Gaussian 16 GINC-DEPAZ23 PAULAPLA Optimization imibenconazole_cis CONF46 octanol EM64L-G16RevC.01 23-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-2564831/Gau-30592.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564831/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF4 #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 CONF46 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 1.724 1.7336 1.7305 1.8092 1.7629 1.3347 1.4307 1.3342 1.2551 1.3785 1.3068 1.3097 1.3484 1.5226 1.0909 1.0899 1.5017 1.0944 1.0887 1.3881 1.3927 1.387 1.0826 1.3837 1.083 1.3982 1.3926 1.3836 1.0812 1.3858 1.0816 1.0782 1.3815 1.385 1.0827 1.3852 1.081 1.3842 1.0813 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 38 110.7799 120.9753 110.0143 128.4629 129.6504 102.4682 102.5435 111.6593 109.206 108.6006 108.5387 111.5606 107.1524 118.2734 101.3908 109.6509 109.6706 110.8712 105.9426 134.534 107.8658 117.516 123.6668 117.565 118.7422 120.8371 120.5522 118.6067 121.1193 119.9543 118.9245 118.7704 122.8749 118.0213 119.3116 119.9555 120.728 119.0232 120.1855 120.7864 109.9881 123.0047 127.0044 118.9912 119.3848 121.6229 121.0679 119.3751 119.5521 119.592 119.449 120.957 118.7551 120.2576 120.9868 119.3116 119.842 120.8459 119.058 119.8191 121.12 114.9671 121.8023 123.227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -59.3142 -179.1985 69.1191 -3.8552 172.5923 173.399 1.1987 -85.9559 154.0043 37.4691 84.6717 -35.3681 -151.9032 -1.4732 179.0961 -172.9274 7.6419 -3.8961 179.9168 120.2775 -66.4902 -0.5718 178.7587 1.0273 -179.5705 -0.272 -179.5918 161.2654 -21.5893 -78.3034 98.8419 39.534 -143.3207 -20.6644 161.217 94.8297 -83.2889 -148.5241 33.3573 -178.9703 1.7721 -0.8725 179.8699 178.946 -1.5576 0.7318 -179.7718 0.165 -179.0337 179.4367 0.238 0.116 179.3178 -179.3855 -0.1837 -3.09 177.29 -176.6527 3.7273 -176.174 3.0188 -2.8938 176.299 -178.7629 0.7111 0.4295 179.9034 178.6264 -0.8483 -0.5705 179.9549 178.4374 -1.8094 -1.9441 177.8091 0.3337 -179.4219 -178.8577 1.3867 178.6228 -0.7522 -1.1284 179.4966 -177.8232 1.5471 1.9299 -178.6998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2843.9335178170 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= 1.13D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.89D-07 NBFU= 657 Berny optimization. local minimum Step number 24 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00359 0.00513 0.00997 0.01569 0.01761 0.01849 0.01923 0.02213 0.02239 0.02249 0.02253 0.02273 0.02280 0.02286 0.02289 0.02293 0.02298 0.02303 0.02306 0.02330 0.02405 0.02576 0.02637 0.02682 0.02782 0.03381 0.03857 0.05486 0.05530 0.06018 0.06627 0.06888 0.07156 0.10319 0.12356 0.13457 0.14298 0.15674 0.15877 0.15983 0.16000 0.16002 0.16012 0.16022 0.16032 0.16148 0.17137 0.18621 0.22038 0.22064 0.22659 0.23021 0.23294 0.23405 0.23719 0.24104 0.24437 0.24488 0.24666 0.24832 0.24980 0.25011 0.25259 0.25751 0.26068 0.26692 0.28114 0.30425 0.31100 0.32275 0.32851 0.32950 0.34038 0.34323 0.34736 0.34878 0.35608 0.35690 0.35786 0.35818 0.35841 0.35869 0.35995 0.36125 0.36201 0.36623 0.40959 0.42748 0.43376 0.43893 0.43938 0.44663 0.46948 0.47469 0.47762 0.48227 0.48352 0.48441 0.48994 0.50191 0.52433 0.53359 0.54511 0.60900 0.62798 0.81919 2.75537 -4.41253695e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.31795 3.33955 3.33248 3.47789 3.39002 2.56849 2.73250 2.54093 2.38962 2.62550 2.49596 2.50250 2.57399 2.89344 2.06418 2.06195 2.85296 2.06988 2.05763 2.63869 2.64298 2.63160 2.04795 2.62896 2.04857 2.65669 2.64934 2.62579 2.04589 2.62726 2.04618 2.03869 2.62271 2.62566 2.04723 2.62647 2.04391 2.62748 2.04568 2.03986 1.92179 2.11243 1.91459 2.24932 2.25154 1.79123 1.79642 1.96069 1.89246 1.89023 1.89600 1.93873 1.88371 2.06773 1.75777 1.90277 1.92069 1.92919 1.87037 2.33701 1.88513 2.06021 2.15298 2.05626 2.07361 2.10941 2.09942 2.07421 2.11372 2.09221 2.07703 2.08650 2.13632 2.05433 2.07711 2.10242 2.10349 2.07272 2.10399 2.10628 1.92157 2.14369 2.21792 2.08949 2.06728 2.12623 2.11816 2.07326 2.09172 2.08170 2.08170 2.11969 2.06836 2.10069 2.11407 2.07666 2.10030 2.10622 2.07526 2.08670 2.12122 2.00074 2.12748 2.15495 -0.84202 -2.93582 1.38363 -0.26963 2.82569 3.04474 0.01798 -1.39062 2.79697 0.75718 1.61196 -0.48364 -2.52343 -0.02144 3.12219 -3.03658 0.10706 -0.14802 3.04344 2.33424 -0.92795 -0.00916 3.12614 0.01462 -3.12913 -0.00312 -3.13831 2.78519 -0.39418 -1.40445 1.69937 0.66488 -2.51449 -0.49758 2.67231 1.50998 -1.60332 -2.71069 0.45921 -3.12441 0.03602 -0.01139 -3.13414 3.12470 -0.04034 0.01008 3.12823 0.00066 -3.12111 3.12368 0.00191 0.00194 3.12218 -3.11641 0.00383 -0.07991 3.08288 -3.10652 0.05626 -3.06788 0.06273 -0.04478 3.08584 -3.11540 0.01185 0.00636 3.13361 3.11413 -0.01311 -0.00608 -3.13332 3.13607 -0.01632 -0.02645 3.10434 0.00431 -3.13312 -3.12620 0.01956 3.12165 -0.01655 -0.00905 3.13594 -3.11072 0.02746 0.02669 -3.11831 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00004 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00022 0.00011 0.00013 -0.00000 0.00021 -0.00006 -0.00001 -0.00004 0.00004 0.00005 0.00003 -0.00002 -0.00004 0.00006 -0.00003 0.00003 0.00003 -0.00003 0.00002 -0.00006 0.00004 -0.00006 0.00000 0.00007 0.00001 -0.00000 0.00000 0.00004 -0.00002 -0.00004 -0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00012 0.00001 -0.00001 -0.00016 0.00001 0.00002 0.00002 -0.00006 0.00005 0.00009 -0.00008 -0.00003 0.00013 0.00014 -0.00012 -0.00002 -0.00005 -0.00010 0.00006 -0.00003 -0.00005 0.00031 -0.00033 0.00003 -0.00003 -0.00002 0.00006 0.00001 0.00003 -0.00004 -0.00003 0.00007 -0.00000 0.00003 0.00001 -0.00005 -0.00008 0.00004 0.00004 -0.00000 -0.00005 0.00005 0.00001 -0.00007 0.00006 -0.00004 -0.00002 0.00007 -0.00008 0.00004 0.00004 -0.00011 0.00008 0.00003 -0.00002 0.00002 0.00000 -0.00006 -0.00003 0.00009 -0.00003 0.00000 0.00003 0.00035 0.00019 0.00027 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0.00006 0.00007 -0.00013 0.00024 0.00004 0.00001 0.00011 -0.00006 0.00005 -0.00099 -0.00082 -0.00070 -0.00054 0.00079 0.00048 0.00050 0.00019 -0.00010 -0.00007 0.00010 0.00013 0.00006 0.00003 -0.00004 -0.00007 0.00037 0.00041 0.00020 0.00024 -0.00013 -0.00023 0.00017 0.00008 0.00022 0.00019 0.00018 0.00014 -0.00025 -0.00022 -0.00016 -0.00013 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00007 0.00008 0.00007 -0.00023 -0.00020 -0.00014 -0.00002 -0.00024 -0.00030 -0.00029 -0.00039 -0.00045 -0.00045 -0.00001 0.00000 0.00013 0.00014 -0.00007 -0.00010 0.00008 0.00012 0.00004 -0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00002 0.00003 -0.00022 -0.00021 -0.00024 -0.00023 -0.00022 -0.00021 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00008 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00006 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 3.31796 3.33956 3.33248 3.47792 3.39003 2.56851 2.73250 2.54092 2.38962 2.62550 2.49595 2.50249 2.57398 2.89345 2.06418 2.06195 2.85295 2.06987 2.05763 2.63869 2.64297 2.63159 2.04795 2.62897 2.04857 2.65668 2.64934 2.62580 2.04588 2.62725 2.04618 2.03869 2.62271 2.62566 2.04724 2.62647 2.04391 2.62748 2.04568 2.03986 1.92177 2.11243 1.91457 2.24932 2.25153 1.79123 1.79642 1.96069 1.89249 1.89021 1.89604 1.93870 1.88371 2.06771 1.75777 1.90277 1.92069 1.92921 1.87038 2.33699 1.88515 2.06022 2.15297 2.05626 2.07361 2.10941 2.09941 2.07422 2.11372 2.09221 2.07702 2.08651 2.13632 2.05433 2.07710 2.10242 2.10348 2.07271 2.10399 2.10629 1.92158 2.14369 2.21791 2.08948 2.06728 2.12624 2.11815 2.07326 2.09171 2.08169 2.08170 2.11970 2.06835 2.10070 2.11408 2.07666 2.10030 2.10622 2.07526 2.08669 2.12123 2.00074 2.12748 2.15495 -0.84195 -2.93573 1.38370 -0.26985 2.82549 3.04460 0.01797 -1.39085 2.79667 0.75689 1.61157 -0.48409 -2.52388 -0.02145 3.12220 -3.03645 0.10720 -0.14809 3.04334 2.33432 -0.92783 -0.00912 3.12613 0.01465 -3.12911 -0.00316 -3.13830 2.78515 -0.39420 -1.40444 1.69940 0.66489 -2.51445 -0.49780 2.67211 1.50974 -1.60354 -2.71091 0.45900 -3.12439 0.03604 -0.01138 -3.13413 3.12468 -0.04036 0.01007 3.12822 0.00066 -3.12112 3.12368 0.00191 0.00194 3.12218 -3.11641 0.00384 -0.07995 3.08289 -3.10661 0.05624 -3.06790 0.06272 -0.04475 3.08587 -3.11539 0.01184 0.00637 3.13360 3.11413 -0.01311 -0.00608 -3.13332 3.13614 -0.01628 -0.02645 3.10433 0.00429 -3.13313 -3.12621 0.01956 3.12166 -0.01654 -0.00902 3.13596 -3.11072 0.02745 0.02668 -3.11833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.001453 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.146094e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7558 1.7672 1.7635 1.8404 1.7939 1.3592 1.446 1.3446 1.2645 1.3894 1.3208 1.3243 1.3621 1.5311 1.0923 1.0911 1.5097 1.0953 1.0889 1.3963 1.3986 1.3926 1.0837 1.3912 1.0841 1.4059 1.402 1.3895 1.0826 1.3903 1.0828 1.0788 1.3879 1.3894 1.0833 1.3899 1.0816 1.3904 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 