Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF120 octanol EM64L-G16RevC.01 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2639513/Gau-60318.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639513/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF120 #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 propiconazole_RR CONF120 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 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 0 1 1 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7316 1.7277 1.3983 1.4272 1.3931 1.4145 1.3345 1.4376 1.3358 1.3073 1.3106 1.3485 1.5329 1.5284 1.5211 1.515 1.0977 1.0979 1.0892 1.5256 1.0949 1.0953 1.089 1.0886 1.3942 1.3917 1.5221 1.0933 1.0946 1.3871 1.3845 1.0811 1.089 1.0916 1.0913 1.3836 1.0812 1.3832 1.0811 1.0784 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.9652 106.7167 121.917 109.8617 128.0401 102.6128 102.5069 106.6946 110.3848 110.6472 108.006 111.1975 109.8375 102.3342 112.3793 108.6371 113.4648 110.1279 109.6293 102.8903 111.3093 108.9417 111.6273 113.451 108.538 115.7424 109.1539 106.6064 110.3903 108.2292 106.2307 111.2467 108.5658 108.7553 110.1612 110.4453 107.567 123.4572 119.3689 117.1582 115.3573 107.764 109.1231 108.7665 109.6614 105.7184 121.9519 116.2514 121.7895 122.2693 119.4653 118.2651 112.4419 110.5008 111.3321 107.4826 107.3266 107.5329 119.063 120.2431 120.6939 118.7835 120.1751 121.0413 110.0737 123.1 126.8214 119.1709 119.9081 120.9201 114.941 121.8254 123.2306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 9.5394 126.6511 -111.5529 11.2058 133.2669 -105.2487 -28.2003 -146.8766 92.5407 34.3749 -85.3021 155.0498 176.02 0.5446 -92.1664 29.2123 145.9747 82.4281 -156.1933 -39.4308 -0.6694 -179.9189 -175.7922 4.9582 -0.2604 179.1287 0.4674 179.682 -0.1237 -179.5031 -54.6778 -175.1199 66.1938 61.6194 -58.8228 -177.509 -176.9511 62.6068 -56.0795 -47.1025 134.3838 -165.4882 15.9981 75.0149 -103.4988 -27.3148 92.1418 -144.8476 -148.6325 -29.1759 93.8348 88.0602 -152.4832 -29.4726 73.4044 -51.8317 -166.1843 -171.0919 63.672 -50.6806 -47.5116 -172.7477 72.8997 -67.9101 170.3766 56.0353 56.6892 -65.024 -179.3653 172.5615 50.8482 -63.4931 -0.8203 -179.8068 177.7239 -1.2626 179.9915 -0.2133 1.3852 -178.8196 66.7603 -173.1444 -53.7185 -172.0676 -51.9723 67.4536 -56.9022 63.1931 -177.381 -178.7626 1.2033 0.2786 -179.7555 -0.5121 179.4993 179.6904 -0.2982 -179.702 0.6544 0.3322 -179.3113 179.817 -0.542 -0.1944 179.4465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2190.8959227349 39 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= 602 RedAO= T EigKep= 2.18D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.01D-07 NBFU= 599 Berny optimization. local minimum Step number 20 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00306 0.00465 0.00492 0.00638 0.00754 0.01032 0.01289 0.01548 0.01881 0.02198 0.02256 0.02265 0.02282 0.02297 0.02303 0.02320 0.02636 0.02662 0.03402 0.03480 0.03713 0.03884 0.04509 0.04636 0.04873 0.05040 0.05210 0.05378 0.05601 0.05619 0.05665 0.05887 0.06811 