Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization imibenconazole_cis CONF127octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564809/Gau-29824.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564809/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF127 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 1.7298 1.7333 1.7301 1.8173 1.7494 1.3357 1.4368 1.3381 1.2605 1.3883 1.3068 1.3079 1.3495 1.5147 1.0906 1.0897 1.5001 1.089 1.092 1.3901 1.3916 1.3868 1.0821 1.3856 1.0833 1.395 1.3943 1.385 1.0817 1.3865 1.0816 1.0793 1.3854 1.3827 1.0822 1.3843 1.0813 1.3862 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 38 100.5133 121.754 109.9273 128.2593 123.2612 102.544 102.7092 113.4031 108.2558 108.8055 109.009 110.0072 107.159 113.3345 109.2698 103.6626 111.6316 111.1396 107.359 120.2171 115.0133 124.7137 120.457 120.9064 118.636 121.109 119.8404 119.049 121.0658 120.1086 118.8235 122.3375 119.6098 117.8715 119.089 120.1562 120.7519 119.117 120.2209 120.6621 109.9191 123.1148 126.9653 119.1832 119.1489 121.6679 121.3661 118.7692 119.861 119.5148 119.5043 120.9807 118.8519 120.2471 120.9007 119.2545 119.933 120.812 119.2629 119.7494 120.9873 114.8991 121.8504 123.2502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65.0105 -60.1672 -174.3878 8.6331 -168.7727 -177.7751 -0.3604 94.1104 -26.9867 -143.1231 -82.7939 156.109 39.9726 0.3622 -179.9369 177.5625 -2.7367 -175.5013 1.6386 -85.5143 99.483 0.2532 -179.5566 -0.1894 -179.8758 -0.046 179.7609 -17.5068 165.2204 103.1658 -74.107 -139.6071 43.1202 -122.7399 57.5454 1.1579 -178.5568 120.9899 -58.7248 -179.7647 0.6982 -0.0436 -179.5808 -179.9336 -0.4738 0.3466 179.8064 -0.3846 -179.7718 179.1561 -0.2311 -0.2135 179.802 -179.6801 0.3354 4.9574 -175.0305 -179.9572 0.0549 175.407 -3.9049 0.1828 -179.1291 -179.3387 0.523 0.0448 179.9065 179.6332 -0.2285 -0.3824 179.756 179.8461 0.0309 -0.1659 -179.9812 -0.3028 179.9318 179.0016 -0.7637 179.802 0.0433 -0.3841 179.8573 -179.5707 0.1868 0.1926 179.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2694.0278235507 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= 1.15D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.93D-07 NBFU= 658 Berny optimization. local minimum Step number 36 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00350 0.00365 0.00784 0.01039 0.01447 0.01666 0.02168 0.02180 0.02215 0.02245 0.02251 0.02256 0.02264 0.02267 0.02275 0.02277 0.02281 0.02288 0.02291 0.02292 0.02351 0.02389 0.02549 0.02657 0.02714 0.03450 0.04218 0.05052 0.05325 0.05790 0.06715 0.06915 0.07320 0.08962 0.10791 0.11709 0.14367 0.15027 0.15595 0.15972 0.15993 0.16003 0.16008 0.16013 0.16033 0.16091 0.16155 0.18657 0.21164 0.22071 0.22468 0.23053 0.23430 0.23649 0.23873 0.23953 0.24647 0.24684 0.24933 0.25069 0.25172 0.25406 0.25721 0.26909 0.27953 0.28577 0.30436 0.30528 0.32046 0.32654 0.32814 0.33169 0.34645 0.34993 0.35196 0.35495 0.35616 0.35739 0.35800 0.35821 0.35827 0.35873 0.36044 0.36160 0.36187 0.37478 0.42191 0.43259 0.43584 0.43874 0.45193 0.47111 0.47410 0.47561 0.47934 0.48203 0.48324 0.48408 0.48861 0.49529 0.50451 0.52846 0.56697 0.58092 0.61784 0.65680 0.84228 -9.40477383e-10 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 3.32746 3.34226 3.33490 3.49275 3.34915 2.57180 2.73953 2.54771 2.39894 2.64881 2.49423 2.49954 2.57596 2.88678 2.06027 2.06306 2.84521 2.05802 2.06394 2.64104 2.64483 2.63450 2.04597 2.62983 2.05030 2.65018 2.65009 2.62628 2.04649 2.63038 2.04636 2.03953 2.62855 2.62555 2.04784 2.62577 2.04430 2.62920 2.04575 2.03966 1.76393 2.11996 1.91280 2.25032 2.14353 1.79191 1.79832 2.01141 1.88444 1.88943 1.90000 1.89063 1.88437 1.98322 1.88430 1.79636 1.95435 1.94179 1.89550 2.10431 2.02996 2.14880 2.10750 2.10341 2.07228 2.11203 2.08923 2.08190 2.11371 2.09186 2.07760 2.11988 2.10408 2.05463 2.07420 2.10399 2.10498 2.07286 2.10590 2.10443 1.92079 2.14268 2.21972 2.08432 2.07110 2.12776 2.11857 2.06876 2.09584 2.08199 2.07995 2.12124 2.06810 2.10028 2.11481 2.07778 2.09970 2.10569 2.07700 2.08674 2.11945 2.00096 2.12716 2.15505 1.26617 -0.91263 -2.91520 0.12844 -3.02926 -3.12651 0.00113 1.52615 -0.60171 -2.63754 -1.59855 2.55678 0.52094 -0.00109 3.14146 3.12521 -0.01543 -3.08857 0.07026 -1.77316 1.47367 -0.00084 -3.13647 0.00053 3.14112 0.00022 3.13574 0.01329 3.13832 2.13275 -1.02540 -2.10556 1.01948 -1.95437 1.18936 0.18632 -2.95314 2.31115 -0.82831 3.14116 0.00724 -0.00253 -3.13645 -3.13810 -0.00192 0.00558 -3.14142 -0.00458 -3.14051 3.12937 -0.00655 -0.00142 3.14113 -3.13765 0.00490 0.09253 -3.05282 3.13176 -0.01359 3.05413 -0.08043 0.01393 -3.12063 -3.13464 0.00895 0.00128 -3.13832 3.13760 -0.00599 -0.00495 3.13465 -3.13968 0.00123 0.00564 -3.13663 -0.00641 3.13877 3.12804 -0.00997 3.14081 0.00242 -0.00010 -3.13849 -3.14040 -0.00204 -0.00240 3.13596 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00016 -0.00044 -0.00043 -0.00061 -0.00075 -0.00037 0.00007 0.00021 0.00037 -0.00001 0.00015 0.00003 -0.00001 0.00023 -0.00008 -0.00007 0.00001 0.00004 0.00004 0.00004 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00013 0.00015 0.00002 0.00010 0.00005 0.00005 0.00001 -0.00001 0.00004 0.00008 0.00008 0.00014 0.00003 -0.00001 -0.00007 0.00009 0.00006 -0.00016 -0.00091 0.00010 0.00006 -0.00026 -0.00037 0.00037 0.00079 0.00002 -0.00059 0.00056 -0.00021 0.00021 -0.00025 -0.00014 -0.00016 0.00018 -0.00031 0.00013 0.00005 -0.00006 0.00001 -0.00008 -0.00004 0.00012 0.00002 -0.00000 -0.00002 -0.00092 0.00099 -0.00004 0.00019 -0.00005 -0.00014 0.00009 -0.00005 -0.00004 -0.00011 0.00018 -0.00007 0.00001 0.00004 -0.00005 0.00006 0.00005 -0.00011 0.00002 0.00021 -0.00023 0.00018 -0.00012 -0.00006 0.00003 0.00002 -0.00006 0.00009 0.00010 -0.00019 -0.00011 0.00001 0.00009 0.00399 0.00408 0.00425 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-0.00017 -0.00006 -0.00027 -0.00016 -0.00013 -0.00035 0.00023 0.00001 0.00015 0.00151 0.00001 0.00137 -0.00092 -0.00120 -0.00092 -0.00120 0.00038 0.00032 0.00027 0.00021 -0.00023 -0.00017 -0.00001 0.00005 0.00062 0.00014 -0.00072 -0.00121 -0.00016 -0.00016 0.00013 0.00012 -0.00061 -0.00041 -0.00012 0.00007 0.00104 0.00085 0.00105 0.00085 0.00004 -0.00003 -0.00003 -0.00009 -0.00010 -0.00006 -0.00001 0.00004 0.00005 0.00008 0.00002 0.00000 -0.00000 -0.00004 0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00008 0.00005 0.00002 -0.00009 -0.00026 0.00000 0.00001 0.00002 0.00008 -0.00012 -0.00008 0.00015 -0.00005 0.00006 0.00001 0.00005 -0.00005 -0.00004 -0.00003 0.00002 0.00011 -0.00013 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00011 -0.00014 0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00000 0.00004 -0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00003 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00020 0.00050 0.00044 -0.00008 0.00006 0.00010 0.00018 0.00068 0.00072 0.00080 0.00013 -0.00002 -0.00043 -0.00058 0.00004 -0.00028 0.00291 0.00268 0.00000 0.00005 -0.00011 0.00004 0.00007 0.00002 -0.00023 0.00008 -0.00018 0.00013 -0.00020 0.00011 0.00006 0.00009 0.00009 0.00012 -0.00001 0.00002 0.00006 0.00011 0.00003 0.00009 -0.00008 -0.00006 -0.00005 -0.00004 0.00002 0.00004 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00005 0.00003 0.00027 0.00025 0.00002 0.00003 -0.00022 -0.00020 -0.00006 -0.00005 -0.00008 -0.00008 0.00004 0.00004 0.00004 0.00003 -0.00013 -0.00012 -0.00011 -0.00010 0.00004 0.00007 0.00003 0.00006 -0.00005 -0.00007 -0.00007 -0.00009 0.00008 0.00010 0.00005 0.00008 3.32750 3.34223 3.33487 3.49266 3.34905 2.57174 2.73952 2.54774 2.39899 2.64889 2.49425 2.49954 2.57596 2.88674 2.06030 2.06303 2.84525 2.05803 2.06395 2.64104 2.64483 2.63450 2.04597 2.62984 2.05029 2.65014 2.65007 2.62629 2.04649 2.63039 2.04636 2.03953 2.62857 2.62554 2.04783 2.62577 2.04431 2.62923 2.04575 2.03966 1.76385 2.12001 1.91283 2.25024 2.14327 1.79191 1.79833 2.01143 1.88451 1.88931 1.89991 1.89078 1.88432 1.98328 1.88431 1.79641 1.95430 1.94175 1.89547 2.10433 2.03007 2.14867 2.10748 2.10342 2.07228 2.11203 2.08922 2.08192 2.11371 2.09188 2.07758 2.11999 2.10394 2.05468 2.07422 2.10399 2.10496 2.07287 2.10588 2.10444 1.92076 2.14271 2.21971 2.08428 2.07114 2.12776 2.11853 2.06876 2.09588 2.08198 2.07998 2.12122 2.06806 2.10030 2.11483 2.07780 2.09973 2.10565 2.07702 2.08670 2.11946 2.00095 2.12716 2.15506 1.26613 -0.91266 -2.91523 0.12863 -3.02876 -3.12608 0.00106 1.52621 -0.60161 -2.63736 -1.59788 2.55749 0.52174 -0.00096 3.14144 3.12478 -0.01600 -3.08853 0.06998 -1.77024 1.47635 -0.00084 -3.13642 0.00041 3.14115 0.00029 3.13576 0.01306 3.13841 2.13257 -1.02527 -2.10576 1.01959 -1.95430 1.18945 0.18641 -2.95302 2.31114 -0.82829 3.14122 0.00735 -0.00250 -3.13636 -3.13818 -0.00198 0.00553 -3.14146 -0.00456 -3.14046 3.12933 -0.00657 -0.00140 3.14115 -3.13764 0.00491 0.09258 -3.05279 3.13203 -0.01334 3.05415 -0.08039 0.01371 -3.12083 -3.13470 0.00890 0.00120 -3.13839 3.13764 -0.00595 -0.00491 3.13468 -3.13982 0.00111 0.00553 -3.13673 -0.00637 3.13884 3.12807 -0.00992 3.14076 0.00235 -0.00017 -3.13857 -3.14032 -0.00193 -0.00235 3.13604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.009580 0.001991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612434e-08 Optimization completed on the basis of negligible forces. -- 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 1.7608 1.7686 1.7648 1.8483 1.7723 1.3609 1.4497 1.3482 1.2695 1.4017 1.3199 1.3227 1.3631 