Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization prothioconazole CONF15 octanol EM64L-G16RevC.01 11-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 89 89 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3OS)] C1[X(C14H15Cl2N3OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 329.1402999999998 0 1 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2838022/Gau-1986.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2838022/" chk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF15/o #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 prothioconazole CONF15 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 35 35 32 16 14 14 14 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 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 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 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 (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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.784 1.7345 1.6806 1.3972 0.9771 1.3496 1.447 1.3534 1.3212 1.0111 1.3556 1.3104 1.4878 1.4914 1.5316 1.5014 1.0825 1.0819 1.0822 1.0828 1.5398 1.5459 1.0889 1.0915 1.5002 1.0908 1.0912 1.3944 1.3947 1.3878 1.3856 1.0836 1.0784 1.3856 1.0818 1.3865 1.0819 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.9539 122.7664 107.2361 129.7291 106.7564 122.3281 130.6863 106.1735 115.768 115.9474 112.662 120.7475 121.8903 117.2953 117.8938 118.4185 118.0776 114.5787 117.7964 118.0661 118.0065 118.2659 114.4059 107.9038 111.5099 108.3158 110.4435 109.2903 109.3225 114.1126 107.476 106.6189 111.2657 110.0929 106.9195 113.1573 109.8442 107.9204 109.0519 110.3483 106.2893 123.1776 119.9542 116.8682 120.6596 117.4358 121.8768 122.116 118.735 119.1463 123.9297 127.8559 108.2087 111.6236 122.0028 126.3731 119.777 120.0559 120.1669 119.6118 119.9465 120.4407 119.7372 119.611 120.6479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 -106.8658 14.5911 134.9287 -174.6093 10.3491 -0.0334 -175.075 -100.0829 23.8011 138.1556 86.6586 -149.4574 -35.1029 178.9662 -0.2223 -6.9661 173.8454 0.292 -179.4533 174.765 -4.9803 -178.7554 0.3918 -0.4264 179.3053 144.785 1.3922 3.066 -140.3268 -1.5549 -145.692 142.2902 -1.8469 -179.803 58.0802 -62.2244 -37.0026 -159.1194 80.576 35.2884 -86.8283 152.867 -145.7332 -0.9147 -0.1778 144.6408 -72.7108 165.4692 47.1162 47.2595 -74.5605 167.0865 167.5449 45.7248 -72.6282 -51.7758 -173.9033 70.6224 -169.095 68.7776 -46.6967 69.9161 -52.2113 -167.6856 89.8607 -90.1981 -147.5701 32.3711 -31.1744 148.7668 2.8718 -179.0973 -177.0711 0.9598 178.852 -1.7476 -1.2032 178.1973 178.1003 -1.7312 0.0087 -179.8228 0.4722 -179.9005 -178.9258 0.7014 -0.7832 179.9369 179.0481 -0.2318 0.5493 179.8216 -179.0761 0.1962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 597 A 576 A 924 597 2210.5658226111 36 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= 576 RedAO= T EigKep= 1.63D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.38D-07 NBFU= 574 Berny optimization. local minimum Step number 21 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00383 0.00566 0.00878 0.01092 0.01291 0.01511 0.01669 0.02084 0.02237 0.02252 0.02261 0.02264 0.02269 0.02277 0.02281 0.02337 0.02407 0.02615 0.02760 0.02835 0.03184 0.03219 0.03428 0.03691 0.04319 0.04688 0.05121 0.05478 0.05719 0.05948 0.07219 0.07774 0.07966 0.09245 0.09589 0.09874 0.10711 0.11947 0.13287 0.13528 0.15605 0.15903 0.15933 0.16000 0.16006 0.16013 0.16126 0.17613 0.18424 0.18642 0.19892 0.20490 0.21967 0.22078 0.22906 0.23459 0.24152 0.24353 0.24865 0.25661 0.26135 0.26841 0.27942 0.29242 0.29600 0.29993 0.31277 0.31850 0.33099 0.34276 0.34642 0.34848 0.34904 0.35264 0.35435 0.35656 0.35727 0.35741 0.35759 0.35763 0.35769 0.35779 0.36214 0.36437 0.38310 0.39116 0.43018 0.44489 0.44825 0.45791 0.46772 0.47287 0.47746 0.48084 0.48569 0.49240 0.50249 0.54716 0.57296 0.58588 0.62394 -5.07345044e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A65 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 D88 D89 D90 D91 D92 D93 D94 3.44449 3.34707 3.21242 2.68456 1.85109 2.58534 2.76154 2.58454 2.51820 1.91650 2.59293 2.49439 2.82665 2.83434 2.91613 2.86446 2.04649 2.04593 2.04607 2.04654 2.92241 2.93588 2.05747 2.05913 2.85092 2.06192 2.06022 2.64710 2.65105 2.63334 2.62877 2.04979 2.03999 2.62999 2.04663 2.63365 2.04869 2.04869 1.93301 2.12967 1.86792 2.28415 1.86458 2.12885 2.28585 1.85552 2.02012 2.01823 1.96920 2.11026 2.12288 2.03061 2.05203 2.05965 2.05824 2.01959 2.04938 2.04012 2.05859 2.06155 2.01587 1.87495 1.93372 1.87968 1.93633 1.91163 1.92595 1.98637 1.87285 1.86622 1.93447 1.91164 1.88868 1.99314 1.89968 1.86315 1.90388 1.92943 1.87038 2.15793 2.09061 2.03464 2.10989 2.03950 2.13338 2.13204 2.06543 2.08571 2.17047 2.22540 1.88718 1.94950 2.12758 2.20611 2.08739 2.09170 2.10409 2.08899 2.09342 2.10077 2.08962 2.08733 2.10617 -1.81538 0.30220 2.41007 -3.08935 0.13738 0.00038 -3.05608 -1.72357 0.42330 2.44639 1.48361 -2.65270 -0.62961 3.11781 -0.00724 -0.08194 3.07620 0.00704 -3.13480 3.05295 -0.08888 -3.11305 0.01133 -0.01145 3.13040 2.53367 0.02753 0.05093 -2.45520 -0.02441 -2.53413 2.47535 -0.03437 -3.12785 1.03938 -1.09096 -0.62765 -2.74360 1.40924 0.63935 -1.47660 2.67624 -2.56989 -0.00896 -0.00513 2.55580 -1.24877 2.92160 0.83890 0.83224 -1.28058 2.91990 2.95421 0.84140 -1.24131 -0.95093 -3.08283 1.18688 -2.98483 1.16646 -0.84703 1.16181 -0.97009 -2.98357 1.62538 -1.51478 -2.52822 0.61482 -0.47583 2.66720 0.05510 -3.11836 -3.08789 0.02184 3.11664 -0.02795 -0.02361 3.11498 3.10730 -0.03110 -0.00364 3.14114 0.00718 -3.13861 -3.13138 0.00601 -0.01388 3.13921 3.12450 -0.00559 0.01216 -3.14106 -3.12521 0.00475 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00036 0.00012 -0.00004 0.00023 -0.00001 -0.00018 0.00018 -0.00006 -0.00022 -0.00003 -0.00050 0.00007 -0.00039 -0.00223 -0.00194 -0.00201 -0.00151 -0.00122 -0.00129 -0.00162 -0.00133 -0.00139 -0.00058 -0.00067 -0.00056 -0.00097 -0.00105 -0.00095 -0.00093 -0.00102 -0.00091 0.00021 -0.00028 0.00030 -0.00020 0.00023 -0.00027 -0.00041 -0.00039 0.00007 0.00009 0.00045 0.00038 -0.00001 -0.00008 -0.00009 -0.00005 -0.00012 -0.00007 -0.00005 -0.00010 0.00003 -0.00002 0.00006 0.00013 0.00001 0.00008 0.00002 -0.00005 0.00007 -0.00000 0.00005 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00045 -0.00049 -0.00049 0.00011 0.00018 0.00005 0.00013 0.00019 0.00019 0.00024 0.00025 0.00026 0.00031 -0.00003 -0.00008 -0.00009 -0.00014 -0.00001 -0.00001 -0.00009 -0.00009 0.00002 0.00007 -0.00004 -0.00004 0.00002 0.00005 -0.00001 0.00003 -0.00000 -0.00000 -0.00005 -0.00004 -0.00004 0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00005 0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00028 0.00028 0.00023 0.00021 0.00020 0.00016 0.00028 0.00028 0.00023 0.00014 0.00014 0.00013 0.00017 0.00017 0.00016 0.00013 0.00013 0.00011 -0.00005 0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00007 0.00008 0.00001 0.00002 -0.00006 -0.00004 -0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 3.44454 3.34707 3.21241 2.68459 1.85107 2.58534 2.76153 2.58454 2.51820 1.91650 2.59293 2.49438 2.82664 2.83435 2.91609 2.86446 2.04650 2.04593 2.04607 2.04655 2.92241 2.93588 2.05747 2.05913 2.85093 2.06192 2.06021 2.64711 2.65104 2.63334 2.62877 2.04979 2.03999 2.62998 2.04663 2.63365 2.04869 2.04869 1.93303 2.12969 1.86792 2.28413 1.86458 2.12887 2.28583 1.85551 2.02012 2.01822 1.96919 2.11028 2.12288 2.03058 2.05205 2.05964 2.05827 2.01958 2.04939 2.04010 2.05861 2.06153 2.01588 1.87490 1.93371 1.87968 1.93633 1.91168 1.92596 1.98632 1.87287 1.86621 1.93448 1.91163 1.88872 1.99312 1.89967 1.86316 1.90389 1.92942 1.87039 2.15792 2.09062 2.03464 2.10991 2.03949 2.13337 2.13204 2.06543 2.08571 2.17045 2.22541 1.88719 1.94951 2.12756 2.20612 2.08739 2.09169 2.10410 2.08899 2.09342 2.10077 2.08963 2.08733 2.10617 -1.81583 0.30172 2.40958 -3.08924 0.13756 0.00044 -3.05595 -1.72338 0.42349 2.44663 1.48387 -2.65244 -0.62930 3.11778 -0.00732 -0.08202 3.07606 0.00703 -3.13481 3.05287 -0.08897 -3.11303 0.01140 -0.01149 3.13036 2.53368 0.02759 0.05092 -2.45517 -0.02442 -2.53413 2.47530 -0.03441 -3.12789 1.03939 -1.09100 -0.62766 -2.74356 1.40923 0.63936 -1.47655 2.67625 -2.56991 -0.00898 -0.00513 2.55581 -1.24849 2.92188 0.83913 0.83244 -1.28037 2.92006 2.95449 0.84167 -1.24108 -0.95079 -3.08269 1.18700 -2.98466 1.16663 -0.84687 1.16194 -0.96996 -2.98346 1.62533 -1.51476 -2.52827 0.61482 -0.47587 2.66722 0.05517 -3.11828 -3.08787 0.02186 3.11658 -0.02798 -0.02362 3.11500 3.10729 -0.03112 -0.00365 3.14111 0.00716 -3.13861 -3.13142 0.00599 -0.01388 3.13921 3.12451 -0.00559 0.01218 -3.14103 -3.12521 0.00476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001594 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.386026e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.8227 1.7712 1.6999 1.4206 0.9796 1.3681 1.4613 1.3677 1.3326 1.0142 1.3721 1.32 1.4958 1.4999 1.5431 1.5158 1.083 1.0827 1.0827 1.083 1.5465 1.5536 1.0888 1.0896 1.5086 1.0911 1.0902 1.4008 1.4029 1.3935 1.3911 1.0847 1.0795 1.3917 1.083 1.3937 1.0841 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.7533 122.021 107.0242 130.8722 106.8328 121.9739 130.9697 106.3135 115.7442 115.6362 112.827 120.9087 121.6321 116.3454 117.5729 118.0093 117.9282 115.714 117.4206 116.8903 117.9484 118.1182 115.5011 107.427 110.7941 107.6977 110.9435 109.5281 110.349 113.8104 107.3065 106.9264 110.837 109.5288 108.2137 114.1986 108.8434 106.7508 109.0842 110.548 107.1647 123.6405 119.7833 116.5761 120.8878 116.8548 122.2337 122.157 118.3403 119.5025 124.3588 127.5063 108.1272 111.6979 121.9012 126.401 119.5985 119.8457 120.5555 119.6904 119.9441 120.3651 119.7267 119.5954 120.6746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -104.0138 17.315 138.0869 -177.0065 7.8712 0.0221 -175.1002 -98.7536 24.253 140.1677 85.0049 -151.9885 -36.0738 178.6375 -0.4146 -4.6946 176.2533 0.4031 -179.6109 174.9213 -5.0927 -178.3647 0.6489 -0.656 179.3588 145.1684 1.5776 2.9183 -140.6725 -1.3988 -145.1948 141.8269 -1.9691 -179.2127 59.5523 -62.5076 -35.9615 -157.1966 80.7435 36.6323 -84.6028 153.3373 -147.2437 -0.5135 -0.2939 146.4363 -71.5494 167.3955 48.0653 47.6836 -73.3716 167.2982 169.2636 48.2084 -71.1218 -54.4843 -176.6329 68.0031 -171.0183 66.833 -48.531 66.5666 -55.5821 -170.9461 93.1273 -86.7903 -144.8561 35.2264 -27.2632 152.8192 3.1572 -178.6688 -176.9228 1.2511 178.5704 -1.6013 -1.3528 178.4754 178.0352 -1.7821 -0.2084 179.9743 0.4112 -179.8292 -179.4151 0.3445 -0.7953 179.8638 179.0207 -0.3202 0.6969 -179.9694 -179.0616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0525356061 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.839710 0.000000 5.810778 5.998722 0.000000 3.983702 3.172541 3.208501 0.000000 3.490656 6.058099 2.682392 3.065921 0.000000 3.291708 7.140673 3.800450 4.198205 1.349574 0.000000 5.175375 7.788958 2.730935 4.632803 2.194478 2.176873 0.000000 1.784037 4.582328 4.552661 2.369295 2.887554 3.281437 4.557454 0.000000 2.775594 4.434634 5.326993 2.845204 4.167794 4.550695 5.508381 1.487756 0.000000 2.781297 5.355101 4.401782 2.860054 3.169976 3.413467 4.132881 1.491440 1.501386 0.000000 2.763005 3.751923 3.772698 1.397155 2.506990 3.420158 4.494679 1.531608 2.624728 2.642685 0.000000 3.143265 4.976968 3.232156 2.429092 1.446974 2.455372 3.611887 2.522720 3.895236 3.412830 1.539759 0.000000 3.170429 3.109584 5.050180 2.387329 3.823279 4.635273 5.937992 2.509979 3.318027 3.877042 1.545899 2.517117 0.000000 4.610564 2.723822 5.125515 2.833409 4.494170 5.518173 6.543271 3.858484 4.597212 5.087853 2.542563 3.104089 1.500240 0.000000 5.687292 1.734455 5.514705 3.139659 5.459594 6.596155 7.339866 4.658229 5.048736 5.688274 3.408547 4.192389 2.546482 1.394385 0.000000 5.202791 3.993127 5.379931 3.825643 4.687555 5.657529 6.711976 4.747253 5.731353 6.011384 3.370166 3.297913 2.507092 1.394727 2.376431 0.000000 4.696683 6.533085 1.680597 3.427763 1.353393 2.176109 1.355551 3.809689 4.827867 3.657155 3.396732 2.535501 4.811343 5.278227 6.018679 5.483236 0.000000 4.434077 8.060091 3.775792 4.957133 2.143645 1.321250 1.310368 4.258971 5.325919 3.969697 4.458250 3.530499 5.805855 6.615303 7.588078 6.754114 2.131697 0.000000 6.977204 2.674415 6.080122 4.248340 6.387233 7.588201 8.160866 5.971593 6.400414 6.957900 4.624387 5.149314 3.823229 2.431909 1.387806 2.758465 6.810601 8.520898 0.000000 6.583234 4.495469 5.952967 4.779717 5.731865 6.777376 7.591842 6.039879 6.954405 7.224068 4.593902 4.442121 3.796634 2.433136 2.762572 1.385646 6.334097 7.776910 2.397491 0.000000 7.361060 3.972735 6.277409 4.952497 6.501449 7.664101 8.270162 6.561203 7.239920 7.636466 5.110602 5.249903 4.312077 2.812345 2.399114 2.396030 6.947056 8.601264 1.385574 1.386489 0.000000 3.694357 3.625165 5.302593 2.543678 4.639597 5.262352 5.979471 2.205072 1.082513 2.230012 2.790457 4.228082 3.321498 4.355907 4.510887 5.622394 5.146498 6.001073 5.818490 6.722768 6.804161 0.000000 2.844998 5.076522 6.365206 3.888457 4.993151 5.162378 6.295948 2.211355 1.081932 2.225722 3.506593 4.724909 3.942234 5.308553 5.783976 6.436903 5.740275 5.951024 7.161677 7.701750 8.015609 1.821187 0.000000 2.851249 6.394585 5.041548 3.906666 3.554925 3.382395 4.169578 2.213784 2.225125 1.082184 3.527982 4.049336 4.719791 6.011719 6.705879 6.850718 4.034980 3.775340 7.986120 8.106391 8.610199 3.114014 2.518781 0.000000 3.708762 5.328177 3.608408 2.581907 3.044539 3.536314 3.669281 2.217274 2.228497 1.082755 2.831332 3.469374 4.231238 5.206164 5.659609 6.108667 3.133216 3.850884 6.822294 7.199305 7.511122 2.529362 3.110137 1.819836 0.000000 2.868572 5.527488 4.213633 3.355702 2.055669 2.545919 4.171307 2.900551 4.364388 3.990409 2.184671 1.088902 2.659880 3.323736 4.609475 3.257862 3.314923 3.785762 5.548179 4.476212 5.490933 4.837024 5.017235 4.462182 4.272153 0.000000 4.195057 4.897166 2.909452 2.611002 2.046591 3.216850 3.919171 3.461112 4.712577 4.285402 2.171865 1.091505 2.858788 2.883023 3.854503 2.804783 2.698584 4.104227 4.567082 3.712724 4.503454 4.850146 5.613889 5.005495 4.143448 1.751824 0.000000 2.804023 4.072367 5.665845 3.326517 3.990215 4.553358 6.169995 2.817023 3.809579 4.298427 2.173607 2.687172 1.090820 2.123439 3.364162 2.633444 5.164284 5.826360 4.517068 3.998074 4.770002 4.055979 4.240249 4.960865 4.820769 2.370658 3.154353 0.000000 3.338243 2.674421 5.734310 2.703564 4.607052 5.344786 6.626471 2.609556 2.920264 3.876681 2.149126 3.443092 1.091240 2.140109 2.711035 3.355256 5.543153 6.481381 4.075507 4.533646 4.820861 2.775240 3.383373 4.726876 4.327445 3.625285 3.864931 1.745980 0.000000 4.498053 3.899222 2.247466 0.977103 2.699371 3.949087 3.980139 2.940312 3.536219 3.159318 1.970579 2.386668 3.140298 3.379515 3.681050 4.118026 2.721369 4.517644 4.580164 4.938158 5.134421 3.313349 4.609174 4.124566 2.604569 3.449715 2.352237 3.985612 3.623876 0.000000 2.665737 7.275342 4.702984 4.563813 2.074367 1.011068 3.162188 3.190344 4.499957 3.556243 3.533074 2.704094 4.520923 5.548874 6.730146 5.676471 3.138677 2.123610 7.788460 6.887198 7.854186 5.330776 4.938870 3.408547 3.960477 2.427791 3.606155 4.227795 5.180068 4.511582 0.000000 4.780195 4.858799 5.496772 4.196662 4.352067 5.131950 6.406941 4.657238 5.829499 5.974230 3.421130 3.005003 2.687821 2.138373 3.360648 1.083606 5.298321 6.281171 3.841878 2.134666 3.373730 5.920184 6.470803 6.686859 6.172549 2.637072 2.655969 2.414354 3.654897 4.441699 5.039229 0.000000 4.921737 9.040789 4.786829 5.957482 3.174319 2.102070 2.134455 5.004104 5.995766 4.618375 5.393355 4.501558 6.697775 7.587352 8.601494 7.704570 3.182219 1.078355 9.561441 8.752189 9.625366 6.763290 6.487625 4.189110 4.599862 4.611839 5.122877 6.623711 7.331553 5.560268 2.557179 7.157231 0.000000 7.825788 2.794842 6.659426 4.851413 7.236145 8.472530 8.903512 6.701809 6.944976 7.572484 5.426901 6.067421 4.689938 3.406388 2.144771 3.840166 7.549611 9.348117 1.081766 3.379930 2.143935 6.230755 7.694837 8.630966 7.369103 6.545655 5.490009 5.457769 4.774360 5.170120 8.715719 4.923523 10.401494 0.000000 7.187474 5.577181 6.449337 5.663373 6.176632 7.137908 7.951843 6.807124 7.835347 8.001982 5.377782 4.967819 4.648734 3.406355 3.844410 2.141801 6.766367 8.105382 3.381744 1.081924 2.147772 7.682756 8.572436 8.825617 7.980885 4.861774 4.182694 4.676944 5.459729 5.726125 7.232494 2.453537 9.037886 4.279337 0.000000 8.431414 4.812269 6.976405 5.921471 7.416312 8.595280 9.081815 7.621758 8.284376 8.659369 6.155609 6.220677 5.394068 3.894313 3.378050 3.382190 7.768057 9.479711 2.138242 2.150013 1.082004 7.808388 9.072189 9.641224 8.478146 6.461942 5.396808 5.831392 5.883651 6.025271 8.822756 4.273070 10.507694 2.463819 2.486207 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3655838 0.1831948 0.1576797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.977771 0.000000 5.928873 6.131890 0.000000 4.046328 3.312067 3.232275 0.000000 3.579122 6.176932 2.717469 3.066105 0.000000 3.354210 7.266952 3.845915 4.200837 1.368102 0.000000 5.247107 7.920874 2.759133 4.628560 2.218331 2.195153 0.000000 1.822747 4.723333 4.610286 2.390089 2.914729 3.286490 4.563686 0.000000 2.815727 4.599623 5.350136 2.856427 4.181517 4.543279 5.476044 1.495798 0.000000 2.817389 5.536432 4.421408 2.877712 3.159360 3.369063 4.074487 1.499870 1.515806 0.000000 2.808228 3.871896 3.833283 1.420608 2.520284 3.427679 4.515686 1.543149 2.643876 2.656819 0.000000 3.210354 5.078793 3.298443 2.443273 1.461344 2.475353 3.655749 2.545377 3.918493 3.417457 1.546475 0.000000 3.219615 3.157777 5.114952 2.402845 3.860138 4.675700 5.983648 2.529378 3.346644 3.903107 1.553599 2.544838 0.000000 4.658331 2.765263 5.207107 2.888160 4.525114 5.554976 6.603128 3.897024 4.655961 5.139153 2.571212 3.122788 1.508641 0.000000 5.768344 1.771193 5.617870 3.240545 5.517453 6.661059 7.427567 4.740996 5.158630 5.798419 3.476124 4.235652 2.565080 1.400787 0.000000 5.218010 4.040177 5.449243 3.864494 4.681965 5.658207 6.751640 4.758228 5.768879 6.027343 3.372840 3.279825 2.519248 1.402874 2.385079 0.000000 4.785448 6.656578 1.699939 3.422945 1.367677 2.199519 1.372121 3.832593 4.820628 3.631373 3.420643 2.573284 4.853642 5.329487 6.095709 5.511638 0.000000 4.489322 8.190016 3.815164 4.952980 2.168714 1.332573 1.319973 4.254056 5.290822 3.898951 4.469368 3.565576 5.848308 6.665267 7.666119 6.777670 2.154653 0.000000 7.054756 2.703491 6.185594 4.352492 6.435819 7.645393 8.250421 6.054388 6.515315 7.069656 4.690552 5.184459 3.847894 2.446699 1.393501 2.772837 6.885794 8.597080 0.000000 6.605155 4.540339 6.028171 4.836614 5.724981 6.777246 7.638042 6.065129 7.010474 7.257440 4.610722 4.426550 3.814684 2.445511 2.771126 1.391084 6.365920 7.803760 2.408896 0.000000 7.412853 4.010449 6.369288 5.037245 6.521108 7.692020 8.340196 6.618753 7.330410 7.713146 5.155192 5.259695 4.336092 2.828162 2.407186 2.407896 7.001240 8.653791 1.391728 1.393668 0.000000 3.730365 3.795730 5.289127 2.528206 4.625258 5.235761 5.920942 2.201809 1.082958 2.238809 2.792141 4.228776 3.333579 4.408677 4.622361 5.658825 5.107673 5.946280 5.938669 6.782018 6.899710 0.000000 2.871078 5.229102 6.391701 3.900420 5.015024 5.161523 6.266510 2.215574 1.082660 2.237654 3.524440 4.752409 3.972367 5.365065 5.887697 6.474759 5.739230 5.918863 7.272007 7.757129 8.103745 1.833678 0.000000 2.869560 6.571718 5.069555 3.925680 3.550349 3.333043 4.112800 2.217579 2.237941 1.082734 3.538256 4.052657 4.742275 6.054392 6.807756 6.853567 4.018496 3.696543 8.088736 8.124680 8.674388 3.126858 2.530344 0.000000 3.736175 5.508253 3.584584 2.576160 2.982263 3.452105 3.564565 2.211739 2.240059 1.082984 2.820829 3.434722 4.233032 5.237508 5.759248 6.101031 3.053408 3.741579 6.925344 7.211771 7.573275 2.534797 3.125318 1.831619 0.000000 2.910577 5.626380 4.281912 3.373594 2.065809 2.555518 4.211801 2.906913 4.380942 3.975859 2.185145 1.088767 2.702290 3.349391 4.651582 3.246226 3.351381 3.814689 5.581102 4.462235 5.499828 4.839140 5.038794 4.438856 4.221978 0.000000 4.254617 4.962398 2.987118 2.613043 2.061566 3.249504 3.986472 3.475971 4.725344 4.288289 2.169219 1.089646 2.866298 2.882465 3.869325 2.779737 2.749802 4.160990 4.577471 3.689335 4.496937 4.837474 5.630346 5.009692 4.109585 1.764757 0.000000 2.811227 4.100210 5.753755 3.339745 4.043322 4.605435 6.234397 2.804494 3.804205 4.294274 2.167771 2.729136 1.091121 2.131422 3.371486 2.656988 5.227131 5.883747 4.534584 4.024156 4.794490 