110.1103 121.0334 109.6978 128.8766 129.0039 102.6296 102.9275 112.3395 108.4301 108.3022 108.6329 111.081 107.9287 118.472 100.7129 109.0207 110.0475 110.5347 107.1642 133.9007 108.0101 118.0416 123.3565 117.8151 118.8091 120.8601 120.2877 118.8435 121.1071 119.8746 119.0049 119.5479 122.4019 117.7044 119.0094 120.4599 120.5209 118.758 120.5495 120.681 110.0979 122.8246 127.0774 119.7187 118.4466 121.8239 121.3614 118.7891 119.8465 119.2728 119.2726 121.4495 118.5086 120.3609 121.1276 118.9841 120.3381 120.6774 118.9038 119.559 121.5369 114.6339 121.8956 123.4695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -48.244 -168.2098 79.2761 -15.4484 161.9002 174.4508 1.0304 -79.6765 160.2545 43.3833 92.3582 -27.7108 -144.582 -1.2286 178.8886 -173.9832 6.1339 -8.4807 174.3762 133.742 -53.1676 -0.525 179.1145 0.8377 -179.2857 -0.1786 -179.8117 159.5795 -22.5847 -80.4692 97.3666 38.0947 -144.0695 -28.5091 153.1123 86.5153 -91.8633 -155.3109 26.3105 -179.0157 2.0638 -0.6524 -179.5729 179.0321 -2.3111 0.5777 179.2345 0.0377 -178.8266 178.9736 0.1092 0.111 178.8877 -178.5573 0.2195 -4.5785 176.6358 -177.9907 3.2236 -175.7767 3.5944 -2.5655 176.8056 -178.499 0.6789 0.3646 179.5425 178.4267 -0.7512 -0.3483 -179.5263 179.6839 -0.9353 -1.5155 177.8653 0.2467 -179.5145 -179.1179 1.121 178.8575 -0.9481 -0.5184 179.676 -178.231 1.5735 1.5294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0573587883 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 4.792893 0.000000 5.367818 5.467633 0.000000 4.925585 7.103044 7.155093 0.000000 4.693766 8.946047 8.455819 3.940138 0.000000 2.913632 6.695246 5.887702 2.790458 2.678423 0.000000 5.652043 9.949592 8.783851 4.571809 1.334661 3.350113 0.000000 5.085964 9.807243 8.950599 5.956010 2.165649 3.939094 2.239066 0.000000 4.583267 8.259102 8.221359 2.659521 1.430675 2.378918 2.406997 3.555954 0.000000 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8.695188 6.818493 6.912443 2.991472 2.404974 4.284695 0.000000 3.556428 2.851332 6.626360 5.155210 6.809236 5.058570 7.975086 7.917054 5.984452 4.687927 5.161869 3.389915 2.142457 3.850112 4.862336 1.081172 3.391368 6.775021 4.182726 5.847889 2.147543 4.617652 6.184519 5.622080 8.520933 5.488868 6.757649 5.160918 5.469999 2.445220 4.933021 0.000000 5.266673 2.851408 3.617482 6.195792 8.677578 6.077252 9.400647 9.762625 7.923959 4.618164 6.499932 3.396017 3.857096 2.142292 4.993311 3.391787 1.081569 8.907670 4.397740 4.970125 2.150462 3.658339 4.341605 3.616454 9.991964 7.999456 8.545701 4.990894 4.663678 4.939572 2.451341 4.288049 0.000000 3.757586 8.237071 8.525944 5.068534 2.123704 3.299443 3.211641 2.139549 2.822942 6.233447 3.499542 6.221889 5.638694 7.247020 4.406628 6.198157 7.701759 1.078246 4.636749 5.613435 7.212960 5.956051 6.747186 6.882554 3.132026 2.632901 3.759801 7.107579 6.587260 5.020304 7.891227 6.079306 8.612199 0.000000 4.834880 7.463156 4.837946 3.532887 4.686927 2.681064 4.670217 5.824200 4.376519 3.242250 3.106194 3.887820 4.811046 4.179712 2.142601 5.774236 5.257061 5.391691 3.375979 1.082680 5.950710 3.860751 2.137644 3.370365 5.369388 5.212895 4.696740 4.120394 2.454106 5.070777 3.933491 6.605020 5.787132 5.839990 0.000000 2.830029 3.928474 2.843323 6.256385 6.931599 4.529330 7.592805 7.277165 6.757359 5.416900 5.532671 4.376039 4.411011 3.916253 3.403355 4.003739 3.453588 6.717994 2.140532 3.859367 3.491904 1.080984 3.394026 2.151521 7.748724 6.916059 7.664355 6.343070 5.326808 5.149541 4.379736 4.518840 3.624493 6.413734 4.941719 0.000000 5.569916 6.987286 2.857443 5.476468 6.926954 4.569351 6.962081 7.740246 6.652654 4.430216 5.247735 4.526553 5.612238 4.002127 3.393936 6.160806 4.731420 7.389177 3.846543 2.139595 5.765970 3.393483 1.081315 2.149440 7.448928 7.353981 7.081655 5.170963 3.518350 6.273823 3.405503 7.115360 4.789668 7.681599 2.457159 4.290941 0.000000 6.681104 11.285774 9.542887 6.563232 3.099889 4.850527 2.087550 2.139291 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5.156265 4.217337 4.771292 5.701536 4.868431 5.550037 7.957984 5.092374 4.993155 0.000000 5.283256 6.489941 5.298050 2.424655 5.755711 3.561696 6.142045 7.517314 4.748779 1.088851 3.340642 2.148979 3.410816 2.604213 3.092867 4.553694 3.981687 6.659556 3.997060 2.589228 4.759882 4.395410 3.161547 4.015324 7.178875 5.192655 4.942891 1.757636 0.000000 4.144369 4.867817 7.339687 2.865114 4.947061 3.527830 6.058379 6.607631 3.803469 2.792301 3.101539 2.156527 1.083727 3.393999 3.935567 2.137723 3.874045 5.366454 4.246485 4.791215 3.374714 5.230630 5.691873 5.856871 6.900928 3.352165 4.387705 3.185592 3.779712 0.000000 5.026881 4.869047 4.001252 4.412173 7.297933 4.694827 7.832615 8.746252 6.419105 2.672818 4.932634 2.154456 3.391212 1.084057 3.732813 3.868754 2.138481 7.893005 3.803194 3.437945 3.373515 3.573509 3.185742 3.235864 8.657848 6.657262 6.880198 3.123289 2.359956 4.295797 0.000000 3.844362 2.868819 7.426719 5.226784 6.523155 4.955603 7.715784 7.634295 5.727839 4.710040 5.051949 3.406974 2.154056 3.867395 5.016932 1.082636 3.404323 6.481090 4.580808 6.062674 2.151929 5.262952 6.610401 6.234988 8.256391 5.144163 6.530935 5.130996 5.509542 2.464272 4.951248 0.000000 4.791625 2.872492 4.166445 6.216468 8.453858 5.852486 9.182946 9.554018 7.723493 4.644906 6.350179 3.410854 3.873174 2.153868 4.868657 3.405428 1.082792 8.697310 4.183235 5.070207 2.154439 3.631188 4.639918 3.888086 9.781052 7.722762 8.416951 5.095386 4.656985 4.956724 2.467242 4.297703 0.000000 4.171687 7.895154 8.960157 5.214182 2.131775 3.520503 3.237197 2.154113 2.847461 6.360047 3.639145 6.204496 5.533314 7.176418 4.707365 5.962730 7.525055 1.078828 5.014963 5.905040 6.956452 6.361478 7.088050 7.267163 3.159764 2.600791 3.743473 7.168219 6.842734 4.959345 7.861792 5.783734 8.413758 0.000000 4.882940 7.617697 4.876825 3.219980 4.684496 2.678358 4.613802 6.050200 4.252511 3.169286 2.957361 3.900773 4.838281 4.241402 2.145239 5.847867 5.361801 5.568024 3.384226 1.083350 6.051708 3.874109 2.145331 3.379332 5.476540 5.082197 4.513761 4.058763 2.477213 5.058610 3.977739 6.680624 5.912324 6.064851 0.000000 2.837446 4.483206 2.868713 6.438609 7.008813 4.561975 7.482463 7.404815 6.886989 5.558048 5.641184 4.637218 4.953295 3.955877 3.418519 4.670842 3.590328 6.953328 2.147910 3.872575 3.987192 1.081590 3.408539 2.157727 7.679151 7.125920 7.770282 6.506398 5.325322 5.759835 4.157653 5.318825 3.531619 6.840660 4.955689 0.000000 5.617799 7.541963 2.876739 5.287417 6.947008 4.592158 6.860911 7.978027 6.596775 4.423644 5.183303 4.726489 5.897475 4.275249 3.413168 6.562986 5.143611 7.614844 3.862284 2.149853 6.219568 3.406237 1.082528 2.154287 7.501776 7.317830 6.958793 5.184915 3.453450 6.502046 3.568417 7.538347 5.230888 8.011514 2.475459 4.302811 0.000000 6.573370 10.942985 9.439965 6.609619 3.133452 4.877052 2.101515 2.154584 4.466110 7.912948 5.106186 8.340039 8.317116 9.134679 5.756092 9.069908 9.831986 3.143267 6.494132 6.218083 9.782699 7.543650 7.296475 7.890430 1.079446 5.193127 4.697825 8.773399 7.880634 7.912916 9.377588 9.265213 10.552334 4.173143 5.959653 8.257921 7.851239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2269633 0.1203340 0.1087488 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= 674 674 674 674 674 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 2667.9916436091 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 -0.0440301191 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 2837.6225346087 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 -0.0588309737 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 2840.8787356665 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 -0.0581263555 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 2799.2880009693 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 -0.0547241646 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 2810.5617278418 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 -0.0573230279 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 2798.8165046354 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 -0.0549115982 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 2802.0894126656 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 -0.0552433193 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 2796.1471051330 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 -0.0546556822 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 2805.6648044752 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 -0.0552862344 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 2806.1132598402 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 -0.0552989138 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 2805.8015823570 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 -0.0552972213 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 2805.6629676829 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 -0.0552789470 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 2805.4339999972 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 -0.0552546822 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 2805.5083431911 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 -0.0552532383 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 2805.5048564660 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 -0.0552492637 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 2805.3680026493 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 -0.0552344607 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 2805.1536647071 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 -0.0552123169 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 2804.9249378642 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 -0.0551917859 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 2804.6489192618 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 -0.0551683698 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 2804.4741025867 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 -0.0551519848 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 2804.5277090986 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 -0.0551557464 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 2804.8528347746 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 -0.0551852343 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 2804.6027402817 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 -0.0551598893 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= 1.31D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.22D-07 NBFU= 657 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= 672 669 669 669 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20642608914 -2653.40785436001 -0.201428270866 -2653.74093853348 -0.333084173476 -2653.77761674028 -0.036678206800 -2653.80121508936 -0.023598349078 -2653.80194452294 -0.000729433577 -2653.80207979499 -0.000135272056 -2653.80208825120 -0.000008456203 -2653.80208909525 -0.000000844053 -2653.80208929740 -0.000000202147 -2653.80208930801 -0.000000010610 -2653.80208930970 -0.000000001689 -2653.80208930939 0.000000000307 -2653.80208930955 -0.000000000159 -2653.80208930958 -0.000000000031 -2653.80208930980 -0.000000000221 -2653.80208931 16 2.647042654408e+03 -1.194900312387e+04 3.804290837837e+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. -4.61448480e-01 -1.64558048e+00 -2.08365310e+00 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 -0.000736612 -0.002596631 -0.015145391 0.003539616 0.010006431 -0.010461635 0.003301779 0.014220131 0.003003052 0.004728844 -0.010229112 0.005070950 0.010349383 -0.002889229 -0.005401711 -0.007437754 0.003077075 -0.002781336 -0.000469286 -0.005099182 0.018091974 -0.012752948 0.004511559 -0.007668611 0.006439968 -0.005735191 -0.000350312 0.002908768 0.003350720 0.004552615 0.001283275 -0.005263810 0.000404530 0.000808289 -0.000262769 0.001509615 0.000190879 -0.004298531 -0.002330164 0.001254667 0.001493262 0.004460592 -0.000022193 0.001065249 0.001769650 0.000534182 -0.002902898 -0.004437264 0.001819807 0.004293245 0.002748118 0.008424338 0.001601209 -0.013620958 -0.000204873 0.003577535 0.005864024 -0.001622409 -0.001143993 0.005349785 -0.001943263 -0.004817676 0.004989884 -0.000122870 0.004060133 -0.003912972 -0.000699710 -0.000310735 0.005092576 -0.001692605 -0.006838603 -0.001842984 -0.017172510 0.000491950 0.006190798 -0.000070998 0.000348428 -0.001621394 -0.000695894 -0.000174912 0.000860420 0.001016244 -0.001059010 0.000002101 -0.000871513 0.000248691 -0.000193767 -0.000552964 -0.000388022 0.000039912 -0.000534450 0.000158662 0.000856555 0.000090954 0.000344117 -0.001256046 0.000135512 0.001097000 -0.000347599 0.000626675 0.000058967 -0.000054236 0.000194222 -0.001369063 -0.000202152 0.000139398 0.000368411 -0.000396939 0.000303774 0.000905543 0.000728843 -0.000487720 0.000101048 0.000439477 0.018091974 0.004915809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80728290492 -2653.80735974523 -0.000076840314 -2653.80736004223 -0.000000296997 -2653.80736056414 -0.000000521910 -2653.80736059045 -0.000000026303 -2653.80736059928 -0.000000008839 -2653.80736059986 -0.000000000577 -2653.80736060007 -0.000000000207 -2653.80736060037 -0.000000000300 -2653.80736060040 -0.000000000031 -2653.80736060018 0.000000000222 -2653.80736060049 -0.000000000307 -2653.80736060 12 2.646240105031e+03 -1.186981696744e+04 3.765230097796e+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) PT278625.600S Fri Jul 23 06:33:55 2021 -4.27756105e-01 -1.02362691e+00 -2.63851448e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8073606 2.015E-9 4.407E-6 -13.0354259,4.7628426,8.2725833,-10.4566017,1.2292617,5.004498 C01[X(C17H13Cl3N4S1)] 2.1784974 -1.1433491 1.4626852 -0.000000973 -0.000001439 -0.000006637 0.000000810 -0.000002909 -0.000006498 0.000000502 0.000005407 -0.000003738 0.000004497 -0.000000111 0.000007639 -0.000000078 -0.000000605 -0.000005429 0.000002173 -0.000002960 -0.000004794 -0.000008147 -0.000007647 -0.000003266 0.000004647 -0.000008499 0.000005078 0.000001865 0.000005739 -0.000008230 0.000003066 0.000005514 0.000001169 -0.000007880 -0.000004572 0.000006149 0.000002552 -0.000011283 -0.000004604 0.000002596 0.000003759 0.000000783 -0.000000124 -0.000000738 0.000003161 -0.000004997 0.000007098 -0.000001043 0.000001549 -0.000003738 -0.000001292 0.000002082 0.000005727 -0.000007718 -0.000005567 0.000002263 0.000013785 -0.000001583 -0.000002032 0.000007874 -0.000001407 -0.000001114 -0.000000301 -0.000000970 -0.000003448 0.000006742 0.000000130 0.000008832 -0.000008917 0.000000931 0.000005306 0.000000003 -0.000001183 -0.000007029 -0.000006232 0.000007246 0.000008577 0.000002589 -0.000001849 -0.000006951 0.000005328 0.000000927 0.000002235 0.000006979 0.000000287 0.000003356 -0.000000815 -0.000000757 0.000002823 0.000003805 -0.000000586 -0.000000897 0.000002232 0.000000173 0.000001306 -0.000001355 -0.000000014 -0.000002521 0.000001573 -0.000000051 -0.000001413 -0.000002838 0.000001968 -0.000003024 0.000001491 -0.000000809 0.000002684 0.000000636 0.000000508 -0.000001667 -0.000002147 -0.000000831 0.000003968 -0.000003358 -0.000000705 0.000000006 0.000002193 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-DEPAZ23 PAULAPLA Optimization imibenconazole_cis CONF46 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 CONF46 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/CONF46/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 1.7558 1.7672 1.7635 1.8404 1.7939 1.3592 1.446 1.3446 1.2645 1.3894 1.3208 1.3243 1.3621 1.5311 1.0923 1.0911 1.5097 1.0953 1.0889 1.3963 1.3986 1.3926 1.0837 1.3912 1.0841 1.4059 1.402 1.3895 1.0826 1.3903 1.0828 1.0788 1.3879 1.3894 1.0833 1.3899 1.0816 1.3904 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 38 110.1103 121.0334 109.6978 128.8766 129.0039 102.6296 102.9275 112.3395 108.4301 108.3022 108.6329 111.081 107.9287 118.472 100.7129 109.0207 110.0475 110.5347 107.1642 133.9007 108.0101 118.0416 123.3565 117.8151 118.8091 120.8601 120.2877 118.8435 121.1071 119.8746 119.0049 119.5479 122.4019 117.7044 119.0094 120.4599 120.5209 118.758 120.5495 120.681 110.0979 122.8246 127.0774 119.7187 118.4466 121.8239 121.3614 118.7891 119.8465 119.2728 119.2726 121.4495 118.5086 120.3609 121.1276 118.9841 120.3381 120.6774 118.9038 119.559 121.5369 114.6339 121.8956 123.4695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -48.244 -168.2098 79.2761 -15.4484 161.9002 174.4508 1.0304 -79.6765 160.2545 43.3833 92.3582 -27.7108 -144.582 -1.2286 178.8886 -173.9832 6.1339 -8.4807 174.3762 133.742 -53.1676 -0.525 179.1145 0.8377 -179.2857 -0.1786 -179.8117 159.5795 -22.5847 -80.4692 97.3666 38.0947 -144.0695 -28.5091 153.1123 86.5153 -91.8633 -155.3109 26.3105 -179.0157 2.0638 -0.6524 -179.5729 179.0321 -2.3111 0.5777 179.2345 0.0377 -178.8266 178.9736 0.1092 0.111 178.8877 -178.5573 0.2195 -4.5785 176.6358 -177.9907 3.2236 -175.7767 3.5944 -2.5655 176.8056 -178.499 0.6789 0.3646 179.5425 178.4267 -0.7512 -0.3483 -179.5263 179.6839 -0.9353 -1.5155 177.8653 0.2467 -179.5145 -179.1179 1.121 178.8575 -0.9481 -0.5184 179.676 -178.231 1.5735 1.5294 -178.6662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00236 0.00336 0.00656 0.00764 0.01159 0.01218 0.01627 0.01709 0.01716 0.01751 0.01765 0.02018 0.02060 0.02201 0.02350 0.02438 0.02500 0.02580 0.02660 0.02711 0.02804 0.02917 0.02930 0.03063 0.03208 0.03647 0.03868 0.04822 0.05203 0.05374 0.05795 0.06072 0.07301 0.09220 0.09289 0.10923 0.11273 0.11290 0.11557 0.11694 0.11703 0.11912 0.11999 0.12240 0.12344 0.12642 0.12977 0.13977 0.15215 0.15402 0.15541 0.16032 0.17010 0.17969 0.18443 0.18723 0.18925 0.19151 0.19446 0.19924 0.20815 0.21847 0.22366 0.22625 0.23409 0.24840 0.24999 0.25202 0.25473 0.26090 0.28012 0.29499 0.31497 0.31655 0.32924 0.33100 0.33823 0.33987 0.34667 0.35350 0.35660 0.35812 0.36026 0.36132 0.36145 0.36199 0.36394 0.36899 0.37248 0.37670 0.37921 0.40300 0.41123 0.41783 0.42593 0.44234 0.44821 0.45965 0.46450 0.46528 0.47135 0.49635 0.50632 0.50896 0.55320 0.71654 1.75950 Angle between quadratic step and forces= 85.26 degrees. 