1.5276 1.0902 1.0917 1.5056 1.0891 1.0922 1.3976 1.3996 1.3941 1.0827 1.3916 1.085 1.4024 1.4024 1.3898 1.083 1.3919 1.0829 1.0793 1.391 1.3894 1.0837 1.3895 1.0818 1.3913 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0656 121.4646 109.5956 128.934 122.8153 102.6687 103.036 115.2452 107.9703 108.2564 108.8617 108.325 107.9663 113.63 107.9623 102.924 111.9759 111.2565 108.6043 120.568 116.308 123.1171 120.7509 120.5162 118.7327 121.0106 119.7039 119.2841 121.1069 119.8549 119.0375 121.4601 120.5549 117.7217 118.8432 120.5495 120.6066 118.7662 120.6591 120.5747 110.0531 122.7665 127.1804 119.423 118.6652 121.9115 121.3852 118.531 120.0826 119.2891 119.1724 121.5384 118.4932 120.3369 121.1698 119.0482 120.3042 120.6473 119.0032 119.5612 121.4354 114.6465 121.8771 123.4754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.5465 -52.2897 -167.0288 7.3588 -173.564 -179.136 0.065 87.442 -34.4752 -151.12 -91.5904 146.4924 29.8476 -0.0624 179.9922 179.0615 -0.8839 -176.9621 4.0256 -101.5943 84.4352 -0.0484 -179.7064 0.0303 179.9727 0.0128 179.6647 0.7614 179.8128 122.1976 -58.7511 -120.6395 58.4119 -111.977 68.1453 10.6755 -169.2022 132.4192 -47.4585 179.9752 0.4149 -0.1449 -179.7052 -179.8 -0.1098 0.3198 -179.99 -0.2624 -179.9377 179.2997 -0.3756 -0.0814 179.9734 -179.7741 0.2808 5.3015 -174.9137 179.4366 -0.7787 174.9887 -4.6081 0.7981 -178.7988 -179.6017 0.5127 0.0734 -179.8122 179.7712 -0.3431 -0.2836 179.6022 -179.8905 0.0705 0.3232 -179.7158 -0.3673 179.838 179.2234 -0.5713 179.955 0.1388 -0.0058 -179.822 -179.9318 -0.1166 -0.1378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0475746003 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 9.046889 0.000000 5.374376 8.701495 0.000000 4.718000 6.935808 8.427309 0.000000 4.572201 8.560353 7.968490 2.871578 0.000000 3.002229 6.278946 5.901153 2.620849 3.648612 0.000000 5.869908 8.513934 8.880366 3.272973 1.335697 4.530274 0.000000 5.925382 10.423986 9.895074 4.091821 2.166500 5.536998 2.239136 0.000000 3.678257 7.610790 6.634977 2.756013 1.436800 2.461244 2.422489 3.564287 0.000000 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4.590963 6.489789 8.205597 2.407224 4.982700 2.656697 5.620835 6.235690 4.401845 1.088972 2.913004 2.154211 2.612914 3.422298 3.898468 3.998027 4.571608 5.410099 4.691534 4.732583 4.785772 5.974584 6.004463 6.523408 6.292860 4.977065 4.897884 0.000000 6.081670 6.488874 9.652559 2.330792 5.194751 3.878568 5.444901 6.128473 4.983142 1.091990 3.667511 2.150432 3.237688 2.829440 5.228724 4.433801 4.142770 5.634011 6.179677 5.904461 4.783052 7.489548 7.258938 7.946061 5.974177 5.449236 5.744045 1.757238 0.000000 5.178667 4.832829 7.123678 4.109552 6.307809 2.966077 6.913746 8.002404 5.291344 2.712249 3.874227 2.144847 1.082115 3.376702 3.586664 2.133427 3.855072 7.043938 4.559127 3.795870 3.366669 5.489333 4.866568 5.606528 7.871648 5.499455 5.677552 2.356759 3.482179 0.000000 7.244365 4.831555 9.590981 3.053023 5.137291 4.386964 4.847466 6.397409 4.884409 2.728115 3.999094 2.150039 3.379367 1.083329 5.491684 3.857003 2.130944 6.066433 6.776574 5.610167 3.367030 7.915229 6.929203 7.966581 5.670336 4.784189 5.889125 3.784199 2.777559 4.279903 0.000000 6.987957 2.851318 7.167084 5.898163 7.792445 4.611730 8.175911 9.697777 6.653956 4.653465 5.500246 3.395819 2.144833 3.855394 4.765603 1.081657 3.393941 8.781112 5.866855 4.185341 2.149461 6.402187 4.891359 5.965114 9.305941 6.468462 7.081944 4.667845 5.324879 2.455634 4.938653 0.000000 8.627757 2.850946 9.621150 5.210028 6.868828 5.627262 6.509916 8.411707 6.325875 4.659707 5.581842 3.396355 3.854649 2.144434 6.321038 3.393084 1.081632 8.008700 7.713979 5.876766 2.149852 8.570765 6.943514 8.220189 7.523694 5.861735 7.244517 5.526639 4.890728 4.936701 2.452378 4.289480 0.000000 3.939262 10.171054 8.370701 3.808211 2.129240 4.379786 3.216114 2.138526 2.826810 5.377165 3.463147 6.384360 7.125207 6.929262 4.927393 8.232584 8.057843 1.079333 4.848963 6.085592 8.638104 5.931538 6.982519 6.905917 3.134820 3.792496 2.682109 5.379190 5.867199 7.031484 6.677697 8.920513 8.636254 0.000000 4.836889 4.630016 4.839138 4.595627 5.196769 2.614932 5.710648 7.337268 3.851522 4.502484 3.335150 3.717820 3.268832 4.108657 2.137260 3.272399 4.112555 6.310934 3.369138 1.082246 3.707330 3.856819 2.138492 3.371601 6.957865 3.429239 4.092588 4.615381 5.538887 3.514583 4.844208 3.527627 4.849056 6.478990 0.000000 2.831980 9.353118 2.845391 6.930511 6.423491 4.578939 7.598129 8.060614 5.250341 7.250204 5.296173 7.387726 6.913618 8.324139 3.404216 7.454456 8.783978 6.770990 2.144246 3.855912 8.373215 1.081272 3.393797 2.150091 8.438999 5.514921 4.382126 6.708064 8.274975 6.356653 8.883977 7.369225 9.631958 6.210130 4.938070 0.000000 5.577619 5.950537 2.856645 6.867853 6.883269 4.541392 7.507592 9.024500 5.481745 6.838094 5.353004 6.099851 5.386469 6.511275 3.396765 5.112668 6.290583 7.910165 3.847842 2.138403 5.599773 3.392873 1.081219 2.150784 8.742418 4.990150 5.296224 6.756136 7.902042 5.378423 7.273555 4.892088 6.918760 7.921755 2.461069 4.290735 0.000000 7.577544 10.130081 10.894538 4.692485 3.101727 6.465821 2.087802 2.140367 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4.528708 4.814610 4.806834 5.845884 6.068543 6.489288 6.485215 4.976142 4.763545 0.000000 5.874155 6.535390 9.765750 2.347772 5.286287 3.915439 5.626021 6.266597 5.045961 1.092192 3.699368 2.156880 3.312467 2.766629 5.286552 4.498343 4.108811 5.711119 6.127409 6.088876 4.795566 7.468144 7.432800 8.021167 6.170974 5.673841 5.649653 1.771407 0.000000 4.758208 4.874990 7.023242 4.005685 6.120956 2.765438 6.586426 7.964003 5.077583 2.726925 3.676597 2.150580 1.082680 3.390369 3.391541 2.142980 3.873281 7.045737 4.242357 3.777830 3.376723 5.217632 4.839362 5.453591 7.657377 5.203844 5.522700 2.397014 3.594092 0.000000 7.551168 4.872272 10.255466 3.260401 5.520256 4.809257 5.226051 6.486204 5.476264 2.727563 4.434223 2.155886 3.393197 1.084970 6.015255 3.873775 2.139999 6.269572 7.232432 6.266329 3.376664 8.431322 7.606524 8.574731 5.846930 5.699088 6.419532 3.776123 2.647236 4.291804 0.000000 6.847310 2.872025 7.438054 5.847371 7.639844 4.659337 7.765606 9.544733 6.630258 4.679784 5.475959 3.411584 2.156648 3.871780 4.884972 1.082955 3.407703 8.770977 5.870710 4.522429 2.153326 6.466576 5.255638 6.179710 8.935780 6.387610 7.229408 4.714395 5.415956 2.474183 4.956715 0.000000 9.013972 2.870863 10.544032 5.358329 7.159346 6.095905 6.640897 8.341887 6.933947 4.677585 6.006041 3.413023 3.873506 2.155517 6.965569 3.407078 1.082886 8.152347 8.292215 6.739599 2.154892 9.256010 7.876856 9.053493 7.432397 6.790585 7.930199 5.543528 4.837056 4.956154 2.470532 4.299761 0.000000 5.118349 10.398286 8.782383 3.814814 2.134817 4.677805 3.240474 2.154014 2.851883 5.510691 3.635394 6.548016 7.289008 7.109140 5.271433 8.412160 8.251946 1.079272 5.541512 6.165054 8.825771 6.584118 7.118654 7.288579 3.161695 3.769465 2.630809 5.608468 5.881963 7.177257 6.852452 9.102346 8.841339 0.000000 4.879722 5.555857 4.881508 4.561138 4.710308 2.646254 4.977354 6.864714 3.502136 4.755756 3.187004 4.222708 3.697141 4.853723 2.143055 3.906143 5.020831 5.973383 3.380510 1.083668 4.572450 3.874329 2.148046 3.382570 6.288559 2.849355 3.985186 4.795070 5.820908 3.650553 5.568651 4.029980 5.821690 6.337339 0.000000 2.848393 9.857474 2.872295 7.034681 6.815050 4.593953 7.867856 8.709410 5.471410 7.227077 5.424648 7.519398 6.878911 8.716536 3.418668 7.568462 9.281384 7.424918 2.150610 3.872528 8.745832 1.081797 3.408726 2.158002 8.881223 5.444586 4.794736 6.524009 8.193619 6.032593 9.356903 7.366348 10.267589 7.040420 4.956087 0.000000 5.622217 7.030929 2.877828 6.875840 6.512455 4.581799 6.872068 8.654356 5.238514 7.055942 5.283417 6.546940 5.743274 7.232278 3.413506 5.706890 7.212839 7.690410 3.861467 2.149469 6.480241 3.405665 1.082562 2.154821 8.155166 4.458094 5.319541 6.881896 8.143976 5.449477 8.013109 5.395713 7.975562 7.916648 2.478837 4.303440 0.000000 8.390761 9.593377 10.714798 4.866203 3.134655 6.484620 2.100418 2.155505 4.475552 6.559917 5.259683 6.958759 7.954695 6.687643 7.205178 8.623408 7.456449 3.143981 8.122356 7.436554 8.379824 9.102115 8.485986 9.248963 1.079342 4.655186 5.169459 7.278409 6.777024 8.392127 6.116577 9.490981 7.542341 4.174613 6.991129 9.883512 8.865694 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1456991 0.1205697 0.0801723 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= 668 668 668 668 668 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 2641.2536089986 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 -0.0454744086 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 2671.4687453570 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 -0.0471231933 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 2638.8412797515 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 -0.0457445242 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 2645.4768325250 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 -0.0458879223 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 2646.2999784512 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 -0.0459549218 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 2645.9758380956 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 -0.0460419252 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 2641.4361495370 