Gaussian 16 GINC-CIBELES02 PAULAPLA Optimization imibenconazole_trans CONF6 octanol EM64L-G16RevC.01 24-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-2568400/Gau-11920.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568400/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CON #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_trans CONF6 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 1.731 1.7334 1.7302 1.8163 1.7487 1.3338 1.435 1.3365 1.2592 1.3859 1.3079 1.3086 1.3488 1.516 1.0908 1.0907 1.4995 1.0893 1.0918 1.3901 1.392 1.3872 1.0818 1.3852 1.0835 1.3956 1.3951 1.3847 1.0816 1.3867 1.0815 1.0789 1.3854 1.3814 1.0817 1.3831 1.0812 1.386 1.0812 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 101.6556 120.6448 110.0588 129.2854 125.9427 102.4848 102.6728 112.1529 108.6946 109.1446 109.2235 110.5523 106.9173 113.2326 108.7546 104.0072 111.8821 111.0668 107.4587 120.4001 111.7087 127.8859 120.7554 120.6147 118.6255 121.0749 119.9373 118.9876 121.1072 120.1121 118.7805 122.8301 119.2743 117.6434 119.114 120.1317 120.7534 119.0828 120.2217 120.6954 109.8919 123.1301 126.9763 119.4798 118.721 121.7991 121.4356 118.6908 119.8727 119.5469 119.4593 120.9937 118.8479 120.2212 120.929 119.3343 119.8675 120.7977 119.2858 119.7911 120.9222 114.8907 121.8618 123.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72.0058 -53.0299 -167.3136 1.4951 -179.2754 178.945 0.041 -61.4916 177.6405 61.3672 117.1782 -3.6897 -119.9629 -0.2461 -179.8064 -179.0278 1.4119 178.7626 -0.3304 -75.8624 110.0458 0.1772 179.8882 0.3261 179.8651 -0.3209 179.9726 142.9692 -37.8728 -96.4687 82.6893 20.9093 -159.9328 -117.8005 62.9789 5.5298 -173.6908 125.6079 -53.6127 -179.2266 0.9599 0.0093 -179.8042 179.4942 -0.7168 0.2573 -179.9538 -0.3826 179.9638 179.4327 -0.221 -0.1436 179.9698 -179.9353 0.178 5.0786 -175.0303 179.2612 -0.8477 175.9527 -4.3942 1.5559 -178.791 -179.5989 0.5007 0.0525 -179.8479 179.858 -0.2415 -0.2559 179.6446 179.6511 0.1372 -0.2408 -179.7547 -1.1621 179.0746 179.1888 -0.5745 -179.6899 0.6716 -0.1796 -179.818 -179.6214 0.0152 0.1396 179.7762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2770.3202774033 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= 1.25D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.10D-07 NBFU= 657 Berny optimization. local minimum Step number 18 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00593 0.00856 0.01354 0.01450 0.01653 0.02060 0.02138 0.02169 0.02210 0.02225 0.02238 0.02241 0.02260 0.02267 0.02274 0.02276 0.02279 0.02282 0.02288 0.02296 0.02308 0.02314 0.02486 0.02549 0.02606 0.02629 0.02950 0.03913 0.05546 0.05948 0.06659 0.06866 0.06949 0.07831 0.10331 0.11847 0.13891 0.14318 0.15925 0.15956 0.15996 0.15999 0.16000 0.16002 0.16008 0.16015 0.16017 0.19304 0.21668 0.21998 0.22445 0.22944 0.23092 0.23455 0.23573 0.23910 0.24125 0.24540 0.24696 0.24867 0.25005 0.25026 0.25062 0.25982 0.26242 0.28621 0.29910 0.30547 0.31512 0.32251 0.32504 0.32631 0.34605 0.34772 0.34915 0.35149 0.35582 0.35763 0.35795 0.35805 0.35815 0.35855 0.35878 0.36137 0.36196 0.40554 0.42409 0.43233 0.43294 0.43540 0.44342 0.45582 0.47320 0.47419 0.47836 0.48074 0.48144 0.48292 0.48681 0.49304 0.51818 0.53847 0.56169 0.60701 0.62914 0.66037 0.83602 -1.04542601e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.33183 3.34220 3.33357 3.49134 3.34284 2.56710 2.74451 2.54504 2.39678 2.64732 2.49671 2.50073 2.57499 2.88968 2.06305 2.06152 2.84538 2.05865 2.06374 2.64081 2.64455 2.63399 2.04584 2.62993 2.05030 2.65051 2.65012 2.62620 2.04635 2.63020 2.04638 2.03851 2.62936 2.62219 2.04655 2.62383 2.04419 2.63012 2.04544 2.03963 1.78006 2.11204 1.91627 2.25486 2.16353 1.79085 1.79869 1.96015 1.88202 1.89860 1.90049 1.93390 1.88659 1.98278 1.87860 1.80142 1.95438 1.94314 1.89537 2.10873 1.96017 2.21415 2.10721 2.10355 2.07241 2.11193 2.08913 2.08208 2.11372 2.09175 2.07770 2.14317 2.08214 2.05439 2.07433 2.10411 2.10473 2.07265 2.10615 2.10439 1.91892 2.14347 2.22071 2.09116 2.06527 2.12676 2.11886 2.06618 2.09788 2.08135 2.08054 2.12130 2.06839 2.10073 2.11405 2.07796 2.10010 2.10512 2.07674 2.08715 2.11929 2.00004 2.12745 2.15569 1.29601 -0.87824 -2.88069 0.04016 -3.11836 3.13632 -0.00001 -1.06361 3.12565 1.08362 2.07160 -0.02232 -2.06436 -0.00158 3.12682 -3.13736 -0.00896 3.13148 0.00946 -1.38760 1.84581 0.00161 -3.14027 0.00238 -3.12528 -0.00255 3.13934 2.32074 -0.83902 -1.87929 1.24413 0.19349 -2.96627 -1.93999 1.20628 0.19283 -2.94408 2.31848 -0.81844 -3.14039 0.01051 -0.00339 -3.13567 -3.13967 -0.00346 0.00651 -3.14047 -0.00452 -3.13899 3.12781 -0.00667 -0.00162 3.14100 -3.13787 0.00474 0.06009 -3.08226 3.11125 -0.03111 3.09669 -0.06993 0.04226 -3.12435 -3.13305 0.00964 0.00142 -3.13907 3.13608 -0.00662 -0.00653 3.13396 -3.14009 0.00780 0.00226 -3.13305 -0.02440 3.11295 -3.14052 -0.00317 -3.12760 0.01697 0.00765 -3.13097 3.13846 -0.00613 0.00112 3.13972 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00006 -0.00006 -0.00006 -0.00024 -0.00026 0.00009 0.00011 -0.00009 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 0.00003 -0.00005 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00021 0.00003 -0.00014 -0.00006 0.00023 -0.00002 0.00012 0.00010 0.00013 0.00011 0.00013 0.00011 -0.00023 -0.00021 -0.00021 -0.00019 -0.00024 -0.00022 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 3.33184 3.34221 3.33358 3.49135 3.34287 2.56711 2.74452 2.54505 2.39677 2.64730 2.49670 2.50073 2.57499 2.88969 2.06306 2.06152 2.84538 2.05865 2.06375 2.64081 2.64455 2.63399 2.04585 2.62993 2.05030 2.65050 2.65013 2.62620 2.04635 2.63019 2.04638 2.03850 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78005 2.11203 1.91626 2.25489 2.16355 1.79086 1.79870 1.96016 1.88203 1.89859 1.90049 1.93390 1.88660 1.98278 1.87862 1.80144 1.95438 1.94314 1.89535 2.10872 1.96019 2.21413 2.10720 2.10357 2.07241 2.11193 2.08913 2.08208 2.11372 2.09176 2.07770 2.14315 2.08216 2.05439 2.07432 2.10411 2.10473 2.07264 2.10615 2.10439 1.91893 2.14347 2.22070 2.09113 2.06529 2.12676 2.11886 2.06618 2.09787 2.08135 2.08054 2.12130 2.06838 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00004 2.12746 2.15569 1.29596 -0.87830 -2.88075 0.03993 -3.11862 3.13641 0.00009 -1.06370 3.12556 1.08352 2.07149 -0.02243 -2.06447 -0.00156 3.12677 -3.13732 -0.00899 3.13147 0.00947 -1.38758 1.84581 0.00141 -3.14024 0.00224 -3.12535 -0.00232 3.13933 2.32086 -0.83892 -1.87916 1.24424 0.19362 -2.96617 -1.94022 1.20607 0.19263 -2.94428 2.31824 -0.81866 -3.14037 0.01054 -0.00339 -3.13566 -3.13969 -0.00350 0.00651 -3.14049 -0.00451 -3.13898 3.12780 -0.00667 -0.00162 3.14099 -3.13785 0.00476 0.06010 -3.08228 3.11127 -0.03110 3.09671 -0.06990 0.04227 -3.12434 -3.13307 0.00964 0.00140 -3.13908 3.13609 -0.00661 -0.00652 3.13397 -3.14012 0.00778 0.00225 -3.13304 -0.02440 3.11294 -3.14053 -0.00318 -3.12760 0.01697 0.00764 -3.13098 3.13846 -0.00613 0.00112 3.13973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001564 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.505512e-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 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0917 1.0909 1.5057 1.0894 1.0921 1.3975 1.3994 1.3938 1.0826 1.3917 1.085 1.4026 1.4024 1.3897 1.0829 1.3918 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.9897 121.011 109.794 129.1941 123.9613 102.6079 103.0575 112.3081 107.8317 108.782 108.8901 110.8044 108.0939 113.605 107.636 103.214 111.9779 111.3339 108.5966 120.8214 112.3092 126.8612 120.7344 120.5248 118.7403 121.0047 119.6986 119.2945 121.1071 119.8487 119.0434 122.7946 119.2977 117.7076 118.8501 120.5566 120.592 118.7539 120.6734 120.5727 109.9462 122.8115 127.2374 119.8145 118.3312 121.8543 121.4016 118.3833 120.1995 119.2525 119.2061 121.5413 118.51 120.3627 121.1263 119.0583 120.3269 120.6144 118.9883 119.5851 121.4264 114.5941 121.8942 123.5117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 74.2562 -50.3192 -165.0515 2.3013 -178.6687 179.6979 -0.0008 -60.9406 179.0868 62.0866 118.6937 -1.279 -118.2791 -0.0907 179.1534 -179.7576 -0.5135 179.4207 0.5423 -79.5036 105.7571 0.0925 -179.9244 0.1366 -179.0655 -0.1461 179.8711 132.9688 -48.0723 -107.6753 71.2836 11.0862 -169.9549 -111.1534 69.1145 11.0485 -168.6835 132.8391 -46.893 -179.9308 0.6024 -0.194 -179.6609 -179.8898 -0.1982 0.3729 -179.9355 -0.2587 -179.8511 179.2102 -0.3821 -0.0927 179.9658 -179.7868 0.2717 3.443 -176.6004 178.2613 -1.7822 177.4272 -4.0065 2.4215 -179.0122 -179.5108 0.5525 0.0814 -179.8553 179.6842 -0.379 -0.3742 179.5625 -179.9136 0.4466 0.1292 -179.5105 -1.3979 178.3589 -179.9385 -0.1817 -179.1984 0.972 0.4384 -179.3911 179.8204 -0.3511 0.0643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522599233 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 9.352007 0.000000 5.368198 9.488003 0.000000 4.598381 6.938141 8.455220 0.000000 3.947368 7.911879 5.951068 3.894245 0.000000 3.020653 6.466082 5.901301 2.621486 2.946152 0.000000 5.035590 7.025828 6.171870 4.243325 1.333819 3.343611 0.000000 4.992821 8.698623 4.905042 6.004468 2.165351 4.525453 2.239358 0.000000 3.511615 8.010300 6.816541 2.705121 1.434980 2.495675 2.406124 3.566326 0.000000 5.080264 6.011354 8.587171 1.816317 5.137738 2.838950 5.314370 7.055000 4.162006 0.000000 3.329539 6.957667 6.768365 1.748743 2.449110 1.259178 2.994599 4.444527 1.516025 2.764146 0.000000 5.861319 4.511845 8.421160 