1 2 3 0.00884873 0.00001883 0.00000000 0.00000757 0.00000002 0.00000002 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 3.31795 3.33955 3.33248 3.47789 3.39002 2.56849 2.73250 2.54093 2.38962 2.62550 2.49596 2.50250 2.57399 2.89344 2.06418 2.06195 2.85296 2.06988 2.05763 2.63869 2.64298 2.63160 2.04795 2.62896 2.04857 2.65669 2.64934 2.62579 2.04589 2.62726 2.04618 2.03869 2.62271 2.62566 2.04723 2.62647 2.04391 2.62748 2.04568 2.03986 1.92179 2.11243 1.91459 2.24932 2.25154 1.79123 1.79642 1.96069 1.89246 1.89023 1.89600 1.93873 1.88371 2.06773 1.75777 1.90277 1.92069 1.92919 1.87037 2.33701 1.88513 2.06021 2.15298 2.05626 2.07361 2.10941 2.09942 2.07421 2.11372 2.09221 2.07703 2.08650 2.13632 2.05433 2.07711 2.10242 2.10349 2.07272 2.10399 2.10628 1.92157 2.14369 2.21792 2.08949 2.06728 2.12623 2.11816 2.07326 2.09172 2.08170 2.08170 2.11969 2.06836 2.10069 2.11407 2.07666 2.10030 2.10622 2.07526 2.08670 2.12122 2.00074 2.12748 2.15495 -0.84202 -2.93582 1.38363 -0.26963 2.82569 3.04474 0.01798 -1.39062 2.79697 0.75718 1.61196 -0.48364 -2.52343 -0.02144 3.12219 -3.03658 0.10706 -0.14802 3.04344 2.33424 -0.92795 -0.00916 3.12614 0.01462 -3.12913 -0.00312 -3.13831 2.78519 -0.39418 -1.40445 1.69937 0.66488 -2.51449 -0.49758 2.67231 1.50998 -1.60332 -2.71069 0.45921 -3.12441 0.03602 -0.01139 -3.13414 3.12470 -0.04034 0.01008 3.12823 0.00066 -3.12111 3.12368 0.00191 0.00194 3.12218 -3.11641 0.00383 -0.07991 3.08288 -3.10652 0.05626 -3.06788 0.06273 -0.04478 3.08584 -3.11540 0.01185 0.00636 3.13361 3.11413 -0.01311 -0.00608 -3.13332 3.13607 -0.01632 -0.02645 3.10434 0.00431 -3.13312 -3.12620 0.01956 3.12165 -0.01655 -0.00905 3.13594 -3.11072 0.02746 0.02669 -3.11831 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00004 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00020 0.00021 0.00002 0.00001 -0.00001 0.00002 0.00006 -0.00001 -0.00002 -0.00001 -0.00019 -0.00000 0.00004 0.00000 -0.00002 -0.00000 0.00005 -0.00005 -0.00006 -0.00001 0.00008 0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00004 -0.00000 0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00100 0.00002 -0.00001 -0.00005 -0.00026 -0.00000 -0.00000 0.00005 0.00005 0.00005 0.00013 -0.00021 -0.00007 -0.00067 0.00015 0.00022 0.00012 0.00010 0.00016 -0.00058 0.00036 0.00024 -0.00026 0.00033 -0.00007 0.00007 -0.00007 0.00000 0.00003 -0.00003 0.00000 0.00011 -0.00007 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00000 -0.00000 -0.00004 0.00004 0.00005 0.00003 -0.00008 -0.00007 0.00009 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00138 0.00148 0.00116 -0.00506 -0.00457 -0.00037 0.00002 -0.00027 -0.00050 -0.00047 -0.00074 -0.00097 -0.00094 -0.00006 -0.00000 0.00037 0.00042 -0.00087 -0.00139 0.00245 0.00256 0.00002 -0.00003 0.00006 0.00001 -0.00005 -0.00001 0.00092 0.00129 0.00110 0.00147 0.00097 0.00134 -0.00321 -0.00305 -0.00337 -0.00321 -0.00303 -0.00287 0.00029 0.00007 0.00013 -0.00008 -0.00028 -0.00020 -0.00013 -0.00005 -0.00004 -0.00013 0.00017 0.00008 0.00002 0.00016 -0.00005 0.00008 -0.00087 -0.00034 -0.00097 -0.00044 0.00035 0.00011 0.00047 0.00022 0.00002 -0.00007 0.00011 0.00003 -0.00001 0.00007 -0.00015 -0.00007 0.00064 0.00059 0.00012 0.00006 -0.00017 -0.00029 0.00007 -0.00005 0.00036 0.00019 0.00042 0.00025 -0.00034 -0.00017 -0.00022 -0.00005 -0.00005 -0.00001 0.00003 0.00020 0.00021 0.00002 0.00001 -0.00001 0.00002 0.00006 -0.00001 -0.00002 -0.00001 -0.00019 -0.00000 0.00004 0.00000 -0.00002 -0.00000 0.00005 -0.00005 -0.00006 -0.00001 0.00008 0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00004 -0.00000 0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00100 0.00002 -0.00001 -0.00005 -0.00026 -0.00000 -0.00000 0.00005 0.00005 0.00005 0.00013 -0.00021 -0.00007 -0.00067 0.00015 0.00022 0.00012 0.00010 0.00016 -0.00058 0.00036 0.00024 -0.00026 0.00033 -0.00007 0.00007 -0.00007 0.00000 0.00003 -0.00003 0.00000 0.00011 -0.00007 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00000 -0.00000 -0.00004 0.00004 0.00005 0.00003 -0.00008 -0.00007 0.00009 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00138 0.00148 0.00116 -0.00506 -0.00457 -0.00037 0.00002 -0.00027 -0.00050 -0.00047 -0.00074 -0.00097 -0.00094 -0.00006 -0.00000 0.00037 0.00042 -0.00087 -0.00139 0.00245 0.00256 0.00002 -0.00003 0.00006 0.00001 -0.00005 -0.00001 0.00092 0.00129 0.00110 0.00147 0.00097 0.00134 -0.00321 -0.00305 -0.00337 -0.00321 -0.00303 -0.00287 0.00029 0.00007 0.00013 -0.00008 -0.00028 -0.00020 -0.00013 -0.00005 -0.00004 -0.00013 0.00017 0.00008 0.00002 0.00016 -0.00005 0.00008 -0.00087 -0.00034 -0.00097 -0.00044 0.00035 0.00011 0.00047 0.00022 0.00002 -0.00007 0.00011 0.00003 -0.00001 0.00007 -0.00015 -0.00007 0.00064 0.00059 0.00012 0.00006 -0.00017 -0.00029 0.00007 -0.00005 0.00036 0.00019 0.00042 0.00025 -0.00034 -0.00017 -0.00022 -0.00005 3.31789 3.33954 3.33250 3.47809 3.39023 2.56851 2.73251 2.54092 2.38964 2.62556 2.49595 2.50248 2.57398 2.89325 2.06418 2.06199 2.85296 2.06986 2.05763 2.63875 2.64293 2.63154 2.04794 2.62904 2.04859 2.65663 2.64937 2.62582 2.04588 2.62722 2.04618 2.03870 2.62275 2.62566 2.04723 2.62647 2.04391 2.62751 2.04568 2.03986 1.92079 2.11245 1.91457 2.24927 2.25128 1.79122 1.79642 1.96075 1.89251 1.89028 1.89613 1.93852 1.88364 2.06705 1.75792 1.90299 1.92081 1.92930 1.87053 2.33643 1.88549 2.06045 2.15271 2.05659 2.07354 2.10948 2.09935 2.07421 2.11375 2.09218 2.07703 2.08661 2.13625 2.05430 2.07710 2.10241 2.10351 2.07272 2.10401 2.10626 1.92159 2.14368 2.21792 2.08948 2.06724 2.12627 2.11821 2.07329 2.09163 2.08163 2.08179 2.11968 2.06835 2.10071 2.11407 2.07663 2.10031 2.10624 2.07530 2.08666 2.12123 2.00074 2.12749 2.15493 -0.84064 -2.93433 1.38479 -0.27468 2.82112 3.04437 0.01801 -1.39089 2.79646 0.75671 1.61121 -0.48462 -2.52437 -0.02150 3.12219 -3.03621 0.10748 -0.14889 3.04205 2.33669 -0.92539 -0.00915 3.12611 0.01468 -3.12912 -0.00317 -3.13831 2.78611 -0.39289 -1.40335 1.70084 0.66585 -2.51315 -0.50079 2.66926 1.50661 -1.60653 -2.71372 0.45633 -3.12413 0.03609 -0.01125 -3.13422 3.12442 -0.04054 0.00996 3.12819 0.00062 -3.12124 3.12385 0.00199 0.00196 3.12234 -3.11647 0.00391 -0.08078 3.08254 -3.10749 0.05582 -3.06753 0.06284 -0.04431 3.08606 -3.11538 0.01178 0.00647 3.13363 3.11412 -0.01304 -0.00623 -3.13339 3.13672 -0.01574 -0.02633 3.10440 0.00413 -3.13341 -3.12612 0.01952 3.12201 -0.01636 -0.00863 3.13619 -3.11106 0.02729 0.02648 -3.11836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.032785 0.008847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.068824e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2804.6027402817 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 -0.0551598893 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.525321 0.000000 5.417118 6.386594 0.000000 5.231147 7.168442 7.191983 0.000000 4.833543 8.623890 8.527057 3.990151 0.000000 2.980239 6.499699 5.943358 2.821910 2.726676 0.000000 5.641593 9.639035 8.675364 4.589437 1.359188 3.332135 0.000000 5.182289 9.451743 9.163895 6.061111 2.187545 4.078080 2.258228 0.000000 4.811624 7.993258 8.287541 2.694636 1.445975 2.400810 2.442266 3.595446 0.000000 5.060821 6.057982 5.996727 1.840421 5.443398 3.419773 6.042220 7.307369 4.278040 0.000000 3.988860 6.981386 6.848103 1.793923 2.473519 1.264533 3.196334 4.369670 1.531143 2.979204 0.000000 4.161808 4.549645 5.545262 2.883681 5.786058 3.503112 6.580465 7.414641 4.733406 1.509722 3.422623 0.000000 3.788287 4.023913 6.458112 3.258020 5.532687 3.612658 6.555243 7.071326 4.491124 2.558760 3.484556 1.396336 0.000000 4.347584 4.021261 4.530439 4.117917 6.840285 4.297184 7.539553 8.273888 5.932418 2.491161 4.519192 1.398603 2.405835 0.000000 2.739812 5.951153 4.555904 3.394075 4.057892 1.389353 4.464035 5.140319 3.750810 3.259695 2.396001 3.148640 3.621674 3.504505 0.000000 3.603986 2.730416 6.520885 4.625386 6.385586 4.459152 7.472043 7.629578 5.521421 3.831681 4.593961 2.425674 1.392582 2.784827 4.312624 0.000000 4.195642 2.731053 4.604129 5.271948 7.556462 5.035846 8.356573 8.765609 6.755831 3.787473 5.428114 2.429392 2.790442 1.391183 4.216286 2.424762 0.000000 4.518454 8.507024 8.816021 5.036170 1.344601 3.277913 2.210733 1.324265 2.517817 6.306895 3.386910 6.366381 5.911765 7.332396 4.506507 6.507836 7.831887 0.000000 1.755783 5.001015 4.009061 4.533747 4.923748 2.415205 5.451159 5.615900 4.750032 4.092792 3.522668 3.456520 3.712213 3.436206 1.405857 3.932485 3.674303 5.029296 0.000000 4.027712 6.738903 4.020381 3.592342 4.875874 