Gaussian 16 GINC-CIBELES16 PAULAPLA Optimization imibenconazole_cis CONF31 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-2564769/Gau-10212.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564769/" 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 CONF31 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 1.7279 1.7337 1.7305 1.8187 1.751 1.3349 1.4362 1.3372 1.2604 1.3865 1.3068 1.3086 1.3489 1.512 1.0909 1.0902 1.5001 1.0891 1.0921 1.391 1.3899 1.3853 1.0834 1.3861 1.0822 1.3974 1.3942 1.386 1.0817 1.3841 1.0816 1.0789 1.386 1.3825 1.0821 1.3839 1.0814 1.3862 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 38 100.475 120.7729 110.0412 129.1793 123.8157 102.4776 102.6987 112.182 108.1596 109.2814 108.9049 110.3817 107.8075 113.427 108.9791 103.725 111.5816 111.4345 107.2407 120.2078 114.1702 125.563 120.9367 120.4421 118.621 121.063 120.0733 118.8605 121.136 119.8341 119.0267 122.0097 119.9357 117.8356 119.0938 120.2218 120.6843 119.053 120.1961 120.7438 109.8486 123.0497 127.1011 119.5753 118.8668 121.5538 121.4315 118.8145 119.7538 119.4458 119.527 121.0267 118.9442 120.184 120.8718 119.2519 119.9564 120.7904 119.2592 119.7628 120.9773 114.9336 121.8595 123.2068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 62.5569 -62.3983 -176.392 12.1284 -165.2313 179.3079 0.1623 -68.6376 171.2319 54.1206 110.3269 -9.8035 -126.9149 -0.1868 -179.9269 -179.2398 1.0201 -173.5916 3.447 75.5851 -109.9101 -0.09 179.8187 0.1204 179.8472 -0.0171 -179.9244 -33.4299 149.3751 86.2662 -90.9287 -155.564 27.2411 57.3614 -122.5053 -179.096 1.0373 -59.2476 120.8857 -179.2778 0.0666 0.5913 179.9357 179.5629 0.2274 -0.3069 -179.6424 -0.1447 179.7262 -179.4969 0.374 -0.417 -179.4477 178.9238 -0.1069 -4.4359 174.822 -179.0511 0.2068 -175.5264 4.3311 -0.7951 179.0624 179.1549 -0.604 -0.7154 179.5257 -178.8783 0.8803 0.1469 179.9055 179.5754 -0.4512 0.3124 -179.7141 0.8495 -179.5687 -179.0067 0.5751 -179.9433 -0.2657 0.0834 179.761 179.3716 -0.3044 -0.2066 -179.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2752.2997379872 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= 1.11D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.09D-07 NBFU= 658 Berny optimization. local minimum Step number 24 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00407 0.00652 0.00799 0.01094 0.01673 0.01736 0.02033 0.02112 0.02184 0.02211 0.02237 0.02244 0.02254 0.02265 0.02268 0.02278 0.02279 0.02285 0.02288 0.02291 0.02292 0.02329 0.02403 0.02612 0.02653 0.02717 0.03451 0.03780 0.04438 0.05062 0.06170 0.06849 0.07224 0.10136 0.10211 0.11904 0.13314 0.14396 0.15756 0.15951 0.15984 0.15995 0.16001 0.16006 0.16009 0.16067 0.16311 0.18108 0.21042 0.21888 0.22038 0.22529 0.23062 0.23263 0.23445 0.24035 0.24510 0.24602 0.24866 0.24906 0.25024 0.25106 0.25278 0.26209 0.27091 0.27312 0.29077 0.30829 0.31503 0.32160 0.32659 0.32918 0.33839 0.34524 0.34796 0.35053 0.35323 0.35632 0.35751 0.35759 0.35809 0.35838 0.35938 0.36024 0.36132 0.36391 0.38686 0.40973 0.43321 0.43375 0.44096 0.45385 0.46763 0.47106 0.47597 0.47920 0.48032 0.48190 0.48320 0.48510 0.48857 0.52171 0.53488 0.56245 0.61569 0.64099 0.81023 -6.64344291e-07 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 3.32806 3.34249 3.33408 3.49306 3.35463 2.56975 2.74290 2.54567 2.39792 2.64788 2.49547 2.50077 2.57482 2.88090 2.06302 2.06037 2.84529 2.05805 2.06493 2.64379 2.63981 2.63005 2.05017 2.63312 2.04669 2.65396 2.64944 2.63031 2.04629 2.62527 2.04625 2.03925 2.63031 2.62400 2.04774 2.62397 2.04427 2.63002 2.04568 2.03974 1.76847 2.11049 1.91481 2.25769 2.15443 1.79089 1.79823 1.97065 1.88078 1.89933 1.90195 1.91276 1.89691 1.99204 1.88459 1.79254 1.94972 1.94434 1.89192 2.10299 1.99726 2.18218 2.10873 2.10194 2.07251 2.11271 2.09231 2.07814 2.11314 2.08927 2.08068 2.13931 2.08602 2.05372 2.07315 2.10622 2.10381 2.07333 2.10458 2.10515 1.91982 2.14270 2.22067 2.09471 2.06334 2.12513 2.12100 2.06647 2.09570 2.07964 2.08211 2.12143 2.07038 2.09956 2.11323 2.07689 2.10070 2.10558 2.07695 2.08716 2.11907 2.00103 2.12748 2.15467 1.16253 -1.01669 -3.01359 0.19229 -2.90977 3.12297 0.00098 -1.20141 2.98043 0.92645 1.91633 -0.18502 -2.23900 -0.00190 3.13986 -3.12175 0.02000 -3.05936 0.03827 1.33332 -1.90829 0.00024 3.13805 0.00189 -3.13987 -0.00134 -3.13908 -0.69724 2.48595 1.39196 -1.70803 -2.81752 0.36567 1.10688 -2.03115 -3.03214 0.11302 -0.91337 2.23179 -3.12952 0.00349 0.00857 3.14157 3.13449 0.00741 -0.00361 -3.13069 -0.00189 3.13874 -3.13496 0.00567 -0.00788 -3.13229 3.11928 -0.00514 -0.08617 3.05151 -3.12950 0.00819 -3.06665 0.08125 -0.02021 3.12769 3.13025 -0.01008 -0.01038 3.13247 -3.12544 0.01489 -0.00103 3.13930 -3.14053 -0.00258 0.00490 -3.14034 0.01878 -3.12837 -3.12922 0.00681 3.13966 -0.00665 0.00174 3.13862 3.13190 -0.00495 -0.00412 -3.14097 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00005 -0.00002 -0.00005 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00005 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00008 0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00007 0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 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0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00009 0.00011 -0.00016 0.00003 0.00054 0.00057 0.00056 0.00031 0.00034 0.00033 -0.00001 0.00001 0.00019 0.00022 0.00008 0.00006 -0.00013 -0.00014 -0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00059 -0.00057 -0.00066 -0.00065 -0.00062 -0.00060 0.00016 0.00026 0.00020 0.00029 0.00022 0.00031 0.00012 0.00011 0.00003 0.00002 -0.00011 -0.00011 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00008 -0.00003 -0.00008 -0.00002 0.00004 0.00003 0.00003 0.00002 -0.00007 -0.00004 -0.00007 -0.00004 0.00008 0.00005 0.00006 0.00003 0.00005 0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00002 0.00003 0.00003 0.00005 0.00005 -0.00002 -0.00001 -0.00004 -0.00003 3.32802 3.34244 3.33404 3.49306 3.35459 2.56972 2.74292 2.54567 2.39792 2.64788 2.49548 2.50078 2.57482 2.88091 2.06301 2.06038 2.84526 2.05805 2.06493 2.64379 2.63981 2.63004 2.05017 2.63312 2.04669 2.65398 2.64943 2.63032 2.04629 2.62527 2.04625 2.03925 2.63031 2.62400 2.04774 2.62398 2.04427 2.63002 2.04569 2.03974 1.76847 2.11050 1.91482 2.25766 2.15442 1.79089 1.79823 1.97055 1.88074 1.89939 1.90200 1.91279 1.89691 1.99201 1.88462 1.79250 1.94974 1.94436 1.89192 2.10301 1.99718 2.18224 2.10871 2.10197 2.07251 2.11271 2.09232 2.07813 2.11314 2.08928 2.08067 2.13928 2.08603 2.05373 2.07316 2.10622 2.10380 2.07334 2.10456 2.10515 1.91981 2.14271 2.22067 2.09472 2.06336 2.12511 2.12100 2.06647 2.09570 2.07965 2.08213 2.12141 2.07041 2.09956 2.11321 2.07690 2.10070 2.10558 2.07695 2.08718 2.11905 2.00102 2.12749 2.15467 1.16255 -1.01670 -3.01359 0.19238 -2.90967 3.12282 0.00101 -1.20086 2.98100 0.92701 1.91665 -0.18468 -2.23867 -0.00191 3.13987 -3.12156 0.02022 -3.05928 0.03833 1.33319 -1.90842 0.00020 3.13804 0.00188 -3.13991 -0.00131 -3.13908 -0.69783 2.48538 1.39130 -1.70868 -2.81814 0.36507 1.10704 -2.03090 -3.03194 0.11331 -0.91315 2.23210 -3.12940 0.00360 0.00859 3.14159 3.13439 0.00729 -0.00362 -3.13071 -0.00189 3.13875 -3.13495 0.00568 -0.00790 -3.13230 3.11927 -0.00513 -0.08625 3.05149 -3.12957 0.00817 -3.06660 0.08128 -0.02017 3.12771 3.13019 -0.01011 -0.01045 3.13243 -3.12536 0.01494 -0.00097 3.13933 -3.14049 -0.00256 0.00489 -3.14036 0.01876 -3.12837 -3.12923 0.00683 3.13969 -0.00662 0.00179 3.13867 3.13188 -0.00496 -0.00416 -3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000018 0.001618 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.946133e-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 1.7611 1.7688 1.7643 1.8484 1.7752 1.3599 1.4515 1.3471 1.2689 1.4012 1.3205 1.3233 1.3625 1.5245 1.0917 1.0903 1.5057 1.0891 1.0927 1.399 1.3969 1.3918 1.0849 1.3934 1.0831 1.4044 1.402 1.3919 1.0828 1.3892 1.0828 1.0791 1.3919 1.3886 1.0836 1.3885 1.0818 1.3917 1.0825 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 101.3261 120.9221 109.7104 129.356 123.4397 102.6104 103.031 112.9101 107.7606 108.8237 108.9737 109.5929 108.6852 114.1357 107.9791 102.705 111.7107 111.4025 108.3992 120.4927 114.4345 125.0299 120.8212 120.4323 118.7462 121.0494 119.8804 119.0684 121.0741 119.7066 119.2141 122.5736 119.5199 117.6692 118.7828 120.6777 120.5394 118.7929 120.5834 120.6163 109.9975 122.7674 127.2351 120.0178 