2.774237 5.345454 3.109263 5.163220 7.024698 4.708861 1.499542 3.316286 0.000000 5.813645 3.986396 7.627241 3.826089 5.633185 3.141903 5.396010 7.003860 5.247303 2.512531 3.820870 1.390072 0.000000 7.009421 3.984981 9.338830 3.310449 5.800423 4.131937 5.372871 7.447571 5.247553 2.512424 4.082264 1.391990 2.392478 0.000000 2.705950 6.892467 4.518401 3.957951 2.877308 1.385913 3.298526 3.816391 3.004584 4.170219 2.356896 4.251296 3.921587 5.247576 0.000000 6.910592 2.699848 7.851907 4.976020 6.316681 4.172249 5.814949 7.406395 6.176339 3.793095 4.876441 2.418087 1.387176 2.773156 4.698008 0.000000 7.947331 2.700373 9.532090 4.584961 6.462336 4.963099 5.787964 7.825404 6.171835 3.791738 5.081458 2.418401 2.773801 1.385174 5.855331 2.412026 0.000000 3.929084 8.843636 5.199376 5.101528 1.336530 3.779756 2.188208 1.308551 2.504843 6.270732 3.536620 6.492271 6.606519 7.038276 3.243490 7.241213 7.635175 0.000000 1.731044 8.224264 3.976114 4.785508 3.375657 2.442513 4.144236 3.999895 3.485647 5.099060 3.183481 5.435670 5.104870 6.521847 1.395643 5.949951 7.208218 3.279947 0.000000 3.987793 6.181501 3.982709 4.865156 3.366099 2.399591 3.282715 3.700217 3.917472 4.909919 3.354274 4.559546 3.954579 5.379014 1.395114 4.317136 5.656765 3.615916 2.387662 0.000000 7.890507 1.733393 8.825960 5.272173 6.689162 4.965853 5.988275 7.796395 6.576030 4.277963 5.407221 2.778459 2.389700 2.389369 5.603690 1.384668 1.386728 7.718841 6.943260 5.169403 0.000000 2.687112 8.860034 2.692140 6.141228 4.175624 3.708347 4.824001 4.080322 4.618248 6.401030 4.491708 6.593685 6.075497 7.654326 2.429964 6.730384 8.190969 3.678796 1.385366 2.773613 7.762304 0.000000 4.494898 6.986147 2.701392 6.197254 4.152756 3.673687 4.084763 3.766536 4.943207 6.247312 4.606807 5.883424 5.138244 6.694510 2.421778 5.328744 6.849169 3.967775 2.763918 1.381439 6.209906 2.409217 0.000000 3.971259 8.299814 1.730168 6.730090 4.496385 4.171434 4.781432 3.952282 5.227019 6.879677 5.057468 6.770779 6.078112 7.715230 2.788239 6.453435 8.022093 3.988425 2.383529 2.388631 7.432679 1.383105 1.386042 0.000000 5.509404 7.580643 5.543187 5.504356 2.060064 4.235520 1.307880 1.348790 3.438064 6.486898 4.111849 6.248679 6.278676 6.480955 3.778205 6.542339 6.732942 2.075077 4.407565 3.448734 6.753920 4.715275 3.807699 4.429370 0.000000 2.918299 8.962195 6.826050 3.230812 2.062138 2.966834 3.290509 3.889983 1.090795 4.658301 2.139421 5.429954 5.930553 6.108030 3.310870 6.963976 7.112445 2.631717 3.352250 4.422373 7.483493 4.453945 5.302359 5.305271 4.109469 0.000000 4.492049 8.213582 7.832101 2.657750 2.067721 3.328358 2.712728 4.132587 1.090730 4.361909 2.156163 4.927297 5.693378 5.219159 4.017441 6.589091 6.175740 3.187587 4.574669 4.827419 6.788634 5.700523 5.894867 6.263287 3.837141 1.752697 0.000000 4.420228 6.497030 8.081784 2.399562 5.278873 2.625535 5.625733 7.100895 4.318603 1.089320 2.867403 2.157043 2.624961 3.420424 3.817498 4.009069 4.572812 6.257561 4.548647 4.686885 4.792032 5.824373 5.932947 6.407101 6.701612 4.623126 4.735897 0.000000 5.889806 6.479384 9.651246 2.334711 6.043940 3.895403 6.235143 8.036949 4.954285 1.091756 3.676816 2.148840 3.264476 2.790966 5.236232 4.450046 4.112180 7.208892 6.093843 6.001173 4.775589 7.414653 7.335708 7.946324 7.453322 5.384348 4.990591 1.758453 0.000000 5.152407 4.832579 7.035134 4.047948 5.656155 2.880509 5.617616 6.958974 5.255536 2.719600 3.798093 2.145570 1.081787 3.377276 3.487281 2.132836 3.855535 6.487501 4.485408 3.658009 3.366172 5.410514 4.743212 5.509405 6.421804 5.777189 5.865160 2.376748 3.531251 0.000000 7.350598 4.830526 10.075277 3.135345 5.955644 4.606191 5.582569 7.743958 5.260737 2.722271 4.261444 2.150536 3.379688 1.083464 5.827212 3.856546 2.130193 7.259055 7.045854 6.099993 3.366452 8.253049 7.449391 8.414872 6.776312 6.103511 5.019067 3.777474 2.710917 4.280946 0.000000 7.164988 2.851829 7.471254 5.855691 6.818320 4.656312 6.316969 7.666131 6.813838 4.656526 5.540601 3.395601 2.144888 3.854775 4.907234 1.081626 3.394004 7.596705 6.062181 4.332816 2.149161 6.651528 5.112825 6.229970 6.875867 7.549442 7.339776 4.681493 5.351020 2.454423 4.938172 0.000000 8.875254 2.850790 10.383023 5.259384 7.059945 5.878295 6.275857 8.376860 6.809447 4.655556 5.861519 3.396626 3.855321 2.143953 6.769881 3.393196 1.081525 8.257328 8.138195 6.523997 2.150328 9.112710 7.687707 8.901297 7.198758 7.794510 6.672958 5.525428 4.847032 4.937060 2.451244 4.289640 0.000000 3.471588 9.720679 5.213196 5.456164 2.127584 4.155059 3.214364 2.138867 2.842477 6.647917 3.913481 7.061422 7.179791 7.730546 3.573984 7.935040 8.435616 1.078919 3.187586 4.184432 8.518869 3.502077 4.421984 4.106367 3.133835 2.525868 3.570962 6.505389 7.547642 6.933114 7.926572 8.267352 9.109220 0.000000 4.841582 5.159290 4.838212 4.727312 3.630654 2.606405 3.184875 4.099214 4.150090 4.651975 3.455802 4.006880 3.382754 4.636463 2.136642 3.513206 4.737429 4.140424 3.367196 1.081654 4.214655 3.855206 2.137015 3.370771 3.481558 4.863675 4.893029 4.626048 5.719779 3.357404 5.412615 3.596185 5.560380 4.878452 0.000000 2.822463 9.917531 2.845230 6.877097 4.896401 4.582718 5.684250 4.689680 5.272272 7.186444 5.270816 7.512087 7.023277 8.617489 3.405631 7.734694 9.213942 4.229033 2.143847 3.854788 8.801148 1.081195 3.392295 2.149225 5.518410 4.907013 6.341200 6.533031 8.151729 6.292074 9.179492 7.636405 10.146270 3.793114 4.936362 0.000000 5.576051 6.746276 2.857229 6.968550 4.863465 4.534732 4.539081 4.197049 5.775219 6.943838 5.447071 6.378413 5.535026 7.055297 3.396577 5.454517 7.000023 4.672194 3.845058 2.136549 6.234408 3.390934 1.081158 2.150474 4.085533 6.232104 6.652357 6.706861 8.026044 5.248307 7.863728 5.108745 7.769227 5.232098 2.458613 4.289407 0.000000 6.485754 7.339411 5.829827 6.258581 3.100216 5.002672 2.088901 2.139643 4.422661 7.119764 4.964996 6.678799 6.626432 6.764372 4.526758 6.669394 6.802329 3.115722 5.249716 3.905588 6.748164 5.430075 4.114619 4.899981 1.078674 5.161079 4.730634 7.397731 8.081523 6.862172 7.103181 6.939448 7.168276 4.145707 3.738255 6.263737 4.109622 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2217707 0.1131301 0.0962775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.552699 0.000000 5.425252 9.868023 0.000000 4.677378 7.001998 8.511072 0.000000 4.269479 7.943008 5.983209 3.879999 0.000000 3.059380 6.629478 5.957864 2.652718 3.014271 0.000000 5.409820 7.043088 6.442516 4.157552 1.358453 3.486002 0.000000 5.505814 8.616614 5.080433 5.999095 2.186548 4.641113 2.258504 0.000000 3.630896 8.130667 6.736006 2.742474 1.452335 2.504758 2.446954 3.604354 0.000000 5.143772 6.058629 8.736101 1.847540 5.167045 2.893664 5.290172 7.094202 4.224922 0.000000 3.412120 7.076907 6.784068 1.768954 2.476606 1.268320 3.037154 4.501812 1.529151 2.810773 0.000000 5.975573 4.552928 8.643003 2.812195 5.377608 3.219604 5.151498 7.032408 4.797264 1.505709 3.397501 0.000000 5.869997 4.025382 7.806612 3.812666 5.567099 3.158100 5.321020 6.916293 5.229065 2.524035 3.806595 1.397457 0.000000 7.199384 4.023741 9.649078 3.406452 5.921786 4.329168 5.432229 7.509787 5.447782 2.523105 4.258706 1.399435 2.406660 0.000000 2.744987 7.119117 4.558466 3.991646 2.953147 1.400903 3.531938 3.984632 2.968876 4.250619 2.357184 4.395889 3.985676 5.483370 0.000000 7.001976 2.731568 8.088375 4.975767 6.252987 4.224795 5.747416 7.285029 6.178747 3.810205 4.889589 2.429484 1.393845 2.788534 4.802781 0.000000 8.155582 2.732679 9.890313 4.666760 6.570022 5.164235 5.848011 7.852030 6.363238 3.808680 5.249494 2.430564 2.790609 1.391696 6.110852 2.427392 0.000000 4.364871 8.812690 5.147070 5.131078 1.346780 3.844805 2.213214 1.323330 2.528883 6.335166 3.581273 6.529872 6.532221 7.149801 3.292253 7.143637 7.713727 0.000000 1.763131 8.456865 4.012787 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3.411183 2.156415 3.871409 4.956387 1.082880 3.407432 7.430215 6.132768 4.413423 2.153071 6.768140 5.245480 6.370440 6.730388 7.452822 7.352087 4.714437 5.418477 2.474128 4.956346 0.000000 9.120779 2.871495 10.785685 5.368931 7.220073 6.113018 6.380970 8.441143 7.059629 4.677838 6.071302 3.413027 3.873497 2.155720 7.063018 3.406978 1.082898 8.383028 8.422968 6.869064 2.154791 9.434107 8.058457 9.254626 7.247032 8.049633 7.010678 5.543231 4.835201 4.956074 2.470917 4.299430 0.000000 3.874889 9.674488 4.923715 5.530294 2.133534 4.163369 3.239091 2.154645 2.857537 6.740154 3.947468 7.111683 7.099084 7.859578 3.493694 7.822803 8.521312 1.078731 3.260584 3.902341 8.487315 3.460065 4.061206 3.840808 3.161585 2.524706 3.574898 6.602440 7.643957 6.773993 8.140643 8.074125 9.245585 0.000000 4.884791 5.453542 4.880685 4.734317 3.490517 2.617673 3.211307 3.912975 4.046545 4.741120 3.418636 4.175791 3.471150 4.916251 2.140910 3.661548 5.060813 3.894546 3.378947 1.082989 4.480548 3.872810 2.147117 3.381901 3.460244 4.641639 4.880877 4.681092 5.818611 3.304111 5.708297 3.664466 5.922624 4.547516 0.000000 2.843035 10.193849 2.869701 6.925764 5.077958 4.609580 6.035892 5.143447 5.251159 7.284136 5.292623 7.670923 7.132911 8.856473 3.418811 7.887877 9.485270 4.470974 2.151220 3.871573 9.029598 1.081738 3.407942 2.156574 6.007737 4.696948 6.294237 6.606219 8.230175 6.311807 9.436802 7.756160 10.457679 3.864456 4.954504 0.000000 5.623912 7.123159 2.877745 6.991404 4.750000 4.565897 4.658528 4.039010 5.653066 7.066426 5.424783 6.579318 5.683164 7.357516 3.412140 5.669847 