0.07300 0.08272 0.08731 0.08806 0.09011 0.09491 0.10617 0.10851 0.11114 0.12532 0.12715 0.12763 0.15357 0.15815 0.15990 0.15992 0.16000 0.16006 0.16023 0.16072 0.16138 0.16710 0.20273 0.21428 0.22036 0.22435 0.22482 0.23328 0.24339 0.24633 0.24957 0.25028 0.25922 0.27656 0.28713 0.28982 0.29475 0.30187 0.30346 0.31044 0.31970 0.32512 0.33899 0.33983 0.34250 0.34283 0.34325 0.34433 0.34551 0.34729 0.34860 0.34955 0.34984 0.35295 0.35839 0.35868 0.35890 0.36137 0.36199 0.36596 0.39133 0.40393 0.41341 0.41369 0.42779 0.43723 0.45512 0.46232 0.47943 0.48374 0.49193 0.51794 0.53829 0.56271 0.57977 0.62040 0.64683 -1.08661328e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A66 A67 A68 A69 A70 A71 A72 A73 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33732 3.32921 2.68830 2.74582 2.67482 2.71230 2.57131 2.74215 2.54371 2.49619 2.50394 2.57509 2.91513 2.90323 2.87411 2.87074 2.07205 2.07207 2.05804 2.89961 2.07131 2.07279 2.05810 2.05561 2.64817 2.64190 2.89377 2.07078 2.07287 2.63185 2.62793 2.04437 2.06359 2.06858 2.06939 2.62426 2.04380 2.62361 2.04544 2.03776 2.03989 1.90686 1.86982 2.13333 1.91161 2.23465 1.79319 1.79591 1.86139 1.93921 1.91634 1.87172 1.94341 1.93045 1.77420 1.93865 1.88694 2.00267 1.92006 1.93278 1.79037 1.92775 1.88560 1.94581 1.98559 1.92350 2.01370 1.88992 1.86113 1.92820 1.89813 1.86628 1.94736 1.89598 1.88900 1.90403 1.92342 1.90340 2.16422 2.07431 2.04461 2.00437 1.88411 1.90043 1.90244 1.91245 1.85400 2.13400 2.02135 2.12783 2.13440 2.06850 2.08027 1.94861 1.93165 1.93846 1.88407 1.87576 1.88264 2.07188 2.10218 2.10913 2.06869 2.10489 2.10960 1.92336 2.14196 2.21787 2.07487 2.08946 2.11885 2.00068 2.12706 2.15543 -0.01042 2.02387 -2.11816 0.36869 2.50697 -1.65226 -0.38468 -2.46344 1.70565 0.60517 -1.47059 2.70758 3.06536 0.00808 -1.58565 0.51398 2.57841 1.45501 -2.72855 -0.66412 -0.00820 3.13228 -3.05923 0.08125 -0.00556 3.12942 0.00444 -3.13599 0.00087 -3.13398 -0.89155 -2.98644 1.20749 1.13640 -0.95849 -3.04776 -3.02453 1.16377 -0.92550 -0.88646 2.26563 -2.94391 0.20818 1.25986 -1.87124 -0.58195 1.48109 -2.61383 -2.67562 -0.61258 1.57569 1.41455 -2.80560 -0.61733 1.30149 -0.86916 -2.87208 -2.98186 1.13068 -0.87224 -0.79547 -2.96612 1.31414 -1.17179 2.98535 0.97969 0.97873 -1.14731 3.13022 3.02199 0.89594 -1.10971 -0.00940 3.13593 3.12186 -0.01600 -3.13636 -0.00015 0.01501 -3.13197 1.12405 -3.05994 -0.96925 -3.04308 -0.94388 1.14681 -1.02100 1.07820 -3.11430 -3.13162 0.01019 0.00646 -3.13491 -0.00447 3.13627 -3.14064 0.00009 -3.13988 0.00486 0.00149 -3.13696 3.13892 -0.00584 -0.00181 3.13661 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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-0.00140 -0.00128 0.00191 0.00195 0.00202 0.00137 0.00141 0.00148 0.00170 0.00174 0.00182 0.00084 0.00082 0.00080 0.00069 0.00068 0.00066 0.00067 0.00066 0.00063 0.00040 0.00036 0.00015 0.00012 -0.00032 -0.00019 -0.00009 0.00004 -0.00134 -0.00140 -0.00138 -0.00136 -0.00141 -0.00140 -0.00135 -0.00141 -0.00139 -0.00007 -0.00011 -0.00004 -0.00008 -0.00002 0.00004 -0.00016 -0.00010 -0.00016 -0.00009 -0.00012 -0.00004 0.00019 0.00011 0.00013 0.00005 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 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 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00014 -0.00013 -0.00013 0.00011 0.00011 0.00011 0.00011 0.00010 0.00011 -0.00004 -0.00004 -0.00004 0.00005 0.00013 0.00013 0.00014 0.00014 0.00005 0.00006 0.00006 -0.00016 -0.00003 -0.00008 0.00004 -0.00006 -0.00005 0.00011 -0.00002 -0.00003 -0.00004 0.00014 0.00012 0.00013 0.00015 0.00013 0.00014 0.00014 0.00012 0.00012 -0.00000 0.00002 -0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 3.33731 3.32920 2.68829 2.74582 2.67482 2.71229 2.57130 2.74215 2.54371 2.49619 2.50394 2.57508 2.91514 2.90322 2.87410 2.87073 2.07205 2.07207 2.05804 2.89961 2.07131 2.07279 2.05810 2.05561 2.64817 2.64190 2.89377 2.07078 2.07287 2.63185 2.62793 2.04437 2.06359 2.06858 2.06939 2.62426 2.04380 2.62361 2.04544 2.03776 2.03989 1.90686 1.86984 2.13334 1.91159 2.23465 1.79320 1.79591 1.86139 1.93922 1.91634 1.87172 1.94340 1.93044 1.77419 1.93863 1.88695 2.00269 1.92005 1.93279 1.79037 1.92774 1.88560 1.94581 1.98559 1.92351 2.01369 1.88992 1.86114 1.92819 1.89814 1.86628 1.94736 1.89599 1.88899 1.90403 1.92342 1.90340 2.16423 2.07430 2.04461 2.00436 1.88412 1.90043 1.90245 1.91245 1.85399 2.13401 2.02134 2.12783 2.13440 2.06850 2.08028 1.94862 1.93165 1.93846 1.88407 1.87576 1.88264 2.07188 2.10217 2.10913 2.06869 2.10489 2.10960 1.92337 2.14195 2.21787 2.07487 2.08946 2.11885 2.00067 2.12706 2.15543 -0.01055 2.02374 -2.11829 0.36879 2.50708 -1.65214 -0.38457 -2.46334 1.70575 0.60512 -1.47063 2.70753 3.06542 0.00820 -1.58551 0.51412 2.57855 1.45506 -2.72849 -0.66406 -0.00836 3.13225 -3.05931 0.08130 -0.00562 3.12937 0.00455 -3.13601 0.00084 -3.13402 -0.89140 -2.98631 1.20761 1.13655 -0.95836 -3.04762 -3.02439 1.16388 -0.92538 -0.88646 2.26564 -2.94391 0.20820 1.25987 -1.87121 -0.58199 1.48105 -2.61387 -2.67563 -0.61260 1.57568 1.41452 -2.80563 -0.61736 1.30146 -0.86917 -2.87210 -2.98191 1.13065 -0.87228 -0.79551 -2.96614 1.31411 -1.17174 2.98539 0.97974 0.97878 -1.14728 3.13025 3.02203 0.89598 -1.10968 -0.00938 3.13596 3.12186 -0.01599 -3.13638 -0.00017 0.01501 -3.13197 1.12405 -3.05993 -0.96925 -3.04307 -0.94387 1.14682 -1.02099 1.07821 -3.11429 -3.13162 0.01020 0.00646 -3.13491 -0.00447 3.13627 -3.14065 0.00009 -3.13988 0.00486 0.00148 -3.13696 3.13893 -0.00584 -0.00181 3.13661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000959 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.351638e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.766 1.7617 1.4226 1.453 1.4155 1.4353 1.3607 1.4511 1.3461 1.3209 1.325 1.3627 1.5426 1.5363 1.5209 1.5191 1.0965 1.0965 1.0891 1.5344 1.0961 1.0969 1.0891 1.0878 1.4013 1.398 1.5313 1.0958 1.0969 1.3927 1.3906 1.0818 1.092 1.0946 1.0951 1.3887 1.0815 1.3884 1.0824 1.0783 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.2553 107.133 122.2309 109.5269 128.0359 102.742 102.8983 106.6499 111.1083 109.7981 107.2419 111.3494 