118.2207 121.7611 121.5244 118.4 120.0746 119.1547 119.2963 121.549 118.6242 120.2961 121.0794 118.9971 120.3615 120.6406 119.0003 119.5856 121.4136 114.6506 121.8958 123.4533 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 66.608 -58.2519 -172.6662 11.0172 -166.7177 178.9333 0.0559 -68.8354 170.7659 53.0817 109.7977 -10.6009 -128.2852 -0.1087 179.9005 -178.8632 1.146 -175.2884 2.193 76.3938 -109.3367 0.0138 179.7968 0.1084 -179.9013 -0.0768 -179.856 -39.949 142.4347 79.7534 -97.863 -161.4322 20.9515 63.4193 -116.3763 -173.7288 6.4755 -52.3322 127.8721 -179.3081 0.1997 0.4909 179.9988 179.5933 0.4244 -0.2066 -179.3754 -0.1081 179.8368 -179.6199 0.325 -0.4513 -179.4672 178.7215 -0.2943 -4.9373 174.8389 -179.3071 0.469 -175.7059 4.6552 -1.1577 179.2034 179.3502 -0.5775 -0.5948 179.4776 -179.0744 0.8531 -0.0589 179.8686 -179.9392 -0.148 0.2808 -179.928 1.0757 -179.2426 -179.2913 0.3903 179.8895 -0.3808 0.1 179.8297 179.4445 -0.2836 -0.2362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0504347256 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 4.497615 0.000000 5.368573 8.405162 0.000000 4.465391 6.926098 8.432017 0.000000 4.832852 8.611030 7.931004 2.907592 0.000000 3.004794 6.227326 5.900836 2.622127 3.596635 0.000000 5.863387 9.621774 8.315537 3.375793 1.334915 4.047081 0.000000 6.767779 10.230828 9.995340 4.180120 2.165380 5.638860 2.239126 0.000000 3.476336 7.464840 6.681092 2.742311 1.436203 2.468117 2.409670 3.567183 0.000000 4.648469 6.010554 8.546767 1.818677 4.639812 2.819821 5.029428 5.988443 4.143202 0.000000 3.287670 6.689050 6.737922 1.751010 2.447157 1.260420 3.056512 4.423692 1.512007 2.744368 0.000000 3.823251 4.510619 8.120816 2.779771 5.293633 2.996153 5.954404 6.810501 4.489536 1.500074 3.185333 0.000000 3.839558 3.984769 8.756623 3.270160 5.539314 3.910925 6.414633 6.849704 4.809299 2.516062 3.813317 1.391013 0.000000 3.721842 3.984549 7.376388 3.865140 6.123210 3.098129 6.734771 7.861741 5.098114 2.508952 3.768995 1.389910 2.391443 0.000000 2.705924 6.357647 4.517538 3.945491 4.226707 1.386460 4.687106 6.382558 2.913324 4.139962 2.335809 4.040048 4.856157 3.774201 0.000000 3.764197 2.699886 8.714573 4.551134 6.521720 4.707387 7.508916 7.903907 5.634667 3.793927 4.781184 2.417114 1.385278 2.771805 5.359113 0.000000 3.649113 2.699370 7.319197 5.002019 7.032761 4.056243 7.790463 8.806156 5.890005 3.790347 4.749972 2.417757 2.773171 1.386124 4.399223 2.411323 0.000000 5.509134 9.033853 9.024893 3.484647 1.337216 4.715470 2.189433 1.308599 2.505472 5.283024 3.489426 5.887509 5.853719 6.888354 5.402379 6.807552 7.726398 0.000000 1.727936 5.652428 3.978064 4.716600 4.815933 2.434937 5.542738 6.948688 3.385988 4.894277 3.143881 4.397224 4.902267 4.028125 1.397397 5.063913 4.221832 5.816486 0.000000 3.987559 7.474534 3.983274 4.898552 4.932468 2.407338 5.069146 7.036298 3.802011 5.052795 3.341674 5.147980 6.118440 4.735851 1.394192 6.649715 5.398286 6.216620 2.390794 0.000000 3.655146 1.733689 8.013024 5.266302 7.192731 4.752299 8.120190 8.808478 6.112535 4.277051 5.168586 2.777034 2.389000 2.387552 5.142420 1.386041 1.384096 7.673669 4.733198 6.314996 0.000000 2.686817 6.229495 2.692750 6.079857 5.890871 3.702496 6.550803 8.008366 4.498634 6.227557 4.452275 5.675685 6.160507 5.118841 2.429111 6.143260 5.094519 6.895373 1.385958 2.774154 5.621292 0.000000 4.496112 7.936128 2.701410 6.217916 5.977041 3.679773 6.141238 8.074622 4.812532 6.352160 4.588573 6.279880 7.173183 5.699400 2.421881 7.515063 6.116471 7.228745 2.768269 1.382537 7.018210 2.410729 0.000000 3.971581 7.368159 1.730478 6.708328 6.387920 4.170842 6.798910 8.508068 5.094480 6.842389 5.027056 6.491065 7.179015 5.850308 2.787067 7.284304 5.972647 7.522152 2.385943 2.388698 6.704816 1.383943 1.386188 0.000000 6.878123 10.495442 9.545377 4.056759 2.059988 5.235562 1.306804 1.348948 3.439732 5.793494 4.142729 6.785199 7.093912 7.716836 5.951166 8.227306 8.778173 2.075615 6.737290 6.375778 8.990580 7.758694 7.433594 8.057430 0.000000 2.940965 6.932938 6.764709 3.173537 2.056557 2.983807 3.284472 3.883112 1.090926 4.477029 2.131936 4.516994 4.541437 5.148484 3.294754 5.177547 5.726780 2.626970 3.324317 4.382720 5.722680 4.407132 5.249257 5.249575 4.101354 0.000000 3.640299 7.920098 5.865775 3.657058 2.070089 2.668665 2.671584 4.149394 1.090202 4.893877 2.150090 5.198971 5.641551 5.577836 2.618600 6.364801 6.313224 3.223286 3.096657 3.214045 6.658759 3.966527 4.048262 4.360576 3.817897 1.762413 0.000000 4.999132 6.487630 8.216411 2.404576 4.963406 2.674016 5.131723 6.428900 4.418605 1.089072 2.930578 2.153631 3.421652 2.611564 3.913667 4.570291 3.996109 5.800925 4.878557 4.566248 4.783256 6.124151 5.875349 6.534710 6.009950 4.937698 4.979691 0.000000 5.615143 6.500518 9.635639 2.332988 5.233507 3.887795 5.545996 6.252133 4.967220 1.092123 3.671246 2.154141 2.837442 3.240016 5.225025 4.152465 4.439507 5.694143 5.972445 6.099940 4.791763 7.311251 7.415006 7.932640 6.118880 5.280798 5.796262 1.756091 0.000000 4.410294 4.830839 9.481364 3.056250 5.251871 4.368017 6.146752 6.260523 4.777967 2.727516 3.954800 2.149180 1.083383 3.378416 5.427663 2.131082 3.856485 5.342988 5.535712 6.702839 3.366444 6.842115 7.821962 7.870209 6.644847 4.478333 5.736921 3.783507 2.784538 0.000000 4.221376 4.831723 7.070213 4.110520 6.300433 2.973521 6.725808 8.108860 5.280665 2.711606 3.871626 2.144666 3.375902 1.082194 3.563947 3.853930 2.132649 7.215533 4.077826 4.244843 3.364903 5.073402 5.213002 5.559141 7.783204 5.524531 5.618017 2.354841 3.480622 4.278916 0.000000 4.297185 2.849884 9.409322 5.207200 6.974674 5.587751 8.051656 8.177202 6.176695 4.659213 5.512989 3.395544 2.144159 3.853462 6.207801 1.081659 3.392449 7.074852 5.787216 7.542601 2.149704 6.813363 8.367446 8.036908 8.660272 5.575089 6.952402 5.525567 4.901507 2.452704 4.935587 0.000000 4.109151 2.850845 6.973276 5.893726 7.802077 4.584555 8.508353 9.673682 6.580117 4.652842 5.459125 3.395568 3.854786 2.144628 4.669683 3.393136 1.081635 8.585446 4.416903 5.476669 2.148552 5.036968 6.000889 5.793607 9.568631 6.453386 6.860833 4.666020 5.330530 4.938100 2.455270 4.288561 0.000000 5.237575 8.570285 9.176059 3.797049 2.127358 5.023040 3.215210 2.140006 2.840666 5.487607 3.825417 5.854327 5.576700 6.884020 5.665043 6.385736 7.567244 1.078860 5.842589 6.641166 7.328868 6.912519 7.595387 7.707016 3.134645 2.522852 3.631524 6.152595 5.886908 5.006507 7.358343 6.507102 8.459939 0.000000 4.842435 8.159369 4.838225 4.807206 4.953025 2.621122 4.820682 6.934794 4.052687 4.948074 3.460551 5.327062 6.429776 5.003860 2.137478 7.130077 5.869479 6.280213 3.371097 1.082051 6.868781 3.856140 2.137071 3.370599 6.107914 4.832093 3.529497 4.297609 5.914797 6.951035 4.368755 8.066608 5.987224 6.850804 0.000000 2.823764 6.018660 2.844687 6.792822 6.550914 4.575349 7.334920 8.602729 5.162883 6.931597 5.228805 6.207329 6.498991 5.636031 3.405650 6.268230 5.366159 7.428414 2.144149 3.855521 5.696334 1.081391 3.393356 2.149547 8.485021 4.864793 4.692365 6.935502 7.992020 7.185641 5.731130 6.812641 5.258639 7.305896 4.937480 0.000000 5.577297 8.903374 2.856817 7.013048 6.688649 4.543841 6.674897 8.712493 5.644462 7.131818 5.435435 7.170179 8.141992 6.554894 3.397205 8.524038 7.014898 7.972739 3.849447 2.138503 7.993346 3.392281 1.081190 2.150555 7.950499 6.175745 4.814820 6.543273 8.162304 8.788064 5.951973 9.403293 6.827221 8.426756 2.459434 4.290002 0.000000 7.881311 11.466934 10.250887 4.836072 3.100497 6.030094 2.088085 2.139562 4.425001 6.479442 5.014780 7.594966 7.981497 8.515239 6.745638 9.167760 9.643306 3.116236 7.630592 7.016676 9.921847 8.616259 8.062278 8.797519 1.078879 5.152673 4.700021 6.596157 6.718549 7.520842 8.498681 9.627106 10.415567 4.146621 6.616109 9.390029 8.469621 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1652856 0.1416470 0.0878396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.927783 0.000000 5.422361 9.056977 0.000000 4.574591 7.007487 8.520651 0.000000 4.923070 8.911800 7.882183 3.010110 0.000000 3.061439 6.462154 5.958756 2.654721 3.606960 0.000000 5.921331 9.913841 8.128460 3.559694 1.359855 4.039508 0.000000 6.939628 10.600056 9.928355 4.310594 2.187520 5.669419 2.258597 0.000000 3.511441 7.719103 6.714556 2.777475 1.451479 2.480947 2.446337 3.604966 0.000000 4.823954 6.057873 8.691191 1.848448 4.758013 2.886202 5.187024 6.139009 4.215982 0.000000 