7.358134 4.396807 3.860969 2.147971 6.555470 3.404638 1.082399 2.154778 4.195174 5.933962 6.602993 6.806562 8.156341 5.283606 8.180633 5.273757 8.173955 4.786911 2.478899 4.302026 0.000000 6.985424 7.259110 6.357761 6.170662 3.132756 5.183167 2.101756 2.155384 4.473221 7.089653 5.026622 6.637333 6.538772 6.753642 4.847606 6.562563 6.775336 3.144547 5.709053 4.172510 6.670159 5.961439 4.479380 5.388260 1.079326 5.198088 4.775397 7.423884 8.009834 6.753790 7.127715 6.801766 7.166072 4.174806 3.820477 6.842133 4.396069 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177311 0.1065176 0.0937048 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 673 675 675 675 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 2706.6560026407 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 -0.0481218594 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 2747.0140844444 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 -0.0525704752 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 2755.1354191023 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 -0.0517141922 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 2716.5996203361 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 -0.0500203703 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.9193319823 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 -0.0506022005 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 2731.8212512094 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 -0.0507810936 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.9484751618 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 -0.0510235679 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 2736.2250758762 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 -0.0512291357 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.1286335929 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 -0.0511321979 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2732.7703400495 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 -0.0510242925 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.7230900037 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 -0.0509233627 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2728.5342366384 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 -0.0508075595 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.4814112229 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 -0.0509133055 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.2690510756 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 -0.0508995316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.6188043186 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 -0.0508692315 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.6497069373 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 -0.0508676212 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5052808013 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 -0.0508611953 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19998893654 -2653.40900681650 -0.209017879960 -2653.74301398497 -0.334007168478 -2653.77797348865 -0.034959503674 -2653.80297685671 -0.025003368064 -2653.80355136597 -0.000574509254 -2653.80368302792 -0.000131661956 -2653.80369227800 -0.000009250082 -2653.80369330552 -0.000001027514 -2653.80369351007 -0.000000204550 -2653.80369352072 -0.000000010654 -2653.80369352283 -0.000000002105 -2653.80369352270 0.000000000131 -2653.80369352312 -0.000000000427 -2653.80369352323 -0.000000000105 -2653.80369352 15 2.647014847858e+03 -1.180242672207e+04 3.731348435563e+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. 4.84100097e-01 -2.07011315e+00 -6.92345321e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002593869 0.011284364 -0.009614914 -0.005657383 -0.011645765 0.008148771 0.011092725 -0.010470565 0.000072786 -0.002634928 0.012275349 0.002045422 0.002005774 0.008489341 -0.007939416 -0.005194148 -0.005517089 -0.004067572 -0.016597268 -0.001611896 0.008538333 0.011621207 -0.008625074 0.005294013 -0.000112102 0.008325020 -0.002804333 -0.004050613 -0.001317654 -0.006337730 0.001396068 0.004888629 0.001805630 -0.000645431 0.000816609 -0.002057767 0.002418312 -0.001657420 -0.004065678 -0.001823415 0.004035310 0.001727568 0.000426972 -0.002079122 0.000861836 0.001593126 -0.004347320 -0.002271638 -0.002822271 0.001903125 0.003784226 0.011100529 0.008287492 -0.010596322 0.000603283 -0.005442425 0.002171488 -0.004011293 -0.002915665 0.002574154 0.002912004 0.005852645 -0.003899543 0.004185454 0.000652243 -0.003063301 -0.001810342 -0.003784672 0.003222283 -0.005442372 0.005177037 -0.000166751 -0.000881384 -0.011386104 0.014600449 0.000801914 -0.000721767 -0.000864739 -0.000794670 0.000054602 0.001217672 0.001027280 -0.000453698 0.000212951 -0.000697245 0.000965101 0.000504410 0.000856785 0.000290325 -0.000739352 0.000032139 0.001043786 0.000021849 -0.000036866 -0.001213299 0.000253752 -0.000728808 -0.000358784 0.001014214 -0.000613548 0.000019521 -0.000623238 -0.000822831 0.000602248 0.000482115 0.000479054 0.000148435 -0.000351147 0.000532590 -0.001050212 0.000562261 -0.000302163 -0.000512650 0.000347256 0.016597268 0.004984747 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80871935118 -2653.80874435593 -0.000025004747 -2653.80874433327 0.000000022658 -2653.80874460616 -0.000000272893 -2653.80874461529 -0.000000009125 -2653.80874461876 -0.000000003470 -2653.80874461868 0.000000000080 -2653.80874461869 -0.000000000008 -2653.80874461889 -0.000000000207 -2653.80874461895 -0.000000000056 -2653.80874462 10 2.646223507770e+03 -1.171992736287e+04 3.690448631335e+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) PT116709.500S Sat Jul 24 21:25:05 2021 3.18119255e-01 -2.02425863e+00 -6.30933944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087446 4.842E-9 5.015E-6 -5.5018297,7.9935677,-2.491738,-0.0394811,-0.7441064,-0.614092 C01 [X(C17H13Cl3N4S1)] -0.4730822 1.8216362 -1.027003 -0.000002268 0.000001060 0.000003963 -0.000003280 0.000000566 -0.000003559 -0.000000141 -0.000002365 0.000001531 -0.000004645 -0.000000044 0.000003222 0.000001825 0.000000718 -0.000002758 0.000011127 -0.000001837 0.000001590 -0.000000785 -0.000017076 -0.000010239 -0.000010684 -0.000022182 -0.000009547 0.000003733 -0.000000578 0.000003789 0.000002658 0.000003953 -0.000006283 -0.000000877 0.000002059 -0.000003758 0.000002091 0.000003202 0.000000276 0.000000127 0.000002048 -0.000003077 -0.000000272 0.000001492 -0.000002567 -0.000005475 0.000004842 0.000001938 -0.000001201 0.000000227 -0.000001715 -0.000001493 0.000000757 -0.000002344 0.000001358 0.000005558 0.000009257 0.000002764 0.000000096 0.000001716 -0.000000818 0.000000459 0.000002731 0.000000098 0.000003545 -0.000004524 0.000000661 0.000000943 -0.000000537 0.000001516 -0.000003221 -0.000000013 -0.000002319 -0.000003400 0.000005176 0.000007163 0.000019679 0.000022460 0.000002785 0.000000820 -0.000000841 0.000000308 -0.000002379 0.000002785 0.000000418 0.000002176 -0.000001229 0.000001568 0.000000999 -0.000003284 0.000000842 0.000001832 -0.000002472 0.000001049 0.000001691 -0.000001245 -0.000000842 0.000001624 -0.000003027 -0.000001212 0.000002106 -0.000003539 -0.000000208 -0.000002785 0.000003319 -0.000000829 -0.000001206 -0.000000834 0.000001530 -0.000001446 0.000002717 -0.000002854 -0.000000186 0.000000652 -0.000003416 -0.000003750 0.000000272 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-CIBELES02 PAULAPLA Optimization imibenconazole_trans CONF6 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_trans CONF6 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_trans/octanol/CONF6/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 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0917 1.0909 1.5057 1.0894 1.0921 1.3975 1.3994 1.3938 1.0826 1.3917 1.085 1.4026 1.4024 1.3897 1.0829 1.3918 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.9897 121.011 109.794 129.1941 123.9613 102.6079 103.0575 112.3081 107.8317 108.782 108.8901 110.8044 108.0939 113.605 107.636 103.214 111.9779 111.3339 108.5966 120.8214 112.3092 126.8612 120.7344 120.5248 118.7403 121.0047 119.6986 119.2945 121.1071 119.8487 119.0434 122.7946 119.2977 117.7076 118.8501 120.5566 120.592 118.7539 120.6734 120.5727 109.9462 122.8115 127.2374 119.8145 118.3312 121.8543 121.4016 118.3833 120.1995 119.2525 119.2061 121.5413 118.51 120.3627 121.1263 119.0583 120.3269 120.6144 118.9883 119.5851 121.4264 114.5941 121.8942 123.5117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 74.2562 -50.3192 -165.0515 2.3013 -178.6687 179.6979 -0.0008 -60.9406 179.0868 62.0866 118.6937 -1.279 -118.2791 -0.0907 179.1534 -179.7576 -0.5135 179.4207 0.5423 -79.5036 105.7571 0.0925 -179.9244 0.1366 -179.0655 -0.1461 179.8711 132.9688 -48.0723 -107.6753 71.2836 11.0862 -169.9549 -111.1534 69.1145 11.0485 -168.6835 132.8391 -46.893 -179.9308 0.6024 -0.194 -179.6609 -179.8898 -0.1982 0.3729 -179.9355 -0.2587 -179.8511 179.2102 -0.3821 -0.0927 179.9658 -179.7868 0.2717 3.443 -176.6004 178.2613 -1.7822 177.4272 -4.0065 2.4215 -179.0122 -179.5108 0.5525 0.0814 -179.8553 179.6842 -0.379 -0.3742 179.5625 -179.9136 0.4466 0.1292 -179.5105 -1.3979 178.3589 -179.9385 -0.1817 -179.1984 0.972 0.4384 -179.3911 179.8204 -0.3511 0.0643 179.8928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00328 0.00453 0.00664 0.00842 0.00980 0.01469 0.01611 0.01701 0.01714 0.01745 0.01778 0.01919 0.02044 0.02209 0.02297 0.02388 0.02460 0.02523 0.02566 0.02642 0.02686 0.02722 0.02893 0.02919 0.02926 0.03084 0.03658 0.04097 0.04886 0.05022 0.05663 0.05838 0.07026 0.07303 0.08675 0.09105 0.09128 0.10887 0.11222 0.11236 0.11525 0.11625 0.11679 0.11857 0.12184 0.12553 0.12747 0.13607 0.14259 0.15149 0.15302 0.15510 0.16454 0.17260 0.17835 0.18170 0.18406 0.19139 0.19384 0.19436 0.19980 0.20117 0.20722 0.21200 0.23322 0.23552 0.24765 0.24915 0.25103 0.25286 0.25484 0.27424 0.29304 0.31569 0.32645 0.33389 0.33732 0.33991 0.34526 0.34899 0.35536 0.35847 0.35962 0.36079 0.36153 0.36201 0.36363 0.36903 0.37091 0.37209 0.37399 0.40306 0.41110 0.41808 0.42301 0.44432 0.44706 0.45708 0.46263 0.46322 0.46578 0.48084 0.49901 0.50436 0.50987 0.55684 0.57517 0.81713 Angle between quadratic step and forces= 70.48 degrees. 