4.040314 4.232465 4.950283 4.798537 2.435041 3.190506 0.000000 3.403662 2.689335 5.751822 2.674239 4.627411 5.375748 6.637676 2.622195 2.939209 3.893509 2.139758 3.459584 1.090219 2.149224 2.720323 3.381491 5.551453 6.501366 4.096357 4.564595 4.850474 2.769461 3.417276 4.748017 4.315213 3.669554 3.854049 1.755349 0.000000 4.546346 4.056745 2.262398 0.979556 2.674177 3.924923 3.947763 2.938067 3.514745 3.130563 1.990941 2.401637 3.172542 3.463869 3.813510 4.189574 2.688900 4.484700 4.725438 5.033690 5.262258 3.269645 4.589781 4.098737 2.542533 3.467527 2.380232 4.019656 3.606291 0.000000 2.718914 7.394388 4.750490 4.568373 2.090379 1.014169 3.184238 3.194644 4.504484 3.523365 3.532981 2.710318 4.556071 5.571507 6.780997 5.656678 3.163520 2.139271 7.828050 6.863900 7.860729 5.318978 4.952121 3.368527 3.893746 2.417974 3.620738 4.269345 5.221065 4.490658 0.000000 4.757987 4.904044 5.540552 4.200027 4.312576 5.097420 6.415777 4.627806 5.827235 5.940483 3.386764 2.952028 2.690823 2.142277 3.368453 1.084701 5.297036 6.272595 3.857455 2.144260 3.388804 5.917435 6.471823 6.637952 6.111251 2.591595 2.611076 2.441689 3.679405 4.470300 4.982903 0.000000 4.960136 9.167534 4.826133 5.949844 3.200192 2.112227 2.144500 4.989121 5.947829 4.535794 5.399180 4.534524 6.736479 7.633936 8.676341 7.725444 3.206428 1.079514 9.635096 8.776509 9.675512 6.698786 6.439857 4.091876 4.487976 4.638123 5.179724 6.675816 7.350222 5.523898 2.573494 7.146845 0.000000 7.913185 2.806975 6.769860 4.963501 7.294008 8.539758 9.002597 6.796795 7.075186 7.705414 5.501263 6.109988 4.712571 3.419502 2.148710 3.855750 7.633024 9.434138 1.083029 3.395051 2.154619 6.369417 7.819956 8.756829 7.499664 6.583957 5.505438 5.470467 4.788658 5.324599 8.765864 4.940329 10.485372 0.000000 7.191745 5.624216 6.513164 5.709714 6.149744 7.116131 7.983158 6.817433 7.877736 8.014141 5.382798 4.936592 4.667550 3.420657 3.855169 2.148485 6.782809 8.114320 3.394520 1.084122 2.155268 7.730014 8.615067 8.819529 7.969670 4.830981 4.151507 4.708407 5.495528 5.808898 7.185007 2.466412 9.044379 4.296756 0.000000 8.482843 4.848260 7.066456 6.009054 7.431479 8.618859 9.151380 7.681718 8.380151 8.739799 6.201761 6.227771 5.420166 3.912244 3.388451 3.395680 7.820014 9.530117 2.145351 2.158525 1.084118 7.911468 9.166058 9.708487 8.545345 6.466708 5.389075 5.858342 5.916315 6.157254 8.823664 4.290673 10.555981 2.477753 2.494781 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3577680 0.1785345 0.1541682 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 924 597 89 89 2181.9353462141 36 36 36 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 -0.0514155684 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 597 A 576 A 576 924 597 89 89 2176.2915088222 36 36 36 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 -0.0517329632 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 597 A 576 A 576 924 597 89 89 2188.7701016169 36 36 36 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 -0.0520737461 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 597 A 576 A 576 924 597 89 89 2188.4358790044 36 36 36 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 -0.0522436174 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 597 A 576 A 576 924 597 89 89 2188.5115242589 36 36 36 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 -0.0522960537 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 597 A 576 A 576 924 597 89 89 2187.3642709438 36 36 36 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 -0.0521985917 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 597 A 576 A 576 924 597 89 89 2188.6024381886 36 36 36 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 -0.0522698432 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 597 A 576 A 576 924 597 89 89 2187.7584939961 36 36 36 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 -0.0522474316 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 597 A 576 A 576 924 597 89 89 2187.9625765475 36 36 36 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 -0.0522441533 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 597 A 576 A 576 924 597 89 89 2187.9462441395 36 36 36 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 -0.0522582198 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 597 A 576 A 576 924 597 89 89 2188.0085837791 36 36 36 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 -0.0522695396 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 597 A 576 A 576 924 597 89 89 2187.9168514938 36 36 36 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 -0.0522667144 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 597 A 576 A 576 924 597 89 89 2187.9366567578 36 36 36 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 -0.0522609277 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 597 A 576 A 576 924 597 89 89 2188.0027593183 36 36 36 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 -0.0522717428 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 597 A 576 A 576 924 597 89 89 2187.9868972946 36 36 36 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 -0.0522710848 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 597 A 576 A 576 924 597 89 89 2187.9597940028 36 36 36 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 -0.0522625337 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 597 A 576 A 576 924 597 89 89 2187.9537610108 36 36 36 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 -0.0522713277 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 597 A 576 A 576 924 597 89 89 2187.9090732743 36 36 36 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 -0.0522681102 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 597 A 576 A 576 924 597 89 89 2187.9412782636 36 36 36 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 -0.0522645380 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 597 A 576 A 576 924 597 89 89 2187.8890798854 36 36 36 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 -0.0522680555 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= 576 RedAO= T EigKep= 1.66D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.97D-07 NBFU= 574 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= 592 591 591 591 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.39820013300 -2100.58477021447 -0.186570081465 -2100.86556396302 -0.280793748551 -2100.88693586051 -0.021371897488 -2100.89947417614 -0.012538315635 -2100.90000457661 -0.000530400465 -2100.90006153011 -0.000056953498 -2100.90006376362 -0.000002233509 -2100.90006397919 -0.000000215579 -2100.90006404316 -0.000000063961 -2100.90006404577 -0.000000002618 -2100.90006404630 -0.000000000522 -2100.90006404639 -0.000000000097 -2100.90006404619 0.000000000205 -2100.90006404642 -0.000000000227 -2100.90006405 15 2.095418922886e+03 -9.375697478666e+03 2.968872327190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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. -1.17543653e+00 1.84653311e+00 3.69756688e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 16 8 7 7 7 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 1 1 -0.001796243 -0.011906438 -0.007743905 -0.001177469 -0.003422080 0.015413763 0.005472821 0.011650305 0.006415389 0.000770280 0.008533801 0.009614632 0.010532139 -0.000643067 0.002943556 -0.001073955 -0.012576158 -0.006623468 -0.012072849 0.009664746 0.000495709 0.001455996 0.003394876 0.002600428 0.003730999 -0.004414640 0.009218879 -0.009959990 0.005006182 0.001452780 0.000247462 -0.007693331 -0.008021381 0.006604911 0.001048984 -0.006307966 0.003759025 -0.004688962 0.000648369 -0.000487800 -0.002607766 -0.001149153 0.001939655 0.002182674 -0.006035800 -0.001367496 -0.001529931 -0.005257072 0.002456675 0.004642971 0.003083699 -0.014483928 -0.004120440 -0.004999882 0.003173233 0.003030360 0.002911297 0.000642040 0.000805135 -0.004502611 0.003521562 0.003307330 -0.000517958 0.000489968 0.001276647 -0.000720005 -0.000129869 -0.001034772 -0.000697056 -0.000228004 -0.000850128 -0.000858389 0.001537825 0.000869246 -0.001046762 -0.000470296 -0.000919923 0.000756994 0.000482653 -0.000693936 0.001597224 -0.001009040 0.000511644 -0.000391515 -0.001255707 0.000954527 0.000536464 -0.001760152 0.001782975 -0.000583844 0.000503768 -0.002360416 -0.001127043 -0.001092885 -0.000402316 -0.000297069 -0.000692497 -0.000455017 -0.000338562 0.000174773 0.000111401 0.001226193 0.000435968 0.000427604 -0.001507007 0.001126425 0.001117913 -0.000188928 0.015413763 0.004703190 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2100.90416125912 -2100.90421246503 -0.000051205910 -2100.90421276342 -0.000000298383 -2100.90421315023 -0.000000386811 -2100.90421318708 -0.000000036852 -2100.90421319248 -0.000000005401 -2100.90421319322 -0.000000000741 -2100.90421319343 -0.000000000211 -2100.90421319339 0.000000000042 -2100.90421319346 -0.000000000070 -2100.90421319 10 2.094774007886e+03 -9.329790095101e+03 2.946282047056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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) PT185659.200S Thu Nov 11 12:12:19 2021 -1.13382700e+00 1.84719056e+00 3.75418729e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2100.9042132 6.86E-9 9.258E-6 8.0300548,-16.8517006,8.8216458,23.1259253,3.1739473,2.8065903 C01 [X(C14H15Cl2N3O1S1)] -0.3000842 -3.3189787 -2.7723508 0.000000496 -0.000005831 -0.000018094 0.000010336 -0.000011141 -0.000009353 -0.000005220 -0.000007294 0.000017063 -0.000001290 0.000004631 0.000002794 0.000003826 0.000000712 0.000005515 -0.000004421 0.000008465 0.000013366 -0.000003368 0.000005839 0.000011989 0.000013553 0.000015260 0.000004969 0.000000287 -0.000017701 -0.000010426 0.000004064 -0.000015596 -0.000001360 -0.000007061 -0.000025868 -0.000003396 -0.000003509 0.000011603 -0.000014298 0.000003933 0.000001122 -0.000007960 0.000002538 0.000002068 -0.000019579 0.000001243 -0.000005696 0.000005324 -0.000004144 0.000007674 -0.000001270 -0.000008042 0.000004765 0.000026656 -0.000000033 0.000009809 0.000018210 0.000003120 0.000000488 -0.000007167 -0.000004278 0.000012166 -0.000003414 -0.000003957 0.000005016 -0.000002429 0.000011260 -0.000014657 -0.000006432 0.000011751 -0.000014564 -0.000009338 