3.351916 6.887787 6.795948 1.775195 2.480672 1.268925 3.110952 4.477374 1.524507 2.803025 0.000000 4.097612 4.552324 8.398069 2.821315 5.479720 3.141902 6.158281 7.037130 4.630520 1.505661 3.306086 0.000000 4.321192 4.023708 9.206592 3.368311 5.881161 4.159377 6.761247 7.237819 5.100037 2.526430 4.050100 1.399033 0.000000 3.846295 4.024669 7.584289 3.862234 6.203001 3.150247 6.824695 7.992444 5.134216 2.519752 3.793631 1.396928 2.405933 0.000000 2.747487 6.722716 4.560791 3.990817 4.197805 1.401199 4.594476 6.369647 2.917580 4.229985 2.352257 4.236375 5.184438 3.882801 0.000000 4.315627 2.732157 9.276774 4.640445 6.879195 4.971199 7.862224 8.318868 5.943004 3.810407 5.020946 2.429580 1.391762 2.788904 5.735807 0.000000 3.841473 2.731900 7.658571 5.016698 7.163408 4.160522 7.921807 8.993001 5.977761 3.807308 4.819173 2.429456 2.789159 1.393388 4.587061 2.427105 0.000000 5.683391 9.391506 9.040258 3.561190 1.347108 4.751728 2.213495 1.323349 2.530089 5.402860 3.528889 6.093495 6.228258 7.000587 5.420295 7.212130 7.898905 0.000000 1.761136 6.121885 4.014586 4.787520 4.820171 2.460625 5.477838 6.993853 3.398088 5.022073 3.176829 4.642668 5.320815 4.163393 1.404417 5.556296 4.455316 5.892089 0.000000 4.034466 7.865519 4.021876 4.930631 4.856144 2.421766 4.892034 6.938386 3.807743 5.118874 3.355043 5.324559 6.415143 4.855962 1.402021 7.008385 5.607304 6.175357 2.401405 0.000000 4.066126 1.768768 8.530202 5.313471 7.443818 4.949710 8.367227 9.118019 6.319763 4.289229 5.328779 2.783620 2.395800 2.395030 5.454993 1.391898 1.389231 7.971681 5.143407 6.632923 0.000000 2.712433 6.799317 2.723293 6.153075 5.872024 3.733488 6.436089 8.018243 4.511604 6.359917 4.488307 5.933446 6.599522 5.281106 2.442890 6.681691 5.376151 6.953137 1.391900 2.788762 6.093265 0.000000 4.541902 8.421893 2.733945 6.260176 5.889780 3.702656 5.927875 7.957009 4.819507 6.435587 4.609773 6.486075 7.517539 5.850588 2.435069 7.942343 6.376661 7.185127 2.780969 1.388559 7.408354 2.424770 0.000000 4.003481 7.929362 1.764321 6.763444 6.322571 4.194846 6.613241 8.437783 5.099441 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3.412194 2.155784 3.871743 6.635405 1.082849 3.406350 7.579262 6.350489 7.952495 2.154453 7.439213 8.859144 8.616813 9.138150 6.004739 7.307366 5.546318 4.877662 2.471410 4.954718 0.000000 4.168917 2.871882 7.255949 5.892773 7.871805 4.636203 8.575469 9.802566 6.607819 4.675025 5.481596 3.411038 3.871969 2.156243 4.789882 3.407282 1.082830 8.700916 4.551454 5.643125 2.152841 5.230156 6.218522 6.019851 9.672518 6.512299 6.834895 4.695449 5.392641 4.956835 2.472978 4.298903 0.000000 5.466007 8.955714 9.295587 3.809219 2.133724 5.076356 3.239855 2.154985 2.859757 5.577927 3.855088 6.048614 5.949721 6.998542 5.732942 6.806746 7.752486 1.079124 5.985345 6.662186 7.645303 7.056525 7.633219 7.795317 3.161610 2.539778 3.656787 6.180007 5.955089 5.478408 7.356755 7.040101 8.592587 0.000000 4.887790 8.483389 4.880882 4.813478 4.852168 2.622826 4.620338 6.787579 4.050781 4.975453 3.457992 5.455209 6.654070 5.097049 2.141281 7.409189 6.040555 6.193549 3.380739 1.083619 7.120945 3.872325 2.147181 3.381793 5.904045 4.904108 3.537338 4.275152 5.909353 7.182431 4.344171 8.386878 6.136091 6.816406 0.000000 2.838450 6.652639 2.869392 6.874640 6.549291 4.607844 7.238919 8.645616 5.177391 7.078112 5.268368 6.479316 6.970761 5.803479 3.419751 6.856343 5.659423 7.515950 2.151004 3.870525 6.210099 1.081780 3.407591 2.156190 8.433387 5.014278 4.580803 7.001457 8.155366 7.696530 5.702911 7.507941 5.452083 7.487908 4.954063 0.000000 5.624397 9.388986 2.878400 7.050838 6.582050 4.569356 6.427533 8.549248 5.652582 7.205721 5.457046 7.365920 8.467124 6.708951 3.414033 8.934180 7.277881 7.898091 3.863496 2.149306 8.375746 3.404861 1.082529 2.155114 7.696094 6.295895 4.796731 6.556552 8.210671 9.124313 5.962537 9.876095 7.061499 8.436366 2.478769 4.301991 0.000000 7.978761 11.792296 10.000156 5.046668 3.133585 6.032823 2.101233 2.154775 4.472262 6.665780 5.080866 7.824949 8.352421 8.637608 6.653374 9.549286 9.805936 3.143990 7.575149 6.807051 10.198258 8.492218 7.795255 8.572766 1.079385 5.194443 4.735496 6.694331 6.906512 7.986907 8.503839 10.095118 10.515570 4.174655 6.367704 9.290939 8.139736 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1543575 0.1373633 0.0827146 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= 663 662 662 662 663 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 2678.2141871283 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 -0.0468646459 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 2728.5882695440 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 -0.0498590715 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 2697.1722723406 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 -0.0480329373 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 2699.6148048085 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 -0.0484240810 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 2697.3661610156 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 -0.0482348761 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 2695.3618502492 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 -0.0480678090 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 2696.8534568748 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 -0.0482363635 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 2695.8869039886 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 -0.0481370905 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 2696.5699936769 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 -0.0481673757 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 2696.9281418015 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 -0.0481861383 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 2697.4672371812 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 -0.0482199521 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 2699.7259321016 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 -0.0483684926 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 2699.2237742681 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 -0.0483475555 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 2697.7615194088 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 -0.0482477766 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 2697.9270667108 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 -0.0482574694 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 2698.1450911966 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 -0.0482711047 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 2703.3014413223 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 -0.0485947135 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 2687.6651038254 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 -0.0477004912 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 2696.3005034038 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 -0.0481703162 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 2697.8562141730 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 -0.0482553182 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 2698.3340316306 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 -0.0482857450 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 2698.0921596641 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 -0.0482703407 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 2698.0322851802 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 -0.0482665281 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= 1.21D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.17D-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= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19800889914 -2653.39827893759 -0.200270038450 -2653.72876672162 -0.330487784029 -2653.77471728590 -0.045950564282 -2653.80240837480 -0.027691088893 -2653.80301656269 -0.000608187894 -2653.80313333517 -0.000116772480 -2653.80314224058 -0.000008905408 -2653.80314290197 -0.000000661395 -2653.80314310829 -0.000000206320 -2653.80314311500 -0.000000006709 -2653.80314311728 -0.000000002276 -2653.80314311750 -0.000000000219 -2653.80314311771 -0.000000000207 -2653.80314311728 0.000000000423 -2653.80314311768 -0.000000000395 -2653.80314312 16 2.647031174288e+03 -1.176594698635e+04 