1 2 0.00040675 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.33183 3.34220 3.33357 3.49134 3.34284 2.56710 2.74451 2.54504 2.39678 2.64732 2.49671 2.50073 2.57499 2.88968 2.06305 2.06152 2.84538 2.05865 2.06374 2.64081 2.64455 2.63399 2.04584 2.62993 2.05030 2.65051 2.65012 2.62620 2.04635 2.63020 2.04638 2.03851 2.62936 2.62219 2.04655 2.62383 2.04419 2.63012 2.04544 2.03963 1.78006 2.11204 1.91627 2.25486 2.16353 1.79085 1.79869 1.96015 1.88202 1.89860 1.90049 1.93390 1.88659 1.98278 1.87860 1.80142 1.95438 1.94314 1.89537 2.10873 1.96017 2.21415 2.10721 2.10355 2.07241 2.11193 2.08913 2.08208 2.11372 2.09175 2.07770 2.14317 2.08214 2.05439 2.07433 2.10411 2.10473 2.07265 2.10615 2.10439 1.91892 2.14347 2.22071 2.09116 2.06527 2.12676 2.11886 2.06618 2.09788 2.08135 2.08054 2.12130 2.06839 2.10073 2.11405 2.07796 2.10010 2.10512 2.07674 2.08715 2.11929 2.00004 2.12745 2.15569 1.29601 -0.87824 -2.88069 0.04016 -3.11836 3.13632 -0.00001 -1.06361 3.12565 1.08362 2.07160 -0.02232 -2.06436 -0.00158 3.12682 -3.13736 -0.00896 3.13148 0.00946 -1.38760 1.84581 0.00161 -3.14027 0.00238 -3.12528 -0.00255 3.13934 2.32074 -0.83902 -1.87929 1.24413 0.19349 -2.96627 -1.93999 1.20628 0.19283 -2.94408 2.31848 -0.81844 -3.14039 0.01051 -0.00339 -3.13567 -3.13967 -0.00346 0.00651 -3.14047 -0.00452 -3.13899 3.12781 -0.00667 -0.00162 3.14100 -3.13787 0.00474 0.06009 -3.08226 3.11125 -0.03111 3.09669 -0.06993 0.04226 -3.12435 -3.13305 0.00964 0.00142 -3.13907 3.13608 -0.00662 -0.00653 3.13396 -3.14009 0.00780 0.00226 -3.13305 -0.02440 3.11295 -3.14052 -0.00317 -3.12760 0.01697 0.00765 -3.13097 3.13846 -0.00613 0.00112 3.13972 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 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0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00013 -0.00013 -0.00013 -0.00019 -0.00018 0.00014 0.00008 -0.00021 -0.00022 -0.00023 -0.00014 -0.00014 -0.00016 0.00004 -0.00004 -0.00003 -0.00011 -0.00003 -0.00004 -0.00001 -0.00000 -0.00017 0.00003 -0.00013 -0.00005 0.00019 -0.00001 0.00019 0.00020 0.00021 0.00023 0.00021 0.00023 -0.00029 -0.00029 -0.00029 -0.00029 -0.00031 -0.00031 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00013 -0.00013 -0.00013 -0.00019 -0.00018 0.00014 0.00008 -0.00021 -0.00022 -0.00023 -0.00014 -0.00014 -0.00016 0.00004 -0.00004 -0.00003 -0.00011 -0.00003 -0.00004 -0.00001 -0.00000 -0.00017 0.00003 -0.00013 -0.00005 0.00019 -0.00001 0.00019 0.00020 0.00021 0.00023 0.00021 0.00023 -0.00029 -0.00029 -0.00029 -0.00029 -0.00031 -0.00031 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 3.33184 3.34221 3.33358 3.49135 3.34286 2.56711 2.74452 2.54505 2.39677 2.64729 2.49670 2.50073 2.57498 2.88969 2.06306 2.06152 2.84539 2.05865 2.06375 2.64081 2.64455 2.63399 2.04585 2.62993 2.05030 2.65051 2.65012 2.62619 2.04635 2.63019 2.04638 2.03850 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78004 2.11202 1.91625 2.25490 2.16357 1.79086 1.79870 1.96016 1.88204 1.89858 1.90048 1.93389 1.88661 1.98277 1.87862 1.80144 1.95437 1.94315 1.89535 2.10872 1.96020 2.21412 2.10720 2.10357 2.07241 2.11193 2.08913 2.08208 2.11372 2.09176 2.07770 2.14314 2.08217 2.05439 2.07432 2.10411 2.10473 2.07264 2.10615 2.10439 1.91893 2.14347 2.22070 2.09112 2.06530 2.12676 2.11885 2.06619 2.09787 2.08135 2.08054 2.12130 2.06838 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00004 2.12746 2.15569 1.29588 -0.87836 -2.88082 0.03997 -3.11854 3.13646 0.00006 -1.06382 3.12544 1.08339 2.07146 -0.02247 -2.06452 -0.00154 3.12677 -3.13739 -0.00907 3.13145 0.00942 -1.38761 1.84581 0.00144 -3.14024 0.00225 -3.12533 -0.00236 3.13933 2.32093 -0.83882 -1.87907 1.24436 0.19370 -2.96605 -1.94029 1.20598 0.19255 -2.94437 2.31817 -0.81875 -3.14039 0.01052 -0.00339 -3.13566 -3.13967 -0.00349 0.00651 -3.14050 -0.00451 -3.13898 3.12780 -0.00667 -0.00162 3.14099 -3.13784 0.00477 0.06009 -3.08226 3.11124 -0.03111 3.09669 -0.06991 0.04227 -3.12433 -3.13306 0.00964 0.00141 -3.13908 3.13608 -0.00662 -0.00652 3.13396 -3.14009 0.00780 0.00225 -3.13305 -0.02440 3.11294 -3.14053 -0.00319 -3.12760 0.01698 0.00765 -3.13096 3.13845 -0.00614 0.00113 3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001767 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.171038e-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 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0917 1.0909 1.5057 1.0894 1.0921 1.3975 1.3994 1.3938 1.0826 1.3917 1.085 1.4026 1.4024 1.3897 1.0829 1.3918 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.9897 121.011 109.794 129.1941 123.9613 102.6079 103.0575 112.3081 107.8317 108.782 108.8901 110.8044 108.0939 113.605 107.636 103.214 111.9779 111.3339 108.5966 120.8214 112.3092 126.8612 120.7344 120.5248 118.7403 121.0047 119.6986 119.2945 121.1071 119.8487 119.0434 122.7946 119.2977 117.7076 118.8501 120.5566 120.592 118.7539 120.6734 120.5727 109.9462 122.8115 127.2374 119.8145 118.3312 121.8543 121.4016 118.3833 120.1995 119.2525 119.2061 121.5413 118.51 120.3627 121.1263 119.0583 120.3269 120.6144 118.9883 119.5851 121.4264 114.5941 121.8942 123.5117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 74.2562 -50.3192 -165.0515 2.3013 -178.6687 179.6979 -0.0008 -60.9406 179.0868 62.0866 118.6937 -1.279 -118.2791 -0.0907 179.1534 -179.7576 -0.5135 179.4207 0.5423 -79.5036 105.7571 0.0925 -179.9244 0.1366 -179.0655 -0.1461 179.8711 132.9688 -48.0723 -107.6753 71.2836 11.0862 -169.9549 -111.1534 69.1145 11.0485 -168.6835 132.8391 -46.893 -179.9308 0.6024 -0.194 -179.6609 -179.8898 -0.1982 0.3729 -179.9355 -0.2587 -179.8511 179.2102 -0.3821 -0.0927 179.9658 -179.7868 0.2717 3.443 -176.6004 178.2613 -1.7822 177.4272 -4.0065 2.4215 -179.0122 -179.5108 0.5525 0.0814 -179.8553 179.6842 -0.379 -0.3742 179.5625 -179.9136 0.4466 0.1292 -179.5105 -1.3979 178.3589 -179.9385 -0.1817 -179.1984 0.972 0.4384 -179.3911 179.8204 -0.3511 0.0643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5052808013 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 -0.0508611953 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.552699 0.000000 5.425252 9.868023 0.000000 4.677378 7.001998 8.511072 0.000000 4.269479 7.943008 5.983209 3.879999 0.000000 3.059380 6.629478 5.957864 2.652718 3.014271 0.000000 5.409820 7.043088 6.442516 4.157552 1.358453 3.486002 0.000000 5.505814 8.616614 5.080433 5.999095 2.186548 4.641113 2.258504 0.000000 3.630896 8.130667 6.736006 2.742474 1.452335 2.504758 2.446954 3.604354 0.000000 5.143772 6.058629 8.736101 1.847540 5.167045 2.893664 5.290172 7.094202 4.224922 0.000000 3.412120 7.076907 6.784068 1.768954 2.476606 1.268320 3.037154 4.501812 1.529151 2.810773 0.000000 5.975573 4.552928 8.643003 2.812195 5.377608 3.219604 5.151498 7.032408 4.797264 1.505709 3.397501 0.000000 5.869997 4.025382 7.806612 3.812666 5.567099 3.158100 5.321020 6.916293 5.229065 2.524035 3.806595 1.397457 0.000000 7.199384 4.023741 9.649078 3.406452 5.921786 4.329168 5.432229 7.509787 5.447782 2.523105 4.258706 1.399435 2.406660 0.000000 2.744987 7.119117 4.558466 3.991646 2.953147 1.400903 3.531938 3.984632 2.968876 4.250619 2.357184 4.395889 3.985676 5.483370 0.000000 7.001976 2.731568 8.088375 4.975767 6.252987 4.224795 5.747416 7.285029 6.178747 3.810205 4.889589 2.429484 1.393845 2.788534 4.802781 0.000000 8.155582 2.732679 9.890313 4.666760 6.570022 5.164235 5.848011 7.852030 6.363238 3.808680 5.249494 2.430564 2.790609 1.391696 6.110852 2.427392 0.000000 4.364871 8.812690 5.147070 5.131078 1.346780 3.844805 2.213214 1.323330 2.528883 6.335166 3.581273 6.529872 6.532221 7.149801 3.292253 7.143637 7.713727 0.000000 1.763131 8.456865 4.012787 4.831473 3.557042 2.461355 4.463784 4.361872 3.481975 5.180064 3.205723 5.575539 5.179527 6.745330 1.402588 6.063993 7.454529 3.499558 0.000000 4.033713 6.464088 4.021215 4.887727 3.313295 2.419083 3.439898 3.677678 3.830416 5.006250 3.334211 4.729748 4.049886 5.649369 1.402385 4.463801 5.962170 3.467367 2.400638 0.000000 8.048985 1.768615 9.149307 5.305612 6.704718 5.099655 5.981758 7.731251 6.670239 4.290036 5.497201 2.784330 2.396554 2.395336 5.797633 1.389723 1.391840 7.694565 7.136407 5.418465 0.000000 2.715336 9.141288 2.722824 6.184550 4.314374 3.734591 5.149726 4.448024 4.577137 6.501023 4.504198 6.758307 6.185989 7.903029 2.441957 6.886107 8.472258 3.836415 1.391398 2.789860 7.998103 0.000000 4.541541 7.315830 2.733740 6.221664 4.098552 3.699657 4.268091 3.754708 4.837901 6.358399 4.588361 6.069147 5.265679 6.977214 2.433091 5.513895 7.176904 3.790267 2.778585 