2.446083 4.979348 6.046214 4.508906 3.209309 3.097584 3.504779 4.399257 3.627504 1.401968 5.213782 4.577892 5.541764 2.403039 0.000000 3.810066 1.767214 5.667351 5.457338 7.334170 5.084200 8.305721 8.449487 6.558059 4.291135 5.437438 2.782721 2.397248 2.393608 4.555160 1.389511 1.390285 7.439230 3.896873 5.270065 0.000000 2.707488 4.919756 2.722295 5.522720 6.248200 3.696717 6.652627 6.834276 6.072183 4.707514 4.756131 3.994079 4.485698 3.460012 2.441390 4.511400 3.487839 6.357473 1.387881 2.791009 4.030572 0.000000 4.535429 6.698774 2.731707 4.776420 6.206685 3.714038 6.262490 7.188994 5.883048 3.962458 4.447227 4.043495 5.080689 3.659404 2.433849 5.679273 4.444412 6.769760 2.779822 1.389440 5.387110 2.426212 0.000000 3.998017 5.835227 1.763470 5.600305 6.778585 4.180014 6.984654 7.523293 6.529659 4.626719 5.106999 4.237826 5.092414 3.551467 2.792885 5.345578 3.895351 7.105085 2.387322 2.394997 4.799432 1.389868 1.390403 0.000000 5.775549 10.052533 9.046053 5.766755 2.092118 4.035209 1.320804 1.362095 3.479023 7.103022 4.203686 7.466804 7.350181 8.331186 5.059494 8.098827 9.006595 2.101441 5.804616 5.682880 8.880383 6.963641 6.854311 7.412381 0.000000 4.804819 7.637591 8.777897 3.053740 2.069465 2.955834 3.303386 3.942520 1.092316 4.523777 2.146226 4.750765 4.201841 6.018543 4.275337 5.118203 6.702486 2.682057 5.062555 5.205492 6.296731 6.417623 6.532891 7.031275 4.146469 0.000000 5.851307 8.850935 8.923428 2.712005 2.066964 3.234675 2.621574 4.213556 1.091136 4.505484 2.176425 5.242930 5.131087 6.489408 4.488663 6.284867 7.444303 3.296465 5.628437 4.994230 7.335008 6.891463 6.378853 7.190500 3.829814 1.765651 0.000000 6.055295 6.512757 6.777507 2.310056 6.219281 4.439547 6.826082 8.191203 4.937817 1.095334 3.824332 2.147733 3.051463 3.018649 4.354334 4.296047 4.272957 7.142394 5.156265 4.217337 4.771292 5.701536 4.868431 5.550037 7.957984 5.092374 4.993155 0.000000 5.283256 6.489941 5.298050 2.424655 5.755711 3.561696 6.142045 7.517314 4.748779 1.088851 3.340642 2.148979 3.410816 2.604213 3.092867 4.553694 3.981687 6.659556 3.997060 2.589228 4.759882 4.395410 3.161547 4.015324 7.178875 5.192655 4.942891 1.757636 0.000000 4.144369 4.867817 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5.759835 4.157653 5.318825 3.531619 6.840660 4.955689 0.000000 5.617799 7.541963 2.876739 5.287417 6.947008 4.592158 6.860911 7.978027 6.596775 4.423644 5.183303 4.726489 5.897475 4.275249 3.413168 6.562986 5.143611 7.614844 3.862284 2.149853 6.219568 3.406237 1.082528 2.154287 7.501776 7.317830 6.958793 5.184915 3.453450 6.502046 3.568417 7.538347 5.230888 8.011514 2.475459 4.302811 0.000000 6.573370 10.942985 9.439965 6.609619 3.133452 4.877052 2.101515 2.154584 4.466110 7.912948 5.106186 8.340039 8.317116 9.134679 5.756092 9.069908 9.831986 3.143267 6.494132 6.218083 9.782699 7.543650 7.296475 7.890430 1.079446 5.193127 4.697825 8.773399 7.880634 7.912916 9.377588 9.265213 10.552334 4.173143 5.959653 8.257921 7.851239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2269633 0.1203340 0.1087488 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= 1.31D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.22D-07 NBFU= 657 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= 669 669 669 669 669 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80736059997 -2653.80736060006 -0.000000000085 -2653.80736060 2 2.646240104936e+03 -1.186981696703e+04 3.765230097486e+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. 11696 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= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.28D+02 6.28D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 8.59D+01 1.34D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 7.58D-01 6.80D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 4.00D-03 5.55D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.16D-05 2.30D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.34D-08 1.26D-05. 64 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 3.96D-11 3.97D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 5.52D-14 2.12D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 9.70D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 752 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.866 -44.414 356.804 -36.997 -27.935 379.862 459.035 -58.315 419.112 -47.132 -42.376 470.404 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT128929.400S Fri Jul 23 08:48:18 2021 -4.27756119e-01 -1.02362691e+00 -2.63851445e+00 4.09866000e+02 -4.44141531e+01 3.56804033e+02 -3.69966701e+01 -2.79348682e+01 3.79862128e+02 -9.0542 -7.3422 -0.0036 -0.0034 -0.0034 4.9330 11.1864 20.9556 33.1219 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 3.5267 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-0.000004794 -0.000008147 -0.000007648 -0.000003265 0.000004648 -0.000008499 0.000005079 0.000001864 0.000005738 -0.000008230 0.000003064 0.000005513 0.000001169 -0.000007879 -0.000004572 0.000006149 0.000002553 -0.000011282 -0.000004603 0.000002596 0.000003759 0.000000782 -0.000000123 -0.000000738 0.000003160 -0.000004998 0.000007099 -0.000001046 0.000001549 -0.000003738 -0.000001293 0.000002083 0.000005727 -0.000007718 -0.000005568 0.000002263 0.000013785 -0.000001583 -0.000002034 0.000007874 -0.000001407 -0.000001114 -0.000000300 -0.000000970 -0.000003449 0.000006744 0.000000131 0.000008833 -0.000008915 0.000000931 0.000005306 0.000000003 -0.000001183 -0.000007030 -0.000006233 0.000007245 0.000008578 0.000002588 -0.000001848 -0.000006951 0.000005328 0.000000927 0.000002234 0.000006979 0.000000287 0.000003356 -0.000000815 -0.000000757 0.000002824 0.000003805 -0.000000586 -0.000000897 0.000002232 0.000000173 0.000001306 -0.000001355 -0.000000015 -0.000002521 0.000001573 -0.000000051 -0.000001413 -0.000002838 0.000001968 -0.000003024 0.000001492 -0.000000809 0.000002684 0.000000636 0.000000508 -0.000001667 -0.000002147 -0.000000831 0.000003968 -0.000003358 -0.000000705 0.000000006 0.000002193 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 23-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 CONF46 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 2804.6027402817 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 -0.0551598893 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.525321 0.000000 5.417118 6.386594 0.000000 5.231147 7.168442 7.191983 0.000000 4.833543 8.623890 8.527057 3.990151 0.000000 2.980239 6.499699 5.943358 2.821910 2.726676 0.000000 5.641593 9.639035 8.675364 4.589437 1.359188 3.332135 0.000000 5.182289 9.451743 9.163895 6.061111 2.187545 4.078080 2.258228 0.000000 4.811624 7.993258 8.287541 2.694636 1.445975 2.400810 2.442266 3.595446 0.000000 5.060821 6.057982 5.996727 1.840421 5.443398 3.419773 6.042220 7.307369 4.278040 0.000000 3.988860 6.981386 6.848103 1.793923 2.473519 1.264533 3.196334 4.369670 1.531143 2.979204 0.000000 4.161808 4.549645 5.545262 2.883681 5.786058 3.503112 6.580465 7.414641 4.733406 1.509722 3.422623 0.000000 3.788287 4.023913 6.458112 3.258020 5.532687 3.612658 6.555243 7.071326 4.491124 2.558760 3.484556 1.396336 0.000000 4.347584 4.021261 4.530439 4.117917 6.840285 4.297184 7.539553 8.273888 5.932418 2.491161 4.519192 1.398603 2.405835 0.000000 2.739812 5.951153 4.555904 3.394075 4.057892 1.389353 4.464035 5.140319 3.750810 3.259695 2.396001 3.148640 3.621674 3.504505 0.000000 3.603986 2.730416 6.520885 4.625386 6.385586 4.459152 7.472043 7.629578 5.521421 3.831681 4.593961 2.425674 1.392582 2.784827 4.312624 0.000000 4.195642 2.731053 4.604129 5.271948 7.556462 5.035846 8.356573 8.765609 6.755831 3.787473 5.428114 2.429392 2.790442 1.391183 4.216286 2.424762 0.000000 4.518454 8.507024 8.816021 5.036170 1.344601 3.277913 2.210733 1.324265 2.517817 6.306895 3.386910 6.366381 5.911765 7.332396 4.506507 6.507836 7.831887 0.000000 1.755783 5.001015 4.009061 4.533747 4.923748 2.415205 5.451159 5.615900 4.750032 4.092792 3.522668 3.456520 3.712213 3.436206 1.405857 3.932485 3.674303 5.029296 0.000000 4.027712 6.738903 4.020381 3.592342 4.875874 2.446083 4.979348 6.046214 4.508906 3.209309 3.097584 3.504779 4.399257 3.627504 1.401968 5.213782 4.577892 5.541764 2.403039 0.000000 3.810066 1.767214 5.667351 5.457338 7.334170 5.084200 8.305721 8.449487 6.558059 4.291135 5.437438 2.782721 2.397248 2.393608 4.555160 1.389511 1.390285 7.439230 3.896873 5.270065 0.000000 2.707488 4.919756 2.722295 5.522720 6.248200 3.696717 6.652627 6.834276 6.072183 4.707514 4.756131 3.994079 4.485698 3.460012 2.441390 4.511400 3.487839 6.357473 1.387881 2.791009 4.030572 0.000000 4.535429 6.698774 2.731707 4.776420 6.206685 3.714038 6.262490 7.188994 5.883048 3.962458 4.447227 4.043495 5.080689 3.659404 2.433849 5.679273 4.444412 6.769760 2.779822 1.389440 5.387110 2.426212 0.000000 3.998017 5.835227 1.763470 5.600305 6.778585 4.180014 6.984654 7.523293 6.529659 