3.712871506794e+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. -1.51761043e-02 -1.20847010e-01 4.24607650e-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 0.009472462 -0.000997405 0.011854124 0.007452654 0.012080589 0.005433501 -0.006446344 0.013790733 -0.001317519 0.000891634 -0.012132748 0.003201551 0.004349480 0.009574973 0.005196890 0.003813430 0.000776557 -0.008279023 -0.007954872 0.001726818 -0.016704245 -0.002543624 -0.012896938 0.008503625 -0.000527661 0.008786116 0.001858831 0.004292749 -0.001329336 -0.005798267 -0.002837509 -0.001558522 0.003243129 0.000964724 -0.001721792 -0.001750678 0.000433707 -0.003645472 0.003138509 -0.001250977 0.000371192 -0.004632258 -0.002161873 0.000789072 -0.000822905 0.001929033 -0.001111702 0.004755322 0.000233073 0.003619223 -0.003835125 0.007858476 0.006582005 0.012399665 -0.004047080 0.002443850 -0.004195221 -0.001683278 -0.001974108 -0.004489320 -0.003645063 -0.005927947 -0.002596961 0.000937593 0.003993648 0.003088231 -0.003114444 -0.000521718 -0.004181444 0.003275717 -0.006824055 0.001067607 -0.009182296 -0.014609242 -0.004848232 0.000556857 -0.000077747 0.000785110 -0.000188520 0.000226195 -0.001164380 -0.000782670 0.000679371 -0.000218528 0.000527365 -0.000949447 0.001012306 -0.000160017 -0.000859277 0.000436154 -0.000814331 -0.000099391 -0.000741961 0.000601057 0.000493019 0.000956256 0.000275253 0.001161442 -0.000138942 0.000477572 0.000667888 -0.000257732 0.000031325 -0.001300110 -0.000386433 0.000136401 0.000393921 0.000411499 -0.000822885 0.000763377 -0.000596962 -0.000347117 -0.000383034 -0.000386177 0.016704245 0.004926132 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80803676724 -2653.80803854368 -0.000001776435 -2653.80803854281 0.000000000869 -2653.80803856116 -0.000000018349 -2653.80803856217 -0.000000001018 -2653.80803856255 -0.000000000373 -2653.80803856264 -0.000000000088 -2653.80803856239 0.000000000243 -2653.80803856225 0.000000000140 -2653.80803856 9 2.646225465965e+03 -1.165674548032e+04 3.658735820071e+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) PT142878.500S Thu Jul 22 18:48:22 2021 -6.23803601e-02 -2.25542533e-01 4.31385129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8080386 4.201E-9 1.993E-5 -4.2076728,-10.0102156,14.2178884,-12.7801401,1.9919664,5.1838833 C01 [X(C17H13Cl3N4S1)] 0.2103114 -0.2726835 -0.3496665 -0.000011993 0.000004234 -0.000025027 -0.000012592 -0.000028042 -0.000011259 0.000021436 -0.000026279 0.000002270 0.000030599 0.000029466 -0.000004058 0.000001475 -0.000027886 0.000010868 -0.000046525 -0.000034016 0.000003537 0.000020415 -0.000036914 0.000060735 0.000037719 0.000040388 -0.000050533 -0.000014545 -0.000002021 -0.000009342 0.000001783 -0.000036203 -0.000007221 -0.000004846 0.000070671 -0.000001425 -0.000024707 0.000010783 0.000009550 0.000004653 0.000010374 -0.000001646 -0.000008365 -0.000005243 0.000007885 0.000048200 -0.000006557 0.000036803 -0.000001176 0.000007315 -0.000005192 0.000012903 0.000002207 0.000019291 -0.000054487 -0.000018441 -0.000046580 0.000002335 -0.000022275 0.000008713 -0.000001953 0.000009811 0.000001724 -0.000007908 -0.000000717 -0.000015882 -0.000006761 0.000012633 -0.000005367 0.000000364 -0.000003204 0.000009049 0.000004698 0.000005092 0.000002280 0.000006688 0.000065100 0.000028080 -0.000007688 -0.000002419 -0.000011852 -0.000001366 -0.000009092 -0.000001090 -0.000000129 -0.000001395 0.000009125 0.000008632 -0.000000160 -0.000011682 -0.000008041 -0.000003250 -0.000007755 0.000006098 -0.000008621 0.000006018 -0.000000586 0.000002359 -0.000006109 0.000000224 -0.000003069 0.000002573 0.000000406 0.000005112 -0.000000772 0.000000088 0.000003912 0.000001423 0.000004234 -0.000004049 -0.000002581 0.000001179 0.000003019 0.000004650 -0.000000461 -0.000002624 0.000000801 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-CIBELES16 PAULAPLA Optimization imibenconazole_cis CONF31 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 CONF31 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/CONF31/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 1.7611 1.7688 1.7643 1.8484 1.7752 1.3599 1.4515 1.3471 1.2689 1.4012 1.3205 1.3233 1.3625 1.5245 1.0917 1.0903 1.5057 1.0891 1.0927 1.399 1.3969 1.3918 1.0849 1.3934 1.0831 1.4044 1.402 1.3919 1.0828 1.3892 1.0828 1.0791 1.3919 1.3886 1.0836 1.3885 1.0818 1.3917 1.0825 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 101.3261 120.9221 109.7104 129.356 123.4397 102.6104 103.031 112.9101 107.7606 108.8237 108.9737 109.5929 108.6852 114.1357 107.9791 102.705 111.7107 111.4025 108.3992 120.4927 114.4345 125.0299 120.8212 120.4323 118.7462 121.0494 119.8804 119.0684 121.0741 119.7066 119.2141 122.5736 119.5199 117.6692 118.7828 120.6777 120.5394 118.7929 120.5834 120.6163 109.9975 122.7674 127.2351 120.0178 118.2207 121.7611 121.5244 118.4 120.0746 119.1547 119.2963 121.549 118.6242 120.2961 121.0794 118.9971 120.3615 120.6406 119.0003 119.5856 121.4136 114.6506 121.8958 123.4533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 66.608 -58.2519 -172.6662 11.0172 -166.7177 178.9333 0.0559 -68.8354 170.7659 53.0817 109.7977 -10.6009 -128.2852 -0.1087 179.9005 -178.8632 1.146 -175.2884 2.193 76.3938 -109.3367 0.0138 179.7968 0.1084 -179.9013 -0.0768 -179.856 -39.949 142.4347 79.7534 -97.863 -161.4322 20.9515 63.4193 -116.3763 -173.7288 6.4755 -52.3322 127.8721 -179.3081 0.1997 0.4909 179.9988 179.5933 0.4244 -0.2066 -179.3754 -0.1081 179.8368 -179.6199 0.325 -0.4513 -179.4672 178.7215 -0.2943 -4.9373 174.8389 -179.3071 0.469 -175.7059 4.6552 -1.1577 179.2034 179.3502 -0.5775 -0.5948 179.4776 -179.0744 0.8531 -0.0589 179.8686 -179.9392 -0.148 0.2808 -179.928 1.0757 -179.2426 -179.2913 0.3903 179.8895 -0.3808 0.1 179.8297 179.4445 -0.2836 -0.2362 -179.9644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00263 0.00292 0.00397 0.00539 0.00850 0.00978 0.01452 0.01673 0.01704 0.01714 0.01727 0.01796 0.02033 0.02138 0.02196 0.02329 0.02392 0.02448 0.02530 0.02561 0.02697 0.02823 0.02836 0.02857 0.02911 0.03075 0.03229 0.03684 0.04870 0.05027 0.05359 0.05798 0.06258 0.06752 0.07292 0.08988 0.09173 0.10849 0.11178 0.11178 0.11449 0.11581 0.11670 0.11807 0.12133 0.12384 0.12533 0.13209 0.14632 0.15138 0.15341 0.15550 0.16333 0.16851 0.17144 0.18006 0.18362 0.19020 0.19270 0.19326 0.19486 0.20405 0.20673 0.21712 0.22670 0.23223 0.23475 0.24872 0.25002 0.25235 0.25392 0.29097 0.29494 0.30577 0.31593 0.33346 0.33591 0.33673 0.34058 0.34552 0.34844 0.35491 0.35783 0.35909 0.36008 0.36110 0.36177 0.36347 0.36924 0.37128 0.37182 0.37925 0.40201 0.40993 0.41837 0.41952 0.44288 0.44657 0.45585 0.46258 0.46286 0.46564 0.47859 0.49810 0.50485 0.50756 0.55420 0.73129 Angle between quadratic step and forces= 73.82 degrees. 1 2 3 0.01436662 0.00005143 0.00000000 0.00002571 0.00000004 0.00000004 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 3.32806 3.34249 3.33408 3.49306 3.35463 2.56975 2.74290 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3.32795 3.34238 3.33399 3.49317 3.35469 2.56966 2.74287 2.54558 2.39776 2.64752 2.49535 2.50066 2.57473 2.88087 2.06296 2.06037 2.84537 2.05804 2.06496 2.64365 2.63978 2.63014 2.05014 2.63295 2.04668 2.65406 2.64944 2.63021 2.04626 2.62518 2.04620 2.03925 2.63030 2.62397 2.04775 2.62393 2.04425 2.63001 2.04568 2.03975 1.76842 2.11046 1.91478 2.25774 2.15477 1.79092 1.79823 1.97038 1.88077 1.89931 1.90211 1.91284 1.89698 1.99200 1.88495 1.79235 1.94931 1.94477 1.89178 2.10260 1.99744 2.18237 2.10924 2.10147 2.07246 2.11265 2.09238 2.07812 2.11328 2.08912 2.08069 2.13881 2.08646 2.05372 2.07319 2.10622 2.10377 2.07326 2.10459 2.10521 1.91983 2.14264 2.22071 2.09484 2.06324 2.12510 2.12098 2.06649 2.09570 2.07971 2.08205 2.12143 2.07039 2.09946 2.11333 2.07691 2.10077 2.10550 2.07695 2.08714 2.11909 2.00102 2.12751 2.15465 1.15458 -1.02435 -3.02116 0.19363 -2.90760 3.12260 0.00105 -1.20209 2.97971 0.92567 1.91510 -0.18628 -2.24032 -0.00183 3.13983 -3.12120 0.02046 -3.05417 0.04254 1.33067 -1.91155 0.00006 3.13807 0.00173 -3.13994 -0.00112 -3.13907 -0.69748 2.48661 1.39165 -1.70745 -2.81761 0.36648 1.10389 -2.03338 -3.03500 0.11093 -0.91639 2.22953 -3.12812 0.00421 0.00922 3.14154 3.13338 0.00652 -0.00397 -3.13083 -0.00217 3.13821 -3.13457 0.00581 -0.00815 -3.13211 3.11878 -0.00518 -0.08664 3.05083 -3.12938 0.00808 -3.06607 0.08175 -0.02024 3.12757 3.12954 -0.01046 -0.01084 3.13234 -3.12445 0.01554 -0.00050 3.13950 -3.14059 -0.00254 0.00505 -3.14008 0.01890 -3.12839 -3.12902 0.00687 3.13958 -0.00671 0.00156 3.13845 3.13184 -0.00502 -0.00404 -3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000018 0.060814 0.014373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.346448e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.0322851802 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 -0.0482665281 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.927783 0.000000 5.422361 9.056977 0.000000 4.574591 7.007487 8.520651 0.000000 4.923070 8.911800 7.882183 3.010110 0.000000 3.061439 6.462154 5.958756 2.654721 3.606960 0.000000 5.921331 9.913841 8.128460 3.559694 1.359855 4.039508 0.000000 6.939628 10.600056 9.928355 4.310594 2.187520 5.669419 2.258597 0.000000 3.511441 7.719103 6.714556 2.777475 1.451479 2.480947 2.446337 3.604966 0.000000 4.823954 6.057873 8.691191 1.848448 4.758013 2.886202 5.187024 6.139009 4.215982 0.000000 3.351916 6.887787 6.795948 1.775195 2.480672 1.268925 3.110952 4.477374 1.524507 2.803025 0.000000 4.097612 4.552324 8.398069 2.821315 5.479720 3.141902 6.158281 7.037130 4.630520 1.505661 3.306086 0.000000 4.321192 4.023708 9.206592 3.368311 5.881161 4.159377 6.761247 7.237819 5.100037 2.526430 4.050100 1.399033 0.000000 3.846295 4.024669 7.584289 3.862234 6.203001 3.150247 6.824695 7.992444 5.134216 2.519752 3.793631 1.396928 2.405933 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1543575 0.1373633 0.0827146 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= 1.21D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.17D-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= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80803856240 -2653.80803856 1 2.646225466163e+03 -1.165674547837e+04 3.658735817921e+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= 750000000 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= 3.82D+02 6.96D+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= 5.82D+01 1.06D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.28D-01 5.33D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.47D-03 3.90D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.05D-05 2.90D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.27D-08 1.44D-05. 68 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.28D-11 5.13D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 5.86D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.458 -31.514 454.189 54.846 20.801 321.599 417.110 -40.230 512.111 70.753 33.916 395.501 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT65992.600S Thu Jul 22 19:57:13 2021 -6.23800611e-02 -2.25542586e-01 4.31385083e-01 3.80457857e+02 -3.15139567e+01 4.54189095e+02 5.48463007e+01 2.08010800e+01 3.21598538e+02 -8.8937 -5.8175 -0.0025 -0.0017 -0.0015 4.1775 7.9946 22.8895 26.3093 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 -7.9426 22.7983 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-0.000036926 0.000060714 0.000037718 0.000040399 -0.000050548 -0.000014545 -0.000002003 -0.000009344 0.000001779 -0.000036195 -0.000007221 -0.000004851 0.000070637 -0.000001406 -0.000024702 0.000010775 0.000009544 0.000004654 0.000010367 -0.000001647 -0.000008375 -0.000005242 0.000007889 0.000048183 -0.000006524 0.000036803 -0.000001171 0.000007315 -0.000005192 0.000012908 0.000002214 0.000019293 -0.000054494 -0.000018468 -0.000046570 0.000002322 -0.000022251 0.000008711 -0.000001957 0.000009807 0.000001716 -0.000007909 -0.000000711 -0.000015884 -0.000006768 0.000012624 -0.000005372 0.000000369 -0.000003186 0.000009059 0.000004723 0.000005057 0.000002291 0.000006690 0.000065089 0.000028098 -0.000007686 -0.000002418 -0.000011851 -0.000001369 -0.000009088 -0.000001092 -0.000000129 -0.000001395 0.000009124 0.000008632 -0.000000159 -0.000011682 -0.000008040 -0.000003251 -0.000007754 0.000006097 -0.000008621 0.000006015 -0.000000584 0.000002359 -0.000006106 0.000000224 -0.000003070 0.000002573 0.000000407 0.000005115 -0.000000772 0.000000088 0.000003911 0.000001423 0.000004234 -0.000004053 -0.000002584 0.000001180 0.000003018 0.000004651 -0.000000457 -0.000002618 0.000000802 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 CONF31 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 2698.0322851802 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 -0.0482665281 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.927783 0.000000 5.422361 9.056977 0.000000 4.574591 7.007487 8.520651 0.000000 4.923070 8.911800 7.882183 3.010110 0.000000 3.061439 6.462154 5.958756 2.654721 3.606960 0.000000 5.921331 9.913841 8.128460 3.559694 1.359855 4.039508 0.000000 6.939628 10.600056 9.928355 4.310594 2.187520 5.669419 2.258597 0.000000 3.511441 7.719103 6.714556 2.777475 1.451479 2.480947 2.446337 3.604966 0.000000 4.823954 6.057873 8.691191 1.848448 4.758013 2.886202 5.187024 6.139009 4.215982 0.000000 3.351916 6.887787 6.795948 1.775195 2.480672 1.268925 3.110952 4.477374 1.524507 2.803025 0.000000 4.097612 4.552324 8.398069 2.821315 5.479720 3.141902 6.158281 7.037130 4.630520 1.505661 3.306086 0.000000 4.321192 4.023708 9.206592 3.368311 5.881161 4.159377 6.761247 7.237819 5.100037 2.526430 4.050100 1.399033 0.000000 3.846295 4.024669 7.584289 3.862234 6.203001 3.150247 6.824695 7.992444 5.134216 2.519752 3.793631 1.396928 2.405933 0.000000 2.747487 6.722716 4.560791 3.990817 4.197805 1.401199 4.594476 6.369647 2.917580 4.229985 2.352257 4.236375 5.184438 3.882801 0.000000 4.315627 2.732157 9.276774 4.640445 6.879195 4.971199 7.862224 8.318868 5.943004 3.810407 5.020946 2.429580 1.391762 2.788904 5.735807 0.000000 3.841473 2.731900 7.658571 5.016698 7.163408 4.160522 7.921807 8.993001 5.977761 3.807308 4.819173 2.429456 2.789159 1.393388 4.587061 2.427105 0.000000 5.683391 9.391506 9.040258 3.561190 1.347108 4.751728 2.213495 1.323349 2.530089 5.402860 3.528889 6.093495 6.228258 7.000587 5.420295 7.212130 7.898905 0.000000 1.761136 6.121885 4.014586 4.787520 4.820171 2.460625 5.477838 6.993853 3.398088 5.022073 3.176829 4.642668 5.320815 4.163393 1.404417 5.556296 4.455316 5.892089 0.000000 4.034466 7.865519 4.021876 4.930631 4.856144 2.421766 4.892034 6.938386 3.807743 5.118874 3.355043 5.324559 6.415143 4.855962 1.402021 7.008385 5.607304 6.175357 2.401405 0.000000 4.066126 1.768768 8.530202 5.313471 7.443818 4.949710 8.367227 9.118019 6.319763 4.289229 5.328779 2.783620 2.395800 2.395030 5.454993 1.391898 1.389231 7.971681 5.143407 6.632923 0.000000 2.712433 6.799317 2.723293 6.153075 5.872024 3.733488 6.436089 8.018243 4.511604 6.359917 4.488307 5.933446 6.599522 5.281106 2.442890 6.681691 5.376151 6.953137 1.391900 2.788762 6.093265 0.000000 4.541902 8.421893 2.733945 6.260176 5.889780 3.702656 5.927875 7.957009 4.819507 6.435587 4.609773 6.486075 7.517539 5.850588 2.435069 7.942343 6.376661 7.185127 2.780969 1.388559 7.408354 2.424770 0.000000 4.003481 7.929362 1.764321 6.763444 6.322571 4.194846 6.613241 8.437783 5.099441 6.950241 5.052281 6.727701 7.579621 6.014720 2.796473 7.783405 6.259771 7.519451 2.391074 2.395558 7.156420 1.388547 1.391747 0.000000 6.992275 10.829781 9.371107 4.244249 2.092163 5.247187 1.320545 1.362539 3.485873 5.965807 4.205988 7.012301 7.469722 7.836990 5.886075 8.616771 8.944038 2.102591 6.713695 6.211054 9.273921 7.681324 7.229100 7.893274 0.000000 3.059529 7.232625 6.935551 3.148984 2.065268 3.039693 3.317046 3.915543 1.091704 4.530282 2.144338 4.658630 4.847003 5.200726 3.392474 5.521582 5.842522 2.645740 3.455263 4.484701 5.966642 4.552912 5.373244 5.386877 4.142596 0.000000 3.545282 8.137479 5.817195 3.701656 2.077690 2.645330 2.690712 4.182865 1.090303 4.953949 2.151197 5.310661 5.899935 5.573845 2.551978 6.640985 6.355926 3.247214 2.990632 3.187758 6.829097 3.865079 4.007867 4.281768 3.852590 1.772918 0.000000 5.100337 6.538294 8.286019 2.417768 5.008802 2.680890 5.206762 6.496520 4.437447 1.089073 2.936437 2.160155 3.431678 2.626150 3.937463 4.587866 4.016995 5.847154 4.930330 4.571301 4.798427 6.179307 5.893123 6.569603 6.094940 4.949534 4.990281 0.000000 5.817796 6.545339 9.776583 2.345045 5.336295 3.942016 5.695461 6.391906 5.023395 1.092715 3.713154 2.159122 2.802756 3.288277 5.305166 4.137378 4.483690 5.796727 6.106593 6.144194 4.802880 7.450348 7.479819 8.035048 6.285626 5.314320 5.844698 1.769563 0.000000 4.938899 