1.387601 6.493451 2.424902 0.000000 4.005150 8.619243 1.764051 6.757605 4.524480 4.193855 5.041778 4.139528 5.134830 6.986972 5.045984 6.949663 6.205682 7.984113 2.794511 6.634880 8.332949 3.949415 2.389160 2.395531 7.702171 1.388470 1.391800 0.000000 5.989924 7.524835 5.904189 5.445437 2.091528 4.394110 1.321200 1.362625 3.486836 6.483140 4.172104 6.232242 6.194498 6.513388 4.045961 6.440010 6.746570 2.103032 4.816877 3.609814 6.698106 5.157148 4.023569 4.781596 0.000000 2.941762 9.051449 6.537704 3.360827 2.066926 2.900305 3.322373 3.911067 1.091720 4.773228 2.147350 5.536370 5.901965 6.326894 3.125911 6.939933 7.304599 2.637847 3.172966 4.184535 7.558858 4.215616 5.017299 5.012788 4.144898 0.000000 4.533024 8.421937 7.773620 2.672277 2.078363 3.358043 2.750216 4.157081 1.090910 4.418560 2.171032 5.047370 5.718996 5.475170 4.014176 6.654684 6.441147 3.197641 4.559442 4.809799 6.956903 5.656056 5.849544 6.199982 3.876919 1.766836 0.000000 4.438643 6.546749 8.213584 2.412414 5.311791 2.627185 5.630377 7.176343 4.345900 1.089390 2.873196 2.163722 2.643048 3.427600 3.857523 4.031816 4.588256 6.337183 4.594392 4.749956 4.806536 5.897761 6.018863 6.491627 6.741421 4.687909 4.741321 0.000000 5.919207 6.536085 9.795851 2.351274 6.055261 3.938138 6.176670 8.057281 5.003522 1.092086 3.708616 2.157836 3.314964 2.764771 5.305330 4.500043 4.107733 7.263627 6.155949 6.097718 4.795948 7.499040 7.447613 8.046893 7.416898 5.508437 5.022484 1.771504 0.000000 5.117928 4.874221 7.121653 3.990982 5.513376 2.768914 5.490758 6.823373 5.137828 2.726412 3.687014 2.150359 1.082614 3.390103 3.422047 2.142793 3.873190 6.344017 4.452468 3.619796 3.376534 5.421446 4.754961 5.533466 6.300248 5.639465 5.784493 2.397777 3.597837 0.000000 7.564937 4.872719 10.399637 3.276433 6.143746 4.831754 5.688782 7.869487 5.534515 2.727537 4.488480 2.155684 3.392992 1.084970 6.087120 3.873480 2.140106 7.443717 7.292397 6.389447 3.376540 8.520452 7.748698 8.700086 6.856653 6.414222 5.353955 3.775484 2.642874 4.291426 0.000000 7.223466 2.870830 7.674237 5.837769 6.698781 4.660284 6.212727 7.482120 6.759602 4.679321 5.510373 3.411183 2.156415 3.871409 4.956387 1.082880 3.407432 7.430215 6.132768 4.413423 2.153071 6.768140 5.245480 6.370440 6.730388 7.452822 7.352087 4.714437 5.418477 2.474128 4.956346 0.000000 9.120779 2.871495 10.785685 5.368931 7.220073 6.113018 6.380970 8.441143 7.059629 4.677838 6.071302 3.413027 3.873497 2.155720 7.063018 3.406978 1.082898 8.383028 8.422968 6.869064 2.154791 9.434107 8.058457 9.254626 7.247032 8.049633 7.010678 5.543231 4.835201 4.956074 2.470917 4.299430 0.000000 3.874889 9.674488 4.923715 5.530294 2.133534 4.163369 3.239091 2.154645 2.857537 6.740154 3.947468 7.111683 7.099084 7.859578 3.493694 7.822803 8.521312 1.078731 3.260584 3.902341 8.487315 3.460065 4.061206 3.840808 3.161585 2.524706 3.574898 6.602440 7.643957 6.773993 8.140643 8.074125 9.245585 0.000000 4.884791 5.453542 4.880685 4.734317 3.490517 2.617673 3.211307 3.912975 4.046545 4.741120 3.418636 4.175791 3.471150 4.916251 2.140910 3.661548 5.060813 3.894546 3.378947 1.082989 4.480548 3.872810 2.147117 3.381901 3.460244 4.641639 4.880877 4.681092 5.818611 3.304111 5.708297 3.664466 5.922624 4.547516 0.000000 2.843035 10.193849 2.869701 6.925764 5.077958 4.609580 6.035892 5.143447 5.251159 7.284136 5.292623 7.670923 7.132911 8.856473 3.418811 7.887877 9.485270 4.470974 2.151220 3.871573 9.029598 1.081738 3.407942 2.156574 6.007737 4.696948 6.294237 6.606219 8.230175 6.311807 9.436802 7.756160 10.457679 3.864456 4.954504 0.000000 5.623912 7.123159 2.877745 6.991404 4.750000 4.565897 4.658528 4.039010 5.653066 7.066426 5.424783 6.579318 5.683164 7.357516 3.412140 5.669847 7.358134 4.396807 3.860969 2.147971 6.555470 3.404638 1.082399 2.154778 4.195174 5.933962 6.602993 6.806562 8.156341 5.283606 8.180633 5.273757 8.173955 4.786911 2.478899 4.302026 0.000000 6.985424 7.259110 6.357761 6.170662 3.132756 5.183167 2.101756 2.155384 4.473221 7.089653 5.026622 6.637333 6.538772 6.753642 4.847606 6.562563 6.775336 3.144547 5.709053 4.172510 6.670159 5.961439 4.479380 5.388260 1.079326 5.198088 4.775397 7.423884 8.009834 6.753790 7.127715 6.801766 7.166072 4.174806 3.820477 6.842133 4.396069 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177311 0.1065176 0.0937048 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874461895 -2653.80874461893 0.000000000027 -2653.80874462 2 2.646223507941e+03 -1.171992736312e+04 3.690448631412e+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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.83D+02 4.76D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 7.22D+01 1.30D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.05D-01 5.89D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 4.46D-03 5.58D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.35D-05 2.37D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.66D-08 1.11D-05. 64 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.76D-11 4.39D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 7.40D-14 2.62D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.28D-16 1.57D-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 382.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.999 -27.902 437.887 40.258 24.972 288.366 467.964 -28.618 517.752 54.083 29.861 339.237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70487S Sat Jul 24 22:38:37 2021 3.18119304e-01 -2.02425855e+00 -6.30933803e-01 4.20999211e+02 -2.79016582e+01 4.37886801e+02 4.02576262e+01 2.49718226e+01 2.88366015e+02 -6.5989 -0.0030 -0.0023 -0.0019 7.2495 8.5354 16.2061 20.6493 35.4403 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 16.1121 19.0828 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087446 2.017E-9 5.015E-6 0.2713963 0.2938317 -2653.5149129 -2653.5139688 -2653.593281 -5.5018306,7.9935684,-2.4917379,-0.0394822,-0.7441062,-0.6140918 C01 [X(C17H13Cl3N4S1)] -0.4730822 1.8216362 -1.0270029 -0.1084705 -0.0355388 0.0530646 -0.0290183 -0.6380011 0.4372776 0.0217008 0.4116256 -0.434035 -0.2975428 -0.2852583 0.2277381 -0.3459667 -0.7155939 0.4008912 0.274455 0.4107415 -0.4156164 -0.6987277 0.5486337 0.0342551 0.5093199 -0.592885 0.0076042 0.0182042 0.0235843 -0.1135066 -0.9031931 0.3035364 0.0769753 0.3171782 -0.463921 0.0861199 -0.1235953 0.1018547 -0.0957195 -0.2736253 0.0309661 -0.2097033 0.2531306 -0.4044636 0.2456283 -0.3832608 0.2067236 -0.4645516 -1.5843551 0.7606746 0.0713345 1.2635351 -1.6749222 -0.3041997 0.2238225 -0.3846462 -0.4847134 -0.7210042 0.1750629 -0.1576109 0.073128 -0.2668053 -0.0796784 0.1412881 -0.0741279 -0.1566134 -0.6557944 0.0361444 0.0259739 0.1427932 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-0.000000140 -0.000002365 0.000001530 -0.000004642 -0.000000050 0.000003218 0.000001822 0.000000722 -0.000002757 0.000011126 -0.000001837 0.000001586 -0.000000789 -0.000017078 -0.000010236 -0.000010685 -0.000022182 -0.000009545 0.000003729 -0.000000579 0.000003787 0.000002665 0.000003956 -0.000006279 -0.000000886 0.000002072 -0.000003753 0.000002088 0.000003208 0.000000272 0.000000126 0.000002039 -0.000003078 -0.000000271 0.000001496 -0.000002562 -0.000005471 0.000004832 0.000001941 -0.000001205 0.000000228 -0.000001712 -0.000001489 0.000000760 -0.000002348 0.000001365 0.000005552 0.000009257 0.000002766 0.000000097 0.000001715 -0.000000814 0.000000457 0.000002732 0.000000099 0.000003540 -0.000004525 0.000000659 0.000000942 -0.000000535 0.000001517 -0.000003219 -0.000000016 -0.000002324 -0.000003399 0.000005180 0.000007165 0.000019681 0.000022457 0.000002787 0.000000820 -0.000000842 0.000000308 -0.000002379 0.000002785 0.000000417 0.000002176 -0.000001229 0.000001566 0.000001000 -0.000003285 0.000000842 0.000001833 -0.000002472 0.000001049 0.000001690 -0.000001246 -0.000000842 0.000001625 -0.000003027 -0.000001213 0.000002106 -0.000003539 -0.000000206 -0.000002784 0.000003317 -0.000000829 -0.000001206 -0.000000834 0.000001531 -0.000001446 0.000002716 -0.000002854 -0.000000184 0.000000651 -0.000003416 -0.000003750 0.000000272 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 24-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_trans/octanol/ #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_trans CONF6 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 2729.5052808013 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 -0.0508611953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552699 0.000000 5.425252 9.868023 0.000000 4.677378 7.001998 8.511072 0.000000 4.269479 7.943008 5.983209 3.879999 0.000000 3.059380 6.629478 5.957864 2.652718 3.014271 0.000000 5.409820 7.043088 6.442516 4.157552 1.358453 3.486002 0.000000 5.505814 8.616614 5.080433 5.999095 2.186548 4.641113 2.258504 0.000000 3.630896 8.130667 6.736006 2.742474 1.452335 2.504758 2.446954 3.604354 0.000000 5.143772 6.058629 8.736101 1.847540 5.167045 2.893664 5.290172 7.094202 4.224922 0.000000 3.412120 7.076907 6.784068 1.768954 2.476606 1.268320 3.037154 4.501812 1.529151 2.810773 0.000000 5.975573 4.552928 8.643003 2.812195 5.377608 3.219604 5.151498 7.032408 4.797264 1.505709 3.397501 0.000000 5.869997 4.025382 7.806612 3.812666 5.567099 3.158100 5.321020 6.916293 5.229065 2.524035 3.806595 1.397457 0.000000 7.199384 4.023741 9.649078 3.406452 5.921786 4.329168 5.432229 7.509787 5.447782 2.523105 4.258706 1.399435 2.406660 0.000000 