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 -0.0457495165 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 2638.8465126285 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 -0.0456033044 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 2634.7306579658 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 -0.0453664562 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 2631.6201909320 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 -0.0452055151 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 2635.3903008310 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 -0.0453814274 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 2638.7502166015 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 -0.0455725040 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 2637.4425690826 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 -0.0454781635 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 2636.7176273336 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 -0.0454364327 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 2633.5378554463 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 -0.0451953878 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 2636.9918358881 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 -0.0454157889 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 2637.0732701157 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 -0.0453739877 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 2638.3263869210 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 -0.0454086454 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 2642.7597529367 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 -0.0456846632 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 2638.4289964623 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 -0.0454405262 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 2637.6369997177 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 -0.0453955988 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 2638.1539914779 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 -0.0453831454 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 2638.2853964662 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 -0.0454171019 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 2637.7575980193 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 -0.0453973422 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 2637.6720451736 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 -0.0453961105 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 2638.2361380163 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 -0.0454109869 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 2638.4376299571 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 -0.0454180658 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 2637.8935131069 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 -0.0454024389 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 2638.6392260023 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 -0.0454317006 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 2638.7082852453 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 -0.0454357587 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 2637.9466787515 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 -0.0454045967 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 2638.7411105875 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 -0.0454384976 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 2638.8007244269 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 -0.0454430982 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 2637.9780576379 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 -0.0454061914 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 2638.7638913617 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 -0.0454402415 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.50D-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= 668 667 667 668 668 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19672528923 -2653.39738601484 -0.200660725616 -2653.72604653142 -0.328660516573 -2653.77241047226 -0.046363940839 -2653.80030385620 -0.027893383944 -2653.80094810338 -0.000644247178 -2653.80107026302 -0.000122159647 -2653.80107970433 -0.000009441305 -2653.80108032449 -0.000000620165 -2653.80108053397 -0.000000209476 -2653.80108054108 -0.000000007107 -2653.80108054285 -0.000000001778 -2653.80108054306 -0.000000000202 -2653.80108054285 0.000000000205 -2653.80108054257 0.000000000284 -2653.80108054298 -0.000000000414 -2653.80108054 16 2.647013919229e+03 -1.164880224260e+04 3.654015309259e+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. -2.30035449e-01 2.91071721e-01 5.03939791e-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 -0.007151240 -0.010736376 -0.007653439 0.008389815 0.011522399 0.005769400 -0.006781614 0.013901639 -0.000686928 0.000423860 -0.012467058 0.002089192 -0.003871896 0.008136003 -0.007368101 0.005335867 0.002529903 -0.006436257 0.010703483 0.005703016 0.014516746 -0.006422227 -0.014338422 0.000755730 -0.002333420 0.008739957 -0.000437007 0.003998642 -0.001238267 -0.006066761 -0.002383597 -0.001748988 0.003728593 0.000810573 -0.001593227 -0.001765869 -0.001484861 0.000802510 -0.004580490 0.000380438 -0.003735354 0.002893394 -0.000390883 0.001774279 0.001737568 -0.000017497 0.003829124 -0.003577680 0.002029337 -0.001453105 0.004674703 -0.009088452 0.003600312 -0.013343694 0.001757546 0.005586845 0.001722655 0.004699528 0.001291282 0.002696377 -0.004475326 -0.005622710 -0.002761048 -0.004550502 0.000898528 -0.002559152 0.002986158 0.003010018 0.002933868 0.003235868 -0.007080214 0.000263240 0.002657409 -0.012532410 0.012173671 0.001013296 0.000262050 0.000556853 -0.000327238 -0.000372632 -0.000909768 -0.000854594 0.000724347 -0.000063722 0.000532937 -0.001171270 0.000739765 -0.000837965 -0.000062409 -0.000701255 -0.000204941 -0.000860928 0.000284405 0.000399392 0.001191943 -0.000138979 0.000785784 0.000394188 0.000898604 0.000494118 0.000773891 -0.000228792 0.000844885 -0.000685926 0.000424041 -0.000511786 0.000025787 -0.000416541 -0.000012122 0.001274227 0.000297940 0.000221224 -0.000272951 0.000538738 0.014516746 0.004952769 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80529264600 -2653.80650496004 -0.001212314039 -2653.80650601699 -0.000001056947 -2653.80651586414 -0.000009847154 -2653.80651798160 -0.000002117459 -2653.80651809683 -0.000000115226 -2653.80651812062 -0.000000023799 -2653.80651812155 -0.000000000930 -2653.80651812193 -0.000000000376 -2653.80651812134 0.000000000591 -2653.80651812159 -0.000000000251 -2653.80651812155 0.000000000035 -2653.80651812 12 2.646208897356e+03 -1.153771155625e+04 3.598985683951e+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) PT383854.600S Fri Jul 23 05:44:00 2021 3.28371268e-01 1.78554753e-02 6.45048699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8065181 3.632E-9 5.071E-6 1.2732261,-5.5365865,4.2633604,-8.460184,0.3374152,7.808907 C01 [X(C17H13Cl3N4S1)] -0.1871237 -0.0809507 -0.6947417 -0.000000593 0.000009627 0.000002342 0.000001454 -0.000007378 0.000005056 0.000003290 0.000004798 0.000015678 -0.000001817 0.000001123 -0.000008177 0.000000033 -0.000001920 -0.000004821 -0.000000428 0.000003402 0.000002972 -0.000001792 -0.000006961 -0.000008159 -0.000000820 -0.000005050 -0.000011607 -0.000000166 -0.000002511 -0.000001069 -0.000002612 0.000002707 -0.000002927 0.000000273 0.000001646 -0.000005965 0.000000315 0.000000675 -0.000003573 -0.000000388 0.000001057 0.000001216 -0.000000385 -0.000003540 -0.000004161 0.000001167 0.000002694 0.000003450 0.000000765 -0.000000707 0.000003253 -0.000000382 -0.000006027 -0.000001668 -0.000003812 -0.000001512 -0.000009214 -0.000000885 0.000007658 0.000004277 0.000001906 -0.000000267 0.000006155 0.000001439 -0.000003679 0.000002610 0.000002239 0.000005440 0.000007567 0.000001358 0.000002340 0.000010395 0.000002460 0.000006153 0.000012623 -0.000002087 -0.000007856 -0.000008037 -0.000000696 -0.000002709 0.000000084 0.000000736 0.000002218 -0.000001495 -0.000001282 0.000005852 -0.000004672 -0.000002260 0.000002410 -0.000008148 0.000000244 0.000004498 0.000001634 -0.000001171 -0.000004407 -0.000007260 0.000001415 0.000000322 0.000006262 0.000000096 -0.000008314 -0.000002657 -0.000002097 0.000001388 -0.000009040 0.000001752 -0.000001806 0.000006002 0.000000941 0.000010581 0.000009487 0.000003130 -0.000001165 0.000012514 -0.000001341 -0.000010779 -0.000010924 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization imibenconazole_cis CONF127 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF127 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF127/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 1.7608 1.7686 1.7648 1.8483 1.7723 1.3609 1.4497 1.3482 1.2695 1.4017 1.3199 1.3227 1.3631 1.5276 1.0902 1.0917 1.5056 1.0891 1.0922 1.3976 1.3996 1.3941 1.0827 1.3916 1.085 1.4024 1.4024 1.3898 1.083 1.3919 1.0829 1.0793 1.391 1.3894 1.0837 1.3895 1.0818 1.3913 1.0826 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0656 121.4646 109.5956 128.934 122.8153 102.6687 103.036 115.2452 107.9703 108.2564 108.8617 108.325 107.9663 113.63 107.9623 102.924 111.9759 111.2565 108.6043 120.568 116.308 123.1171 120.7509 120.5162 118.7327 121.0106 119.7039 119.2841 