0.000003541 -0.000006541 0.000000196 0.000005863 -0.000011787 0.000007980 -0.000006898 0.000009577 0.000000400 -0.000005540 0.000006152 0.000010382 0.000000106 0.000005512 -0.000012321 0.000004293 -0.000004211 -0.000013104 0.000006107 -0.000016020 0.000012322 -0.000007233 0.000008646 0.000001045 -0.000006288 0.000013072 -0.000006812 -0.000005429 0.000004348 0.000013448 0.000001974 -0.000004982 -0.000001857 -0.000007529 0.000016604 -0.000002635 -0.000004049 0.000008362 -0.000000414 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization prothioconazole CONF15 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization prothioconazole CONF15 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 35 35 32 16 14 14 14 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 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 14.2400000 14.2400000 13.6000000 5.6000000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF15/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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.8227 1.7712 1.6999 1.4206 0.9796 1.3681 1.4613 1.3677 1.3326 1.0142 1.3721 1.32 1.4958 1.4999 1.5431 1.5158 1.083 1.0827 1.0827 1.083 1.5465 1.5536 1.0888 1.0896 1.5086 1.0911 1.0902 1.4008 1.4029 1.3935 1.3911 1.0847 1.0795 1.3917 1.083 1.3937 1.0841 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A65 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.7533 122.021 107.0242 130.8722 106.8328 121.9739 130.9697 106.3135 115.7442 115.6362 112.827 120.9087 121.6321 116.3454 117.5729 118.0093 117.9282 115.714 117.4206 116.8903 117.9484 118.1182 115.5011 107.427 110.7941 107.6977 110.9435 109.5281 110.349 113.8104 107.3065 106.9264 110.837 109.5288 108.2137 114.1986 108.8434 106.7508 109.0842 110.548 107.1647 123.6405 119.7833 116.5761 120.8878 116.8548 122.2337 122.157 118.3403 119.5025 124.3588 127.5063 108.1272 111.6979 121.9012 126.401 119.5985 119.8457 120.5555 119.6904 119.9441 120.3651 119.7267 119.5954 120.6746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 -104.0138 17.315 138.0869 -177.0065 7.8712 0.0221 -175.1002 -98.7536 24.253 140.1677 85.0049 -151.9885 -36.0738 178.6375 -0.4146 -4.6946 176.2533 0.4031 -179.6109 174.9213 -5.0927 -178.3647 0.6489 -0.656 179.3588 145.1684 1.5776 2.9183 -140.6725 -1.3988 -145.1948 141.8269 -1.9691 -179.2127 59.5523 -62.5076 -35.9615 -157.1966 80.7435 36.6323 -84.6028 153.3373 -147.2437 -0.5135 -0.2939 146.4363 -71.5494 167.3955 48.0653 47.6836 -73.3716 167.2982 169.2636 48.2084 -71.1218 -54.4843 -176.6329 68.0031 -171.0183 66.833 -48.531 66.5666 -55.5821 -170.9461 93.1273 -86.7903 -144.8561 35.2264 -27.2632 152.8192 3.1572 -178.6688 -176.9228 1.2511 178.5704 -1.6013 -1.3528 178.4754 178.0352 -1.7821 -0.2084 179.9743 0.4112 -179.8292 -179.4151 0.3445 -0.7953 179.8638 179.0207 -0.3202 0.6969 -179.9694 -179.0616 0.2721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00198 0.00396 0.00523 0.00733 0.00933 0.01495 0.01532 0.01634 0.01751 0.01764 0.01887 0.02060 0.02184 0.02408 0.02505 0.02618 0.02715 0.02860 0.03106 0.03166 0.03301 0.03359 0.03420 0.03857 0.04247 0.04338 0.04657 0.04750 0.05471 0.05681 0.05991 0.06371 0.06957 0.07502 0.08136 0.08312 0.08517 0.09547 0.10840 0.11072 0.11167 0.11397 0.11667 0.12109 0.12326 0.12762 0.13279 0.14942 0.15248 0.16921 0.17137 0.18281 0.19009 0.19094 0.19292 0.19770 0.19997 0.21155 0.21283 0.22573 0.23591 0.24237 0.24665 0.24997 0.25572 0.26660 0.27067 0.27666 0.28100 0.29760 0.32165 0.33330 0.33533 0.34168 0.34443 0.34659 0.34953 0.35219 0.35580 0.35722 0.35735 0.35756 0.35818 0.35944 0.36064 0.36100 0.36511 0.37434 0.38680 0.41552 0.41733 0.43180 0.44189 0.45565 0.46186 0.46437 0.48710 0.49204 0.50802 0.55682 0.56042 Angle between quadratic step and forces= 70.27 degrees. 1 2 0.00034193 0.00000007 0.00000004 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 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 A65 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 D88 D89 D90 D91 D92 D93 D94 3.44449 3.34707 3.21242 2.68456 1.85109 2.58534 2.76154 2.58454 2.51820 1.91650 2.59293 2.49439 2.82665 2.83434 2.91613 2.86446 2.04649 2.04593 2.04607 2.04654 2.92241 2.93588 2.05747 2.05913 2.85092 2.06192 2.06022 2.64710 2.65105 2.63334 2.62877 2.04979 2.03999 2.62999 2.04663 2.63365 2.04869 2.04869 1.93301 2.12967 1.86792 2.28415 1.86458 2.12885 2.28585 1.85552 2.02012 2.01823 1.96920 2.11026 2.12288 2.03061 2.05203 2.05965 2.05824 2.01959 2.04938 2.04012 2.05859 2.06155 2.01587 1.87495 1.93372 1.87968 1.93633 1.91163 1.92595 1.98637 1.87285 1.86622 1.93447 1.91164 1.88868 1.99314 1.89968 1.86315 1.90388 1.92943 1.87038 2.15793 2.09061 2.03464 2.10989 2.03950 2.13338 2.13204 2.06543 2.08571 2.17047 2.22540 1.88718 1.94950 2.12758 2.20611 2.08739 2.09170 2.10409 2.08899 2.09342 2.10077 2.08962 2.08733 2.10617 -1.81538 0.30220 2.41007 -3.08935 0.13738 0.00038 -3.05608 -1.72357 0.42330 2.44639 1.48361 -2.65270 -0.62961 3.11781 -0.00724 -0.08194 3.07620 0.00704 -3.13480 3.05295 -0.08888 -3.11305 0.01133 -0.01145 3.13040 2.53367 0.02753 0.05093 -2.45520 -0.02441 -2.53413 2.47535 -0.03437 -3.12785 1.03938 -1.09096 -0.62765 -2.74360 1.40924 0.63935 -1.47660 2.67624 -2.56989 -0.00896 -0.00513 2.55580 -1.24877 2.92160 0.83890 0.83224 -1.28058 2.91990 2.95421 0.84140 -1.24131 -0.95093 -3.08283 1.18688 -2.98483 1.16646 -0.84703 1.16181 -0.97009 -2.98357 1.62538 -1.51478 -2.52822 0.61482 -0.47583 2.66720 0.05510 -3.11836 -3.08789 0.02184 3.11664 -0.02795 -0.02361 3.11498 3.10730 -0.03110 -0.00364 3.14114 0.00718 -3.13861 -3.13138 0.00601 -0.01388 3.13921 3.12450 -0.00559 0.01216 -3.14106 -3.12521 0.00475 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00034 0.00029 0.00030 0.00037 -0.00008 -0.00010 -0.00010 -0.00013 -0.00002 -0.00001 0.00003 0.00004 0.00007 0.00009 -0.00005 -0.00005 0.00004 0.00009 0.00002 0.00007 -0.00005 -0.00003 -0.00009 -0.00008 -0.00004 0.00003 -0.00004 -0.00002 0.00006 -0.00002 0.00001 0.00008 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00026 0.00024 0.00018 0.00017 0.00015 0.00009 0.00028 0.00026 0.00020 0.00011 0.00010 0.00009 0.00015 0.00014 0.00013 0.00008 0.00007 0.00006 -0.00005 0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00010 0.00011 0.00004 0.00004 -0.00008 -0.00005 -0.00002 0.00001 -0.00003 -0.00005 -0.00003 -0.00005 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00002 0.00003 0.00007 -0.00002 -0.00003 0.00005 -0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00007 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00017 0.00015 0.00009 0.00028 0.00026 0.00020 0.00011 0.00010 0.00009 0.00015 0.00014 0.00013 0.00008 0.00007 0.00006 -0.00005 0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00010 0.00011 0.00004 0.00004 -0.00008 -0.00005 -0.00002 0.00001 -0.00003 -0.00005 -0.00003 -0.00005 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00002 0.00003 3.44456 3.34705 3.21239 2.68461 1.85106 2.58533 2.76152 2.58456 2.51819 1.91651 2.59293 2.49438 2.82664 2.83435 2.91606 2.86445 2.04650 2.04593 2.04607 2.04655 2.92244 2.93588 2.05747 2.05912 2.85093 2.06192 2.06021 2.64712 2.65103 2.63334 2.62877 2.04979 2.03999 2.62998 2.04663 2.63365 2.04869 2.04869 1.93303 2.12969 1.86792 2.28413 1.86459 2.12888 2.28582 1.85551 2.02010 2.01821 1.96919 2.11030 2.12290 2.03056 2.05207 2.05962 2.05830 2.01958 2.04941 2.04008 2.05864 2.06152 2.01587 1.87489 1.93369 1.87968 1.93635 1.91170 1.92596 1.98632 1.87289 1.86620 1.93449 1.91160 1.88874 1.99312 1.89968 1.86315 1.90389 1.92943 1.87038 2.15792 2.09062 2.03465 2.10992 2.03949 2.13336 2.13204 2.06542 2.08571 2.17045 2.22542 1.88718 1.94951 2.12755 2.20613 2.08740 2.09169 2.10409 2.08899 2.09342 2.10077 2.08963 2.08733 2.10617 -1.81584 0.30171 2.40957 -3.08925 0.13744 0.00046 -3.05604 -1.72332 0.42357 2.44673 1.48390 -2.65240 -0.62923 3.11774 -0.00734 -0.08204 3.07607 0.00702 -3.13481 3.05298 -0.08885 -3.11298 0.01142 -0.01150 3.13035 2.53370 0.02762 0.05095 -2.45513 -0.02446 -2.53416 2.47525 -0.03444 -3.12789 1.03942 -1.09100 -0.62766 -2.74354 1.40923 0.63937 -1.47651 2.67625 -2.56992 -0.00898 -0.00513 2.55582 -1.24851 2.92184 0.83908 0.83241 -1.28043 2.92000 2.95449 0.84165 -1.24111 -0.95082 -3.08272 1.18697 -2.98468 1.16660 -0.84689 1.16188 -0.97002 -2.98351 1.62532 -1.51476 -2.52827 0.61483 -0.47587 2.66723 0.05520 -3.11825 -3.08785 0.02188 3.11657 -0.02800 -0.02363 3.11500 3.10727 -0.03115 -0.00367 3.14109 0.00716 -3.13862 -3.13143 0.00597 -0.01388 3.13920 3.12451 -0.00559 0.01219 -3.14102 -3.12520 0.00478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001595 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.179155e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.8227 1.7712 1.6999 1.4206 0.9796 1.3681 1.4613 1.3677 1.3326 1.0142 1.3721 1.32 1.4958 1.4999 1.5431 1.5158 1.083 1.0827 1.0827 1.083 1.5465 1.5536 1.0888 1.0896 1.5086 1.0911 1.0902 1.4008 1.4029 1.3935 1.3911 1.0847 1.0795 1.3917 1.083 1.3937 1.0841 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.7533 122.021 107.0242 130.8722 106.8328 121.9739 130.9697 106.3135 115.7442 115.6362 112.827 120.9087 121.6321 116.3454 117.5729 118.0093 117.9282 115.714 117.4206 116.8903 117.9484 118.1182 115.5011 107.427 110.7941 107.6977 110.9435 109.5281 110.349 113.8104 107.3065 106.9264 110.837 109.5288 108.2137 114.1986 108.8434 106.7508 109.0842 110.548 107.1647 123.6405 119.7833 116.5761 120.8878 116.8548 122.2337 122.157 118.3403 119.5025 124.3588 127.5063 108.1272 111.6979 121.9012 126.401 119.5985 119.8457 120.5555 119.6904 119.9441 120.3651 119.7267 119.5954 120.6746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -104.0138 17.315 138.0869 -177.0065 7.8712 0.0221 -175.1002 -98.7536 24.253 140.1677 85.0049 -151.9885 -36.0738 178.6375 -0.4146 -4.6946 176.2533 0.4031 -179.6109 174.9213 -5.0927 -178.3647 0.6489 -0.656 179.3588 145.1684 1.5776 2.9183 -140.6725 -1.3988 -145.1948 141.8269 -1.9691 -179.2127 59.5523 -62.5076 -35.9615 -157.1966 80.7435 36.6323 -84.6028 153.3373 -147.2437 -0.5135 -0.2939 146.4363 -71.5494 167.3955 48.0653 47.6836 -73.3716 167.2982 169.2636 48.2084 -71.1218 -54.4843 -176.6329 68.0031 -171.0183 66.833 -48.531 66.5666 -55.5821 -170.9461 93.1273 -86.7903 -144.8561 35.2264 -27.2632 