2.744987 7.119117 4.558466 3.991646 2.953147 1.400903 3.531938 3.984632 2.968876 4.250619 2.357184 4.395889 3.985676 5.483370 0.000000 7.001976 2.731568 8.088375 4.975767 6.252987 4.224795 5.747416 7.285029 6.178747 3.810205 4.889589 2.429484 1.393845 2.788534 4.802781 0.000000 8.155582 2.732679 9.890313 4.666760 6.570022 5.164235 5.848011 7.852030 6.363238 3.808680 5.249494 2.430564 2.790609 1.391696 6.110852 2.427392 0.000000 4.364871 8.812690 5.147070 5.131078 1.346780 3.844805 2.213214 1.323330 2.528883 6.335166 3.581273 6.529872 6.532221 7.149801 3.292253 7.143637 7.713727 0.000000 1.763131 8.456865 4.012787 4.831473 3.557042 2.461355 4.463784 4.361872 3.481975 5.180064 3.205723 5.575539 5.179527 6.745330 1.402588 6.063993 7.454529 3.499558 0.000000 4.033713 6.464088 4.021215 4.887727 3.313295 2.419083 3.439898 3.677678 3.830416 5.006250 3.334211 4.729748 4.049886 5.649369 1.402385 4.463801 5.962170 3.467367 2.400638 0.000000 8.048985 1.768615 9.149307 5.305612 6.704718 5.099655 5.981758 7.731251 6.670239 4.290036 5.497201 2.784330 2.396554 2.395336 5.797633 1.389723 1.391840 7.694565 7.136407 5.418465 0.000000 2.715336 9.141288 2.722824 6.184550 4.314374 3.734591 5.149726 4.448024 4.577137 6.501023 4.504198 6.758307 6.185989 7.903029 2.441957 6.886107 8.472258 3.836415 1.391398 2.789860 7.998103 0.000000 4.541541 7.315830 2.733740 6.221664 4.098552 3.699657 4.268091 3.754708 4.837901 6.358399 4.588361 6.069147 5.265679 6.977214 2.433091 5.513895 7.176904 3.790267 2.778585 1.387601 6.493451 2.424902 0.000000 4.005150 8.619243 1.764051 6.757605 4.524480 4.193855 5.041778 4.139528 5.134830 6.986972 5.045984 6.949663 6.205682 7.984113 2.794511 6.634880 8.332949 3.949415 2.389160 2.395531 7.702171 1.388470 1.391800 0.000000 5.989924 7.524835 5.904189 5.445437 2.091528 4.394110 1.321200 1.362625 3.486836 6.483140 4.172104 6.232242 6.194498 6.513388 4.045961 6.440010 6.746570 2.103032 4.816877 3.609814 6.698106 5.157148 4.023569 4.781596 0.000000 2.941762 9.051449 6.537704 3.360827 2.066926 2.900305 3.322373 3.911067 1.091720 4.773228 2.147350 5.536370 5.901965 6.326894 3.125911 6.939933 7.304599 2.637847 3.172966 4.184535 7.558858 4.215616 5.017299 5.012788 4.144898 0.000000 4.533024 8.421937 7.773620 2.672277 2.078363 3.358043 2.750216 4.157081 1.090910 4.418560 2.171032 5.047370 5.718996 5.475170 4.014176 6.654684 6.441147 3.197641 4.559442 4.809799 6.956903 5.656056 5.849544 6.199982 3.876919 1.766836 0.000000 4.438643 6.546749 8.213584 2.412414 5.311791 2.627185 5.630377 7.176343 4.345900 1.089390 2.873196 2.163722 2.643048 3.427600 3.857523 4.031816 4.588256 6.337183 4.594392 4.749956 4.806536 5.897761 6.018863 6.491627 6.741421 4.687909 4.741321 0.000000 5.919207 6.536085 9.795851 2.351274 6.055261 3.938138 6.176670 8.057281 5.003522 1.092086 3.708616 2.157836 3.314964 2.764771 5.305330 4.500043 4.107733 7.263627 6.155949 6.097718 4.795948 7.499040 7.447613 8.046893 7.416898 5.508437 5.022484 1.771504 0.000000 5.117928 4.874221 7.121653 3.990982 5.513376 2.768914 5.490758 6.823373 5.137828 2.726412 3.687014 2.150359 1.082614 3.390103 3.422047 2.142793 3.873190 6.344017 4.452468 3.619796 3.376534 5.421446 4.754961 5.533466 6.300248 5.639465 5.784493 2.397777 3.597837 0.000000 7.564937 4.872719 10.399637 3.276433 6.143746 4.831754 5.688782 7.869487 5.534515 2.727537 4.488480 2.155684 3.392992 1.084970 6.087120 3.873480 2.140106 7.443717 7.292397 6.389447 3.376540 8.520452 7.748698 8.700086 6.856653 6.414222 5.353955 3.775484 2.642874 4.291426 0.000000 7.223466 2.870830 7.674237 5.837769 6.698781 4.660284 6.212727 7.482120 6.759602 4.679321 5.510373 3.411183 2.156415 3.871409 4.956387 1.082880 3.407432 7.430215 6.132768 4.413423 2.153071 6.768140 5.245480 6.370440 6.730388 7.452822 7.352087 4.714437 5.418477 2.474128 4.956346 0.000000 9.120779 2.871495 10.785685 5.368931 7.220073 6.113018 6.380970 8.441143 7.059629 4.677838 6.071302 3.413027 3.873497 2.155720 7.063018 3.406978 1.082898 8.383028 8.422968 6.869064 2.154791 9.434107 8.058457 9.254626 7.247032 8.049633 7.010678 5.543231 4.835201 4.956074 2.470917 4.299430 0.000000 3.874889 9.674488 4.923715 5.530294 2.133534 4.163369 3.239091 2.154645 2.857537 6.740154 3.947468 7.111683 7.099084 7.859578 3.493694 7.822803 8.521312 1.078731 3.260584 3.902341 8.487315 3.460065 4.061206 3.840808 3.161585 2.524706 3.574898 6.602440 7.643957 6.773993 8.140643 8.074125 9.245585 0.000000 4.884791 5.453542 4.880685 4.734317 3.490517 2.617673 3.211307 3.912975 4.046545 4.741120 3.418636 4.175791 3.471150 4.916251 2.140910 3.661548 5.060813 3.894546 3.378947 1.082989 4.480548 3.872810 2.147117 3.381901 3.460244 4.641639 4.880877 4.681092 5.818611 3.304111 5.708297 3.664466 5.922624 4.547516 0.000000 2.843035 10.193849 2.869701 6.925764 5.077958 4.609580 6.035892 5.143447 5.251159 7.284136 5.292623 7.670923 7.132911 8.856473 3.418811 7.887877 9.485270 4.470974 2.151220 3.871573 9.029598 1.081738 3.407942 2.156574 6.007737 4.696948 6.294237 6.606219 8.230175 6.311807 9.436802 7.756160 10.457679 3.864456 4.954504 0.000000 5.623912 7.123159 2.877745 6.991404 4.750000 4.565897 4.658528 4.039010 5.653066 7.066426 5.424783 6.579318 5.683164 7.357516 3.412140 5.669847 7.358134 4.396807 3.860969 2.147971 6.555470 3.404638 1.082399 2.154778 4.195174 5.933962 6.602993 6.806562 8.156341 5.283606 8.180633 5.273757 8.173955 4.786911 2.478899 4.302026 0.000000 6.985424 7.259110 6.357761 6.170662 3.132756 5.183167 2.101756 2.155384 4.473221 7.089653 5.026622 6.637333 6.538772 6.753642 4.847606 6.562563 6.775336 3.144547 5.709053 4.172510 6.670159 5.961439 4.479380 5.388260 1.079326 5.198088 4.775397 7.423884 8.009834 6.753790 7.127715 6.801766 7.166072 4.174806 3.820477 6.842133 4.396069 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177311 0.1065176 0.0937048 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874461914 -2653.80874462 1 2.646223507916e+03 -1.171992736184e+04 3.690448630162e+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. PT642.100S Sat Jul 24 22:39:21 2021 GINC-CIBELES02 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087446 RMSD=5.839e-09 Dipole=-0.4730821,1.8216362,-1.0270028 Quadrupole=-5.5018298,7.9935684,-2.4917386,-0.0394823,-0.7441064,-0.614092 PG=C01 [X(C17H13Cl3N4S1)] 0 2.2383425379 1.4597669856 -2.8300123884 0 -4.9946126012 -2.6309791701 1.8821229893 0 4.4528349419 -3.1127741934 -0.9270548703 0 -1.4815264846 2.9677967303 -0.428703103 0 1.6779631609 1.6508368277 1.3982159881 0 -0.0509466201 0.787476493 -0.9150739448 0 0.9366096272 1.1302037658 2.4105056479 0 3.0599838809 0.3663137384 2.5032094109 0 1.0904091244 2.5633034984 0.433094051 0 -2.6737062831 1.9202702436 -1.3746410566 0 -0.057093792 1.921999053 -0.3481023307 0 -3.2518859508 0.7872891989 -0.5688975674 0 -2.9167226507 -0.5382821402 -0.8577113472 0 -4.1407544732 1.0431279279 0.4812818422 0 1.0431082007 -0.0874133558 -0.9032012032 0 -3.4497175355 -1.5914759038 -0.1164261131 0 -4.6805913494 0.0054081963 1.2352930782 0 2.9390488625 1.183488761 1.4693807934 0 2.1489312605 0.0674764946 -1.7519760013 0 0.9993490862 -1.2299677395 -0.0912048661 0 -4.3222280721 -1.3035129537 0.9262301816 0 3.1931846404 -0.8518130187 -1.7726934259 0 2.0354259422 -2.1529786554 -0.0854736687 0 3.1257186548 -1.9506039832 -0.9265521804 0 1.8090921537 0.3663065063 3.0435963272 0 1.8736643695 2.8583957242 -0.267823266 0 0.7502046816 3.4575762948 0.9571384689 0 -2.1634821535 1.5654226922 -2.269362028 0 -3.4475058731 2.6305711975 -1.6735706676 0 -2.2262678231 -0.7536423859 -1.6632829076 0 -4.4141808676 2.0654920419 0.7203812646 0 -3.1831437156 -2.6158433241 -0.3449861501 0 -5.3673879774 0.2114506128 2.0467886115 0 3.7032866156 1.4527670957 0.7572781708 0 0.1425634371 -1.3687292695 0.556505079 0 4.0384230806 -0.7044271014 -2.4314855845 0 1.9956671218 -3.0151860648 0.5676763342 0 1.5375641807 -0.2057190668 3.9176698094 Gaussian 16 24-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_trans/octanol/ #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_trans CONF6 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 2729.5052808013 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 -0.0508611953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552699 0.000000 5.425252 9.868023 0.000000 4.677378 7.001998 8.511072 0.000000 4.269479 7.943008 5.983209 3.879999 0.000000 3.059380 6.629478 5.957864 2.652718 3.014271 0.000000 5.409820 7.043088 6.442516 4.157552 1.358453 3.486002 0.000000 5.505814 8.616614 5.080433 5.999095 2.186548 4.641113 2.258504 0.000000 3.630896 8.130667 6.736006 2.742474 1.452335 2.504758 2.446954 3.604354 0.000000 5.143772 6.058629 8.736101 1.847540 5.167045 2.893664 5.290172 7.094202 4.224922 0.000000 3.412120 7.076907 6.784068 1.768954 2.476606 1.268320 3.037154 4.501812 1.529151 2.810773 0.000000 5.975573 4.552928 8.643003 2.812195 5.377608 3.219604 5.151498 7.032408 4.797264 1.505709 3.397501 0.000000 5.869997 4.025382 7.806612 3.812666 5.567099 3.158100 5.321020 6.916293 5.229065 2.524035 3.806595 1.397457 0.000000 7.199384 4.023741 9.649078 3.406452 5.921786 4.329168 5.432229 7.509787 5.447782 2.523105 4.258706 1.399435 2.406660 0.000000 2.744987 7.119117 4.558466 3.991646 2.953147 1.400903 3.531938 3.984632 2.968876 4.250619 2.357184 4.395889 3.985676 5.483370 0.000000 7.001976 2.731568 8.088375 4.975767 6.252987 4.224795 5.747416 7.285029 6.178747 3.810205 