121.1069 119.8549 119.0375 121.4601 120.5549 117.7217 118.8432 120.5495 120.6066 118.7662 120.6591 120.5747 110.0531 122.7665 127.1804 119.423 118.6652 121.9115 121.3852 118.531 120.0826 119.2891 119.1724 121.5384 118.4932 120.3369 121.1698 119.0482 120.3042 120.6473 119.0032 119.5612 121.4354 114.6465 121.8771 123.4754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.5465 -52.2897 -167.0288 7.3588 -173.564 -179.136 0.065 87.442 -34.4752 -151.12 -91.5904 146.4924 29.8476 -0.0624 179.9922 179.0615 -0.8839 -176.9621 4.0256 -101.5943 84.4352 -0.0484 -179.7064 0.0303 179.9727 0.0128 179.6647 0.7614 179.8128 122.1976 -58.7511 -120.6395 58.4119 -111.977 68.1453 10.6755 -169.2022 132.4192 -47.4585 179.9752 0.4149 -0.1449 -179.7052 -179.8 -0.1098 0.3198 -179.99 -0.2624 -179.9377 179.2997 -0.3756 -0.0814 179.9734 -179.7741 0.2808 5.3015 -174.9137 179.4366 -0.7787 174.9887 -4.6081 0.7981 -178.7988 -179.6017 0.5127 0.0734 -179.8122 179.7712 -0.3431 -0.2836 179.6022 -179.8905 0.0705 0.3232 -179.7158 -0.3673 179.838 179.2234 -0.5713 179.955 0.1388 -0.0058 -179.822 -179.9318 -0.1166 -0.1378 179.6774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00175 0.00334 0.00491 0.00649 0.00964 0.01466 0.01608 0.01712 0.01718 0.01733 0.01817 0.02028 0.02163 0.02215 0.02383 0.02416 0.02473 0.02515 0.02574 0.02602 0.02707 0.02867 0.02886 0.02908 0.02919 0.03378 0.03693 0.03724 0.04768 0.04948 0.05015 0.05790 0.07047 0.07284 0.09134 0.09414 0.10945 0.11154 0.11249 0.11523 0.11663 0.11725 0.11863 0.12113 0.12587 0.12784 0.13283 0.14587 0.15145 0.15360 0.15542 0.16528 0.17128 0.17377 0.18067 0.18297 0.18657 0.19214 0.19388 0.19520 0.20156 0.20590 0.21206 0.21555 0.22827 0.23355 0.24902 0.24924 0.25357 0.25421 0.29276 0.30789 0.31069 0.31825 0.31896 0.33735 0.34087 0.34338 0.34579 0.34969 0.35527 0.35791 0.35960 0.36114 0.36129 0.36143 0.36356 0.36932 0.37233 0.37569 0.38732 0.40193 0.41100 0.41535 0.41849 0.44138 0.44452 0.46020 0.46249 0.46278 0.46578 0.48318 0.49971 0.50409 0.50536 0.55569 0.73783 Angle between quadratic step and forces= 66.42 degrees. 1 2 0.00107152 0.00000065 0.00000038 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 3.32746 3.34226 3.33490 3.49275 3.34915 2.57180 2.73953 2.54771 2.39894 2.64881 2.49423 2.49954 2.57596 2.88678 2.06027 2.06306 2.84521 2.05802 2.06394 2.64104 2.64483 2.63450 2.04597 2.62983 2.05030 2.65018 2.65009 2.62628 2.04649 2.63038 2.04636 2.03953 2.62855 2.62555 2.04784 2.62577 2.04430 2.62920 2.04575 2.03966 1.76393 2.11996 1.91280 2.25032 2.14353 1.79191 1.79832 2.01141 1.88444 1.88943 1.90000 1.89063 1.88437 1.98322 1.88430 1.79636 1.95435 1.94179 1.89550 2.10431 2.02996 2.14880 2.10750 2.10341 2.07228 2.11203 2.08923 2.08190 2.11371 2.09186 2.07760 2.11988 2.10408 2.05463 2.07420 2.10399 2.10498 2.07286 2.10590 2.10443 1.92079 2.14268 2.21972 2.08432 2.07110 2.12776 2.11857 2.06876 2.09584 2.08199 2.07995 2.12124 2.06810 2.10028 2.11481 2.07778 2.09970 2.10569 2.07700 2.08674 2.11945 2.00096 2.12716 2.15505 1.26617 -0.91263 -2.91520 0.12844 -3.02926 -3.12651 0.00113 1.52615 -0.60171 -2.63754 -1.59855 2.55678 0.52094 -0.00109 3.14146 3.12521 -0.01543 -3.08857 0.07026 -1.77316 1.47367 -0.00084 -3.13647 0.00053 3.14112 0.00022 3.13574 0.01329 3.13832 2.13275 -1.02540 -2.10556 1.01948 -1.95437 1.18936 0.18632 -2.95314 2.31115 -0.82831 3.14116 0.00724 -0.00253 -3.13645 -3.13810 -0.00192 0.00558 -3.14142 -0.00458 -3.14051 3.12937 -0.00655 -0.00142 3.14113 -3.13765 0.00490 0.09253 -3.05282 3.13176 -0.01359 3.05413 -0.08043 0.01393 -3.12063 -3.13464 0.00895 0.00128 -3.13832 3.13760 -0.00599 -0.00495 3.13465 -3.13968 0.00123 0.00564 -3.13663 -0.00641 3.13877 3.12804 -0.00997 3.14081 0.00242 -0.00010 -3.13849 -3.14040 -0.00204 -0.00240 3.13596 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00005 -0.00005 -0.00005 0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00008 -0.00009 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00014 -0.00015 -0.00015 0.00008 0.00017 0.00002 0.00000 -0.00031 -0.00029 -0.00027 -0.00029 -0.00026 -0.00024 -0.00001 -0.00000 -0.00003 -0.00002 -0.00017 -0.00026 0.00171 0.00162 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00050 0.00059 0.00054 0.00062 0.00052 0.00060 -0.00010 -0.00012 -0.00008 -0.00010 -0.00009 -0.00011 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00007 0.00012 0.00000 -0.00001 -0.00008 -0.00010 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00006 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00006 0.00006 0.00005 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00005 -0.00005 -0.00005 0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00008 -0.00009 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00014 -0.00015 -0.00015 0.00008 0.00017 0.00002 0.00000 -0.00031 -0.00029 -0.00027 -0.00029 -0.00026 -0.00024 -0.00001 -0.00000 -0.00003 -0.00002 -0.00017 -0.00026 0.00171 0.00162 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00050 0.00059 0.00054 0.00062 0.00052 0.00060 -0.00010 -0.00012 -0.00008 -0.00010 -0.00009 -0.00011 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00007 0.00012 0.00000 -0.00001 -0.00008 -0.00010 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00006 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00006 0.00006 0.00005 3.32747 3.34226 3.33490 3.49275 3.34913 2.57179 2.73952 2.54771 2.39894 2.64883 2.49423 2.49954 2.57596 2.88677 2.06028 2.06305 2.84522 2.05803 2.06395 2.64104 2.64483 2.63450 2.04597 2.62983 2.05030 2.65017 2.65008 2.62628 2.04649 2.63039 2.04636 2.03953 2.62855 2.62555 2.04783 2.62577 2.04430 2.62920 2.04574 2.03966 1.76393 2.11996 1.91281 2.25031 2.14348 1.79191 1.79832 2.01142 1.88449 1.88938 1.89994 1.89068 1.88435 1.98322 1.88431 1.79635 1.95434 1.94179 1.89550 2.10433 2.02998 2.14875 2.10749 2.10341 2.07228 2.11203 2.08923 2.08190 2.11371 2.09186 2.07760 2.11995 2.10399 2.05465 2.07420 2.10399 2.10498 2.07286 2.10590 2.10442 1.92078 2.14268 2.21972 2.08431 2.07112 2.12775 2.11856 2.06875 2.09585 2.08199 2.07995 2.12124 2.06809 2.10029 2.11481 2.07779 2.09970 2.10569 2.07700 2.08673 2.11945 2.00096 2.12716 2.15505 1.26603 -0.91278 -2.91535 0.12852 -3.02909 -3.12649 0.00114 1.52584 -0.60199 -2.63781 -1.59884 2.55651 0.52069 -0.00110 3.14146 3.12519 -0.01545 -3.08874 0.07000 -1.77145 1.47530 -0.00084 -3.13647 0.00054 3.14112 0.00021 3.13574 0.01379 3.13891 2.13329 -1.02478 -2.10504 1.02008 -1.95446 1.18924 0.18624 -2.95324 2.31107 -0.82842 3.14113 0.00722 -0.00254 -3.13645 -3.13806 -0.00189 0.00560 -3.14142 -0.00459 -3.14050 3.12936 -0.00656 -0.00143 3.14112 -3.13764 0.00490 0.09252 -3.05278 3.13183 -0.01347 3.05413 -0.08044 0.01385 -3.12072 -3.13463 0.00896 0.00128 -3.13831 3.13760 -0.00599 -0.00495 3.13465 -3.13970 0.00122 0.00558 -3.13669 -0.00641 3.13877 3.12805 -0.00995 3.14078 0.00239 -0.00013 -3.13852 -3.14034 -0.00197 -0.00235 3.13602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004786 0.001072 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.047858e-09 Optimization completed on the basis of negligible forces. -- 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 1.7608 1.7686 1.7648 1.8483 1.7723 1.3609 1.4497 1.3482 1.2695 1.4017 1.3199 1.3227 1.3631 1.5276 1.0902 1.0917 1.5056 1.0891 1.0922 1.3976 1.3996 1.3941 1.0827 1.3916 1.085 1.4024 1.4024 1.3898 1.083 1.3919 1.0829 1.0793 1.391 1.3894 1.0837 1.3895 1.0818 1.3913 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0656 121.4646 109.5956 128.934 122.8153 102.6687 103.036 115.2452 107.9703 108.2564 108.8617 108.325 107.9663 113.63 107.9623 102.924 111.9759 111.2565 108.6043 120.568 116.308 123.1171 120.7509 120.5162 118.7327 121.0106 119.7039 119.2841 121.1069 119.8549 119.0375 121.4601 120.5549 117.7217 118.8432 120.5495 120.6066 118.7662 120.6591 120.5747 110.0531 122.7665 127.1804 119.423 118.6652 121.9115 121.3852 118.531 120.0826 119.2891 119.1724 121.5384 118.4932 120.3369 121.1698 119.0482 120.3042 120.6473 119.0032 119.5612 121.4354 114.6465 121.8771 123.4754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.5465 -52.2897 -167.0288 7.3588 -173.564 -179.136 0.065 87.442 -34.4752 -151.12 -91.5904 146.4924 29.8476 -0.0624 179.9922 179.0615 -0.8839 -176.9621 4.0256 -101.5943 84.4352 -0.0484 -179.7064 0.0303 179.9727 0.0128 179.6647 0.7614 179.8128 122.1976 -58.7511 -120.6395 58.4119 -111.977 68.1453 10.6755 -169.2022 132.4192 -47.4585 179.9752 0.4149 -0.1449 -179.7052 -179.8 -0.1098 0.3198 -179.99 -0.2624 -179.9377 179.2997 -0.3756 -0.0814 179.9734 -179.7741 0.2808 5.3015 -174.9137 179.4366 -0.7787 174.9887 -4.6081 0.7981 -178.7988 -179.6017 0.5127 0.0734 -179.8122 179.7712 -0.3431 -0.2836 179.6022 -179.8905 0.0705 0.3232 -179.7158 -0.3673 179.838 179.2234 -0.5713 179.955 0.1388 -0.0058 -179.822 -179.9318 -0.1166 -0.1378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2638.7638913617 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 -0.0454402415 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.292433 0.000000 5.429926 9.559600 0.000000 4.870632 7.002229 8.511990 0.000000 5.282752 8.624691 7.982762 2.944546 0.000000 3.020560 6.623250 5.958548 2.653479 3.701459 0.000000 6.500210 8.288185 8.695258 3.421155 1.360939 4.491292 0.000000 6.956587 10.251787 10.024166 4.196604 2.188621 5.707389 2.258507 0.000000 4.110152 7.970264 6.639866 2.806146 1.449694 2.462560 2.452226 3.602282 0.000000 5.073936 6.058910 8.694778 1.848285 