152.8192 3.1572 -178.6688 -176.9228 1.2511 178.5704 -1.6013 -1.3528 178.4754 178.0352 -1.7821 -0.2084 179.9743 0.4112 -179.8292 -179.4151 0.3445 -0.7953 179.8638 179.0207 -0.3202 0.6969 -179.9694 -179.0616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 924 597 89 89 2187.8890798854 36 36 36 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 -0.0522680555 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.977771 0.000000 5.928873 6.131890 0.000000 4.046328 3.312067 3.232275 0.000000 3.579122 6.176932 2.717469 3.066105 0.000000 3.354210 7.266952 3.845915 4.200837 1.368102 0.000000 5.247107 7.920874 2.759133 4.628560 2.218331 2.195153 0.000000 1.822747 4.723333 4.610286 2.390089 2.914729 3.286490 4.563686 0.000000 2.815727 4.599623 5.350136 2.856427 4.181517 4.543279 5.476044 1.495798 0.000000 2.817389 5.536432 4.421408 2.877712 3.159360 3.369063 4.074487 1.499870 1.515806 0.000000 2.808228 3.871896 3.833283 1.420608 2.520284 3.427679 4.515686 1.543149 2.643876 2.656819 0.000000 3.210354 5.078793 3.298443 2.443273 1.461344 2.475353 3.655749 2.545377 3.918493 3.417457 1.546475 0.000000 3.219615 3.157777 5.114952 2.402845 3.860138 4.675700 5.983648 2.529378 3.346644 3.903107 1.553599 2.544838 0.000000 4.658331 2.765263 5.207107 2.888160 4.525114 5.554976 6.603128 3.897024 4.655961 5.139153 2.571212 3.122788 1.508641 0.000000 5.768344 1.771193 5.617870 3.240545 5.517453 6.661059 7.427567 4.740996 5.158630 5.798419 3.476124 4.235652 2.565080 1.400787 0.000000 5.218010 4.040177 5.449243 3.864494 4.681965 5.658207 6.751640 4.758228 5.768879 6.027343 3.372840 3.279825 2.519248 1.402874 2.385079 0.000000 4.785448 6.656578 1.699939 3.422945 1.367677 2.199519 1.372121 3.832593 4.820628 3.631373 3.420643 2.573284 4.853642 5.329487 6.095709 5.511638 0.000000 4.489322 8.190016 3.815164 4.952980 2.168714 1.332573 1.319973 4.254056 5.290822 3.898951 4.469368 3.565576 5.848308 6.665267 7.666119 6.777670 2.154653 0.000000 7.054756 2.703491 6.185594 4.352492 6.435819 7.645393 8.250421 6.054388 6.515315 7.069656 4.690552 5.184459 3.847894 2.446699 1.393501 2.772837 6.885794 8.597080 0.000000 6.605155 4.540339 6.028171 4.836614 5.724981 6.777246 7.638042 6.065129 7.010474 7.257440 4.610722 4.426550 3.814684 2.445511 2.771126 1.391084 6.365920 7.803760 2.408896 0.000000 7.412853 4.010449 6.369288 5.037245 6.521108 7.692020 8.340196 6.618753 7.330410 7.713146 5.155192 5.259695 4.336092 2.828162 2.407186 2.407896 7.001240 8.653791 1.391728 1.393668 0.000000 3.730365 3.795730 5.289127 2.528206 4.625258 5.235761 5.920942 2.201809 1.082958 2.238809 2.792141 4.228776 3.333579 4.408677 4.622361 5.658825 5.107673 5.946280 5.938669 6.782018 6.899710 0.000000 2.871078 5.229102 6.391701 3.900420 5.015024 5.161523 6.266510 2.215574 1.082660 2.237654 3.524440 4.752409 3.972367 5.365065 5.887697 6.474759 5.739230 5.918863 7.272007 7.757129 8.103745 1.833678 0.000000 2.869560 6.571718 5.069555 3.925680 3.550349 3.333043 4.112800 2.217579 2.237941 1.082734 3.538256 4.052657 4.742275 6.054392 6.807756 6.853567 4.018496 3.696543 8.088736 8.124680 8.674388 3.126858 2.530344 0.000000 3.736175 5.508253 3.584584 2.576160 2.982263 3.452105 3.564565 2.211739 2.240059 1.082984 2.820829 3.434722 4.233032 5.237508 5.759248 6.101031 3.053408 3.741579 6.925344 7.211771 7.573275 2.534797 3.125318 1.831619 0.000000 2.910577 5.626380 4.281912 3.373594 2.065809 2.555518 4.211801 2.906913 4.380942 3.975859 2.185145 1.088767 2.702290 3.349391 4.651582 3.246226 3.351381 3.814689 5.581102 4.462235 5.499828 4.839140 5.038794 4.438856 4.221978 0.000000 4.254617 4.962398 2.987118 2.613043 2.061566 3.249504 3.986472 3.475971 4.725344 4.288289 2.169219 1.089646 2.866298 2.882465 3.869325 2.779737 2.749802 4.160990 4.577471 3.689335 4.496937 4.837474 5.630346 5.009692 4.109585 1.764757 0.000000 2.811227 4.100210 5.753755 3.339745 4.043322 4.605435 6.234397 2.804494 3.804205 4.294274 2.167771 2.729136 1.091121 2.131422 3.371486 2.656988 5.227131 5.883747 4.534584 4.024156 4.794490 4.040314 4.232465 4.950283 4.798537 2.435041 3.190506 0.000000 3.403662 2.689335 5.751822 2.674239 4.627411 5.375748 6.637676 2.622195 2.939209 3.893509 2.139758 3.459584 1.090219 2.149224 2.720323 3.381491 5.551453 6.501366 4.096357 4.564595 4.850474 2.769461 3.417276 4.748017 4.315213 3.669554 3.854049 1.755349 0.000000 4.546346 4.056745 2.262398 0.979556 2.674177 3.924923 3.947763 2.938067 3.514745 3.130563 1.990941 2.401637 3.172542 3.463869 3.813510 4.189574 2.688900 4.484700 4.725438 5.033690 5.262258 3.269645 4.589781 4.098737 2.542533 3.467527 2.380232 4.019656 3.606291 0.000000 2.718914 7.394388 4.750490 4.568373 2.090379 1.014169 3.184238 3.194644 4.504484 3.523365 3.532981 2.710318 4.556071 5.571507 6.780997 5.656678 3.163520 2.139271 7.828050 6.863900 7.860729 5.318978 4.952121 3.368527 3.893746 2.417974 3.620738 4.269345 5.221065 4.490658 0.000000 4.757987 4.904044 5.540552 4.200027 4.312576 5.097420 6.415777 4.627806 5.827235 5.940483 3.386764 2.952028 2.690823 2.142277 3.368453 1.084701 5.297036 6.272595 3.857455 2.144260 3.388804 5.917435 6.471823 6.637952 6.111251 2.591595 2.611076 2.441689 3.679405 4.470300 4.982903 0.000000 4.960136 9.167534 4.826133 5.949844 3.200192 2.112227 2.144500 4.989121 5.947829 4.535794 5.399180 4.534524 6.736479 7.633936 8.676341 7.725444 3.206428 1.079514 9.635096 8.776509 9.675512 6.698786 6.439857 4.091876 4.487976 4.638123 5.179724 6.675816 7.350222 5.523898 2.573494 7.146845 0.000000 7.913185 2.806975 6.769860 4.963501 7.294008 8.539758 9.002597 6.796795 7.075186 7.705414 5.501263 6.109988 4.712571 3.419502 2.148710 3.855750 7.633024 9.434138 1.083029 3.395051 2.154619 6.369417 7.819956 8.756829 7.499664 6.583957 5.505438 5.470467 4.788658 5.324599 8.765864 4.940329 10.485372 0.000000 7.191745 5.624216 6.513164 5.709714 6.149744 7.116131 7.983158 6.817433 7.877736 8.014141 5.382798 4.936592 4.667550 3.420657 3.855169 2.148485 6.782809 8.114320 3.394520 1.084122 2.155268 7.730014 8.615067 8.819529 7.969670 4.830981 4.151507 4.708407 5.495528 5.808898 7.185007 2.466412 9.044379 4.296756 0.000000 8.482843 4.848260 7.066456 6.009054 7.431479 8.618859 9.151380 7.681718 8.380151 8.739799 6.201761 6.227771 5.420166 3.912244 3.388451 3.395680 7.820014 9.530117 2.145351 2.158525 1.084118 7.911468 9.166058 9.708487 8.545345 6.466708 5.389075 5.858342 5.916315 6.157254 8.823664 4.290673 10.555981 2.477753 2.494781 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3577680 0.1785345 0.1541682 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= 576 RedAO= T EigKep= 1.66D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.97D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90421319353 -2100.90421319 1 2.094774008198e+03 -9.329790100330e+03 2.946282051973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11107 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.32D-14 1.00D-09 XBig12= 2.46D+02 5.59D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.32D-14 1.00D-09 XBig12= 4.24D+01 1.04D+00. 108 vectors produced by pass 2 Test12= 4.32D-14 1.00D-09 XBig12= 4.17D-01 9.82D-02. 108 vectors produced by pass 3 Test12= 4.32D-14 1.00D-09 XBig12= 2.91D-03 8.83D-03. 108 vectors produced by pass 4 Test12= 4.32D-14 1.00D-09 XBig12= 9.12D-06 3.00D-04. 108 vectors produced by pass 5 Test12= 4.32D-14 1.00D-09 XBig12= 1.80D-08 9.65D-06. 50 vectors produced by pass 6 Test12= 4.32D-14 1.00D-09 XBig12= 2.60D-11 4.09D-07. 3 vectors produced by pass 7 Test12= 4.32D-14 1.00D-09 XBig12= 3.48D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 701 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.236 -29.196 303.129 -25.074 2.866 312.190 355.917 -35.810 343.552 -39.361 12.668 377.479 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95968.800S Thu Nov 11 13:52:43 2021 -1.13382752e+00 1.84719069e+00 3.75418724e+00 3.29235956e+02 -2.91956631e+01 3.03129374e+02 -2.50739298e+01 2.86589536e+00 3.12190190e+02 -15.2126 -8.2579 -0.0006 0.0006 0.0012 6.8975 27.2418 34.0649 49.7380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7467 31.4523 49.5402 68.6936 78.6853 103.8126 119.4936 153.8732 159.4924 168.7543 184.5583 224.7560 267.8563 276.5977 282.2992 306.4838 318.3375 337.1264 362.2211 377.1583 398.4344 408.7646 426.9815 448.5457 456.3606 461.8193 475.9239 515.1397 533.1302 570.9580 598.5332 614.9481 637.5320 688.2734 713.1818 732.7397 741.4084 765.4220 781.0727 801.5303 828.2980 873.7917 892.2906 911.7793 916.9990 921.5882 945.7144 967.9059 974.3847 977.2820 1006.8182 1042.1938 1045.0877 1060.9410 1068.3067 1071.4360 1091.4477 1096.0584 1112.6418 1150.6309 1157.1569 1177.4657 1184.7274 1185.6273 1203.8490 1226.0953 1253.1249 1259.1976 1294.8575 1305.0866 1311.0293 1343.7425 1354.3767 1363.3530 1391.5325 1420.6696 1432.1808 1447.5254 1464.6212 1483.0521 1488.0042 1489.5380 1502.9159 1510.5066 1543.0048 1604.3038 1631.5531 3071.8286 3091.9105 3118.6005 3134.5371 3135.7587 3145.8587 3166.7249 3176.7908 3188.9372 3198.8311 3220.6082 3230.5372 3259.7599 3450.3801 3585.5871 7.8151 9.1917 7.1294 7.2004 5.2622 8.6154 7.1648 5.6047 5.3541 12.3322 7.1645 8.5624 4.5861 5.3869 5.0879 3.9715 4.3003 3.0694 1.4840 4.0538 4.7857 5.1042 4.3983 2.6890 2.8216 2.4081 1.4735 3.2710 8.4881 4.2454 3.8968 2.9478 3.9733 5.9587 7.1363 2.6745 4.5676 1.3079 1.1615 3.2331 4.4489 1.9643 1.6932 2.2290 1.3959 3.2805 1.4684 6.4617 1.4967 2.8059 1.3097 6.0690 2.4606 1.9690 2.0615 2.1500 2.1671 1.4864 3.4778 1.7849 2.3712 1.7722 1.0951 1.2864 1.9556 2.4556 2.2951 1.8479 2.0358 2.1654 2.7013 1.9158 7.3537 1.4352 1.3011 1.3823 1.9455 1.0881 2.1151 1.3636 1.2957 1.1622 2.4409 3.1131 2.0768 5.6065 6.2658 1.0606 1.0603 1.1040 1.0532 1.0556 1.1076 1.0873 1.0900 1.0945 1.0969 1.1202 1.1169 1.1025 1.0711 1.0857 0.0033 0.0054 0.0103 0.0200 0.0192 0.0547 0.0603 0.0782 0.0802 0.2069 0.1438 0.2548 0.1939 0.2428 0.2389 0.2198 0.2568 0.2055 0.1147 0.3398 0.4476 0.5025 0.4724 0.3188 0.3462 0.3026 0.1966 0.5114 1.4214 0.8154 0.8225 0.6568 0.9515 1.6631 2.1386 0.8461 1.4793 0.4515 0.4175 1.2238 1.7984 0.8836 0.7943 1.0918 0.6916 1.6416 0.7738 3.5667 0.8372 1.5789 0.7822 3.8839 1.5834 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26 0.820 1.335 0.761 27 0.833 1.303 0.721 28 