4.872440 9.957585 3.196128 5.686091 4.641541 6.584779 6.749977 5.144552 2.733766 4.241971 2.155605 1.084904 3.392392 5.778697 2.140380 3.874037 5.818195 5.985368 7.013982 3.377002 7.312478 8.181766 8.294306 7.117640 4.855249 6.072756 3.787043 2.709427 0.000000 4.169930 4.873495 7.101524 4.066592 6.257791 2.884843 6.692323 8.120583 5.195009 2.719907 3.785985 2.150338 3.389834 1.083063 3.501365 3.871889 2.141889 7.208421 4.018937 4.214487 3.375044 5.042284 5.204755 5.543959 7.782834 5.459567 5.485320 2.371482 3.551887 4.291333 0.000000 4.930537 2.869866 10.065824 5.323430 7.416959 5.888215 8.484823 8.691837 6.560078 4.681008 5.799874 3.412194 2.155784 3.871743 6.635405 1.082849 3.406350 7.579262 6.350489 7.952495 2.154453 7.439213 8.859144 8.616813 9.138150 6.004739 7.307366 5.546318 4.877662 2.471410 4.954718 0.000000 4.168917 2.871882 7.255949 5.892773 7.871805 4.636203 8.575469 9.802566 6.607819 4.675025 5.481596 3.411038 3.871969 2.156243 4.789882 3.407282 1.082830 8.700916 4.551454 5.643125 2.152841 5.230156 6.218522 6.019851 9.672518 6.512299 6.834895 4.695449 5.392641 4.956835 2.472978 4.298903 0.000000 5.466007 8.955714 9.295587 3.809219 2.133724 5.076356 3.239855 2.154985 2.859757 5.577927 3.855088 6.048614 5.949721 6.998542 5.732942 6.806746 7.752486 1.079124 5.985345 6.662186 7.645303 7.056525 7.633219 7.795317 3.161610 2.539778 3.656787 6.180007 5.955089 5.478408 7.356755 7.040101 8.592587 0.000000 4.887790 8.483389 4.880882 4.813478 4.852168 2.622826 4.620338 6.787579 4.050781 4.975453 3.457992 5.455209 6.654070 5.097049 2.141281 7.409189 6.040555 6.193549 3.380739 1.083619 7.120945 3.872325 2.147181 3.381793 5.904045 4.904108 3.537338 4.275152 5.909353 7.182431 4.344171 8.386878 6.136091 6.816406 0.000000 2.838450 6.652639 2.869392 6.874640 6.549291 4.607844 7.238919 8.645616 5.177391 7.078112 5.268368 6.479316 6.970761 5.803479 3.419751 6.856343 5.659423 7.515950 2.151004 3.870525 6.210099 1.081780 3.407591 2.156190 8.433387 5.014278 4.580803 7.001457 8.155366 7.696530 5.702911 7.507941 5.452083 7.487908 4.954063 0.000000 5.624397 9.388986 2.878400 7.050838 6.582050 4.569356 6.427533 8.549248 5.652582 7.205721 5.457046 7.365920 8.467124 6.708951 3.414033 8.934180 7.277881 7.898091 3.863496 2.149306 8.375746 3.404861 1.082529 2.155114 7.696094 6.295895 4.796731 6.556552 8.210671 9.124313 5.962537 9.876095 7.061499 8.436366 2.478769 4.301991 0.000000 7.978761 11.792296 10.000156 5.046668 3.133585 6.032823 2.101233 2.154775 4.472262 6.665780 5.080866 7.824949 8.352421 8.637608 6.653374 9.549286 9.805936 3.143990 7.575149 6.807051 10.198258 8.492218 7.795255 8.572766 1.079385 5.194443 4.735496 6.694331 6.906512 7.986907 8.503839 10.095118 10.515570 4.174655 6.367704 9.290939 8.139736 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1543575 0.1373633 0.0827146 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= 1.21D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.17D-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= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80803856234 -2653.80803856 1 2.646225465605e+03 -1.165674547964e+04 3.658735819749e+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. PT620.200S Thu Jul 22 19:57:56 2021 GINC-CIBELES16 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8080386 RMSD=7.243e-09 Dipole=0.2103116,-0.2726833,-0.3496669 Quadrupole=-4.2076711,-10.0102207,14.2178918,-12.780142,1.9919679,5.1838873 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2066279125 1.5289659501 1.1753684 0 5.0782395445 2.2336977801 0.9434189288 0 -3.2824264438 4.6301736211 -1.5834366305 0 0.3908048515 -2.8910041768 0.010538725 0 -2.3542193831 -2.6753228788 1.2267163834 0 -0.4247016049 -0.56242757 -0.9693701597 0 -3.1366333479 -3.277691417 0.291736901 0 -2.9625897288 -4.5694941072 2.1362465256 0 -1.7392168287 -1.3865641342 0.966590733 0 1.7827906409 -2.4164951702 -1.109272604 0 -0.6460487291 -1.4538717834 -0.0938683292 0 2.615112507 -1.2679396429 -0.604223531 0 3.3463833785 -1.3803195046 0.5831718021 0 2.6670191592 -0.0658823077 -1.3139923243 0 -1.1419345847 0.6388022129 -1.0467195187 0 4.1059474692 -0.3168534022 1.0618205005 0 3.4261701684 1.0084147669 -0.8545310863 0 -2.2620805823 -3.461373264 2.3168243263 0 -0.9193844784 1.7103412312 -0.1665699185 0 -2.0370370738 0.8419199737 -2.1065296155 0 4.1300544718 0.8700604042 0.3351615483 0 -1.5653564567 2.9332978085 -0.3230367036 0 -2.7029836986 2.0489116519 -2.2732101243 0 -2.455886222 3.0850954056 -1.3775396378 0 -3.4755329934 -4.4081114722 0.8843055084 0 -1.3044683773 -1.030083859 1.9023964 0 -2.512072251 -0.6852424838 0.6509905476 0 1.3664229316 -2.2098166596 -2.0941597966 0 2.3681125765 -3.3373150496 -1.1685693397 0 3.3193030966 -2.3055209548 1.1491091789 0 2.0989289323 0.0416182131 -2.2298207435 0 4.6675789681 -0.409557768 1.9829817771 0 3.4538872826 1.9395216267 -1.4066118783 0 -1.6885121043 -3.1862193498 3.1885003677 0 -2.2075791613 0.0272805993 -2.8004376215 0 -1.3753005233 3.7432617494 0.3684009585 0 -3.3994395214 2.1811474816 -3.0913375919 0 -4.112207174 -5.1353436259 0.4038346057 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 CONF31 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 2698.0322851802 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 -0.0482665281 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.927783 0.000000 5.422361 9.056977 0.000000 4.574591 7.007487 8.520651 0.000000 4.923070 8.911800 7.882183 3.010110 0.000000 3.061439 6.462154 5.958756 2.654721 3.606960 0.000000 5.921331 9.913841 8.128460 3.559694 1.359855 4.039508 0.000000 6.939628 10.600056 9.928355 4.310594 2.187520 5.669419 2.258597 0.000000 3.511441 7.719103 6.714556 2.777475 1.451479 2.480947 2.446337 3.604966 0.000000 4.823954 6.057873 8.691191 1.848448 4.758013 2.886202 5.187024 6.139009 4.215982 0.000000 3.351916 6.887787 6.795948 1.775195 2.480672 1.268925 3.110952 4.477374 1.524507 2.803025 0.000000 4.097612 4.552324 8.398069 2.821315 5.479720 3.141902 6.158281 7.037130 4.630520 1.505661 3.306086 0.000000 4.321192 4.023708 9.206592 3.368311 5.881161 4.159377 6.761247 7.237819 5.100037 2.526430 4.050100 1.399033 0.000000 3.846295 4.024669 7.584289 3.862234 6.203001 3.150247 6.824695 7.992444 5.134216 2.519752 3.793631 1.396928 2.405933 0.000000 2.747487 6.722716 4.560791 3.990817 4.197805 1.401199 4.594476 6.369647 2.917580 4.229985 2.352257 4.236375 5.184438 3.882801 0.000000 4.315627 2.732157 9.276774 4.640445 6.879195 4.971199 7.862224 8.318868 5.943004 3.810407 5.020946 2.429580 1.391762 2.788904 5.735807 0.000000 3.841473 2.731900 7.658571 5.016698 7.163408 4.160522 7.921807 8.993001 5.977761 3.807308 4.819173 2.429456 2.789159 1.393388 4.587061 2.427105 0.000000 5.683391 9.391506 9.040258 3.561190 1.347108 4.751728 2.213495 1.323349 2.530089 5.402860 3.528889 6.093495 6.228258 7.000587 5.420295 7.212130 7.898905 0.000000 1.761136 6.121885 4.014586 4.787520 4.820171 2.460625 5.477838 6.993853 3.398088 5.022073 3.176829 4.642668 5.320815 4.163393 1.404417 5.556296 4.455316 5.892089 0.000000 4.034466 7.865519 4.021876 4.930631 4.856144 2.421766 4.892034 6.938386 3.807743 5.118874 3.355043 5.324559 6.415143 4.855962 1.402021 7.008385 5.607304 6.175357 2.401405 0.000000 4.066126 1.768768 8.530202 5.313471 7.443818 4.949710 8.367227 9.118019 6.319763 4.289229 5.328779 2.783620 2.395800 2.395030 5.454993 1.391898 1.389231 7.971681 5.143407 6.632923 0.000000 2.712433 6.799317 2.723293 6.153075 5.872024 3.733488 6.436089 8.018243 4.511604 6.359917 4.488307 5.933446 6.599522 5.281106 2.442890 6.681691 5.376151 6.953137 1.391900 2.788762 6.093265 0.000000 4.541902 8.421893 2.733945 6.260176 5.889780 3.702656 5.927875 7.957009 4.819507 6.435587 4.609773 6.486075 7.517539 5.850588 2.435069 7.942343 6.376661 7.185127 2.780969 1.388559 7.408354 2.424770 0.000000 4.003481 7.929362 1.764321 6.763444 6.322571 4.194846 6.613241 8.437783 5.099441 6.950241 5.052281 6.727701 7.579621 6.014720 2.796473 7.783405 6.259771 7.519451 2.391074 2.395558 7.156420 1.388547 1.391747 0.000000 6.992275 10.829781 9.371107 4.244249 2.092163 5.247187 1.320545 1.362539 3.485873 5.965807 4.205988 7.012301 7.469722 7.836990 5.886075 8.616771 8.944038 2.102591 6.713695 6.211054 9.273921 7.681324 7.229100 7.893274 0.000000 3.059529 7.232625 6.935551 3.148984 2.065268 3.039693 3.317046 3.915543 1.091704 4.530282 2.144338 