4.712454 2.870517 5.128206 6.032340 4.238519 0.000000 3.657166 7.020280 6.785125 1.772293 2.514805 1.269465 3.319415 4.463751 1.527620 2.795463 0.000000 5.826317 4.553302 8.524989 2.813168 5.325690 3.201012 5.480194 6.831299 4.739752 1.505621 3.359128 0.000000 5.590443 4.025998 7.663173 3.820994 6.024198 3.147817 6.273411 7.782481 5.145220 2.524269 3.775391 1.397580 0.000000 7.107038 4.023583 9.487129 3.397908 5.686434 4.309285 5.505368 6.968136 5.366664 2.523050 4.204316 1.399586 2.406803 0.000000 2.737415 7.020653 4.560087 3.986707 4.301644 1.401688 5.118673 6.427796 2.866799 4.225597 2.346251 4.338315 3.926864 5.407024 0.000000 6.696556 2.732137 7.872705 4.982085 6.931575 4.218042 6.991580 8.726971 6.056400 3.810656 4.848111 2.429898 1.394119 2.788830 4.724915 0.000000 8.014316 2.732329 9.668949 4.660050 6.633923 5.148021 6.301699 7.999187 6.243749 3.808590 5.188962 2.430651 2.790628 1.391648 6.019091 2.427483 0.000000 5.646491 9.806963 8.882804 3.506893 1.348188 4.614426 2.213701 1.322699 2.525013 5.326388 3.432599 6.197783 7.008272 6.579155 5.267572 8.029633 7.651090 0.000000 1.760819 8.238722 4.013850 4.917212 5.052591 2.446089 6.071338 7.052052 3.648088 5.134891 3.323193 5.461715 4.991790 6.643241 1.402413 5.841328 7.312047 5.787021 0.000000 4.028157 6.422982 4.022931 4.788959 4.824118 2.435142 5.353710 7.012619 3.452524 4.999330 3.193920 4.711023 4.114141 5.560141 1.402365 4.510391 5.867262 5.976210 2.400648 0.000000 7.815638 1.768648 8.901206 5.305656 7.185033 5.089195 6.985475 8.804767 6.533543 4.290279 5.442545 2.784663 2.396743 2.395533 5.705451 1.389768 1.391939 8.297961 6.942273 5.380882 0.000000 2.717541 8.862587 2.724502 6.252113 6.080554 3.724062 7.043858 8.087796 4.679809 6.453494 4.589314 6.630578 5.986660 7.772263 2.442106 6.630769 8.289016 6.834825 1.390968 2.790745 7.759825 0.000000 4.539675 7.183848 2.733639 6.146679 5.885982 3.711244 6.425113 8.049698 4.522520 6.341251 4.490662 6.016873 5.265317 6.856036 2.434428 5.477847 7.030122 6.993729 2.778912 1.389381 6.382149 2.425478 0.000000 4.006626 8.373948 1.764753 6.755261 6.426619 4.194164 7.180527 8.524708 5.027991 6.950816 5.041938 6.847404 6.084039 7.844513 2.795338 6.455653 8.146799 7.361429 2.389465 2.396521 7.496971 1.389496 1.391313 0.000000 7.337145 9.344346 9.859284 4.087925 2.093361 5.575843 1.319888 1.363141 3.487958 5.869645 4.335640 6.387182 7.328073 6.320862 6.282503 8.102798 7.192888 2.102636 7.129475 6.626432 8.023109 8.130968 7.685540 8.362969 0.000000 4.626452 7.583472 6.127641 3.527095 2.065313 2.771373 2.582706 4.201082 1.090249 4.785094 2.144556 4.968021 5.203176 5.483291 2.814157 5.895971 6.143161 3.305033 3.747041 2.932382 6.314565 4.555497 3.900299 4.599176 3.796461 0.000000 3.467757 8.822366 6.236755 3.511760 2.070043 2.761615 3.284883 3.936991 1.091724 4.847151 2.138734 5.493150 5.778969 6.274448 2.854526 6.753625 7.182323 2.693059 3.202114 3.636122 7.377956 4.154151 4.495829 4.698575 4.128549 1.764876 0.000000 4.276043 6.547270 8.208056 2.417380 5.063791 2.600772 5.709582 6.492844 4.375112 1.089060 2.875120 2.163367 2.642656 3.427913 3.853898 4.031968 4.588513 5.615877 4.528708 4.814610 4.806834 5.845884 6.068543 6.489288 6.485215 4.976142 4.763545 0.000000 5.874155 6.535390 9.765750 2.347772 5.286287 3.915439 5.626021 6.266597 5.045961 1.092192 3.699368 2.156880 3.312467 2.766629 5.286552 4.498343 4.108811 5.711119 6.127409 6.088876 4.795566 7.468144 7.432800 8.021167 6.170974 5.673841 5.649653 1.771407 0.000000 4.758208 4.874990 7.023242 4.005685 6.120956 2.765438 6.586426 7.964003 5.077583 2.726925 3.676597 2.150580 1.082680 3.390369 3.391541 2.142980 3.873281 7.045737 4.242357 3.777830 3.376723 5.217632 4.839362 5.453591 7.657377 5.203844 5.522700 2.397014 3.594092 0.000000 7.551168 4.872272 10.255466 3.260401 5.520256 4.809257 5.226051 6.486204 5.476264 2.727563 4.434223 2.155886 3.393197 1.084970 6.015255 3.873775 2.139999 6.269572 7.232432 6.266329 3.376664 8.431322 7.606524 8.574731 5.846930 5.699088 6.419532 3.776123 2.647236 4.291804 0.000000 6.847310 2.872025 7.438054 5.847371 7.639844 4.659337 7.765606 9.544733 6.630258 4.679784 5.475959 3.411584 2.156648 3.871780 4.884972 1.082955 3.407703 8.770977 5.870710 4.522429 2.153326 6.466576 5.255638 6.179710 8.935780 6.387610 7.229408 4.714395 5.415956 2.474183 4.956715 0.000000 9.013972 2.870863 10.544032 5.358329 7.159346 6.095905 6.640897 8.341887 6.933947 4.677585 6.006041 3.413023 3.873506 2.155517 6.965569 3.407078 1.082886 8.152347 8.292215 6.739599 2.154892 9.256010 7.876856 9.053493 7.432397 6.790585 7.930199 5.543528 4.837056 4.956154 2.470532 4.299761 0.000000 5.118349 10.398286 8.782383 3.814814 2.134817 4.677805 3.240474 2.154014 2.851883 5.510691 3.635394 6.548016 7.289008 7.109140 5.271433 8.412160 8.251946 1.079272 5.541512 6.165054 8.825771 6.584118 7.118654 7.288579 3.161695 3.769465 2.630809 5.608468 5.881963 7.177257 6.852452 9.102346 8.841339 0.000000 4.879722 5.555857 4.881508 4.561138 4.710308 2.646254 4.977354 6.864714 3.502136 4.755756 3.187004 4.222708 3.697141 4.853723 2.143055 3.906143 5.020831 5.973383 3.380510 1.083668 4.572450 3.874329 2.148046 3.382570 6.288559 2.849355 3.985186 4.795070 5.820908 3.650553 5.568651 4.029980 5.821690 6.337339 0.000000 2.848393 9.857474 2.872295 7.034681 6.815050 4.593953 7.867856 8.709410 5.471410 7.227077 5.424648 7.519398 6.878911 8.716536 3.418668 7.568462 9.281384 7.424918 2.150610 3.872528 8.745832 1.081797 3.408726 2.158002 8.881223 5.444586 4.794736 6.524009 8.193619 6.032593 9.356903 7.366348 10.267589 7.040420 4.956087 0.000000 5.622217 7.030929 2.877828 6.875840 6.512455 4.581799 6.872068 8.654356 5.238514 7.055942 5.283417 6.546940 5.743274 7.232278 3.413506 5.706890 7.212839 7.690410 3.861467 2.149469 6.480241 3.405665 1.082562 2.154821 8.155166 4.458094 5.319541 6.881896 8.143976 5.449477 8.013109 5.395713 7.975562 7.916648 2.478837 4.303440 0.000000 8.390761 9.593377 10.714798 4.866203 3.134655 6.484620 2.100418 2.155505 4.475552 6.559917 5.259683 6.958759 7.954695 6.687643 7.205178 8.623408 7.456449 3.143981 8.122356 7.436554 8.379824 9.102115 8.485986 9.248963 1.079342 4.655186 5.169459 7.278409 6.777024 8.392127 6.116577 9.490981 7.542341 4.174613 6.991129 9.883512 8.865694 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1456991 0.1205697 0.0801723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.50D-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= 668 667 667 668 668 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80651812187 -2653.80651812 1 2.646208897472e+03 -1.153771155861e+04 3.598985686195e+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= 740000000 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= 3.35D+02 4.97D+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= 7.48D+01 1.11D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.39D-01 5.76D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.28D-03 3.99D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.01D-05 2.07D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.19D-08 1.02D-05. 64 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 3.97D-11 5.60D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 5.24D-14 2.73D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 8.66D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 752 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.674 44.089 423.741 31.976 -55.661 325.171 448.061 51.233 479.512 47.460 -69.427 389.300 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT114314.800S Fri Jul 23 07:43:11 2021 3.28371546e-01 1.78553691e-02 6.45048931e-01 4.05673914e+02 4.40887389e+01 4.23741031e+02 3.19757069e+01 -5.56605546e+01 3.25171181e+02 -8.1944 -2.4263 -0.0015 -0.0009 -0.0008 7.7241 9.0356 13.0193 22.9175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1610 11.5360 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AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF127 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 2638.7638913617 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 -0.0454402415 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.292433 0.000000 5.429926 9.559600 0.000000 4.870632 7.002229 8.511990 0.000000 5.282752 8.624691 7.982762 2.944546 0.000000 3.020560 6.623250 5.958548 2.653479 3.701459 0.000000 6.500210 8.288185 8.695258 3.421155 1.360939 4.491292 0.000000 6.956587 10.251787 10.024166 4.196604 2.188621 5.707389 2.258507 0.000000 4.110152 7.970264 6.639866 2.806146 1.449694 2.462560 2.452226 3.602282 0.000000 5.073936 6.058910 8.694778 1.848285 4.712454 2.870517 5.128206 6.032340 4.238519 0.000000 3.657166 7.020280 6.785125 1.772293 2.514805 1.269465 3.319415 4.463751 1.527620 2.795463 0.000000 5.826317 4.553302 8.524989 2.813168 5.325690 3.201012 5.480194 6.831299 4.739752 1.505621 3.359128 0.000000 5.590443 4.025998 7.663173 3.820994 6.024198 3.147817 6.273411 7.782481 5.145220 2.524269 3.775391 1.397580 0.000000 7.107038 4.023583 9.487129 3.397908 5.686434 4.309285 5.505368 6.968136 5.366664 2.523050 4.204316 1.399586 2.406803 0.000000 2.737415 7.020653 4.560087 3.986707 4.301644 1.401688 5.118673 6.427796 2.866799 4.225597 2.346251 4.338315 3.926864 5.407024 0.000000 6.696556 2.732137 7.872705 4.982085 6.931575 4.218042 6.991580 8.726971 6.056400 3.810656 4.848111 2.429898 1.394119 2.788830 4.724915 0.000000 8.014316 2.732329 9.668949 4.660050 