4.626719 5.106999 4.237826 5.092414 3.551467 2.792885 5.345578 3.895351 7.105085 2.387322 2.394997 4.799432 1.389868 1.390403 0.000000 5.775549 10.052533 9.046053 5.766755 2.092118 4.035209 1.320804 1.362095 3.479023 7.103022 4.203686 7.466804 7.350181 8.331186 5.059494 8.098827 9.006595 2.101441 5.804616 5.682880 8.880383 6.963641 6.854311 7.412381 0.000000 4.804819 7.637591 8.777897 3.053740 2.069465 2.955834 3.303386 3.942520 1.092316 4.523777 2.146226 4.750765 4.201841 6.018543 4.275337 5.118203 6.702486 2.682057 5.062555 5.205492 6.296731 6.417623 6.532891 7.031275 4.146469 0.000000 5.851307 8.850935 8.923428 2.712005 2.066964 3.234675 2.621574 4.213556 1.091136 4.505484 2.176425 5.242930 5.131087 6.489408 4.488663 6.284867 7.444303 3.296465 5.628437 4.994230 7.335008 6.891463 6.378853 7.190500 3.829814 1.765651 0.000000 6.055295 6.512757 6.777507 2.310056 6.219281 4.439547 6.826082 8.191203 4.937817 1.095334 3.824332 2.147733 3.051463 3.018649 4.354334 4.296047 4.272957 7.142394 5.156265 4.217337 4.771292 5.701536 4.868431 5.550037 7.957984 5.092374 4.993155 0.000000 5.283256 6.489941 5.298050 2.424655 5.755711 3.561696 6.142045 7.517314 4.748779 1.088851 3.340642 2.148979 3.410816 2.604213 3.092867 4.553694 3.981687 6.659556 3.997060 2.589228 4.759882 4.395410 3.161547 4.015324 7.178875 5.192655 4.942891 1.757636 0.000000 4.144369 4.867817 7.339687 2.865114 4.947061 3.527830 6.058379 6.607631 3.803469 2.792301 3.101539 2.156527 1.083727 3.393999 3.935567 2.137723 3.874045 5.366454 4.246485 4.791215 3.374714 5.230630 5.691873 5.856871 6.900928 3.352165 4.387705 3.185592 3.779712 0.000000 5.026881 4.869047 4.001252 4.412173 7.297933 4.694827 7.832615 8.746252 6.419105 2.672818 4.932634 2.154456 3.391212 1.084057 3.732813 3.868754 2.138481 7.893005 3.803194 3.437945 3.373515 3.573509 3.185742 3.235864 8.657848 6.657262 6.880198 3.123289 2.359956 4.295797 0.000000 3.844362 2.868819 7.426719 5.226784 6.523155 4.955603 7.715784 7.634295 5.727839 4.710040 5.051949 3.406974 2.154056 3.867395 5.016932 1.082636 3.404323 6.481090 4.580808 6.062674 2.151929 5.262952 6.610401 6.234988 8.256391 5.144163 6.530935 5.130996 5.509542 2.464272 4.951248 0.000000 4.791625 2.872492 4.166445 6.216468 8.453858 5.852486 9.182946 9.554018 7.723493 4.644906 6.350179 3.410854 3.873174 2.153868 4.868657 3.405428 1.082792 8.697310 4.183235 5.070207 2.154439 3.631188 4.639918 3.888086 9.781052 7.722762 8.416951 5.095386 4.656985 4.956724 2.467242 4.297703 0.000000 4.171687 7.895154 8.960157 5.214182 2.131775 3.520503 3.237197 2.154113 2.847461 6.360047 3.639145 6.204496 5.533314 7.176418 4.707365 5.962730 7.525055 1.078828 5.014963 5.905040 6.956452 6.361478 7.088050 7.267163 3.159764 2.600791 3.743473 7.168219 6.842734 4.959345 7.861792 5.783734 8.413758 0.000000 4.882940 7.617697 4.876825 3.219980 4.684496 2.678358 4.613802 6.050200 4.252511 3.169286 2.957361 3.900773 4.838281 4.241402 2.145239 5.847867 5.361801 5.568024 3.384226 1.083350 6.051708 3.874109 2.145331 3.379332 5.476540 5.082197 4.513761 4.058763 2.477213 5.058610 3.977739 6.680624 5.912324 6.064851 0.000000 2.837446 4.483206 2.868713 6.438609 7.008813 4.561975 7.482463 7.404815 6.886989 5.558048 5.641184 4.637218 4.953295 3.955877 3.418519 4.670842 3.590328 6.953328 2.147910 3.872575 3.987192 1.081590 3.408539 2.157727 7.679151 7.125920 7.770282 6.506398 5.325322 5.759835 4.157653 5.318825 3.531619 6.840660 4.955689 0.000000 5.617799 7.541963 2.876739 5.287417 6.947008 4.592158 6.860911 7.978027 6.596775 4.423644 5.183303 4.726489 5.897475 4.275249 3.413168 6.562986 5.143611 7.614844 3.862284 2.149853 6.219568 3.406237 1.082528 2.154287 7.501776 7.317830 6.958793 5.184915 3.453450 6.502046 3.568417 7.538347 5.230888 8.011514 2.475459 4.302811 0.000000 6.573370 10.942985 9.439965 6.609619 3.133452 4.877052 2.101515 2.154584 4.466110 7.912948 5.106186 8.340039 8.317116 9.134679 5.756092 9.069908 9.831986 3.143267 6.494132 6.218083 9.782699 7.543650 7.296475 7.890430 1.079446 5.193127 4.697825 8.773399 7.880634 7.912916 9.377588 9.265213 10.552334 4.173143 5.959653 8.257921 7.851239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2269633 0.1203340 0.1087488 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= 1.31D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.22D-07 NBFU= 657 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= 672 669 669 669 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80736060036 -2653.80736060 1 2.646240104978e+03 -1.186981696704e+04 3.765230097451e+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. PT1074.400S Fri Jul 23 08:49:29 2021 GINC-DEPAZ23 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8073606 RMSD=5.854e-09 Dipole=2.1784974,-1.143349,1.4626852 Quadrupole=-13.0354256,4.7628423,8.2725832,-10.4566016,1.2292619,5.0044981 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.8981667077 0.8167173234 -1.8922014142 0 3.2242991431 2.3742062492 -2.9208078705 0 -0.1977951913 4.4664348161 2.0491449372 0 0.8541635896 -2.6355871664 1.625727983 0 -2.5960430046 -3.3925601752 -0.2301746394 0 -1.1644491008 -1.1424881158 0.3376936829 0 -3.5758829215 -3.4114745814 0.7116045951 0 -4.4348996106 -2.9276487992 -1.3200443118 0 -1.2050516631 -3.5346614631 0.138327119 0 1.9109022118 -1.1431616809 1.8333750612 0 -0.6068795663 -2.228407814 0.667752984 0 2.2269737537 -0.3098629761 0.6147806648 0 2.2885765033 -0.8332045445 -0.6783062522 0 2.5028020205 1.0478405501 0.8062196199 0 -0.8843517635 0.149480902 0.7650854276 0 2.6049678488 -0.0200873277 -1.7636737168 0 2.8220878775 1.8745721299 -0.2661435136 0 -3.1247841074 -3.0875551436 -1.4282382166 0 -0.7861103658 1.1861798563 -0.1793926341 0 -0.8323904104 0.49712747 2.1222723013 0 2.8613618234 1.3277419429 -1.5437692603 0 -0.5765330629 2.5045886739 0.2001978622 0 -0.6361593966 1.8124198414 2.5248166913 0 -0.4942849686 2.7995056544 1.5559237353 0 -4.6584501588 -3.1339549965 0.0076478396 0 -0.6431465643 -3.8424966252 -0.7463507854 0 -1.1267032714 -4.3311620273 0.8799644583 0 2.8274777427 -1.5958068773 2.2267670455 0 1.4947941658 -0.5209366632 2.6241263399 0 2.0726167853 -1.880395903 -0.854984509 0 2.4478743266 1.4749619613 1.8010708778 0 2.6324033931 -0.4286111821 -2.7658994358 0 3.0164966928 2.9282510607 -0.109924678 0 -2.5303959084 -2.9980261243 -2.3240937612 0 -0.9589384552 -0.2809703786 2.8653710772 0 -0.4703171246 3.2785605455 -0.5478151818 0 -0.5909733933 2.0611428579 3.5774148397 0 -5.6366182303 -3.0841461433 0.4614198135 Gaussian 16 23-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 CONF46 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 2804.6027402817 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 -0.0551598893 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.525321 0.000000 5.417118 6.386594 0.000000 5.231147 7.168442 7.191983 0.000000 4.833543 8.623890 8.527057 3.990151 0.000000 2.980239 6.499699 5.943358 2.821910 2.726676 0.000000 5.641593 9.639035 8.675364 4.589437 1.359188 3.332135 0.000000 5.182289 9.451743 9.163895 6.061111 2.187545 4.078080 2.258228 0.000000 4.811624 7.993258 8.287541 2.694636 1.445975 2.400810 2.442266 3.595446 0.000000 5.060821 6.057982 5.996727 1.840421 5.443398 3.419773 6.042220 7.307369 4.278040 0.000000 3.988860 6.981386 6.848103 1.793923 2.473519 1.264533 3.196334 4.369670 1.531143 2.979204 0.000000 4.161808 4.549645 5.545262 2.883681 5.786058 3.503112 6.580465 7.414641 4.733406 1.509722 3.422623 0.000000 3.788287 4.023913 6.458112 3.258020 5.532687 3.612658 6.555243 7.071326 4.491124 2.558760 3.484556 1.396336 0.000000 4.347584 4.021261 4.530439 4.117917 6.840285 4.297184 7.539553 8.273888 5.932418 2.491161 4.519192 1.398603 2.405835 0.000000 2.739812 5.951153 4.555904 3.394075 4.057892 1.389353 4.464035 5.140319 3.750810 3.259695 2.396001 3.148640 3.621674 3.504505 0.000000 3.603986 2.730416 6.520885 4.625386 6.385586 4.459152 7.472043 7.629578 5.521421 3.831681 4.593961 2.425674 1.392582 2.784827 4.312624 0.000000 4.195642 2.731053 4.604129 5.271948 7.556462 5.035846 8.356573 8.765609 6.755831 3.787473 5.428114 2.429392 2.790442 1.391183 4.216286 2.424762 0.000000 4.518454 8.507024 8.816021 5.036170 1.344601 3.277913 2.210733 1.324265 2.517817 6.306895 3.386910 6.366381 5.911765 7.332396 4.506507 6.507836 7.831887 0.000000 1.755783 5.001015 4.009061 4.533747 4.923748 2.415205 5.451159 5.615900 4.750032 4.092792 3.522668 3.456520 3.712213 3.436206 1.405857 3.932485 3.674303 5.029296 0.000000 4.027712 6.738903 4.020381 3.592342 4.875874 2.446083 4.979348 6.046214 4.508906 3.209309 3.097584 3.504779 4.399257 3.627504 1.401968 5.213782 4.577892 5.541764 2.403039 0.000000 3.810066 1.767214 5.667351 5.457338 7.334170 5.084200 8.305721 8.449487 6.558059 4.291135 5.437438 2.782721 2.397248 2.393608 4.555160 1.389511 1.390285 7.439230 3.896873 5.270065 0.000000 2.707488 4.919756 2.722295 