0.870 1.216 0.621 29 0.888 1.177 0.580 30 0.927 1.094 0.502 31 0.957 1.035 0.452 32 0.974 1.000 0.425 0.264460e+23 22.422359 51.629390 0.121087e+08 7.083096 16.309431 0.100000e+01 0.000000 0.000000 0.249721e+09 8.397454 19.335854 0.874599e+07 6.941809 15.984105 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2100.9042132 3.282E-9 9.258E-6 0.275271 0.2945773 -2100.6096359 -2100.6086917 -2100.6776899 8.030057,-16.8517047,8.8216477,23.1259232,3.1739471,2.8065892 C01 [X(C14H15Cl2N3O1S1)] -0.3000847 -3.3189788 -2.7723508 -0.2688486 -0.0910958 -0.0423748 -0.027625 -0.674969 -0.3378354 0.0125419 -0.2474338 -0.5825257 -0.1205697 -0.057794 0.0941473 -0.0558043 -0.1723149 0.230004 0.1221722 0.2280756 -1.0074578 -0.6672744 -0.3434269 -0.2780022 -0.1176452 -1.1824494 -0.2286485 -0.2193179 -0.2905626 -0.6910232 -0.8852606 0.0851836 -0.0006673 0.271859 -1.3218444 -0.1078815 -0.0368392 -0.0921069 -0.7270013 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318.3081492|36.1985861|313.017923|12.3217336|13.9237301|313.2294479 0.000000494 -0.000005840 -0.000018095 0.000010339 -0.000011141 -0.000009349 -0.000005223 -0.000007298 0.000017059 -0.000001297 0.000004632 0.000002780 0.000003826 0.000000740 0.000005536 -0.000004422 0.000008472 0.000013369 -0.000003342 0.000005814 0.000011986 0.000013556 0.000015259 0.000004978 0.000000280 -0.000017707 -0.000010437 0.000004058 -0.000015595 -0.000001361 -0.000007031 -0.000025841 -0.000003363 -0.000003528 0.000011615 -0.000014314 0.000003933 0.000001125 -0.000007967 0.000002539 0.000002075 -0.000019579 0.000001234 -0.000005699 0.000005315 -0.000004144 0.000007673 -0.000001265 -0.000008058 0.000004740 0.000026638 -0.000000045 0.000009830 0.000018215 0.000003115 0.000000481 -0.000007157 -0.000004283 0.000012161 -0.000003417 -0.000003954 0.000005020 -0.000002435 0.000011261 -0.000014657 -0.000006432 0.000011750 -0.000014568 -0.000009337 0.000003540 -0.000006543 0.000000196 0.000005863 -0.000011788 0.000007980 -0.000006897 0.000009575 0.000000397 -0.000005540 0.000006150 0.000010382 0.000000106 0.000005509 -0.000012323 0.000004294 -0.000004212 -0.000013105 0.000006113 -0.000016037 0.000012325 -0.000007231 0.000008642 0.000001043 -0.000006287 0.000013074 -0.000006810 -0.000005421 0.000004350 0.000013451 0.000001976 -0.000004981 -0.000001855 -0.000007528 0.000016604 -0.000002635 -0.000004047 0.000008364 -0.000000414 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 11-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF1 #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 prothioconazole CONF15 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 35 35 32 16 14 14 14 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 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 14.2400000 14.2400000 13.6000000 5.6000000 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 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 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 597 A 576 A 576 924 597 89 89 2187.8890798854 36 36 36 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 -0.0522680555 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.977771 0.000000 5.928873 6.131890 0.000000 4.046328 3.312067 3.232275 0.000000 3.579122 6.176932 2.717469 3.066105 0.000000 3.354210 7.266952 3.845915 4.200837 1.368102 0.000000 5.247107 7.920874 2.759133 4.628560 2.218331 2.195153 0.000000 1.822747 4.723333 4.610286 2.390089 2.914729 3.286490 4.563686 0.000000 2.815727 4.599623 5.350136 2.856427 4.181517 4.543279 5.476044 1.495798 0.000000 2.817389 5.536432 4.421408 2.877712 3.159360 3.369063 4.074487 1.499870 1.515806 0.000000 2.808228 3.871896 3.833283 1.420608 2.520284 3.427679 4.515686 1.543149 2.643876 2.656819 0.000000 3.210354 5.078793 3.298443 2.443273 1.461344 2.475353 3.655749 2.545377 3.918493 3.417457 1.546475 0.000000 3.219615 3.157777 5.114952 2.402845 3.860138 4.675700 5.983648 2.529378 3.346644 3.903107 1.553599 2.544838 0.000000 4.658331 2.765263 5.207107 2.888160 4.525114 5.554976 6.603128 3.897024 4.655961 5.139153 2.571212 3.122788 1.508641 0.000000 5.768344 1.771193 5.617870 3.240545 5.517453 6.661059 7.427567 4.740996 5.158630 5.798419 3.476124 4.235652 2.565080 1.400787 0.000000 5.218010 4.040177 5.449243 3.864494 4.681965 5.658207 6.751640 4.758228 5.768879 6.027343 3.372840 3.279825 2.519248 1.402874 2.385079 0.000000 4.785448 6.656578 1.699939 3.422945 1.367677 2.199519 1.372121 3.832593 4.820628 3.631373 3.420643 2.573284 4.853642 5.329487 6.095709 5.511638 0.000000 4.489322 8.190016 3.815164 4.952980 2.168714 1.332573 1.319973 4.254056 5.290822 3.898951 4.469368 3.565576 5.848308 6.665267 7.666119 6.777670 2.154653 0.000000 7.054756 2.703491 6.185594 4.352492 6.435819 7.645393 8.250421 6.054388 6.515315 7.069656 4.690552 5.184459 3.847894 2.446699 1.393501 2.772837 6.885794 8.597080 0.000000 6.605155 4.540339 6.028171 4.836614 5.724981 6.777246 7.638042 6.065129 7.010474 7.257440 4.610722 4.426550 3.814684 2.445511 2.771126 1.391084 6.365920 7.803760 2.408896 0.000000 7.412853 4.010449 6.369288 5.037245 6.521108 7.692020 8.340196 6.618753 7.330410 7.713146 5.155192 5.259695 4.336092 2.828162 2.407186 2.407896 7.001240 8.653791 1.391728 1.393668 0.000000 3.730365 3.795730 5.289127 2.528206 4.625258 5.235761 5.920942 2.201809 1.082958 2.238809 2.792141 4.228776 3.333579 4.408677 4.622361 5.658825 5.107673 5.946280 5.938669 6.782018 6.899710 0.000000 2.871078 5.229102 6.391701 3.900420 5.015024 5.161523 6.266510 2.215574 1.082660 2.237654 3.524440 4.752409 3.972367 5.365065 5.887697 6.474759 5.739230 5.918863 7.272007 7.757129 8.103745 1.833678 0.000000 2.869560 6.571718 5.069555 3.925680 3.550349 3.333043 4.112800 2.217579 2.237941 1.082734 3.538256 4.052657 4.742275 6.054392 6.807756 6.853567 4.018496 3.696543 8.088736 8.124680 8.674388 3.126858 2.530344 0.000000 3.736175 5.508253 3.584584 2.576160 2.982263 3.452105 3.564565 2.211739 2.240059 1.082984 2.820829 3.434722 4.233032 5.237508 5.759248 6.101031 3.053408 3.741579 6.925344 7.211771 7.573275 2.534797 3.125318 1.831619 0.000000 2.910577 5.626380 4.281912 3.373594 2.065809 2.555518 4.211801 2.906913 4.380942 3.975859 2.185145 1.088767 2.702290 3.349391 4.651582 3.246226 3.351381 3.814689 5.581102 4.462235 5.499828 4.839140 5.038794 4.438856 4.221978 0.000000 4.254617 4.962398 2.987118 2.613043 2.061566 3.249504 3.986472 3.475971 4.725344 4.288289 2.169219 1.089646 2.866298 2.882465 3.869325 2.779737 2.749802 4.160990 4.577471 3.689335 4.496937 4.837474 5.630346 5.009692 4.109585 1.764757 0.000000 2.811227 4.100210 5.753755 3.339745 4.043322 4.605435 6.234397 2.804494 3.804205 4.294274 2.167771 2.729136 1.091121 2.131422 3.371486 2.656988 5.227131 5.883747 4.534584 4.024156 4.794490 4.040314 4.232465 4.950283 4.798537 2.435041 3.190506 0.000000 3.403662 2.689335 5.751822 2.674239 4.627411 5.375748 6.637676 2.622195 2.939209 3.893509 2.139758 3.459584 1.090219 2.149224 2.720323 3.381491 5.551453 6.501366 4.096357 4.564595 4.850474 2.769461 3.417276 4.748017 4.315213 3.669554 3.854049 1.755349 0.000000 4.546346 4.056745 2.262398 0.979556 2.674177 3.924923 3.947763 2.938067 3.514745 3.130563 1.990941 2.401637 3.172542 3.463869 3.813510 4.189574 2.688900 4.484700 4.725438 5.033690 5.262258 3.269645 4.589781 4.098737 2.542533 3.467527 2.380232 4.019656 3.606291 0.000000 2.718914 7.394388 4.750490 4.568373 2.090379 1.014169 3.184238 3.194644 4.504484 3.523365 3.532981 2.710318 4.556071 5.571507 6.780997 5.656678 3.163520 2.139271 7.828050 6.863900 7.860729 5.318978 4.952121 3.368527 3.893746 2.417974 3.620738 4.269345 5.221065 4.490658 0.000000 4.757987 4.904044 5.540552 4.200027 4.312576 5.097420 6.415777 4.627806 5.827235 5.940483 3.386764 2.952028 2.690823 2.142277 3.368453 1.084701 5.297036 6.272595 3.857455 2.144260 3.388804 5.917435 6.471823 6.637952 6.111251 2.591595 2.611076 2.441689 3.679405 4.470300 4.982903 0.000000 4.960136 9.167534 4.826133 5.949844 3.200192 2.112227 2.144500 4.989121 5.947829 4.535794 5.399180 4.534524 6.736479 7.633936 8.676341 7.725444 3.206428 1.079514 9.635096 8.776509 9.675512 6.698786 6.439857 4.091876 4.487976 4.638123 5.179724 6.675816 7.350222 5.523898 2.573494 7.146845 0.000000 7.913185 2.806975 6.769860 4.963501 7.294008 8.539758 9.002597 6.796795 7.075186 7.705414 5.501263 6.109988 4.712571 3.419502 2.148710 3.855750 7.633024 9.434138 1.083029 3.395051 2.154619 6.369417 7.819956 8.756829 7.499664 6.583957 5.505438 5.470467 4.788658 5.324599 8.765864 4.940329 10.485372 0.000000 7.191745 5.624216 6.513164 5.709714 6.149744 7.116131 7.983158 6.817433 7.877736 8.014141 5.382798 4.936592 4.667550 3.420657 3.855169 2.148485 6.782809 8.114320 3.394520 1.084122 2.155268 7.730014 8.615067 8.819529 7.969670 4.830981 4.151507 4.708407 5.495528 5.808898 7.185007 2.466412 9.044379 4.296756 0.000000 8.482843 4.848260 7.066456 6.009054 7.431479 8.618859 9.151380 7.681718 8.380151 8.739799 6.201761 6.227771 5.420166 3.912244 3.388451 3.395680 7.820014 9.530117 2.145351 2.158525 1.084118 7.911468 9.166058 9.708487 8.545345 6.466708 5.389075 5.858342 5.916315 6.157254 8.823664 4.290673 10.555981 2.477753 2.494781 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3577680 0.1785345 0.1541682 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= 576 RedAO= T EigKep= 1.66D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.97D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90421319337 -2100.90421319 1 2.094774008193e+03 -9.329790099441e+03 2.946282051090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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. PT926.700S Thu Nov 11 13:53:45 2021 GINC-BRAOJOS PAULAPLA 11-Nov-2021 0 Wavefunction prothioconazole CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2100.9042132 RMSD=4.781e-09 Dipole=-0.300084,-3.3189785,-2.7723508 Quadrupole=8.0300546,-16.8516991,8.8216445,23.1259271,3.1739469,2.8065913 PG=C01 [X(C14H15Cl2N3O1S1)] 0 -1.3010240001 -3.0048021633 -0.5163216607 0 2.8982942067 -0.1169626863 2.6077553715 0 -1.7139041724 2.894070605 -0.0869396727 0 -0.0444115857 0.4404216257 1.1936860564 0 -1.8871612932 0.447464285 -1.2568692268 0 -2.8444033913 -0.3370570674 -1.8398930689 0 -3.8175295418 1.5404595226 -1.2511185739 0 -1.1318783324 -1.6187070092 0.6552321313 0 -1.281606607 -1.9687052809 2.101778086 0 -2.3852423341 -1.2232461792 1.3779358777 0 -0.0970224671 -0.5699513855 0.1964366927 0 -0.4889535983 0.0307973397 -1.1736273133 0 1.3081866601 -1.2276482464 0.1158700766 0 2.4353430821 -0.2518657027 -0.1151394591 0 3.1824272837 0.3293828852 0.91743906 0 2.7801639692 0.1173525239 -1.4238911585 0 -2.4970011264 1.6140380351 -0.8857325495 0 -3.9823444609 0.3556916576 -1.8092315265 0 4.2003921974 1.248735905 0.6717106104 0 3.7909523857 1.0345749213 -1.6924536366 0 4.4998831931 1.6087486513 -0.6388632472 0 -0.6640876495 -1.4135728694 2.7969732248 0 -1.450927676 -3.0086347325 2.3508373072 0 -3.2912394008 -1.7654781333 1.1382150402 0 -2.5153134522 -0.1697110983 1.5924131238 0 -0.3164405792 -0.6862630168 -1.9745502111 0 0.1176258044 0.9142348731 -1.3709269089 0 1.3059111641 -1.9666356998 -0.6868989318 0 1.4559712741 -1.7686465915 1.0507811828 0 -0.5195980165 1.2445364344 0.8985118998 0 -2.6527779224 -1.288337458 -2.1346546392 0 2.236766585 -0.3348417013 -2.2465789655 0 -4.9040124758 -0.0433994501 -2.2049660675 0 4.7534308301 1.6746682024 1.4997693724 0 4.0259001194 1.2960967598 -2.7179904634 0 5.290365403 2.3256670249 -0.8298575058 Gaussian 16 11-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF1 #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 prothioconazole CONF15 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 35 35 32 16 14 14 14 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 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 14.2400000 14.2400000 13.6000000 5.6000000 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 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 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 597 A 576 A 576 924 597 89 89 2187.8890798854 36 36 36 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 -0.0522680555 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.977771 0.000000 5.928873 6.131890 0.000000 4.046328 3.312067 3.232275 0.000000 3.579122 6.176932 2.717469 3.066105 0.000000 3.354210 7.266952 3.845915 4.200837 1.368102 0.000000 5.247107 7.920874 2.759133 4.628560 2.218331 2.195153 0.000000 1.822747 4.723333 4.610286 2.390089 2.914729 3.286490 4.563686 0.000000 2.815727 4.599623 5.350136 2.856427 4.181517 4.543279 5.476044 1.495798 0.000000 2.817389 5.536432 4.421408 2.877712 3.159360 3.369063 4.074487 1.499870 1.515806 0.000000 2.808228 3.871896 3.833283 1.420608 2.520284 3.427679 4.515686 1.543149 2.643876 2.656819 0.000000 3.210354 5.078793 3.298443 2.443273 1.461344 2.475353 3.655749 2.545377 3.918493 3.417457 1.546475 0.000000 3.219615 3.157777 5.114952 2.402845 3.860138 4.675700 5.983648 2.529378 3.346644 3.903107 1.553599 2.544838 0.000000 4.658331 2.765263 5.207107 2.888160 4.525114 5.554976 6.603128 3.897024 4.655961 5.139153 2.571212 3.122788 1.508641 0.000000 5.768344 1.771193 5.617870 3.240545 5.517453 6.661059 7.427567 4.740996 5.158630 5.798419 3.476124 4.235652 2.565080 1.400787 0.000000 5.218010 4.040177 5.449243 3.864494 4.681965 5.658207 6.751640 4.758228 5.768879 6.027343 3.372840 3.279825 2.519248 1.402874 2.385079 0.000000 4.785448 6.656578 1.699939 3.422945 1.367677 2.199519 1.372121 3.832593 4.820628 3.631373 3.420643 2.573284 4.853642 5.329487 6.095709 5.511638 0.000000 4.489322 8.190016 3.815164 4.952980 2.168714 1.332573 1.319973 4.254056 5.290822 3.898951 4.469368 3.565576 5.848308 6.665267 7.666119 6.777670 2.154653 0.000000 7.054756 2.703491 6.185594 4.352492 6.435819 7.645393 8.250421 6.054388 6.515315 7.069656 4.690552 5.184459 3.847894 2.446699 1.393501 2.772837 6.885794 8.597080 0.000000 6.605155 4.540339 6.028171 4.836614 5.724981 6.777246 7.638042 6.065129 7.010474 7.257440 4.610722 4.426550 3.814684 2.445511 2.771126 1.391084 6.365920 7.803760 2.408896 0.000000 7.412853 4.010449 6.369288 5.037245 6.521108 7.692020 8.340196 6.618753 7.330410 7.713146 5.155192 5.259695 4.336092 2.828162 2.407186 2.407896 7.001240 8.653791 1.391728 1.393668 0.000000 3.730365 3.795730 5.289127 2.528206 4.625258 5.235761 5.920942 2.201809 1.082958 2.238809 2.792141 4.228776 3.333579 4.408677 4.622361 5.658825 5.107673 5.946280 5.938669 6.782018 6.899710 0.000000 2.871078 5.229102 6.391701 3.900420 5.015024 5.161523 6.266510 2.215574 1.082660 2.237654 3.524440 4.752409 3.972367 5.365065 5.887697 6.474759 5.739230 5.918863 7.272007 7.757129 8.103745 1.833678 0.000000 2.869560 6.571718 5.069555 3.925680 3.550349 3.333043 4.112800 2.217579 2.237941 1.082734 3.538256 4.052657 4.742275 6.054392 6.807756 6.853567 4.018496 3.696543 8.088736 8.124680 8.674388 3.126858 2.530344 0.000000 3.736175 5.508253 3.584584 2.576160 2.982263 3.452105 3.564565 2.211739 2.240059 1.082984 2.820829 3.434722 4.233032 5.237508 5.759248 6.101031 3.053408 3.741579 6.925344 7.211771 7.573275 2.534797 3.125318 1.831619 0.000000 2.910577 5.626380 4.281912 3.373594 2.065809 2.555518 4.211801 2.906913 4.380942 3.975859 2.185145 1.088767 2.702290 3.349391 4.651582 3.246226 3.351381 3.814689 5.581102 4.462235 5.499828 4.839140 5.038794 4.438856 4.221978 0.000000 4.254617 4.962398 2.987118 2.613043 2.061566 3.249504 3.986472 3.475971 4.725344 4.288289 2.169219 1.089646 2.866298 2.882465 3.869325 2.779737 2.749802 4.160990 4.577471 3.689335 4.496937 4.837474 5.630346 5.009692 4.109585 1.764757 0.000000 2.811227 4.100210 5.753755 3.339745 4.043322 4.605435 6.234397 2.804494 3.804205 4.294274 2.167771 2.729136 1.091121 2.131422 3.371486 2.656988 5.227131 5.883747 4.534584 4.024156 4.794490 4.040314 4.232465 4.950283 4.798537 2.435041 3.190506 0.000000 3.403662 2.689335 5.751822 2.674239 4.627411 5.375748 6.637676 2.622195 2.939209 3.893509 2.139758 3.459584 1.090219 2.149224 2.720323 3.381491 5.551453 6.501366 4.096357 4.564595 4.850474 2.769461 3.417276 4.748017 4.315213 3.669554 3.854049 1.755349 0.000000 4.546346 4.056745 2.262398 0.979556 2.674177 3.924923 3.947763 2.938067 3.514745 3.130563 1.990941 2.401637 3.172542 3.463869 3.813510 4.189574 2.688900 4.484700 4.725438 5.033690 5.262258 3.269645 4.589781 4.098737 2.542533 3.467527 2.380232 4.019656 3.606291 0.000000 2.718914 7.394388 4.750490 4.568373 2.090379 1.014169 3.184238 3.194644 4.504484 3.523365 3.532981 2.710318 4.556071 5.571507 6.780997 5.656678 3.163520 2.139271 7.828050 6.863900 7.860729 5.318978 4.952121 3.368527 3.893746 2.417974 3.620738 4.269345 5.221065 4.490658 0.000000 4.757987 4.904044 5.540552 4.200027 4.312576 5.097420 6.415777 4.627806 5.827235 5.940483 3.386764 2.952028 2.690823 2.142277 3.368453 1.084701 5.297036 6.272595 3.857455 2.144260 3.388804 5.917435 6.471823 6.637952 6.111251 2.591595 2.611076 2.441689 3.679405 4.470300 4.982903 0.000000 4.960136 9.167534 4.826133 5.949844 3.200192 2.112227 2.144500 4.989121 5.947829 4.535794 5.399180 4.534524 6.736479 7.633936 8.676341 7.725444 3.206428 1.079514 9.635096 8.776509 9.675512 6.698786 6.439857 4.091876 4.487976 4.638123 5.179724 6.675816 7.350222 5.523898 2.573494 7.146845 0.000000 7.913185 2.806975 6.769860 4.963501 7.294008 8.539758 9.002597 6.796795 7.075186 7.705414 5.501263 6.109988 4.712571 3.419502 2.148710 3.855750 7.633024 9.434138 1.083029 3.395051 2.154619 6.369417 7.819956 8.756829 7.499664 6.583957 5.505438 5.470467 4.788658 5.324599 8.765864 4.940329 10.485372 0.000000 7.191745 5.624216 6.513164 5.709714 6.149744 7.116131 7.983158 6.817433 7.877736 8.014141 5.382798 4.936592 4.667550 3.420657 3.855169 2.148485 6.782809 8.114320 3.394520 1.084122 2.155268 7.730014 8.615067 8.819529 7.969670 4.830981 4.151507 4.708407 5.495528 5.808898 7.185007 2.466412 9.044379 4.296756 0.000000 8.482843 4.848260 7.066456 6.009054 7.431479 8.618859 9.151380 7.681718 8.380151 8.739799 6.201761 6.227771 5.420166 3.912244 3.388451 3.395680 7.820014 9.530117 2.145351 2.158525 1.084118 7.911468 9.166058 9.708487 8.545345 6.466708 5.389075 5.858342 5.916315 6.157254 8.823664 4.290673 10.555981 2.477753 2.494781 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3577680 0.1785345 0.1541682 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= 576 RedAO= T EigKep= 1.66D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.97D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90421319337 -2100.90421319 1 2.094774008193e+03 -9.329790099441e+03 2.946282051090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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 4.0397 306.91 0.0001 0.000 88 90 0.69458 -2100.75575690 2 Singlet-A 4.3292 286.39 0.1276 0.000 89 90 0.69561 3 Singlet-A 4.8284 256.78 0.0038 0.000 89 91 0.70340 4 Singlet-A 4.9273 251.63 0.0047 0.000 87 91 -0.12030 89 92 0.68933 5 Singlet-A 5.0192 247.02 0.0017 0.000 88 91 0.69771 6 Singlet-A 5.1019 243.02 0.0036 0.000 86 92 -0.28162 87 90 0.17641 87 91 0.40575 88 92 0.43821 89 92 0.13216 7 Singlet-A 5.1363 241.39 0.0120 0.000 86 92 0.19041 87 90 -0.31088 87 91 -0.26570 88 92 0.53118 8 Singlet-A 5.1691 239.86 0.0028 0.000 86 90 -0.13566 86 92 0.16709 87 90 0.59816 87 91 -0.25297 88 92 0.14779 9 Singlet-A 5.2003 238.42 0.0052 0.000 89 93 0.70035 10 Singlet-A 5.3946 229.83 0.0384 0.000 89 94 0.64068 89 95 0.11774 89 98 -0.21801 PT35778S Thu Nov 11 14:31:17 2021 GINC-BRAOJOS PAULAPLA 11-Nov-2021 0 Electronic spectrum prothioconazole CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2100.9042132 RMSD=4.764e-09 PG=C01 [X(C14H15Cl2N3O1S1)] 0 -1.3010240001 -3.0048021633 -0.5163216607 0 2.8982942067 -0.1169626863 2.6077553715 0 -1.7139041724 2.894070605 -0.0869396727 0 -0.0444115857 0.4404216257 1.1936860564 0 -1.8871612932 0.447464285 -1.2568692268 0 -2.8444033913 -0.3370570674 -1.8398930689 0 -3.8175295418 1.5404595226 -1.2511185739 0 -1.1318783324 -1.6187070092 0.6552321313 0 -1.281606607 -1.9687052809 2.101778086 0 -2.3852423341 -1.2232461792 1.3779358777 0 -0.0970224671 -0.5699513855 0.1964366927 0 -0.4889535983 0.0307973397 -1.1736273133 0 1.3081866601 -1.2276482464 0.1158700766 0 2.4353430821 -0.2518657027 -0.1151394591 0 3.1824272837 0.3293828852 0.91743906 0 2.7801639692 0.1173525239 -1.4238911585 0 -2.4970011264 1.6140380351 -0.8857325495 0 -3.9823444609 0.3556916576 -1.8092315265 0 4.2003921974 1.248735905 0.6717106104 0 3.7909523857 1.0345749213 -1.6924536366 0 4.4998831931 1.6087486513 -0.6388632472 0 -0.6640876495 -1.4135728694 2.7969732248 0 -1.450927676 -3.0086347325 2.3508373072 0 -3.2912394008 -1.7654781333 1.1382150402 0 -2.5153134522 -0.1697110983 1.5924131238 0 -0.3164405792 -0.6862630168 -1.9745502111 0 0.1176258044 0.9142348731 -1.3709269089 0 1.3059111641 -1.9666356998 -0.6868989318 0 1.4559712741 -1.7686465915 1.0507811828 0 -0.5195980165 1.2445364344 0.8985118998 0 -2.6527779224 -1.288337458 -2.1346546392 0 2.236766585 -0.3348417013 -2.2465789655 0 -4.9040124758 -0.0433994501 -2.2049660675 0 4.7534308301 1.6746682024 1.4997693724 0 4.0259001194 1.2960967598 -2.7179904634 0 5.290365403 2.3256670249 -0.8298575058 Gaussian 16 11-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF1 #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 prothioconazole CONF15 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 35 35 32 16 14 14 14 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 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 14.2400000 14.2400000 13.6000000 5.6000000 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 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 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 1104 A 978 A 978 1431 1104 89 89 2187.8890798854 36 36 36 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 -0.0522680555 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.977771 0.000000 5.928873 6.131890 0.000000 4.046328 3.312067 3.232275 0.000000 3.579122 6.176932 2.717469 3.066105 0.000000 3.354210 7.266952 3.845915 4.200837 1.368102 0.000000 5.247107 7.920874 2.759133 4.628560 2.218331 2.195153 0.000000 1.822747 4.723333 4.610286 2.390089 2.914729 3.286490 4.563686 0.000000 2.815727 4.599623 5.350136 2.856427 4.181517 4.543279 5.476044 1.495798 0.000000 2.817389 5.536432 4.421408 2.877712 3.159360 3.369063 4.074487 1.499870 1.515806 0.000000 2.808228 3.871896 3.833283 1.420608 2.520284 3.427679 4.515686 1.543149 2.643876 2.656819 0.000000 3.210354 5.078793 3.298443 2.443273 1.461344 2.475353 3.655749 2.545377 3.918493 3.417457 1.546475 0.000000 3.219615 3.157777 5.114952 2.402845 3.860138 4.675700 5.983648 2.529378 3.346644 3.903107 1.553599 2.544838 0.000000 4.658331 2.765263 5.207107 2.888160 4.525114 5.554976 6.603128 3.897024 4.655961 5.139153 2.571212 3.122788 1.508641 0.000000 5.768344 1.771193 5.617870 3.240545 5.517453 6.661059 7.427567 4.740996 5.158630 5.798419 3.476124 4.235652 2.565080 1.400787 0.000000 5.218010 4.040177 5.449243 3.864494 4.681965 5.658207 6.751640 4.758228 5.768879 6.027343 3.372840 3.279825 2.519248 1.402874 2.385079 0.000000 4.785448 6.656578 1.699939 3.422945 1.367677 2.199519 1.372121 3.832593 4.820628 3.631373 3.420643 2.573284 4.853642 5.329487 6.095709 5.511638 0.000000 4.489322 8.190016 3.815164 4.952980 2.168714 1.332573 1.319973 4.254056 5.290822 3.898951 4.469368 3.565576 5.848308 6.665267 7.666119 6.777670 2.154653 0.000000 7.054756 2.703491 6.185594 4.352492 6.435819 7.645393 8.250421 6.054388 6.515315 7.069656 4.690552 5.184459 3.847894 2.446699 1.393501 2.772837 6.885794 8.597080 0.000000 6.605155 4.540339 6.028171 4.836614 5.724981 6.777246 7.638042 6.065129 7.010474 7.257440 4.610722 4.426550 3.814684 2.445511 2.771126 1.391084 6.365920 7.803760 2.408896 0.000000 7.412853 4.010449 6.369288 5.037245 6.521108 7.692020 8.340196 6.618753 7.330410 7.713146 5.155192 5.259695 4.336092 2.828162 2.407186 2.407896 7.001240 8.653791 1.391728 1.393668 0.000000 3.730365 3.795730 5.289127 2.528206 4.625258 5.235761 5.920942 2.201809 1.082958 2.238809 2.792141 4.228776 3.333579 4.408677 4.622361 5.658825 5.107673 5.946280 5.938669 6.782018 6.899710 0.000000 2.871078 5.229102 6.391701 3.900420 5.015024 5.161523 6.266510 2.215574 1.082660 2.237654 3.524440 4.752409 3.972367 5.365065 5.887697 6.474759 5.739230 5.918863 7.272007 7.757129 8.103745 1.833678 0.000000 2.869560 6.571718 5.069555 3.925680 3.550349 3.333043 4.112800 2.217579 2.237941 1.082734 3.538256 4.052657 4.742275 6.054392 6.807756 6.853567 4.018496 3.696543 8.088736 8.124680 8.674388 3.126858 2.530344 0.000000 3.736175 5.508253 3.584584 2.576160 2.982263 3.452105 3.564565 2.211739 2.240059 1.082984 2.820829 3.434722 4.233032 5.237508 5.759248 6.101031 3.053408 3.741579 6.925344 7.211771 7.573275 2.534797 3.125318 1.831619 0.000000 2.910577 5.626380 4.281912 3.373594 2.065809 2.555518 4.211801 2.906913 4.380942 3.975859 2.185145 1.088767 2.702290 3.349391 4.651582 3.246226 3.351381 3.814689 5.581102 4.462235 5.499828 4.839140 5.038794 4.438856 4.221978 0.000000 4.254617 4.962398 2.987118 2.613043 2.061566 3.249504 3.986472 3.475971 4.725344 4.288289 2.169219 1.089646 2.866298 2.882465 3.869325 2.779737 2.749802 4.160990 4.577471 3.689335 4.496937 4.837474 5.630346 5.009692 4.109585 1.764757 0.000000 2.811227 4.100210 5.753755 3.339745 4.043322 4.605435 6.234397 2.804494 3.804205 4.294274 2.167771 2.729136 1.091121 2.131422 3.371486 2.656988 5.227131 5.883747 4.534584 4.024156 4.794490 4.040314 4.232465 4.950283 4.798537 2.435041 3.190506 0.000000 3.403662 2.689335 5.751822 2.674239 4.627411 5.375748 6.637676 2.622195 2.939209 3.893509 2.139758 3.459584 1.090219 2.149224 2.720323 3.381491 5.551453 6.501366 4.096357 4.564595 4.850474 2.769461 3.417276 4.748017 4.315213 3.669554 3.854049 1.755349 0.000000 4.546346 4.056745 2.262398 0.979556 2.674177 3.924923 3.947763 2.938067 3.514745 3.130563 1.990941 2.401637 3.172542 3.463869 3.813510 4.189574 2.688900 4.484700 4.725438 5.033690 5.262258 3.269645 4.589781 4.098737 2.542533 3.467527 2.380232 4.019656 3.606291 0.000000 2.718914 7.394388 4.750490 4.568373 2.090379 1.014169 3.184238 3.194644 4.504484 3.523365 3.532981 2.710318 4.556071 5.571507 6.780997 5.656678 3.163520 2.139271 7.828050 6.863900 7.860729 5.318978 4.952121 3.368527 3.893746 2.417974 3.620738 4.269345 5.221065 4.490658 0.000000 4.757987 4.904044 5.540552 4.200027 4.312576 5.097420 6.415777 4.627806 5.827235 5.940483 3.386764 2.952028 2.690823 2.142277 3.368453 1.084701 5.297036 6.272595 3.857455 2.144260 3.388804 5.917435 6.471823 6.637952 6.111251 2.591595 2.611076 2.441689 3.679405 4.470300 4.982903 0.000000 4.960136 9.167534 4.826133 5.949844 3.200192 2.112227 2.144500 4.989121 5.947829 4.535794 5.399180 4.534524 6.736479 7.633936 8.676341 7.725444 3.206428 1.079514 9.635096 8.776509 9.675512 6.698786 6.439857 4.091876 4.487976 4.638123 5.179724 6.675816 7.350222 5.523898 2.573494 7.146845 0.000000 7.913185 2.806975 6.769860 4.963501 7.294008 8.539758 9.002597 6.796795 7.075186 7.705414 5.501263 6.109988 4.712571 3.419502 2.148710 3.855750 7.633024 9.434138 1.083029 3.395051 2.154619 6.369417 7.819956 8.756829 7.499664 6.583957 5.505438 5.470467 4.788658 5.324599 8.765864 4.940329 10.485372 0.000000 7.191745 5.624216 6.513164 5.709714 6.149744 7.116131 7.983158 6.817433 7.877736 8.014141 5.382798 4.936592 4.667550 3.420657 3.855169 2.148485 6.782809 8.114320 3.394520 1.084122 2.155268 7.730014 8.615067 8.819529 7.969670 4.830981 4.151507 4.708407 5.495528 5.808898 7.185007 2.466412 9.044379 4.296756 0.000000 8.482843 4.848260 7.066456 6.009054 7.431479 8.618859 9.151380 7.681718 8.380151 8.739799 6.201761 6.227771 5.420166 3.912244 3.388451 3.395680 7.820014 9.530117 2.145351 2.158525 1.084118 7.911468 9.166058 9.708487 8.545345 6.466708 5.389075 5.858342 5.916315 6.157254 8.823664 4.290673 10.555981 2.477753 2.494781 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3577680 0.1785345 0.1541682 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= 978 RedAO= T EigKep= 1.21D-06 NBF= 978 NBsUse= 975 1.00D-06 EigRej= 9.24D-07 NBFU= 975 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= 1096 1092 1095 1095 1096 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90887318167 -2100.97126045331 -0.062387271639 -2100.97085062962 0.000409823697 -2100.97178561633 -0.000934986715 -2100.97180837739 -0.000022761064 -2100.97181315750 -0.000004780108 -2100.97181411794 -0.000000960434 -2100.97181415092 -0.000000032987 -2100.97181415998 -0.000000009060 -2100.97181416024 -0.000000000256 -2100.97181416056 -0.000000000320 -2100.97181416036 0.000000000202 -2100.97181416 12 2.094473039488e+03 -9.329958882056e+03 2.946684201442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678036467 LenY= 3676816547 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. PT38454.900S Thu Nov 11 15:11:30 2021 GINC-BRAOJOS PAULAPLA 11-Nov-2021 0 Single Point prothioconazole CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2100.9718142 RMSD=3.824e-09 Dipole=-0.301746,-3.2945222,-2.7175424 Quadrupole=7.9307611,-16.570922,8.6401608,22.6843526,3.1638074,2.7412667 PG=C01 [X(C14H15Cl2N3O1S1)] 0 -1.3010240001 -3.0048021633 -0.5163216607 0 2.8982942067 -0.1169626863 2.6077553715 0 -1.7139041724 2.894070605 -0.0869396727 0 -0.0444115857 0.4404216257 1.1936860564 0 -1.8871612932 0.447464285 -1.2568692268 0 -2.8444033913 -0.3370570674 -1.8398930689 0 -3.8175295418 1.5404595226 -1.2511185739 0 -1.1318783324 -1.6187070092 0.6552321313 0 -1.281606607 -1.9687052809 2.101778086 0 -2.3852423341 -1.2232461792 1.3779358777 0 -0.0970224671 -0.5699513855 0.1964366927 0 -0.4889535983 0.0307973397 -1.1736273133 0 1.3081866601 -1.2276482464 0.1158700766 0 2.4353430821 -0.2518657027 -0.1151394591 0 3.1824272837 0.3293828852 0.91743906 0 2.7801639692 0.1173525239 -1.4238911585 0 -2.4970011264 1.6140380351 -0.8857325495 0 -3.9823444609 0.3556916576 -1.8092315265 0 4.2003921974 1.248735905 0.6717106104 0 3.7909523857 1.0345749213 -1.6924536366 0 4.4998831931 1.6087486513 -0.6388632472 0 -0.6640876495 -1.4135728694 2.7969732248 0 -1.450927676 -3.0086347325 2.3508373072 0 -3.2912394008 -1.7654781333 1.1382150402 0 -2.5153134522 -0.1697110983 1.5924131238 0 -0.3164405792 -0.6862630168 -1.9745502111 0 0.1176258044 0.9142348731 -1.3709269089 0 1.3059111641 -1.9666356998 -0.6868989318 0 1.4559712741 -1.7686465915 1.0507811828 0 -0.5195980165 1.2445364344 0.8985118998 0 -2.6527779224 -1.288337458 -2.1346546392 0 2.236766585 -0.3348417013 -2.2465789655 0 -4.9040124758 -0.0433994501 -2.2049660675 0 4.7534308301 1.6746682024 1.4997693724 0 4.0259001194 1.2960967598 -2.7179904634 0 5.290365403 2.3256670249 -0.8298575058