4.658630 4.847003 5.200726 3.392474 5.521582 5.842522 2.645740 3.455263 4.484701 5.966642 4.552912 5.373244 5.386877 4.142596 0.000000 3.545282 8.137479 5.817195 3.701656 2.077690 2.645330 2.690712 4.182865 1.090303 4.953949 2.151197 5.310661 5.899935 5.573845 2.551978 6.640985 6.355926 3.247214 2.990632 3.187758 6.829097 3.865079 4.007867 4.281768 3.852590 1.772918 0.000000 5.100337 6.538294 8.286019 2.417768 5.008802 2.680890 5.206762 6.496520 4.437447 1.089073 2.936437 2.160155 3.431678 2.626150 3.937463 4.587866 4.016995 5.847154 4.930330 4.571301 4.798427 6.179307 5.893123 6.569603 6.094940 4.949534 4.990281 0.000000 5.817796 6.545339 9.776583 2.345045 5.336295 3.942016 5.695461 6.391906 5.023395 1.092715 3.713154 2.159122 2.802756 3.288277 5.305166 4.137378 4.483690 5.796727 6.106593 6.144194 4.802880 7.450348 7.479819 8.035048 6.285626 5.314320 5.844698 1.769563 0.000000 4.938899 4.872440 9.957585 3.196128 5.686091 4.641541 6.584779 6.749977 5.144552 2.733766 4.241971 2.155605 1.084904 3.392392 5.778697 2.140380 3.874037 5.818195 5.985368 7.013982 3.377002 7.312478 8.181766 8.294306 7.117640 4.855249 6.072756 3.787043 2.709427 0.000000 4.169930 4.873495 7.101524 4.066592 6.257791 2.884843 6.692323 8.120583 5.195009 2.719907 3.785985 2.150338 3.389834 1.083063 3.501365 3.871889 2.141889 7.208421 4.018937 4.214487 3.375044 5.042284 5.204755 5.543959 7.782834 5.459567 5.485320 2.371482 3.551887 4.291333 0.000000 4.930537 2.869866 10.065824 5.323430 7.416959 5.888215 8.484823 8.691837 6.560078 4.681008 5.799874 3.412194 2.155784 3.871743 6.635405 1.082849 3.406350 7.579262 6.350489 7.952495 2.154453 7.439213 8.859144 8.616813 9.138150 6.004739 7.307366 5.546318 4.877662 2.471410 4.954718 0.000000 4.168917 2.871882 7.255949 5.892773 7.871805 4.636203 8.575469 9.802566 6.607819 4.675025 5.481596 3.411038 3.871969 2.156243 4.789882 3.407282 1.082830 8.700916 4.551454 5.643125 2.152841 5.230156 6.218522 6.019851 9.672518 6.512299 6.834895 4.695449 5.392641 4.956835 2.472978 4.298903 0.000000 5.466007 8.955714 9.295587 3.809219 2.133724 5.076356 3.239855 2.154985 2.859757 5.577927 3.855088 6.048614 5.949721 6.998542 5.732942 6.806746 7.752486 1.079124 5.985345 6.662186 7.645303 7.056525 7.633219 7.795317 3.161610 2.539778 3.656787 6.180007 5.955089 5.478408 7.356755 7.040101 8.592587 0.000000 4.887790 8.483389 4.880882 4.813478 4.852168 2.622826 4.620338 6.787579 4.050781 4.975453 3.457992 5.455209 6.654070 5.097049 2.141281 7.409189 6.040555 6.193549 3.380739 1.083619 7.120945 3.872325 2.147181 3.381793 5.904045 4.904108 3.537338 4.275152 5.909353 7.182431 4.344171 8.386878 6.136091 6.816406 0.000000 2.838450 6.652639 2.869392 6.874640 6.549291 4.607844 7.238919 8.645616 5.177391 7.078112 5.268368 6.479316 6.970761 5.803479 3.419751 6.856343 5.659423 7.515950 2.151004 3.870525 6.210099 1.081780 3.407591 2.156190 8.433387 5.014278 4.580803 7.001457 8.155366 7.696530 5.702911 7.507941 5.452083 7.487908 4.954063 0.000000 5.624397 9.388986 2.878400 7.050838 6.582050 4.569356 6.427533 8.549248 5.652582 7.205721 5.457046 7.365920 8.467124 6.708951 3.414033 8.934180 7.277881 7.898091 3.863496 2.149306 8.375746 3.404861 1.082529 2.155114 7.696094 6.295895 4.796731 6.556552 8.210671 9.124313 5.962537 9.876095 7.061499 8.436366 2.478769 4.301991 0.000000 7.978761 11.792296 10.000156 5.046668 3.133585 6.032823 2.101233 2.154775 4.472262 6.665780 5.080866 7.824949 8.352421 8.637608 6.653374 9.549286 9.805936 3.143990 7.575149 6.807051 10.198258 8.492218 7.795255 8.572766 1.079385 5.194443 4.735496 6.694331 6.906512 7.986907 8.503839 10.095118 10.515570 4.174655 6.367704 9.290939 8.139736 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1543575 0.1373633 0.0827146 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= 1.21D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.17D-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= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80803856234 -2653.80803856220 0.000000000135 -2653.80803856 2 2.646225466012e+03 -1.165674547626e+04 3.658735815961e+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 4.1481 298.89 0.0949 0.000 105 106 0.67218 -2653.65559917 2 Singlet-A 4.6315 267.70 0.0298 0.000 102 106 -0.16735 105 107 0.62265 3 Singlet-A 4.7686 260.00 0.1401 0.000 104 106 0.65767 105 108 0.16905 4 Singlet-A 4.7916 258.75 0.0145 0.000 103 108 0.12320 104 106 -0.15234 104 109 -0.11217 105 108 0.64604 5 Singlet-A 5.0143 247.26 0.1523 0.000 103 106 0.49293 103 108 -0.10411 104 106 -0.12926 104 109 0.18486 105 108 0.11015 105 109 0.25084 105 110 -0.22305 105 111 0.11747 6 Singlet-A 5.0690 244.59 0.0275 0.000 101 108 -0.22998 101 109 0.11416 102 108 0.15771 104 108 0.42127 104 109 0.31365 104 110 0.20622 105 109 -0.16494 7 Singlet-A 5.0920 243.49 0.0133 0.000 103 106 -0.18947 104 108 0.21657 105 107 -0.10589 105 109 0.59191 105 110 0.14297 105 112 -0.12311 8 Singlet-A 5.1701 239.81 0.0328 0.000 103 106 0.30992 103 107 0.12807 103 108 0.24943 104 107 0.47734 104 108 0.22004 105 108 -0.11506 9 Singlet-A 5.1888 238.95 0.0005 0.000 105 112 0.65382 10 Singlet-A 5.2094 238.00 0.0731 0.000 102 106 -0.10059 103 106 0.10947 103 108 -0.24668 104 107 0.11968 104 108 -0.19446 104 109 0.12364 105 110 0.55158 105 112 0.10188 PT30279.400S Thu Jul 22 20:29:36 2021 GINC-CIBELES16 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8080386 RMSD=3.253e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2066279125 1.5289659501 1.1753684 0 5.0782395445 2.2336977801 0.9434189288 0 -3.2824264438 4.6301736211 -1.5834366305 0 0.3908048515 -2.8910041768 0.010538725 0 -2.3542193831 -2.6753228788 1.2267163834 0 -0.4247016049 -0.56242757 -0.9693701597 0 -3.1366333479 -3.277691417 0.291736901 0 -2.9625897288 -4.5694941072 2.1362465256 0 -1.7392168287 -1.3865641342 0.966590733 0 1.7827906409 -2.4164951702 -1.109272604 0 -0.6460487291 -1.4538717834 -0.0938683292 0 2.615112507 -1.2679396429 -0.604223531 0 3.3463833785 -1.3803195046 0.5831718021 0 2.6670191592 -0.0658823077 -1.3139923243 0 -1.1419345847 0.6388022129 -1.0467195187 0 4.1059474692 -0.3168534022 1.0618205005 0 3.4261701684 1.0084147669 -0.8545310863 0 -2.2620805823 -3.461373264 2.3168243263 0 -0.9193844784 1.7103412312 -0.1665699185 0 -2.0370370738 0.8419199737 -2.1065296155 0 4.1300544718 0.8700604042 0.3351615483 0 -1.5653564567 2.9332978085 -0.3230367036 0 -2.7029836986 2.0489116519 -2.2732101243 0 -2.455886222 3.0850954056 -1.3775396378 0 -3.4755329934 -4.4081114722 0.8843055084 0 -1.3044683773 -1.030083859 1.9023964 0 -2.512072251 -0.6852424838 0.6509905476 0 1.3664229316 -2.2098166596 -2.0941597966 0 2.3681125765 -3.3373150496 -1.1685693397 0 3.3193030966 -2.3055209548 1.1491091789 0 2.0989289323 0.0416182131 -2.2298207435 0 4.6675789681 -0.409557768 1.9829817771 0 3.4538872826 1.9395216267 -1.4066118783 0 -1.6885121043 -3.1862193498 3.1885003677 0 -2.2075791613 0.0272805993 -2.8004376215 0 -1.3753005233 3.7432617494 0.3684009585 0 -3.3994395214 2.1811474816 -3.0913375919 0 -4.112207174 -5.1353436259 0.4038346057 Gaussian 16 22-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 CONF31 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 2698.0322851802 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 -0.0482665281 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.927783 0.000000 5.422361 9.056977 0.000000 4.574591 7.007487 8.520651 0.000000 4.923070 8.911800 7.882183 3.010110 0.000000 3.061439 6.462154 5.958756 2.654721 3.606960 0.000000 5.921331 9.913841 8.128460 3.559694 1.359855 4.039508 0.000000 6.939628 10.600056 9.928355 4.310594 2.187520 5.669419 2.258597 0.000000 3.511441 7.719103 6.714556 2.777475 1.451479 2.480947 2.446337 3.604966 0.000000 4.823954 6.057873 8.691191 1.848448 4.758013 2.886202 5.187024 6.139009 4.215982 0.000000 3.351916 6.887787 6.795948 1.775195 2.480672 1.268925 3.110952 4.477374 1.524507 2.803025 0.000000 4.097612 4.552324 8.398069 2.821315 5.479720 3.141902 6.158281 7.037130 4.630520 1.505661 3.306086 0.000000 4.321192 4.023708 9.206592 3.368311 5.881161 4.159377 6.761247 7.237819 5.100037 2.526430 4.050100 1.399033 0.000000 3.846295 4.024669 7.584289 3.862234 6.203001 3.150247 6.824695 7.992444 5.134216 2.519752 3.793631 1.396928 2.405933 0.000000 2.747487 6.722716 4.560791 3.990817 4.197805 1.401199 4.594476 6.369647 2.917580 4.229985 2.352257 4.236375 5.184438 3.882801 