5.522720 6.248200 3.696717 6.652627 6.834276 6.072183 4.707514 4.756131 3.994079 4.485698 3.460012 2.441390 4.511400 3.487839 6.357473 1.387881 2.791009 4.030572 0.000000 4.535429 6.698774 2.731707 4.776420 6.206685 3.714038 6.262490 7.188994 5.883048 3.962458 4.447227 4.043495 5.080689 3.659404 2.433849 5.679273 4.444412 6.769760 2.779822 1.389440 5.387110 2.426212 0.000000 3.998017 5.835227 1.763470 5.600305 6.778585 4.180014 6.984654 7.523293 6.529659 4.626719 5.106999 4.237826 5.092414 3.551467 2.792885 5.345578 3.895351 7.105085 2.387322 2.394997 4.799432 1.389868 1.390403 0.000000 5.775549 10.052533 9.046053 5.766755 2.092118 4.035209 1.320804 1.362095 3.479023 7.103022 4.203686 7.466804 7.350181 8.331186 5.059494 8.098827 9.006595 2.101441 5.804616 5.682880 8.880383 6.963641 6.854311 7.412381 0.000000 4.804819 7.637591 8.777897 3.053740 2.069465 2.955834 3.303386 3.942520 1.092316 4.523777 2.146226 4.750765 4.201841 6.018543 4.275337 5.118203 6.702486 2.682057 5.062555 5.205492 6.296731 6.417623 6.532891 7.031275 4.146469 0.000000 5.851307 8.850935 8.923428 2.712005 2.066964 3.234675 2.621574 4.213556 1.091136 4.505484 2.176425 5.242930 5.131087 6.489408 4.488663 6.284867 7.444303 3.296465 5.628437 4.994230 7.335008 6.891463 6.378853 7.190500 3.829814 1.765651 0.000000 6.055295 6.512757 6.777507 2.310056 6.219281 4.439547 6.826082 8.191203 4.937817 1.095334 3.824332 2.147733 3.051463 3.018649 4.354334 4.296047 4.272957 7.142394 5.156265 4.217337 4.771292 5.701536 4.868431 5.550037 7.957984 5.092374 4.993155 0.000000 5.283256 6.489941 5.298050 2.424655 5.755711 3.561696 6.142045 7.517314 4.748779 1.088851 3.340642 2.148979 3.410816 2.604213 3.092867 4.553694 3.981687 6.659556 3.997060 2.589228 4.759882 4.395410 3.161547 4.015324 7.178875 5.192655 4.942891 1.757636 0.000000 4.144369 4.867817 7.339687 2.865114 4.947061 3.527830 6.058379 6.607631 3.803469 2.792301 3.101539 2.156527 1.083727 3.393999 3.935567 2.137723 3.874045 5.366454 4.246485 4.791215 3.374714 5.230630 5.691873 5.856871 6.900928 3.352165 4.387705 3.185592 3.779712 0.000000 5.026881 4.869047 4.001252 4.412173 7.297933 4.694827 7.832615 8.746252 6.419105 2.672818 4.932634 2.154456 3.391212 1.084057 3.732813 3.868754 2.138481 7.893005 3.803194 3.437945 3.373515 3.573509 3.185742 3.235864 8.657848 6.657262 6.880198 3.123289 2.359956 4.295797 0.000000 3.844362 2.868819 7.426719 5.226784 6.523155 4.955603 7.715784 7.634295 5.727839 4.710040 5.051949 3.406974 2.154056 3.867395 5.016932 1.082636 3.404323 6.481090 4.580808 6.062674 2.151929 5.262952 6.610401 6.234988 8.256391 5.144163 6.530935 5.130996 5.509542 2.464272 4.951248 0.000000 4.791625 2.872492 4.166445 6.216468 8.453858 5.852486 9.182946 9.554018 7.723493 4.644906 6.350179 3.410854 3.873174 2.153868 4.868657 3.405428 1.082792 8.697310 4.183235 5.070207 2.154439 3.631188 4.639918 3.888086 9.781052 7.722762 8.416951 5.095386 4.656985 4.956724 2.467242 4.297703 0.000000 4.171687 7.895154 8.960157 5.214182 2.131775 3.520503 3.237197 2.154113 2.847461 6.360047 3.639145 6.204496 5.533314 7.176418 4.707365 5.962730 7.525055 1.078828 5.014963 5.905040 6.956452 6.361478 7.088050 7.267163 3.159764 2.600791 3.743473 7.168219 6.842734 4.959345 7.861792 5.783734 8.413758 0.000000 4.882940 7.617697 4.876825 3.219980 4.684496 2.678358 4.613802 6.050200 4.252511 3.169286 2.957361 3.900773 4.838281 4.241402 2.145239 5.847867 5.361801 5.568024 3.384226 1.083350 6.051708 3.874109 2.145331 3.379332 5.476540 5.082197 4.513761 4.058763 2.477213 5.058610 3.977739 6.680624 5.912324 6.064851 0.000000 2.837446 4.483206 2.868713 6.438609 7.008813 4.561975 7.482463 7.404815 6.886989 5.558048 5.641184 4.637218 4.953295 3.955877 3.418519 4.670842 3.590328 6.953328 2.147910 3.872575 3.987192 1.081590 3.408539 2.157727 7.679151 7.125920 7.770282 6.506398 5.325322 5.759835 4.157653 5.318825 3.531619 6.840660 4.955689 0.000000 5.617799 7.541963 2.876739 5.287417 6.947008 4.592158 6.860911 7.978027 6.596775 4.423644 5.183303 4.726489 5.897475 4.275249 3.413168 6.562986 5.143611 7.614844 3.862284 2.149853 6.219568 3.406237 1.082528 2.154287 7.501776 7.317830 6.958793 5.184915 3.453450 6.502046 3.568417 7.538347 5.230888 8.011514 2.475459 4.302811 0.000000 6.573370 10.942985 9.439965 6.609619 3.133452 4.877052 2.101515 2.154584 4.466110 7.912948 5.106186 8.340039 8.317116 9.134679 5.756092 9.069908 9.831986 3.143267 6.494132 6.218083 9.782699 7.543650 7.296475 7.890430 1.079446 5.193127 4.697825 8.773399 7.880634 7.912916 9.377588 9.265213 10.552334 4.173143 5.959653 8.257921 7.851239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2269633 0.1203340 0.1087488 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= 1.31D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.22D-07 NBFU= 657 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= 672 669 669 669 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80736060035 -2653.80736060042 -0.000000000069 -2653.80736060 2 2.646240104962e+03 -1.186981696710e+04 3.765230097526e+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 4.0413 306.79 0.1809 0.000 105 106 0.67306 -2653.65884431 2 Singlet-A 4.4865 276.35 0.0148 0.000 101 106 0.14296 103 106 -0.28354 104 106 -0.28324 105 107 0.53920 3 Singlet-A 4.5954 269.80 0.0203 0.000 102 106 0.11836 103 106 -0.14692 104 106 0.60156 105 106 0.11488 105 107 0.24255 4 Singlet-A 4.8133 257.59 0.0059 0.000 102 106 -0.11015 104 106 0.11072 105 107 0.12054 105 108 0.63698 105 109 -0.17155 5 Singlet-A 4.8462 255.84 0.0178 0.000 102 106 0.16994 103 106 -0.14232 105 107 -0.13192 105 108 0.21479 105 109 0.60361 6 Singlet-A 4.9541 250.27 0.0719 0.000 102 106 0.62565 104 106 -0.13277 105 109 -0.21432 7 Singlet-A 5.0100 247.48 0.0416 0.000 101 106 0.18692 103 106 0.54074 104 108 -0.23175 105 107 0.21688 105 109 0.18738 8 Singlet-A 5.0986 243.17 0.0282 0.000 101 109 -0.10980 103 106 0.15821 103 107 0.11818 103 109 -0.19121 104 107 0.48385 104 108 0.29484 104 109 0.16254 105 107 0.12914 105 108 -0.12864 9 Singlet-A 5.1712 239.76 0.0097 0.000 103 106 -0.20199 103 107 -0.11872 103 109 0.15426 104 107 0.47132 104 108 -0.37020 105 111 0.10345 10 Singlet-A 5.1838 239.18 0.0095 0.000 104 108 0.10799 105 111 0.57463 105 112 0.33781 PT54383S Fri Jul 23 09:59:28 2021 GINC-DEPAZ23 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8073606 RMSD=1.488e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.8981667077 0.8167173234 -1.8922014142 0 3.2242991431 2.3742062492 -2.9208078705 0 -0.1977951913 4.4664348161 2.0491449372 0 0.8541635896 -2.6355871664 1.625727983 0 -2.5960430046 -3.3925601752 -0.2301746394 0 -1.1644491008 -1.1424881158 0.3376936829 0 -3.5758829215 -3.4114745814 0.7116045951 0 -4.4348996106 -2.9276487992 -1.3200443118 0 -1.2050516631 -3.5346614631 0.138327119 0 1.9109022118 -1.1431616809 1.8333750612 0 -0.6068795663 -2.228407814 0.667752984 0 2.2269737537 -0.3098629761 0.6147806648 0 2.2885765033 -0.8332045445 -0.6783062522 0 2.5028020205 1.0478405501 0.8062196199 0 -0.8843517635 0.149480902 0.7650854276 0 2.6049678488 -0.0200873277 -1.7636737168 0 2.8220878775 1.8745721299 -0.2661435136 0 -3.1247841074 -3.0875551436 -1.4282382166 0 -0.7861103658 1.1861798563 -0.1793926341 0 -0.8323904104 0.49712747 2.1222723013 0 2.8613618234 1.3277419429 -1.5437692603 0 -0.5765330629 2.5045886739 0.2001978622 0 -0.6361593966 1.8124198414 2.5248166913 0 -0.4942849686 2.7995056544 1.5559237353 0 -4.6584501588 -3.1339549965 0.0076478396 0 -0.6431465643 -3.8424966252 -0.7463507854 0 -1.1267032714 -4.3311620273 0.8799644583 0 2.8274777427 -1.5958068773 2.2267670455 0 1.4947941658 -0.5209366632 2.6241263399 0 2.0726167853 -1.880395903 -0.854984509 0 2.4478743266 1.4749619613 1.8010708778 0 2.6324033931 -0.4286111821 -2.7658994358 0 3.0164966928 2.9282510607 -0.109924678 0 -2.5303959084 -2.9980261243 -2.3240937612 0 -0.9589384552 -0.2809703786 2.8653710772 0 -0.4703171246 3.2785605455 -0.5478151818 0 -0.5909733933 2.0611428579 3.5774148397 0 -5.6366182303 -3.0841461433 0.4614198135 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF46 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 2804.6027402817 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 -0.0551598893 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.525321 0.000000 5.417118 6.386594 0.000000 5.231147 7.168442 7.191983 0.000000 4.833543 8.623890 8.527057 3.990151 0.000000 2.980239 6.499699 5.943358 2.821910 2.726676 0.000000 5.641593 9.639035 8.675364 4.589437 1.359188 3.332135 0.000000 5.182289 9.451743 9.163895 6.061111 2.187545 4.078080 2.258228 0.000000 4.811624 7.993258 8.287541 2.694636 1.445975 2.400810 2.442266 3.595446 0.000000 5.060821 6.057982 5.996727 1.840421 5.443398 3.419773 6.042220 7.307369 4.278040 0.000000 3.988860 6.981386 6.848103 1.793923 2.473519 1.264533 3.196334 4.369670 1.531143 2.979204 0.000000 4.161808 4.549645 