110.6066 101.6541 111.0764 108.1138 114.7447 110.0113 110.7402 102.5807 110.4519 108.0368 111.4868 113.7659 110.2087 115.3764 108.2844 106.635 110.4777 108.7549 106.93 111.5753 108.6316 108.2316 109.0931 110.204 109.0567 124.0008 118.8494 117.1473 114.8417 107.9518 108.8866 109.002 109.5753 106.2261 122.2691 115.8149 121.9157 122.292 118.5164 119.1909 111.6474 110.6754 111.0657 107.9491 107.4732 107.8675 118.71 120.4458 120.8441 118.527 120.6016 120.8714 110.2003 122.7252 127.0745 118.8814 119.7172 121.4012 114.6303 121.8715 123.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.3703 -179.617 -0.2559 179.6948 -179.9452 0.0054 -179.9019 0.2783 0.0853 -179.7345 179.8469 -0.3348 -0.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483491803 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326995 0.000000 2.941852 6.694449 0.000000 4.517531 6.650721 2.239419 0.000000 4.430802 8.146716 2.817535 2.834672 0.000000 5.698438 8.940704 3.793437 3.091630 1.334536 0.000000 5.896516 10.181722 4.072326 4.466628 2.168822 2.239232 0.000000 3.159260 6.049183 1.398287 1.393067 2.452223 3.275540 4.296137 0.000000 4.248205 7.460864 1.427243 2.296619 3.534154 4.140789 4.348883 2.314105 0.000000 4.927541 7.060572 2.297420 1.414516 3.785127 4.053174 4.958693 2.252796 1.521066 0.000000 4.593623 7.596631 2.445183 3.613610 4.959153 5.639520 5.591714 3.517338 1.515039 2.538543 0.000000 3.445416 6.732115 2.407918 2.368646 1.437571 2.424082 3.565656 1.532867 3.466925 3.526825 4.788505 0.000000 2.738163 4.521448 2.408021 2.411757 3.785156 4.622404 5.744255 1.528446 3.336677 3.093850 4.104418 2.505189 0.000000 4.831709 8.535568 3.162024 4.837459 5.492257 6.293843 5.693499 4.492130 2.575010 3.920558 1.525628 5.507825 5.137904 0.000000 1.731629 3.976332 2.962757 3.716097 4.536282 5.587920 6.386570 2.574789 4.094529 4.230062 4.548156 3.240632 1.394188 5.289495 0.000000 4.000713 3.978117 3.565794 2.738417 4.693076 5.247742 6.719348 2.521781 4.150879 3.406232 4.861210 3.438853 1.391695 6.103922 2.377363 0.000000 3.873092 8.185095 3.116996 5.224361 5.355279 6.395549 5.639638 4.475660 3.222175 4.657237 2.575492 5.255590 4.971338 1.522064 4.767290 6.144283 0.000000 2.654712 2.688776 4.292421 4.827778 5.850302 6.847886 7.755102 3.850935 5.302599 5.288221 5.559293 4.490365 2.430112 6.316115 1.387124 2.760926 5.773978 0.000000 4.497807 2.698359 4.733746 4.113209 5.974273 6.569598 8.034037 3.815853 5.345736 4.646317 5.820039 4.638138 2.431302 7.019108 2.768305 1.384532 6.966897 2.407120 0.000000 4.599683 8.984515 3.050103 3.775197 1.335817 2.185575 1.310575 3.268463 3.682055 4.380747 4.928533 2.493528 4.621684 5.089213 5.140079 5.711000 4.829792 6.503677 6.968863 0.000000 3.951142 1.727692 5.010573 4.971124 6.453038 7.259090 8.475543 4.321532 5.818245 5.444169 6.109400 5.055677 2.793804 7.096422 2.388105 2.382077 6.789796 1.383594 1.383172 7.294996 0.000000 6.393901 10.089819 4.370266 4.054609 2.062037 1.307316 1.348460 4.220019 4.536329 4.721380 5.941558 3.447762 5.669770 6.351139 6.542589 6.409958 6.484539 7.865696 