4.889589 2.429484 1.393845 2.788534 4.802781 0.000000 8.155582 2.732679 9.890313 4.666760 6.570022 5.164235 5.848011 7.852030 6.363238 3.808680 5.249494 2.430564 2.790609 1.391696 6.110852 2.427392 0.000000 4.364871 8.812690 5.147070 5.131078 1.346780 3.844805 2.213214 1.323330 2.528883 6.335166 3.581273 6.529872 6.532221 7.149801 3.292253 7.143637 7.713727 0.000000 1.763131 8.456865 4.012787 4.831473 3.557042 2.461355 4.463784 4.361872 3.481975 5.180064 3.205723 5.575539 5.179527 6.745330 1.402588 6.063993 7.454529 3.499558 0.000000 4.033713 6.464088 4.021215 4.887727 3.313295 2.419083 3.439898 3.677678 3.830416 5.006250 3.334211 4.729748 4.049886 5.649369 1.402385 4.463801 5.962170 3.467367 2.400638 0.000000 8.048985 1.768615 9.149307 5.305612 6.704718 5.099655 5.981758 7.731251 6.670239 4.290036 5.497201 2.784330 2.396554 2.395336 5.797633 1.389723 1.391840 7.694565 7.136407 5.418465 0.000000 2.715336 9.141288 2.722824 6.184550 4.314374 3.734591 5.149726 4.448024 4.577137 6.501023 4.504198 6.758307 6.185989 7.903029 2.441957 6.886107 8.472258 3.836415 1.391398 2.789860 7.998103 0.000000 4.541541 7.315830 2.733740 6.221664 4.098552 3.699657 4.268091 3.754708 4.837901 6.358399 4.588361 6.069147 5.265679 6.977214 2.433091 5.513895 7.176904 3.790267 2.778585 1.387601 6.493451 2.424902 0.000000 4.005150 8.619243 1.764051 6.757605 4.524480 4.193855 5.041778 4.139528 5.134830 6.986972 5.045984 6.949663 6.205682 7.984113 2.794511 6.634880 8.332949 3.949415 2.389160 2.395531 7.702171 1.388470 1.391800 0.000000 5.989924 7.524835 5.904189 5.445437 2.091528 4.394110 1.321200 1.362625 3.486836 6.483140 4.172104 6.232242 6.194498 6.513388 4.045961 6.440010 6.746570 2.103032 4.816877 3.609814 6.698106 5.157148 4.023569 4.781596 0.000000 2.941762 9.051449 6.537704 3.360827 2.066926 2.900305 3.322373 3.911067 1.091720 4.773228 2.147350 5.536370 5.901965 6.326894 3.125911 6.939933 7.304599 2.637847 3.172966 4.184535 7.558858 4.215616 5.017299 5.012788 4.144898 0.000000 4.533024 8.421937 7.773620 2.672277 2.078363 3.358043 2.750216 4.157081 1.090910 4.418560 2.171032 5.047370 5.718996 5.475170 4.014176 6.654684 6.441147 3.197641 4.559442 4.809799 6.956903 5.656056 5.849544 6.199982 3.876919 1.766836 0.000000 4.438643 6.546749 8.213584 2.412414 5.311791 2.627185 5.630377 7.176343 4.345900 1.089390 2.873196 2.163722 2.643048 3.427600 3.857523 4.031816 4.588256 6.337183 4.594392 4.749956 4.806536 5.897761 6.018863 6.491627 6.741421 4.687909 4.741321 0.000000 5.919207 6.536085 9.795851 2.351274 6.055261 3.938138 6.176670 8.057281 5.003522 1.092086 3.708616 2.157836 3.314964 2.764771 5.305330 4.500043 4.107733 7.263627 6.155949 6.097718 4.795948 7.499040 7.447613 8.046893 7.416898 5.508437 5.022484 1.771504 0.000000 5.117928 4.874221 7.121653 3.990982 5.513376 2.768914 5.490758 6.823373 5.137828 2.726412 3.687014 2.150359 1.082614 3.390103 3.422047 2.142793 3.873190 6.344017 4.452468 3.619796 3.376534 5.421446 4.754961 5.533466 6.300248 5.639465 5.784493 2.397777 3.597837 0.000000 7.564937 4.872719 10.399637 3.276433 6.143746 4.831754 5.688782 7.869487 5.534515 2.727537 4.488480 2.155684 3.392992 1.084970 6.087120 3.873480 2.140106 7.443717 7.292397 6.389447 3.376540 8.520452 7.748698 8.700086 6.856653 6.414222 5.353955 3.775484 2.642874 4.291426 0.000000 7.223466 2.870830 7.674237 5.837769 6.698781 4.660284 6.212727 7.482120 6.759602 4.679321 5.510373 3.411183 2.156415 3.871409 4.956387 1.082880 3.407432 7.430215 6.132768 4.413423 2.153071 6.768140 5.245480 6.370440 6.730388 7.452822 7.352087 4.714437 5.418477 2.474128 4.956346 0.000000 9.120779 2.871495 10.785685 5.368931 7.220073 6.113018 6.380970 8.441143 7.059629 4.677838 6.071302 3.413027 3.873497 2.155720 7.063018 3.406978 1.082898 8.383028 8.422968 6.869064 2.154791 9.434107 8.058457 9.254626 7.247032 8.049633 7.010678 5.543231 4.835201 4.956074 2.470917 4.299430 0.000000 3.874889 9.674488 4.923715 5.530294 2.133534 4.163369 3.239091 2.154645 2.857537 6.740154 3.947468 7.111683 7.099084 7.859578 3.493694 7.822803 8.521312 1.078731 3.260584 3.902341 8.487315 3.460065 4.061206 3.840808 3.161585 2.524706 3.574898 6.602440 7.643957 6.773993 8.140643 8.074125 9.245585 0.000000 4.884791 5.453542 4.880685 4.734317 3.490517 2.617673 3.211307 3.912975 4.046545 4.741120 3.418636 4.175791 3.471150 4.916251 2.140910 3.661548 5.060813 3.894546 3.378947 1.082989 4.480548 3.872810 2.147117 3.381901 3.460244 4.641639 4.880877 4.681092 5.818611 3.304111 5.708297 3.664466 5.922624 4.547516 0.000000 2.843035 10.193849 2.869701 6.925764 5.077958 4.609580 6.035892 5.143447 5.251159 7.284136 5.292623 7.670923 7.132911 8.856473 3.418811 7.887877 9.485270 4.470974 2.151220 3.871573 9.029598 1.081738 3.407942 2.156574 6.007737 4.696948 6.294237 6.606219 8.230175 6.311807 9.436802 7.756160 10.457679 3.864456 4.954504 0.000000 5.623912 7.123159 2.877745 6.991404 4.750000 4.565897 4.658528 4.039010 5.653066 7.066426 5.424783 6.579318 5.683164 7.357516 3.412140 5.669847 7.358134 4.396807 3.860969 2.147971 6.555470 3.404638 1.082399 2.154778 4.195174 5.933962 6.602993 6.806562 8.156341 5.283606 8.180633 5.273757 8.173955 4.786911 2.478899 4.302026 0.000000 6.985424 7.259110 6.357761 6.170662 3.132756 5.183167 2.101756 2.155384 4.473221 7.089653 5.026622 6.637333 6.538772 6.753642 4.847606 6.562563 6.775336 3.144547 5.709053 4.172510 6.670159 5.961439 4.479380 5.388260 1.079326 5.198088 4.775397 7.423884 8.009834 6.753790 7.127715 6.801766 7.166072 4.174806 3.820477 6.842133 4.396069 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177311 0.1065176 0.0937048 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874461913 -2653.80874461880 0.000000000328 -2653.80874462 2 2.646223507900e+03 -1.171992736203e+04 3.690448630369e+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 4.1437 299.21 0.0765 0.000 105 106 0.66503 105 108 -0.11744 -2653.65646813 2 Singlet-A 4.5979 269.65 0.0410 0.000 102 106 -0.18007 102 110 -0.10687 105 107 0.57459 105 108 0.29682 3 Singlet-A 4.8087 257.83 0.1146 0.000 104 106 0.28408 105 106 0.14439 105 107 -0.29067 105 108 0.49990 105 109 0.12947 105 110 0.11601 4 Singlet-A 4.8823 253.95 0.0876 0.000 104 106 0.56379 105 107 0.17319 105 108 -0.29749 105 110 0.14315 5 Singlet-A 4.9805 248.94 0.0162 0.000 101 107 -0.11269 101 108 0.11353 103 106 0.36393 103 107 -0.21686 103 108 0.18222 104 106 -0.14110 104 107 -0.13816 104 109 -0.23283 104 110 0.17575 105 109 -0.22268 105 110 0.25850 6 Singlet-A 5.0415 245.92 0.1104 0.000 103 106 0.28533 103 108 -0.12628 104 106 -0.21845 105 108 -0.10149 105 109 0.50198 105 110 0.16497 105 112 -0.14635 7 Singlet-A 5.1216 242.08 0.0077 0.000 103 106 -0.17016 104 107 0.19330 104 108 -0.18545 104 109 -0.10839 105 110 0.33182 105 111 -0.26178 105 112 0.38693 8 Singlet-A 5.1390 241.26 0.0138 0.000 103 106 0.24375 104 107 -0.14977 104 108 0.21286 104 109 0.10761 105 110 -0.19977 105 112 0.51264 9 Singlet-A 5.1670 239.95 0.0180 0.000 103 106 0.29011 103 107 0.34699 103 108 -0.24958 104 107 0.23054 104 109 0.14038 105 109 -0.31482 105 110 0.14088 105 111 0.13119 10 Singlet-A 5.2197 237.53 0.0315 0.000 101 107 0.14698 103 106 -0.15926 104 107 -0.29900 104 108 0.15444 104 109 0.24538 104 110 -0.18415 105 109 -0.17691 105 110 0.32517 105 111 -0.23541 PT29656.600S Sat Jul 24 23:10:22 2021 GINC-CIBELES02 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087446 RMSD=5.253e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 2.2383425379 1.4597669856 -2.8300123884 0 -4.9946126012 -2.6309791701 1.8821229893 0 4.4528349419 -3.1127741934 -0.9270548703 0 -1.4815264846 2.9677967303 -0.428703103 0 1.6779631609 1.6508368277 1.3982159881 0 -0.0509466201 0.787476493 -0.9150739448 0 0.9366096272 1.1302037658 2.4105056479 0 3.0599838809 0.3663137384 2.5032094109 0 1.0904091244 2.5633034984 0.433094051 0 -2.6737062831 1.9202702436 -1.3746410566 0 -0.057093792 1.921999053 -0.3481023307 0 -3.2518859508 0.7872891989 -0.5688975674 0 -2.9167226507 -0.5382821402 -0.8577113472 0 -4.1407544732 1.0431279279 0.4812818422 0 1.0431082007 -0.0874133558 -0.9032012032 0 -3.4497175355 -1.5914759038 -0.1164261131 0 -4.6805913494 0.0054081963 1.2352930782 0 2.9390488625 1.183488761 1.4693807934 0 2.1489312605 0.0674764946 -1.7519760013 0 0.9993490862 -1.2299677395 -0.0912048661 0 -4.3222280721 -1.3035129537 0.9262301816 0 3.1931846404 -0.8518130187 -1.7726934259 0 2.0354259422 -2.1529786554 -0.0854736687 0 3.1257186548 -1.9506039832 -0.9265521804 0 1.8090921537 0.3663065063 3.0435963272 0 1.8736643695 2.8583957242 -0.267823266 0 0.7502046816 3.4575762948 0.9571384689 0 -2.1634821535 1.5654226922 -2.269362028 0 -3.4475058731 2.6305711975 -1.6735706676 0 -2.2262678231 -0.7536423859 -1.6632829076 0 -4.4141808676 2.0654920419 0.7203812646 0 -3.1831437156 -2.6158433241 -0.3449861501 0 -5.3673879774 0.2114506128 2.0467886115 0 3.7032866156 1.4527670957 0.7572781708 0 0.1425634371 -1.3687292695 0.556505079 0 4.0384230806 -0.7044271014 -2.4314855845 0 1.9956671218 -3.0151860648 0.5676763342 0 1.5375641807 -0.2057190668 3.9176698094 Gaussian 16 24-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_trans/octanol/ #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_trans CONF6 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 2729.5052808013 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 -0.0508611953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552699 