6.633923 5.148021 6.301699 7.999187 6.243749 3.808590 5.188962 2.430651 2.790628 1.391648 6.019091 2.427483 0.000000 5.646491 9.806963 8.882804 3.506893 1.348188 4.614426 2.213701 1.322699 2.525013 5.326388 3.432599 6.197783 7.008272 6.579155 5.267572 8.029633 7.651090 0.000000 1.760819 8.238722 4.013850 4.917212 5.052591 2.446089 6.071338 7.052052 3.648088 5.134891 3.323193 5.461715 4.991790 6.643241 1.402413 5.841328 7.312047 5.787021 0.000000 4.028157 6.422982 4.022931 4.788959 4.824118 2.435142 5.353710 7.012619 3.452524 4.999330 3.193920 4.711023 4.114141 5.560141 1.402365 4.510391 5.867262 5.976210 2.400648 0.000000 7.815638 1.768648 8.901206 5.305656 7.185033 5.089195 6.985475 8.804767 6.533543 4.290279 5.442545 2.784663 2.396743 2.395533 5.705451 1.389768 1.391939 8.297961 6.942273 5.380882 0.000000 2.717541 8.862587 2.724502 6.252113 6.080554 3.724062 7.043858 8.087796 4.679809 6.453494 4.589314 6.630578 5.986660 7.772263 2.442106 6.630769 8.289016 6.834825 1.390968 2.790745 7.759825 0.000000 4.539675 7.183848 2.733639 6.146679 5.885982 3.711244 6.425113 8.049698 4.522520 6.341251 4.490662 6.016873 5.265317 6.856036 2.434428 5.477847 7.030122 6.993729 2.778912 1.389381 6.382149 2.425478 0.000000 4.006626 8.373948 1.764753 6.755261 6.426619 4.194164 7.180527 8.524708 5.027991 6.950816 5.041938 6.847404 6.084039 7.844513 2.795338 6.455653 8.146799 7.361429 2.389465 2.396521 7.496971 1.389496 1.391313 0.000000 7.337145 9.344346 9.859284 4.087925 2.093361 5.575843 1.319888 1.363141 3.487958 5.869645 4.335640 6.387182 7.328073 6.320862 6.282503 8.102798 7.192888 2.102636 7.129475 6.626432 8.023109 8.130968 7.685540 8.362969 0.000000 4.626452 7.583472 6.127641 3.527095 2.065313 2.771373 2.582706 4.201082 1.090249 4.785094 2.144556 4.968021 5.203176 5.483291 2.814157 5.895971 6.143161 3.305033 3.747041 2.932382 6.314565 4.555497 3.900299 4.599176 3.796461 0.000000 3.467757 8.822366 6.236755 3.511760 2.070043 2.761615 3.284883 3.936991 1.091724 4.847151 2.138734 5.493150 5.778969 6.274448 2.854526 6.753625 7.182323 2.693059 3.202114 3.636122 7.377956 4.154151 4.495829 4.698575 4.128549 1.764876 0.000000 4.276043 6.547270 8.208056 2.417380 5.063791 2.600772 5.709582 6.492844 4.375112 1.089060 2.875120 2.163367 2.642656 3.427913 3.853898 4.031968 4.588513 5.615877 4.528708 4.814610 4.806834 5.845884 6.068543 6.489288 6.485215 4.976142 4.763545 0.000000 5.874155 6.535390 9.765750 2.347772 5.286287 3.915439 5.626021 6.266597 5.045961 1.092192 3.699368 2.156880 3.312467 2.766629 5.286552 4.498343 4.108811 5.711119 6.127409 6.088876 4.795566 7.468144 7.432800 8.021167 6.170974 5.673841 5.649653 1.771407 0.000000 4.758208 4.874990 7.023242 4.005685 6.120956 2.765438 6.586426 7.964003 5.077583 2.726925 3.676597 2.150580 1.082680 3.390369 3.391541 2.142980 3.873281 7.045737 4.242357 3.777830 3.376723 5.217632 4.839362 5.453591 7.657377 5.203844 5.522700 2.397014 3.594092 0.000000 7.551168 4.872272 10.255466 3.260401 5.520256 4.809257 5.226051 6.486204 5.476264 2.727563 4.434223 2.155886 3.393197 1.084970 6.015255 3.873775 2.139999 6.269572 7.232432 6.266329 3.376664 8.431322 7.606524 8.574731 5.846930 5.699088 6.419532 3.776123 2.647236 4.291804 0.000000 6.847310 2.872025 7.438054 5.847371 7.639844 4.659337 7.765606 9.544733 6.630258 4.679784 5.475959 3.411584 2.156648 3.871780 4.884972 1.082955 3.407703 8.770977 5.870710 4.522429 2.153326 6.466576 5.255638 6.179710 8.935780 6.387610 7.229408 4.714395 5.415956 2.474183 4.956715 0.000000 9.013972 2.870863 10.544032 5.358329 7.159346 6.095905 6.640897 8.341887 6.933947 4.677585 6.006041 3.413023 3.873506 2.155517 6.965569 3.407078 1.082886 8.152347 8.292215 6.739599 2.154892 9.256010 7.876856 9.053493 7.432397 6.790585 7.930199 5.543528 4.837056 4.956154 2.470532 4.299761 0.000000 5.118349 10.398286 8.782383 3.814814 2.134817 4.677805 3.240474 2.154014 2.851883 5.510691 3.635394 6.548016 7.289008 7.109140 5.271433 8.412160 8.251946 1.079272 5.541512 6.165054 8.825771 6.584118 7.118654 7.288579 3.161695 3.769465 2.630809 5.608468 5.881963 7.177257 6.852452 9.102346 8.841339 0.000000 4.879722 5.555857 4.881508 4.561138 4.710308 2.646254 4.977354 6.864714 3.502136 4.755756 3.187004 4.222708 3.697141 4.853723 2.143055 3.906143 5.020831 5.973383 3.380510 1.083668 4.572450 3.874329 2.148046 3.382570 6.288559 2.849355 3.985186 4.795070 5.820908 3.650553 5.568651 4.029980 5.821690 6.337339 0.000000 2.848393 9.857474 2.872295 7.034681 6.815050 4.593953 7.867856 8.709410 5.471410 7.227077 5.424648 7.519398 6.878911 8.716536 3.418668 7.568462 9.281384 7.424918 2.150610 3.872528 8.745832 1.081797 3.408726 2.158002 8.881223 5.444586 4.794736 6.524009 8.193619 6.032593 9.356903 7.366348 10.267589 7.040420 4.956087 0.000000 5.622217 7.030929 2.877828 6.875840 6.512455 4.581799 6.872068 8.654356 5.238514 7.055942 5.283417 6.546940 5.743274 7.232278 3.413506 5.706890 7.212839 7.690410 3.861467 2.149469 6.480241 3.405665 1.082562 2.154821 8.155166 4.458094 5.319541 6.881896 8.143976 5.449477 8.013109 5.395713 7.975562 7.916648 2.478837 4.303440 0.000000 8.390761 9.593377 10.714798 4.866203 3.134655 6.484620 2.100418 2.155505 4.475552 6.559917 5.259683 6.958759 7.954695 6.687643 7.205178 8.623408 7.456449 3.143981 8.122356 7.436554 8.379824 9.102115 8.485986 9.248963 1.079342 4.655186 5.169459 7.278409 6.777024 8.392127 6.116577 9.490981 7.542341 4.174613 6.991129 9.883512 8.865694 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1456991 0.1205697 0.0801723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.50D-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= 668 667 667 668 668 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80651812175 -2653.80651812 1 2.646208897399e+03 -1.153771155807e+04 3.598985685733e+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. PT1051.800S Fri Jul 23 07:44:22 2021 GINC-CIBELES2-321 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF127 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8065181 RMSD=5.508e-09 Dipole=-0.1871235,-0.0809507,-0.6947414 Quadrupole=1.2732278,-5.5365881,4.2633604,-8.4601836,0.3374165,7.8089066 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.4139478942 -0.0485322533 -3.0136143225 0 5.5396844897 1.8472021739 1.4017257318 0 -3.1824674417 4.9356141275 -1.0007159173 0 0.4442494463 -2.7129289989 -0.1059089695 0 -1.912292714 -2.4880063421 1.645224192 0 -0.3100196227 -0.2829351558 -0.8590090921 0 -1.2850843386 -2.6287457024 2.8447892455 0 -2.4657463575 -4.4873986114 2.3424927382 0 -1.7702981665 -1.2815820568 0.8540276378 0 1.826509942 -2.168426233 -1.2054676955 0 -0.5737629928 -1.2622175237 -0.0954729255 0 2.7514521089 -1.1694635175 -0.5624664488 0 2.8037263696 0.1513205076 -1.0163689419 0 3.5781108862 -1.5485091627 0.5013948699 0 -1.0452914783 0.9103466469 -0.8454874962 0 3.6577541614 1.0808763081 -0.4246515207 0 4.4346367948 -0.63430567 1.1074318742 0 -2.6106206684 -3.6069500614 1.3660938077 0 -2.0128121814 1.1850138859 -1.8228431771 0 -0.7448792226 1.9224159818 0.0776031183 0 4.45958994 0.6749147552 0.6353999569 0 -2.6738475142 2.4075376599 -1.8799458097 0 -1.392458665 3.1510914492 0.0405006814 0 -2.3528714599 3.3791973706 -0.9399725369 0 -1.6472645926 -3.8411409575 3.2203263601 0 -1.6901616921 -0.4374075097 1.5392936323 0 -2.6792064895 -1.1508855515 0.2635479974 0 1.3913716144 -1.7861432459 -2.1277285828 0 2.34564196 -3.1035733923 -1.4265659754 0 2.1675940407 0.4627678101 -1.8352289042 0 3.5524036292 -2.5692592071 0.8682308941 0 3.6914952171 2.1027146809 -0.7817207597 0 5.0708401765 -0.9353413761 1.9303934286 0 -3.1898971839 -3.7239321263 0.4629979875 0 0.014927454 1.7312497624 0.8262592073 0 -3.4193153363 2.5905308288 -2.6422289252 0 -1.1486389897 3.9191251299 0.7634226689 0 -1.3179509924 -4.2708242914 4.1540844916 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_cis CONF127 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 2638.7638913617 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 -0.0454402415 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.292433 0.000000 5.429926 9.559600 0.000000 4.870632 7.002229 8.511990 0.000000 5.282752 8.624691 7.982762 2.944546 0.000000 3.020560 6.623250 5.958548 2.653479 3.701459 0.000000 6.500210 8.288185 8.695258 3.421155 1.360939 4.491292 0.000000 6.956587 10.251787 10.024166 4.196604 2.188621 5.707389 2.258507 0.000000 4.110152 7.970264 6.639866 2.806146 1.449694 2.462560 2.452226 3.602282 0.000000 5.073936 6.058910 8.694778 1.848285 4.712454 2.870517 5.128206 6.032340 4.238519 0.000000 3.657166 7.020280 6.785125 1.772293 2.514805 1.269465 3.319415 4.463751 1.527620 2.795463 0.000000 5.826317 4.553302 8.524989 2.813168 5.325690 3.201012 5.480194 6.831299 4.739752 1.505621 3.359128 0.000000 5.590443 4.025998 7.663173 3.820994 6.024198 3.147817 6.273411 7.782481 5.145220 2.524269 3.775391 1.397580 0.000000 7.107038 4.023583 9.487129 3.397908 5.686434 4.309285 5.505368 6.968136 5.366664 2.523050 4.204316 1.399586 2.406803 0.000000 2.737415 7.020653 4.560087 3.986707 4.301644 1.401688 5.118673 6.427796 2.866799 4.225597 2.346251 4.338315 3.926864 5.407024 0.000000 6.696556 2.732137 7.872705 4.982085 6.931575 4.218042 6.991580 8.726971 6.056400 3.810656 4.848111 2.429898 1.394119 2.788830 4.724915 0.000000 8.014316 2.732329 9.668949 4.660050 6.633923 5.148021 6.301699 7.999187 6.243749 3.808590 5.188962 2.430651 2.790628 