7.753742 2.073975 8.386554 0.000000 4.915417 8.491662 2.059922 2.787594 3.332112 3.775679 3.607898 2.935195 1.097691 2.160482 2.148864 3.711340 4.209293 2.742680 4.977866 5.054229 3.456691 6.257386 6.317759 3.218038 6.821145 3.873062 0.000000 5.030011 6.409317 2.840334 2.082031 4.701816 5.038756 6.013610 2.739579 2.179429 1.097866 2.625238 4.185373 3.031366 4.139051 4.089052 3.057220 4.900413 4.921691 4.092942 5.342223 4.906787 5.789698 3.045551 0.000000 5.974156 7.992044 3.213343 2.046305 4.198830 4.145074 5.061766 3.168177 2.195121 1.089173 3.107705 4.221767 4.108713 4.413324 5.299986 4.265780 5.358397 6.343014 5.495868 4.756499 6.409992 4.664971 2.388918 1.775375 0.000000 4.196688 6.672776 2.640010 3.768383 5.388881 6.162591 6.333848 3.522660 2.140731 2.808320 1.094914 4.923194 3.679769 2.165729 3.957883 4.344177 2.818313 4.780568 5.107962 5.509916 5.283712 6.640025 3.048207 2.504858 3.574407 0.000000 5.643853 8.186173 3.340304 3.986047 5.616657 6.093572 6.122105 4.231638 2.107971 2.667513 1.095301 5.539834 4.836425 2.138383 5.431325 5.369975 3.487504 6.370231 6.315727 5.633818 6.750846 6.343949 2.521602 2.644753 2.891903 1.751833 0.000000 4.154305 6.602613 3.342229 2.620709 2.061427 2.550875 4.199185 2.164794 4.272949 3.982107 5.623672 1.089015 2.765774 6.482719 3.622460 3.304330 6.295462 4.673791 4.430208 3.310397 4.999671 3.773165 4.549462 4.553929 4.581220 5.686991 6.286275 0.000000 2.769518 6.561698 2.727657 3.315003 2.063523 3.239934 3.928868 2.168097 4.027899 4.344311 5.167900 1.088640 2.717459 5.679629 2.958377 3.832490 5.131665 4.166736 4.835688 2.703724 4.959163 4.091021 4.312246 4.904549 5.142198 5.208692 6.053100 1.756910 0.000000 5.570911 8.898026 4.142979 5.703395 6.570565 7.346713 6.752116 5.420804 3.476255 4.652305 2.130859 6.529158 5.903959 1.093276 5.977128 6.767506 2.140704 6.854402 7.560262 6.180284 7.583730 7.399787 3.701673 4.679972 5.081964 2.501107 2.376244 7.478064 6.688629 0.000000 5.518510 9.460256 3.539242 5.066257 5.406557 6.074503 5.207331 4.859863 2.796046 4.162675 2.149370 5.703872 5.759988 1.094585 6.044334 6.739868 2.153115 7.174610 7.775077 4.837088 7.951721 5.919011 2.516153 4.596694 4.440636 3.062494 2.479981 6.691793 5.949225 1.744062 0.000000 4.875572 4.820307 3.845579 2.358301 4.642398 4.925704 6.608609 2.701478 4.159712 3.079298 5.014162 3.579775 2.141410 6.375015 3.363354 1.081063 6.624778 3.841824 2.122078 5.760543 3.354253 6.107976 4.958858 2.789534 3.724320 4.651374 5.348534 3.294503 4.230226 7.054480 6.892588 0.000000 3.377649 8.142960 2.593925 4.787960 4.449384 5.551416 4.712869 3.918875 3.024046 4.482091 2.921109 4.441120 4.588540 2.183632 4.428452 5.869031 1.089042 5.579768 6.792832 3.839502 6.653030 5.618646 3.125938 4.911897 5.204150 3.267405 3.913262 5.514410 4.252511 3.064407 2.502110 6.335656 0.000000 4.634622 9.059274 4.153709 6.275121 6.171994 7.211325 6.181782 5.516816 4.226002 5.691071 3.505264 6.180809 6.018419 2.161457 5.712263 7.213240 1.091554 6.657415 7.996643 5.472583 7.735141 7.159580 4.306031 5.949488 6.324684 3.783210 4.282536 