0.000000 5.425252 9.868023 0.000000 4.677378 7.001998 8.511072 0.000000 4.269479 7.943008 5.983209 3.879999 0.000000 3.059380 6.629478 5.957864 2.652718 3.014271 0.000000 5.409820 7.043088 6.442516 4.157552 1.358453 3.486002 0.000000 5.505814 8.616614 5.080433 5.999095 2.186548 4.641113 2.258504 0.000000 3.630896 8.130667 6.736006 2.742474 1.452335 2.504758 2.446954 3.604354 0.000000 5.143772 6.058629 8.736101 1.847540 5.167045 2.893664 5.290172 7.094202 4.224922 0.000000 3.412120 7.076907 6.784068 1.768954 2.476606 1.268320 3.037154 4.501812 1.529151 2.810773 0.000000 5.975573 4.552928 8.643003 2.812195 5.377608 3.219604 5.151498 7.032408 4.797264 1.505709 3.397501 0.000000 5.869997 4.025382 7.806612 3.812666 5.567099 3.158100 5.321020 6.916293 5.229065 2.524035 3.806595 1.397457 0.000000 7.199384 4.023741 9.649078 3.406452 5.921786 4.329168 5.432229 7.509787 5.447782 2.523105 4.258706 1.399435 2.406660 0.000000 2.744987 7.119117 4.558466 3.991646 2.953147 1.400903 3.531938 3.984632 2.968876 4.250619 2.357184 4.395889 3.985676 5.483370 0.000000 7.001976 2.731568 8.088375 4.975767 6.252987 4.224795 5.747416 7.285029 6.178747 3.810205 4.889589 2.429484 1.393845 2.788534 4.802781 0.000000 8.155582 2.732679 9.890313 4.666760 6.570022 5.164235 5.848011 7.852030 6.363238 3.808680 5.249494 2.430564 2.790609 1.391696 6.110852 2.427392 0.000000 4.364871 8.812690 5.147070 5.131078 1.346780 3.844805 2.213214 1.323330 2.528883 6.335166 3.581273 6.529872 6.532221 7.149801 3.292253 7.143637 7.713727 0.000000 1.763131 8.456865 4.012787 4.831473 3.557042 2.461355 4.463784 4.361872 3.481975 5.180064 3.205723 5.575539 5.179527 6.745330 1.402588 6.063993 7.454529 3.499558 0.000000 4.033713 6.464088 4.021215 4.887727 3.313295 2.419083 3.439898 3.677678 3.830416 5.006250 3.334211 4.729748 4.049886 5.649369 1.402385 4.463801 5.962170 3.467367 2.400638 0.000000 8.048985 1.768615 9.149307 5.305612 6.704718 5.099655 5.981758 7.731251 6.670239 4.290036 5.497201 2.784330 2.396554 2.395336 5.797633 1.389723 1.391840 7.694565 7.136407 5.418465 0.000000 2.715336 9.141288 2.722824 6.184550 4.314374 3.734591 5.149726 4.448024 4.577137 6.501023 4.504198 6.758307 6.185989 7.903029 2.441957 6.886107 8.472258 3.836415 1.391398 2.789860 7.998103 0.000000 4.541541 7.315830 2.733740 6.221664 4.098552 3.699657 4.268091 3.754708 4.837901 6.358399 4.588361 6.069147 5.265679 6.977214 2.433091 5.513895 7.176904 3.790267 2.778585 1.387601 6.493451 2.424902 0.000000 4.005150 8.619243 1.764051 6.757605 4.524480 4.193855 5.041778 4.139528 5.134830 6.986972 5.045984 6.949663 6.205682 7.984113 2.794511 6.634880 8.332949 3.949415 2.389160 2.395531 7.702171 1.388470 1.391800 0.000000 5.989924 7.524835 5.904189 5.445437 2.091528 4.394110 1.321200 1.362625 3.486836 6.483140 4.172104 6.232242 6.194498 6.513388 4.045961 6.440010 6.746570 2.103032 4.816877 3.609814 6.698106 5.157148 4.023569 4.781596 0.000000 2.941762 9.051449 6.537704 3.360827 2.066926 2.900305 3.322373 3.911067 1.091720 4.773228 2.147350 5.536370 5.901965 6.326894 3.125911 6.939933 7.304599 2.637847 3.172966 4.184535 7.558858 4.215616 5.017299 5.012788 4.144898 0.000000 4.533024 8.421937 7.773620 2.672277 2.078363 3.358043 2.750216 4.157081 1.090910 4.418560 2.171032 5.047370 5.718996 5.475170 4.014176 6.654684 6.441147 3.197641 4.559442 4.809799 6.956903 5.656056 5.849544 6.199982 3.876919 1.766836 0.000000 4.438643 6.546749 8.213584 2.412414 5.311791 2.627185 5.630377 7.176343 4.345900 1.089390 2.873196 2.163722 2.643048 3.427600 3.857523 4.031816 4.588256 6.337183 4.594392 4.749956 4.806536 5.897761 6.018863 6.491627 6.741421 4.687909 4.741321 0.000000 5.919207 6.536085 9.795851 2.351274 6.055261 3.938138 6.176670 8.057281 5.003522 1.092086 3.708616 2.157836 3.314964 2.764771 5.305330 4.500043 4.107733 7.263627 6.155949 6.097718 4.795948 7.499040 7.447613 8.046893 7.416898 5.508437 5.022484 1.771504 0.000000 5.117928 4.874221 7.121653 3.990982 5.513376 2.768914 5.490758 6.823373 5.137828 2.726412 3.687014 2.150359 1.082614 3.390103 3.422047 2.142793 3.873190 6.344017 4.452468 3.619796 3.376534 5.421446 4.754961 5.533466 6.300248 5.639465 5.784493 2.397777 3.597837 0.000000 7.564937 4.872719 10.399637 3.276433 6.143746 4.831754 5.688782 7.869487 5.534515 2.727537 4.488480 2.155684 3.392992 1.084970 6.087120 3.873480 2.140106 7.443717 7.292397 6.389447 3.376540 8.520452 7.748698 8.700086 6.856653 6.414222 5.353955 3.775484 2.642874 4.291426 0.000000 7.223466 2.870830 7.674237 5.837769 6.698781 4.660284 6.212727 7.482120 6.759602 4.679321 5.510373 3.411183 2.156415 3.871409 4.956387 1.082880 3.407432 7.430215 6.132768 4.413423 2.153071 6.768140 5.245480 6.370440 6.730388 7.452822 7.352087 4.714437 5.418477 2.474128 4.956346 0.000000 9.120779 2.871495 10.785685 5.368931 7.220073 6.113018 6.380970 8.441143 7.059629 4.677838 6.071302 3.413027 3.873497 2.155720 7.063018 3.406978 1.082898 8.383028 8.422968 6.869064 2.154791 9.434107 8.058457 9.254626 7.247032 8.049633 7.010678 5.543231 4.835201 4.956074 2.470917 4.299430 0.000000 3.874889 9.674488 4.923715 5.530294 2.133534 4.163369 3.239091 2.154645 2.857537 6.740154 3.947468 7.111683 7.099084 7.859578 3.493694 7.822803 8.521312 1.078731 3.260584 3.902341 8.487315 3.460065 4.061206 3.840808 3.161585 2.524706 3.574898 6.602440 7.643957 6.773993 8.140643 8.074125 9.245585 0.000000 4.884791 5.453542 4.880685 4.734317 3.490517 2.617673 3.211307 3.912975 4.046545 4.741120 3.418636 4.175791 3.471150 4.916251 2.140910 3.661548 5.060813 3.894546 3.378947 1.082989 4.480548 3.872810 2.147117 3.381901 3.460244 4.641639 4.880877 4.681092 5.818611 3.304111 5.708297 3.664466 5.922624 4.547516 0.000000 2.843035 10.193849 2.869701 6.925764 5.077958 4.609580 6.035892 5.143447 5.251159 7.284136 5.292623 7.670923 7.132911 8.856473 3.418811 7.887877 9.485270 4.470974 2.151220 3.871573 9.029598 1.081738 3.407942 2.156574 6.007737 4.696948 6.294237 6.606219 8.230175 6.311807 9.436802 7.756160 10.457679 3.864456 4.954504 0.000000 5.623912 7.123159 2.877745 6.991404 4.750000 4.565897 4.658528 4.039010 5.653066 7.066426 5.424783 6.579318 5.683164 7.357516 3.412140 5.669847 7.358134 4.396807 3.860969 2.147971 6.555470 3.404638 1.082399 2.154778 4.195174 5.933962 6.602993 6.806562 8.156341 5.283606 8.180633 5.273757 8.173955 4.786911 2.478899 4.302026 0.000000 6.985424 7.259110 6.357761 6.170662 3.132756 5.183167 2.101756 2.155384 4.473221 7.089653 5.026622 6.637333 6.538772 6.753642 4.847606 6.562563 6.775336 3.144547 5.709053 4.172510 6.670159 5.961439 4.479380 5.388260 1.079326 5.198088 4.775397 7.423884 8.009834 6.753790 7.127715 6.801766 7.166072 4.174806 3.820477 6.842133 4.396069 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177311 0.1065176 0.0937048 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.08D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.41D-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= 1251 1251 1251 1251 1251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81263829996 -2653.89116864523 -0.078530345275 -2653.89097906917 0.000189576059 -2653.89174926711 -0.000770197940 -2653.89178494840 -0.000035681293 -2653.89179012793 -0.000005179521 -2653.89179118331 -0.000001055389 -2653.89179120915 -0.000000025834 -2653.89179122035 -0.000000011197 -2653.89179122049 -0.000000000147 -2653.89179122048 0.000000000011 -2653.89179122055 -0.000000000067 -2653.89179122 12 2.645858805792e+03 -1.172013235683e+04 3.690935280670e+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. PT27467S Sat Jul 24 23:39:03 2021 GINC-CIBELES02 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8917912 RMSD=5.297e-09 Dipole=-0.5145924,1.8286455,-1.028284 Quadrupole=-5.5124224,7.8497643,-2.3373419,-0.0925859,-0.4818175,-0.5020178 PG=C01 [X(C17H13Cl3N4S1)] 0 2.2383425379 1.4597669856 -2.8300123884 0 -4.9946126012 -2.6309791701 1.8821229893 0 4.4528349419 -3.1127741934 -0.9270548703 0 -1.4815264846 2.9677967303 -0.428703103 0 1.6779631609 1.6508368277 1.3982159881 0 -0.0509466201 0.787476493 -0.9150739448 0 0.9366096272 1.1302037658 2.4105056479 0 3.0599838809 0.3663137384 2.5032094109 0 1.0904091244 2.5633034984 0.433094051 0 -2.6737062831 1.9202702436 -1.3746410566 0 -0.057093792 1.921999053 -0.3481023307 0 -3.2518859508 0.7872891989 -0.5688975674 0 -2.9167226507 -0.5382821402 -0.8577113472 0 -4.1407544732 1.0431279279 0.4812818422 0 1.0431082007 -0.0874133558 -0.9032012032 0 -3.4497175355 -1.5914759038 -0.1164261131 0 -4.6805913494 0.0054081963 1.2352930782 0 2.9390488625 1.183488761 1.4693807934 0 2.1489312605 0.0674764946 -1.7519760013 0 0.9993490862 -1.2299677395 -0.0912048661 0 -4.3222280721 -1.3035129537 0.9262301816 0 3.1931846404 -0.8518130187 -1.7726934259 0 2.0354259422 -2.1529786554 -0.0854736687 0 3.1257186548 -1.9506039832 -0.9265521804 0 1.8090921537 0.3663065063 3.0435963272 0 1.8736643695 2.8583957242 -0.267823266 0 0.7502046816 3.4575762948 0.9571384689 0 -2.1634821535 1.5654226922 -2.269362028 0 -3.4475058731 2.6305711975 -1.6735706676 0 -2.2262678231 -0.7536423859 -1.6632829076 0 -4.4141808676 2.0654920419 0.7203812646 0 -3.1831437156 -2.6158433241 -0.3449861501 0 -5.3673879774 0.2114506128 2.0467886115 0 3.7032866156 1.4527670957 0.7572781708 0 0.1425634371 -1.3687292695 0.556505079 0 4.0384230806 -0.7044271014 -2.4314855845 0 1.9956671218 -3.0151860648 0.5676763342 0 1.5375641807 -0.2057190668 3.9176698094