5.545262 2.883681 5.786058 3.503112 6.580465 7.414641 4.733406 1.509722 3.422623 0.000000 3.788287 4.023913 6.458112 3.258020 5.532687 3.612658 6.555243 7.071326 4.491124 2.558760 3.484556 1.396336 0.000000 4.347584 4.021261 4.530439 4.117917 6.840285 4.297184 7.539553 8.273888 5.932418 2.491161 4.519192 1.398603 2.405835 0.000000 2.739812 5.951153 4.555904 3.394075 4.057892 1.389353 4.464035 5.140319 3.750810 3.259695 2.396001 3.148640 3.621674 3.504505 0.000000 3.603986 2.730416 6.520885 4.625386 6.385586 4.459152 7.472043 7.629578 5.521421 3.831681 4.593961 2.425674 1.392582 2.784827 4.312624 0.000000 4.195642 2.731053 4.604129 5.271948 7.556462 5.035846 8.356573 8.765609 6.755831 3.787473 5.428114 2.429392 2.790442 1.391183 4.216286 2.424762 0.000000 4.518454 8.507024 8.816021 5.036170 1.344601 3.277913 2.210733 1.324265 2.517817 6.306895 3.386910 6.366381 5.911765 7.332396 4.506507 6.507836 7.831887 0.000000 1.755783 5.001015 4.009061 4.533747 4.923748 2.415205 5.451159 5.615900 4.750032 4.092792 3.522668 3.456520 3.712213 3.436206 1.405857 3.932485 3.674303 5.029296 0.000000 4.027712 6.738903 4.020381 3.592342 4.875874 2.446083 4.979348 6.046214 4.508906 3.209309 3.097584 3.504779 4.399257 3.627504 1.401968 5.213782 4.577892 5.541764 2.403039 0.000000 3.810066 1.767214 5.667351 5.457338 7.334170 5.084200 8.305721 8.449487 6.558059 4.291135 5.437438 2.782721 2.397248 2.393608 4.555160 1.389511 1.390285 7.439230 3.896873 5.270065 0.000000 2.707488 4.919756 2.722295 5.522720 6.248200 3.696717 6.652627 6.834276 6.072183 4.707514 4.756131 3.994079 4.485698 3.460012 2.441390 4.511400 3.487839 6.357473 1.387881 2.791009 4.030572 0.000000 4.535429 6.698774 2.731707 4.776420 6.206685 3.714038 6.262490 7.188994 5.883048 3.962458 4.447227 4.043495 5.080689 3.659404 2.433849 5.679273 4.444412 6.769760 2.779822 1.389440 5.387110 2.426212 0.000000 3.998017 5.835227 1.763470 5.600305 6.778585 4.180014 6.984654 7.523293 6.529659 4.626719 5.106999 4.237826 5.092414 3.551467 2.792885 5.345578 3.895351 7.105085 2.387322 2.394997 4.799432 1.389868 1.390403 0.000000 5.775549 10.052533 9.046053 5.766755 2.092118 4.035209 1.320804 1.362095 3.479023 7.103022 4.203686 7.466804 7.350181 8.331186 5.059494 8.098827 9.006595 2.101441 5.804616 5.682880 8.880383 6.963641 6.854311 7.412381 0.000000 4.804819 7.637591 8.777897 3.053740 2.069465 2.955834 3.303386 3.942520 1.092316 4.523777 2.146226 4.750765 4.201841 6.018543 4.275337 5.118203 6.702486 2.682057 5.062555 5.205492 6.296731 6.417623 6.532891 7.031275 4.146469 0.000000 5.851307 8.850935 8.923428 2.712005 2.066964 3.234675 2.621574 4.213556 1.091136 4.505484 2.176425 5.242930 5.131087 6.489408 4.488663 6.284867 7.444303 3.296465 5.628437 4.994230 7.335008 6.891463 6.378853 7.190500 3.829814 1.765651 0.000000 6.055295 6.512757 6.777507 2.310056 6.219281 4.439547 6.826082 8.191203 4.937817 1.095334 3.824332 2.147733 3.051463 3.018649 4.354334 4.296047 4.272957 7.142394 5.156265 4.217337 4.771292 5.701536 4.868431 5.550037 7.957984 5.092374 4.993155 0.000000 5.283256 6.489941 5.298050 2.424655 5.755711 3.561696 6.142045 7.517314 4.748779 1.088851 3.340642 2.148979 3.410816 2.604213 3.092867 4.553694 3.981687 6.659556 3.997060 2.589228 4.759882 4.395410 3.161547 4.015324 7.178875 5.192655 4.942891 1.757636 0.000000 4.144369 4.867817 7.339687 2.865114 4.947061 3.527830 6.058379 6.607631 3.803469 2.792301 3.101539 2.156527 1.083727 3.393999 3.935567 2.137723 3.874045 5.366454 4.246485 4.791215 3.374714 5.230630 5.691873 5.856871 6.900928 3.352165 4.387705 3.185592 3.779712 0.000000 5.026881 4.869047 4.001252 4.412173 7.297933 4.694827 7.832615 8.746252 6.419105 2.672818 4.932634 2.154456 3.391212 1.084057 3.732813 3.868754 2.138481 7.893005 3.803194 3.437945 3.373515 3.573509 3.185742 3.235864 8.657848 6.657262 6.880198 3.123289 2.359956 4.295797 0.000000 3.844362 2.868819 7.426719 5.226784 6.523155 4.955603 7.715784 7.634295 5.727839 4.710040 5.051949 3.406974 2.154056 3.867395 5.016932 1.082636 3.404323 6.481090 4.580808 6.062674 2.151929 5.262952 6.610401 6.234988 8.256391 5.144163 6.530935 5.130996 5.509542 2.464272 4.951248 0.000000 4.791625 2.872492 4.166445 6.216468 8.453858 5.852486 9.182946 9.554018 7.723493 4.644906 6.350179 3.410854 3.873174 2.153868 4.868657 3.405428 1.082792 8.697310 4.183235 5.070207 2.154439 3.631188 4.639918 3.888086 9.781052 7.722762 8.416951 5.095386 4.656985 4.956724 2.467242 4.297703 0.000000 4.171687 7.895154 8.960157 5.214182 2.131775 3.520503 3.237197 2.154113 2.847461 6.360047 3.639145 6.204496 5.533314 7.176418 4.707365 5.962730 7.525055 1.078828 5.014963 5.905040 6.956452 6.361478 7.088050 7.267163 3.159764 2.600791 3.743473 7.168219 6.842734 4.959345 7.861792 5.783734 8.413758 0.000000 4.882940 7.617697 4.876825 3.219980 4.684496 2.678358 4.613802 6.050200 4.252511 3.169286 2.957361 3.900773 4.838281 4.241402 2.145239 5.847867 5.361801 5.568024 3.384226 1.083350 6.051708 3.874109 2.145331 3.379332 5.476540 5.082197 4.513761 4.058763 2.477213 5.058610 3.977739 6.680624 5.912324 6.064851 0.000000 2.837446 4.483206 2.868713 6.438609 7.008813 4.561975 7.482463 7.404815 6.886989 5.558048 5.641184 4.637218 4.953295 3.955877 3.418519 4.670842 3.590328 6.953328 2.147910 3.872575 3.987192 1.081590 3.408539 2.157727 7.679151 7.125920 7.770282 6.506398 5.325322 5.759835 4.157653 5.318825 3.531619 6.840660 4.955689 0.000000 5.617799 7.541963 2.876739 5.287417 6.947008 4.592158 6.860911 7.978027 6.596775 4.423644 5.183303 4.726489 5.897475 4.275249 3.413168 6.562986 5.143611 7.614844 3.862284 2.149853 6.219568 3.406237 1.082528 2.154287 7.501776 7.317830 6.958793 5.184915 3.453450 6.502046 3.568417 7.538347 5.230888 8.011514 2.475459 4.302811 0.000000 6.573370 10.942985 9.439965 6.609619 3.133452 4.877052 2.101515 2.154584 4.466110 7.912948 5.106186 8.340039 8.317116 9.134679 5.756092 9.069908 9.831986 3.143267 6.494132 6.218083 9.782699 7.543650 7.296475 7.890430 1.079446 5.193127 4.697825 8.773399 7.880634 7.912916 9.377588 9.265213 10.552334 4.173143 5.959653 8.257921 7.851239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2269633 0.1203340 0.1087488 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= 1.04D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 8.99D-07 NBFU= 1119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1245 1245 1245 1245 1245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81118906146 -2653.89017953184 -0.078990470372 -2653.89004062717 0.000138904670 -2653.89073314955 -0.000692522389 -2653.89078413810 -0.000050988547 -2653.89078852882 -0.000004390720 -2653.89078942137 -0.000000892544 -2653.89078944164 -0.000000020276 -2653.89078944998 -0.000000008342 -2653.89078945025 -0.000000000264 -2653.89078945048 -0.000000000232 -2653.89078945030 0.000000000181 -2653.89078945065 -0.000000000347 -2653.89078945 13 2.645873983085e+03 -1.187003399866e+04 3.765729822108e+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. PT56090.600S Fri Jul 23 11:19:53 2021 GINC-DEPAZ23 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8907895 RMSD=3.011e-09 Dipole=2.1566415,-1.1750874,1.4530427 Quadrupole=-12.5419221,4.5355854,8.0063367,-10.4851364,1.2916015,4.8203667 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.8981667077 0.8167173234 -1.8922014142 0 3.2242991431 2.3742062492 -2.9208078705 0 -0.1977951913 4.4664348161 2.0491449372 0 0.8541635896 -2.6355871664 1.625727983 0 -2.5960430046 -3.3925601752 -0.2301746394 0 -1.1644491008 -1.1424881158 0.3376936829 0 -3.5758829215 -3.4114745814 0.7116045951 0 -4.4348996106 -2.9276487992 -1.3200443118 0 -1.2050516631 -3.5346614631 0.138327119 0 1.9109022118 -1.1431616809 1.8333750612 0 -0.6068795663 -2.228407814 0.667752984 0 2.2269737537 -0.3098629761 0.6147806648 0 2.2885765033 -0.8332045445 -0.6783062522 0 2.5028020205 1.0478405501 0.8062196199 0 -0.8843517635 0.149480902 0.7650854276 0 2.6049678488 -0.0200873277 -1.7636737168 0 2.8220878775 1.8745721299 -0.2661435136 0 -3.1247841074 -3.0875551436 -1.4282382166 0 -0.7861103658 1.1861798563 -0.1793926341 0 -0.8323904104 0.49712747 2.1222723013 0 2.8613618234 1.3277419429 -1.5437692603 0 -0.5765330629 2.5045886739 0.2001978622 0 -0.6361593966 1.8124198414 2.5248166913 0 -0.4942849686 2.7995056544 1.5559237353 0 -4.6584501588 -3.1339549965 0.0076478396 0 -0.6431465643 -3.8424966252 -0.7463507854 0 -1.1267032714 -4.3311620273 0.8799644583 0 2.8274777427 -1.5958068773 2.2267670455 0 1.4947941658 -0.5209366632 2.6241263399 0 2.0726167853 -1.880395903 -0.854984509 0 2.4478743266 1.4749619613 1.8010708778 0 2.6324033931 -0.4286111821 -2.7658994358 0 3.0164966928 2.9282510607 -0.109924678 0 -2.5303959084 -2.9980261243 -2.3240937612 0 -0.9589384552 -0.2809703786 2.8653710772 0 -0.4703171246 3.2785605455 -0.5478151818 0 -0.5909733933 2.0611428579 3.5774148397 0 -5.6366182303 -3.0841461433 0.4614198135