1.391648 6.019091 2.427483 0.000000 5.646491 9.806963 8.882804 3.506893 1.348188 4.614426 2.213701 1.322699 2.525013 5.326388 3.432599 6.197783 7.008272 6.579155 5.267572 8.029633 7.651090 0.000000 1.760819 8.238722 4.013850 4.917212 5.052591 2.446089 6.071338 7.052052 3.648088 5.134891 3.323193 5.461715 4.991790 6.643241 1.402413 5.841328 7.312047 5.787021 0.000000 4.028157 6.422982 4.022931 4.788959 4.824118 2.435142 5.353710 7.012619 3.452524 4.999330 3.193920 4.711023 4.114141 5.560141 1.402365 4.510391 5.867262 5.976210 2.400648 0.000000 7.815638 1.768648 8.901206 5.305656 7.185033 5.089195 6.985475 8.804767 6.533543 4.290279 5.442545 2.784663 2.396743 2.395533 5.705451 1.389768 1.391939 8.297961 6.942273 5.380882 0.000000 2.717541 8.862587 2.724502 6.252113 6.080554 3.724062 7.043858 8.087796 4.679809 6.453494 4.589314 6.630578 5.986660 7.772263 2.442106 6.630769 8.289016 6.834825 1.390968 2.790745 7.759825 0.000000 4.539675 7.183848 2.733639 6.146679 5.885982 3.711244 6.425113 8.049698 4.522520 6.341251 4.490662 6.016873 5.265317 6.856036 2.434428 5.477847 7.030122 6.993729 2.778912 1.389381 6.382149 2.425478 0.000000 4.006626 8.373948 1.764753 6.755261 6.426619 4.194164 7.180527 8.524708 5.027991 6.950816 5.041938 6.847404 6.084039 7.844513 2.795338 6.455653 8.146799 7.361429 2.389465 2.396521 7.496971 1.389496 1.391313 0.000000 7.337145 9.344346 9.859284 4.087925 2.093361 5.575843 1.319888 1.363141 3.487958 5.869645 4.335640 6.387182 7.328073 6.320862 6.282503 8.102798 7.192888 2.102636 7.129475 6.626432 8.023109 8.130968 7.685540 8.362969 0.000000 4.626452 7.583472 6.127641 3.527095 2.065313 2.771373 2.582706 4.201082 1.090249 4.785094 2.144556 4.968021 5.203176 5.483291 2.814157 5.895971 6.143161 3.305033 3.747041 2.932382 6.314565 4.555497 3.900299 4.599176 3.796461 0.000000 3.467757 8.822366 6.236755 3.511760 2.070043 2.761615 3.284883 3.936991 1.091724 4.847151 2.138734 5.493150 5.778969 6.274448 2.854526 6.753625 7.182323 2.693059 3.202114 3.636122 7.377956 4.154151 4.495829 4.698575 4.128549 1.764876 0.000000 4.276043 6.547270 8.208056 2.417380 5.063791 2.600772 5.709582 6.492844 4.375112 1.089060 2.875120 2.163367 2.642656 3.427913 3.853898 4.031968 4.588513 5.615877 4.528708 4.814610 4.806834 5.845884 6.068543 6.489288 6.485215 4.976142 4.763545 0.000000 5.874155 6.535390 9.765750 2.347772 5.286287 3.915439 5.626021 6.266597 5.045961 1.092192 3.699368 2.156880 3.312467 2.766629 5.286552 4.498343 4.108811 5.711119 6.127409 6.088876 4.795566 7.468144 7.432800 8.021167 6.170974 5.673841 5.649653 1.771407 0.000000 4.758208 4.874990 7.023242 4.005685 6.120956 2.765438 6.586426 7.964003 5.077583 2.726925 3.676597 2.150580 1.082680 3.390369 3.391541 2.142980 3.873281 7.045737 4.242357 3.777830 3.376723 5.217632 4.839362 5.453591 7.657377 5.203844 5.522700 2.397014 3.594092 0.000000 7.551168 4.872272 10.255466 3.260401 5.520256 4.809257 5.226051 6.486204 5.476264 2.727563 4.434223 2.155886 3.393197 1.084970 6.015255 3.873775 2.139999 6.269572 7.232432 6.266329 3.376664 8.431322 7.606524 8.574731 5.846930 5.699088 6.419532 3.776123 2.647236 4.291804 0.000000 6.847310 2.872025 7.438054 5.847371 7.639844 4.659337 7.765606 9.544733 6.630258 4.679784 5.475959 3.411584 2.156648 3.871780 4.884972 1.082955 3.407703 8.770977 5.870710 4.522429 2.153326 6.466576 5.255638 6.179710 8.935780 6.387610 7.229408 4.714395 5.415956 2.474183 4.956715 0.000000 9.013972 2.870863 10.544032 5.358329 7.159346 6.095905 6.640897 8.341887 6.933947 4.677585 6.006041 3.413023 3.873506 2.155517 6.965569 3.407078 1.082886 8.152347 8.292215 6.739599 2.154892 9.256010 7.876856 9.053493 7.432397 6.790585 7.930199 5.543528 4.837056 4.956154 2.470532 4.299761 0.000000 5.118349 10.398286 8.782383 3.814814 2.134817 4.677805 3.240474 2.154014 2.851883 5.510691 3.635394 6.548016 7.289008 7.109140 5.271433 8.412160 8.251946 1.079272 5.541512 6.165054 8.825771 6.584118 7.118654 7.288579 3.161695 3.769465 2.630809 5.608468 5.881963 7.177257 6.852452 9.102346 8.841339 0.000000 4.879722 5.555857 4.881508 4.561138 4.710308 2.646254 4.977354 6.864714 3.502136 4.755756 3.187004 4.222708 3.697141 4.853723 2.143055 3.906143 5.020831 5.973383 3.380510 1.083668 4.572450 3.874329 2.148046 3.382570 6.288559 2.849355 3.985186 4.795070 5.820908 3.650553 5.568651 4.029980 5.821690 6.337339 0.000000 2.848393 9.857474 2.872295 7.034681 6.815050 4.593953 7.867856 8.709410 5.471410 7.227077 5.424648 7.519398 6.878911 8.716536 3.418668 7.568462 9.281384 7.424918 2.150610 3.872528 8.745832 1.081797 3.408726 2.158002 8.881223 5.444586 4.794736 6.524009 8.193619 6.032593 9.356903 7.366348 10.267589 7.040420 4.956087 0.000000 5.622217 7.030929 2.877828 6.875840 6.512455 4.581799 6.872068 8.654356 5.238514 7.055942 5.283417 6.546940 5.743274 7.232278 3.413506 5.706890 7.212839 7.690410 3.861467 2.149469 6.480241 3.405665 1.082562 2.154821 8.155166 4.458094 5.319541 6.881896 8.143976 5.449477 8.013109 5.395713 7.975562 7.916648 2.478837 4.303440 0.000000 8.390761 9.593377 10.714798 4.866203 3.134655 6.484620 2.100418 2.155505 4.475552 6.559917 5.259683 6.958759 7.954695 6.687643 7.205178 8.623408 7.456449 3.143981 8.122356 7.436554 8.379824 9.102115 8.485986 9.248963 1.079342 4.655186 5.169459 7.278409 6.777024 8.392127 6.116577 9.490981 7.542341 4.174613 6.991129 9.883512 8.865694 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1456991 0.1205697 0.0801723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.50D-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= 668 667 667 668 668 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80651812175 -2653.80651812 1 2.646208897399e+03 -1.153771155807e+04 3.598985685733e+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 4.3610 284.30 0.0247 0.000 105 106 0.50141 105 107 -0.38412 105 108 0.16456 105 109 0.17969 105 110 0.13513 -2653.64625359 2 Singlet-A 4.6138 268.72 0.0420 0.000 102 108 0.13568 105 106 0.43866 105 107 0.42905 105 108 -0.22155 105 109 -0.11175 3 Singlet-A 4.8413 256.10 0.0492 0.000 103 108 -0.10038 104 109 -0.10965 105 107 0.32135 105 108 0.56863 4 Singlet-A 4.9776 249.08 0.3824 0.000 103 107 0.13102 104 106 -0.31131 104 107 0.48171 105 108 0.13416 105 109 -0.23957 105 110 -0.17678 5 Singlet-A 5.0583 245.11 0.0035 0.000 101 107 0.17928 101 108 0.16107 103 107 -0.22679 103 108 -0.16099 104 106 -0.15821 104 107 -0.10966 104 108 0.16398 104 109 -0.26207 104 110 0.27199 105 107 -0.13209 105 108 -0.13078 105 109 -0.23830 105 110 0.18310 6 Singlet-A 5.0913 243.52 0.1031 0.000 104 106 -0.12222 104 107 0.19933 104 108 0.22809 104 109 -0.13239 104 110 0.11568 105 107 0.10990 105 108 -0.16367 105 109 0.52593 7 Singlet-A 5.1110 242.58 0.0194 0.000 101 107 0.10090 103 107 0.18993 104 106 0.51673 104 107 0.19318 104 108 0.27861 104 110 0.10013 105 109 -0.10945 105 110 0.10601 8 Singlet-A 5.1783 239.43 0.0061 0.000 104 108 0.11321 105 112 0.66221 9 Singlet-A 5.2041 238.25 0.0457 0.000 103 106 0.25593 104 107 0.29935 104 108 -0.37107 105 110 0.37207 105 112 0.16015 10 Singlet-A 5.2093 238.01 0.0263 0.000 103 107 0.10593 103 108 0.29627 104 106 -0.23528 104 107 -0.11897 104 108 0.26931 104 109 0.16563 104 110 -0.14673 105 110 0.42191 PT49620.500S Fri Jul 23 08:36:11 2021 GINC-CIBELES2-321 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF127 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8065181 RMSD=6.242e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.4139478942 -0.0485322533 -3.0136143225 0 5.5396844897 1.8472021739 1.4017257318 0 -3.1824674417 4.9356141275 -1.0007159173 0 0.4442494463 -2.7129289989 -0.1059089695 0 -1.912292714 -2.4880063421 1.645224192 0 -0.3100196227 -0.2829351558 -0.8590090921 0 -1.2850843386 -2.6287457024 2.8447892455 0 -2.4657463575 -4.4873986114 2.3424927382 0 -1.7702981665 -1.2815820568 0.8540276378 0 1.826509942 -2.168426233 -1.2054676955 0 -0.5737629928 -1.2622175237 -0.0954729255 0 2.7514521089 -1.1694635175 -0.5624664488 0 2.8037263696 0.1513205076 -1.0163689419 0 3.5781108862 -1.5485091627 0.5013948699 0 -1.0452914783 0.9103466469 -0.8454874962 0 3.6577541614 1.0808763081 -0.4246515207 0 4.4346367948 -0.63430567 1.1074318742 0 -2.6106206684 -3.6069500614 1.3660938077 0 -2.0128121814 1.1850138859 -1.8228431771 0 -0.7448792226 1.9224159818 0.0776031183 0 4.45958994 0.6749147552 0.6353999569 0 -2.6738475142 2.4075376599 -1.8799458097 0 -1.392458665 3.1510914492 0.0405006814 0 -2.3528714599 3.3791973706 -0.9399725369 0 -1.6472645926 -3.8411409575 3.2203263601 0 -1.6901616921 -0.4374075097 1.5392936323 0 -2.6792064895 -1.1508855515 0.2635479974 0 1.3913716144 -1.7861432459 -2.1277285828 0 2.34564196 -3.1035733923 -1.4265659754 0 2.1675940407 0.4627678101 -1.8352289042 0 3.5524036292 -2.5692592071 0.8682308941 0 3.6914952171 2.1027146809 -0.7817207597 0 5.0708401765 -0.9353413761 1.9303934286 0 -3.1898971839 -3.7239321263 0.4629979875 0 0.014927454 1.7312497624 0.8262592073 0 -3.4193153363 2.5905308288 -2.6422289252 0 -1.1486389897 3.9191251299 0.7634226689 0 -1.3179509924 -4.2708242914 4.1540844916 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF127 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 2638.7638913617 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 -0.0454402415 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.292433 0.000000 5.429926 9.559600 0.000000 4.870632 7.002229 8.511990 0.000000 5.282752 8.624691 7.982762 