0.000000 4.315627 2.732157 9.276774 4.640445 6.879195 4.971199 7.862224 8.318868 5.943004 3.810407 5.020946 2.429580 1.391762 2.788904 5.735807 0.000000 3.841473 2.731900 7.658571 5.016698 7.163408 4.160522 7.921807 8.993001 5.977761 3.807308 4.819173 2.429456 2.789159 1.393388 4.587061 2.427105 0.000000 5.683391 9.391506 9.040258 3.561190 1.347108 4.751728 2.213495 1.323349 2.530089 5.402860 3.528889 6.093495 6.228258 7.000587 5.420295 7.212130 7.898905 0.000000 1.761136 6.121885 4.014586 4.787520 4.820171 2.460625 5.477838 6.993853 3.398088 5.022073 3.176829 4.642668 5.320815 4.163393 1.404417 5.556296 4.455316 5.892089 0.000000 4.034466 7.865519 4.021876 4.930631 4.856144 2.421766 4.892034 6.938386 3.807743 5.118874 3.355043 5.324559 6.415143 4.855962 1.402021 7.008385 5.607304 6.175357 2.401405 0.000000 4.066126 1.768768 8.530202 5.313471 7.443818 4.949710 8.367227 9.118019 6.319763 4.289229 5.328779 2.783620 2.395800 2.395030 5.454993 1.391898 1.389231 7.971681 5.143407 6.632923 0.000000 2.712433 6.799317 2.723293 6.153075 5.872024 3.733488 6.436089 8.018243 4.511604 6.359917 4.488307 5.933446 6.599522 5.281106 2.442890 6.681691 5.376151 6.953137 1.391900 2.788762 6.093265 0.000000 4.541902 8.421893 2.733945 6.260176 5.889780 3.702656 5.927875 7.957009 4.819507 6.435587 4.609773 6.486075 7.517539 5.850588 2.435069 7.942343 6.376661 7.185127 2.780969 1.388559 7.408354 2.424770 0.000000 4.003481 7.929362 1.764321 6.763444 6.322571 4.194846 6.613241 8.437783 5.099441 6.950241 5.052281 6.727701 7.579621 6.014720 2.796473 7.783405 6.259771 7.519451 2.391074 2.395558 7.156420 1.388547 1.391747 0.000000 6.992275 10.829781 9.371107 4.244249 2.092163 5.247187 1.320545 1.362539 3.485873 5.965807 4.205988 7.012301 7.469722 7.836990 5.886075 8.616771 8.944038 2.102591 6.713695 6.211054 9.273921 7.681324 7.229100 7.893274 0.000000 3.059529 7.232625 6.935551 3.148984 2.065268 3.039693 3.317046 3.915543 1.091704 4.530282 2.144338 4.658630 4.847003 5.200726 3.392474 5.521582 5.842522 2.645740 3.455263 4.484701 5.966642 4.552912 5.373244 5.386877 4.142596 0.000000 3.545282 8.137479 5.817195 3.701656 2.077690 2.645330 2.690712 4.182865 1.090303 4.953949 2.151197 5.310661 5.899935 5.573845 2.551978 6.640985 6.355926 3.247214 2.990632 3.187758 6.829097 3.865079 4.007867 4.281768 3.852590 1.772918 0.000000 5.100337 6.538294 8.286019 2.417768 5.008802 2.680890 5.206762 6.496520 4.437447 1.089073 2.936437 2.160155 3.431678 2.626150 3.937463 4.587866 4.016995 5.847154 4.930330 4.571301 4.798427 6.179307 5.893123 6.569603 6.094940 4.949534 4.990281 0.000000 5.817796 6.545339 9.776583 2.345045 5.336295 3.942016 5.695461 6.391906 5.023395 1.092715 3.713154 2.159122 2.802756 3.288277 5.305166 4.137378 4.483690 5.796727 6.106593 6.144194 4.802880 7.450348 7.479819 8.035048 6.285626 5.314320 5.844698 1.769563 0.000000 4.938899 4.872440 9.957585 3.196128 5.686091 4.641541 6.584779 6.749977 5.144552 2.733766 4.241971 2.155605 1.084904 3.392392 5.778697 2.140380 3.874037 5.818195 5.985368 7.013982 3.377002 7.312478 8.181766 8.294306 7.117640 4.855249 6.072756 3.787043 2.709427 0.000000 4.169930 4.873495 7.101524 4.066592 6.257791 2.884843 6.692323 8.120583 5.195009 2.719907 3.785985 2.150338 3.389834 1.083063 3.501365 3.871889 2.141889 7.208421 4.018937 4.214487 3.375044 5.042284 5.204755 5.543959 7.782834 5.459567 5.485320 2.371482 3.551887 4.291333 0.000000 4.930537 2.869866 10.065824 5.323430 7.416959 5.888215 8.484823 8.691837 6.560078 4.681008 5.799874 3.412194 2.155784 3.871743 6.635405 1.082849 3.406350 7.579262 6.350489 7.952495 2.154453 7.439213 8.859144 8.616813 9.138150 6.004739 7.307366 5.546318 4.877662 2.471410 4.954718 0.000000 4.168917 2.871882 7.255949 5.892773 7.871805 4.636203 8.575469 9.802566 6.607819 4.675025 5.481596 3.411038 3.871969 2.156243 4.789882 3.407282 1.082830 8.700916 4.551454 5.643125 2.152841 5.230156 6.218522 6.019851 9.672518 6.512299 6.834895 4.695449 5.392641 4.956835 2.472978 4.298903 0.000000 5.466007 8.955714 9.295587 3.809219 2.133724 5.076356 3.239855 2.154985 2.859757 5.577927 3.855088 6.048614 5.949721 6.998542 5.732942 6.806746 7.752486 1.079124 5.985345 6.662186 7.645303 7.056525 7.633219 7.795317 3.161610 2.539778 3.656787 6.180007 5.955089 5.478408 7.356755 7.040101 8.592587 0.000000 4.887790 8.483389 4.880882 4.813478 4.852168 2.622826 4.620338 6.787579 4.050781 4.975453 3.457992 5.455209 6.654070 5.097049 2.141281 7.409189 6.040555 6.193549 3.380739 1.083619 7.120945 3.872325 2.147181 3.381793 5.904045 4.904108 3.537338 4.275152 5.909353 7.182431 4.344171 8.386878 6.136091 6.816406 0.000000 2.838450 6.652639 2.869392 6.874640 6.549291 4.607844 7.238919 8.645616 5.177391 7.078112 5.268368 6.479316 6.970761 5.803479 3.419751 6.856343 5.659423 7.515950 2.151004 3.870525 6.210099 1.081780 3.407591 2.156190 8.433387 5.014278 4.580803 7.001457 8.155366 7.696530 5.702911 7.507941 5.452083 7.487908 4.954063 0.000000 5.624397 9.388986 2.878400 7.050838 6.582050 4.569356 6.427533 8.549248 5.652582 7.205721 5.457046 7.365920 8.467124 6.708951 3.414033 8.934180 7.277881 7.898091 3.863496 2.149306 8.375746 3.404861 1.082529 2.155114 7.696094 6.295895 4.796731 6.556552 8.210671 9.124313 5.962537 9.876095 7.061499 8.436366 2.478769 4.301991 0.000000 7.978761 11.792296 10.000156 5.046668 3.133585 6.032823 2.101233 2.154775 4.472262 6.665780 5.080866 7.824949 8.352421 8.637608 6.653374 9.549286 9.805936 3.143990 7.575149 6.807051 10.198258 8.492218 7.795255 8.572766 1.079385 5.194443 4.735496 6.694331 6.906512 7.986907 8.503839 10.095118 10.515570 4.174655 6.367704 9.290939 8.139736 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1543575 0.1373633 0.0827146 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= 1.08D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 8.48D-07 NBFU= 1120 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= 1229 1229 1229 1229 1229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81194108084 -2653.89051340316 -0.078572322320 -2653.89034543835 0.000167964808 -2653.89107300761 -0.000727569255 -2653.89113440856 -0.000061400952 -2653.89113980399 -0.000005395426 -2653.89114118269 -0.000001378707 -2653.89114122418 -0.000000041486 -2653.89114123866 -0.000000014484 -2653.89114123868 -0.000000000015 -2653.89114123883 -0.000000000154 -2653.89114123890 -0.000000000072 -2653.89114124 12 2.645850612790e+03 -1.165693653471e+04 3.659218624954e+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. PT25847.300S Thu Jul 22 20:56:35 2021 GINC-CIBELES16 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8911412 RMSD=8.627e-09 Dipole=0.2324062,-0.3342676,-0.3521938 Quadrupole=-4.1425596,-9.8949903,14.0375499,-12.4849107,1.705441,5.101767 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2066279125 1.5289659501 1.1753684 0 5.0782395445 2.2336977801 0.9434189288 0 -3.2824264438 4.6301736211 -1.5834366305 0 0.3908048515 -2.8910041768 0.010538725 0 -2.3542193831 -2.6753228788 1.2267163834 0 -0.4247016049 -0.56242757 -0.9693701597 0 -3.1366333479 -3.277691417 0.291736901 0 -2.9625897288 -4.5694941072 2.1362465256 0 -1.7392168287 -1.3865641342 0.966590733 0 1.7827906409 -2.4164951702 -1.109272604 0 -0.6460487291 -1.4538717834 -0.0938683292 0 2.615112507 -1.2679396429 -0.604223531 0 3.3463833785 -1.3803195046 0.5831718021 0 2.6670191592 -0.0658823077 -1.3139923243 0 -1.1419345847 0.6388022129 -1.0467195187 0 4.1059474692 -0.3168534022 1.0618205005 0 3.4261701684 1.0084147669 -0.8545310863 0 -2.2620805823 -3.461373264 2.3168243263 0 -0.9193844784 1.7103412312 -0.1665699185 0 -2.0370370738 0.8419199737 -2.1065296155 0 4.1300544718 0.8700604042 0.3351615483 0 -1.5653564567 2.9332978085 -0.3230367036 0 -2.7029836986 2.0489116519 -2.2732101243 0 -2.455886222 3.0850954056 -1.3775396378 0 -3.4755329934 -4.4081114722 0.8843055084 0 -1.3044683773 -1.030083859 1.9023964 0 -2.512072251 -0.6852424838 0.6509905476 0 1.3664229316 -2.2098166596 -2.0941597966 0 2.3681125765 -3.3373150496 -1.1685693397 0 3.3193030966 -2.3055209548 1.1491091789 0 2.0989289323 0.0416182131 -2.2298207435 0 4.6675789681 -0.409557768 1.9829817771 0 3.4538872826 1.9395216267 -1.4066118783 0 -1.6885121043 -3.1862193498 3.1885003677 0 -2.2075791613 0.0272805993 -2.8004376215 0 -1.3753005233 3.7432617494 0.3684009585 0 -3.3994395214 2.1811474816 -3.0913375919 0 -4.112207174 -5.1353436259 0.4038346057