2.944546 0.000000 3.020560 6.623250 5.958548 2.653479 3.701459 0.000000 6.500210 8.288185 8.695258 3.421155 1.360939 4.491292 0.000000 6.956587 10.251787 10.024166 4.196604 2.188621 5.707389 2.258507 0.000000 4.110152 7.970264 6.639866 2.806146 1.449694 2.462560 2.452226 3.602282 0.000000 5.073936 6.058910 8.694778 1.848285 4.712454 2.870517 5.128206 6.032340 4.238519 0.000000 3.657166 7.020280 6.785125 1.772293 2.514805 1.269465 3.319415 4.463751 1.527620 2.795463 0.000000 5.826317 4.553302 8.524989 2.813168 5.325690 3.201012 5.480194 6.831299 4.739752 1.505621 3.359128 0.000000 5.590443 4.025998 7.663173 3.820994 6.024198 3.147817 6.273411 7.782481 5.145220 2.524269 3.775391 1.397580 0.000000 7.107038 4.023583 9.487129 3.397908 5.686434 4.309285 5.505368 6.968136 5.366664 2.523050 4.204316 1.399586 2.406803 0.000000 2.737415 7.020653 4.560087 3.986707 4.301644 1.401688 5.118673 6.427796 2.866799 4.225597 2.346251 4.338315 3.926864 5.407024 0.000000 6.696556 2.732137 7.872705 4.982085 6.931575 4.218042 6.991580 8.726971 6.056400 3.810656 4.848111 2.429898 1.394119 2.788830 4.724915 0.000000 8.014316 2.732329 9.668949 4.660050 6.633923 5.148021 6.301699 7.999187 6.243749 3.808590 5.188962 2.430651 2.790628 1.391648 6.019091 2.427483 0.000000 5.646491 9.806963 8.882804 3.506893 1.348188 4.614426 2.213701 1.322699 2.525013 5.326388 3.432599 6.197783 7.008272 6.579155 5.267572 8.029633 7.651090 0.000000 1.760819 8.238722 4.013850 4.917212 5.052591 2.446089 6.071338 7.052052 3.648088 5.134891 3.323193 5.461715 4.991790 6.643241 1.402413 5.841328 7.312047 5.787021 0.000000 4.028157 6.422982 4.022931 4.788959 4.824118 2.435142 5.353710 7.012619 3.452524 4.999330 3.193920 4.711023 4.114141 5.560141 1.402365 4.510391 5.867262 5.976210 2.400648 0.000000 7.815638 1.768648 8.901206 5.305656 7.185033 5.089195 6.985475 8.804767 6.533543 4.290279 5.442545 2.784663 2.396743 2.395533 5.705451 1.389768 1.391939 8.297961 6.942273 5.380882 0.000000 2.717541 8.862587 2.724502 6.252113 6.080554 3.724062 7.043858 8.087796 4.679809 6.453494 4.589314 6.630578 5.986660 7.772263 2.442106 6.630769 8.289016 6.834825 1.390968 2.790745 7.759825 0.000000 4.539675 7.183848 2.733639 6.146679 5.885982 3.711244 6.425113 8.049698 4.522520 6.341251 4.490662 6.016873 5.265317 6.856036 2.434428 5.477847 7.030122 6.993729 2.778912 1.389381 6.382149 2.425478 0.000000 4.006626 8.373948 1.764753 6.755261 6.426619 4.194164 7.180527 8.524708 5.027991 6.950816 5.041938 6.847404 6.084039 7.844513 2.795338 6.455653 8.146799 7.361429 2.389465 2.396521 7.496971 1.389496 1.391313 0.000000 7.337145 9.344346 9.859284 4.087925 2.093361 5.575843 1.319888 1.363141 3.487958 5.869645 4.335640 6.387182 7.328073 6.320862 6.282503 8.102798 7.192888 2.102636 7.129475 6.626432 8.023109 8.130968 7.685540 8.362969 0.000000 4.626452 7.583472 6.127641 3.527095 2.065313 2.771373 2.582706 4.201082 1.090249 4.785094 2.144556 4.968021 5.203176 5.483291 2.814157 5.895971 6.143161 3.305033 3.747041 2.932382 6.314565 4.555497 3.900299 4.599176 3.796461 0.000000 3.467757 8.822366 6.236755 3.511760 2.070043 2.761615 3.284883 3.936991 1.091724 4.847151 2.138734 5.493150 5.778969 6.274448 2.854526 6.753625 7.182323 2.693059 3.202114 3.636122 7.377956 4.154151 4.495829 4.698575 4.128549 1.764876 0.000000 4.276043 6.547270 8.208056 2.417380 5.063791 2.600772 5.709582 6.492844 4.375112 1.089060 2.875120 2.163367 2.642656 3.427913 3.853898 4.031968 4.588513 5.615877 4.528708 4.814610 4.806834 5.845884 6.068543 6.489288 6.485215 4.976142 4.763545 0.000000 5.874155 6.535390 9.765750 2.347772 5.286287 3.915439 5.626021 6.266597 5.045961 1.092192 3.699368 2.156880 3.312467 2.766629 5.286552 4.498343 4.108811 5.711119 6.127409 6.088876 4.795566 7.468144 7.432800 8.021167 6.170974 5.673841 5.649653 1.771407 0.000000 4.758208 4.874990 7.023242 4.005685 6.120956 2.765438 6.586426 7.964003 5.077583 2.726925 3.676597 2.150580 1.082680 3.390369 3.391541 2.142980 3.873281 7.045737 4.242357 3.777830 3.376723 5.217632 4.839362 5.453591 7.657377 5.203844 5.522700 2.397014 3.594092 0.000000 7.551168 4.872272 10.255466 3.260401 5.520256 4.809257 5.226051 6.486204 5.476264 2.727563 4.434223 2.155886 3.393197 1.084970 6.015255 3.873775 2.139999 6.269572 7.232432 6.266329 3.376664 8.431322 7.606524 8.574731 5.846930 5.699088 6.419532 3.776123 2.647236 4.291804 0.000000 6.847310 2.872025 7.438054 5.847371 7.639844 4.659337 7.765606 9.544733 6.630258 4.679784 5.475959 3.411584 2.156648 3.871780 4.884972 1.082955 3.407703 8.770977 5.870710 4.522429 2.153326 6.466576 5.255638 6.179710 8.935780 6.387610 7.229408 4.714395 5.415956 2.474183 4.956715 0.000000 9.013972 2.870863 10.544032 5.358329 7.159346 6.095905 6.640897 8.341887 6.933947 4.677585 6.006041 3.413023 3.873506 2.155517 6.965569 3.407078 1.082886 8.152347 8.292215 6.739599 2.154892 9.256010 7.876856 9.053493 7.432397 6.790585 7.930199 5.543528 4.837056 4.956154 2.470532 4.299761 0.000000 5.118349 10.398286 8.782383 3.814814 2.134817 4.677805 3.240474 2.154014 2.851883 5.510691 3.635394 6.548016 7.289008 7.109140 5.271433 8.412160 8.251946 1.079272 5.541512 6.165054 8.825771 6.584118 7.118654 7.288579 3.161695 3.769465 2.630809 5.608468 5.881963 7.177257 6.852452 9.102346 8.841339 0.000000 4.879722 5.555857 4.881508 4.561138 4.710308 2.646254 4.977354 6.864714 3.502136 4.755756 3.187004 4.222708 3.697141 4.853723 2.143055 3.906143 5.020831 5.973383 3.380510 1.083668 4.572450 3.874329 2.148046 3.382570 6.288559 2.849355 3.985186 4.795070 5.820908 3.650553 5.568651 4.029980 5.821690 6.337339 0.000000 2.848393 9.857474 2.872295 7.034681 6.815050 4.593953 7.867856 8.709410 5.471410 7.227077 5.424648 7.519398 6.878911 8.716536 3.418668 7.568462 9.281384 7.424918 2.150610 3.872528 8.745832 1.081797 3.408726 2.158002 8.881223 5.444586 4.794736 6.524009 8.193619 6.032593 9.356903 7.366348 10.267589 7.040420 4.956087 0.000000 5.622217 7.030929 2.877828 6.875840 6.512455 4.581799 6.872068 8.654356 5.238514 7.055942 5.283417 6.546940 5.743274 7.232278 3.413506 5.706890 7.212839 7.690410 3.861467 2.149469 6.480241 3.405665 1.082562 2.154821 8.155166 4.458094 5.319541 6.881896 8.143976 5.449477 8.013109 5.395713 7.975562 7.916648 2.478837 4.303440 0.000000 8.390761 9.593377 10.714798 4.866203 3.134655 6.484620 2.100418 2.155505 4.475552 6.559917 5.259683 6.958759 7.954695 6.687643 7.205178 8.623408 7.456449 3.143981 8.122356 7.436554 8.379824 9.102115 8.485986 9.248963 1.079342 4.655186 5.169459 7.278409 6.777024 8.392127 6.116577 9.490981 7.542341 4.174613 6.991129 9.883512 8.865694 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1456991 0.1205697 0.0801723 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= 1.03D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 8.68D-07 NBFU= 1120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1242 1241 1242 1242 1242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81046688310 -2653.88905335910 -0.078586476002 -2653.88891314191 0.000140217195 -2653.88960186917 -0.000688727263 -2653.88966165798 -0.000059788805 -2653.88966696225 -0.000005304271 -2653.88966828549 -0.000001323241 -2653.88966832770 -0.000000042213 -2653.88966834211 -0.000000014405 -2653.88966834305 -0.000000000942 -2653.88966834270 0.000000000347 -2653.88966834242 0.000000000277 -2653.88966834 12 2.645833688772e+03 -1.153790132626e+04 3.599467512324e+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. PT45288.200S Fri Jul 23 09:23:29 2021 GINC-CIBELES2-321 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF127 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8896683 RMSD=7.110e-09 Dipole=-0.149908,-0.1394449,-0.6879406 Quadrupole=1.1565212,-5.4918592,4.335338,-8.2507143,0.0479969,7.6308925 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.4139478942 -0.0485322533 -3.0136143225 0 5.5396844897 1.8472021739 1.4017257318 0 -3.1824674417 4.9356141275 -1.0007159173 0 0.4442494463 -2.7129289989 -0.1059089695 0 -1.912292714 -2.4880063421 1.645224192 0 -0.3100196227 -0.2829351558 -0.8590090921 0 -1.2850843386 -2.6287457024 2.8447892455 0 -2.4657463575 -4.4873986114 2.3424927382 0 -1.7702981665 -1.2815820568 0.8540276378 0 1.826509942 -2.168426233 -1.2054676955 0 -0.5737629928 -1.2622175237 -0.0954729255 0 2.7514521089 -1.1694635175 -0.5624664488 0 2.8037263696 0.1513205076 -1.0163689419 0 3.5781108862 -1.5485091627 0.5013948699 0 -1.0452914783 0.9103466469 -0.8454874962 0 3.6577541614 1.0808763081 -0.4246515207 0 4.4346367948 -0.63430567 1.1074318742 0 -2.6106206684 -3.6069500614 1.3660938077 0 -2.0128121814 1.1850138859 -1.8228431771 0 -0.7448792226 1.9224159818 0.0776031183 0 4.45958994 0.6749147552 0.6353999569 0 -2.6738475142 2.4075376599 -1.8799458097 0 -1.392458665 3.1510914492 0.0405006814 0 -2.3528714599 3.3791973706 -0.9399725369 0 -1.6472645926 -3.8411409575 3.2203263601 0 -1.6901616921 -0.4374075097 1.5392936323 0 -2.6792064895 -1.1508855515 0.2635479974 0 1.3913716144 -1.7861432459 -2.1277285828 0 2.34564196 -3.1035733923 -1.4265659754 0 2.1675940407 0.4627678101 -1.8352289042 0 3.5524036292 -2.5692592071 0.8682308941 0 3.6914952171 2.1027146809 -0.7817207597 0 5.0708401765 -0.9353413761 1.9303934286 0 -3.1898971839 -3.7239321263 0.4629979875 0 0.014927454 1.7312497624 0.8262592073 0 -3.4193153363 2.5905308288 -2.6422289252 0 -1.1486389897 3.9191251299 0.7634226689 0 -1.3179509924 -4.2708242914 4.1540844916