7.243993 5.975479 2.429557 2.514384 7.713458 1.758335 0.000000 3.326858 7.318031 3.235055 5.313627 5.711033 6.824889 6.335003 4.445693 3.548232 4.805945 2.809379 5.332405 4.594945 2.171619 4.165780 5.723892 1.091250 4.994491 6.366988 5.373190 6.034955 7.094403 4.064187 4.842057 5.644385 2.610934 3.770544 6.309413 5.116277 2.540511 3.069345 6.339937 1.756333 1.760681 0.000000 2.767821 2.837271 4.978564 5.799032 6.563939 7.651726 8.370917 4.719110 6.043069 6.206476 6.157220 5.246457 3.405685 6.713666 2.145639 3.842069 5.978737 1.081170 3.388368 7.082446 2.147192 8.606412 6.971984 5.849313 7.280864 5.346218 7.024716 5.497102 4.743345 7.184010 7.614473 4.922962 5.827049 6.740399 5.101868 0.000000 5.578762 2.859741 5.642271 4.712463 6.756013 7.199922 8.822600 4.664287 6.105675 5.206882 6.567903 5.467384 3.404649 7.855082 3.849329 2.142514 7.921909 3.390655 1.081079 7.826866 2.150358 8.419082 7.063342 4.567945 5.923470 5.856805 6.931789 5.122506 5.761554 8.346400 8.595817 2.439938 7.786395 8.962216 7.331877 4.287268 0.000000 3.985541 8.800563 2.932699 4.248657 2.126172 3.211650 2.138810 3.446428 3.753961 4.723472 4.766531 2.821223 4.620321 4.684107 4.855555 5.865247 4.141593 6.199833 7.028034 1.078368 7.156047 3.131860 3.408107 5.578489 5.254165 5.278728 5.607094 3.784062 2.661886 5.755392 4.517737 6.098551 3.080457 4.691832 4.664905 6.640201 7.971441 0.000000 7.463974 10.996400 5.333052 4.787425 3.102174 2.088346 2.139498 5.154757 5.323039 5.378797 6.701324 4.435556 6.601215 7.123484 7.549052 7.226669 7.382216 8.855539 8.578143 3.115403 9.300626 1.079047 4.576718 6.452954 5.124685 7.459275 6.973174 4.625721 5.126490 8.133897 6.592950 6.807218 6.559937 8.023177 8.045383 9.629871 9.167166 4.144459 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3765492 0.1559052 0.1392412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383928 0.000000 3.035068 6.736650 0.000000 4.600246 6.703878 2.276214 0.000000 4.411013 8.233836 2.834197 2.888214 0.000000 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6.802980 2.527345 4.234055 3.480352 5.074722 3.494904 1.398035 6.297963 2.388745 0.000000 4.163009 8.552259 3.092875 5.235480 5.113602 6.093550 5.185082 4.498506 3.214799 4.659358 2.583329 5.192444 5.125925 1.531318 5.034894 6.289316 0.000000 2.683406 2.719480 4.326441 4.869240 5.879121 6.924495 7.772347 3.874480 5.485897 5.429922 5.932529 4.523095 2.442751 6.697964 1.392717 2.776289 6.101972 0.000000 4.545128 2.730614 4.731295 4.122956 6.052649 6.699990 8.116911 3.829338 5.463337 4.741466 6.101815 4.699611 2.442472 7.295013 2.781346 1.390643 7.186039 2.421799 0.000000 4.542600 9.037874 3.082372 3.868406 1.346075 2.210829 1.325030 3.307583 3.573180 4.390851 4.734243 2.514874 4.645930 4.765846 5.129077 5.771360 4.491479 6.501814 7.025579 0.000000 3.985706 1.761743 5.021027 4.993182 6.504820 7.363494 8.522384 4.336068 5.975141 5.566157 6.458331 5.100796 2.800825 7.451430 2.392971 2.388624 7.084128 1.388700 1.388356 7.318312 0.000000 6.389060 10.221965 4.375034 4.134331 2.095028 1.320926 1.362677 4.267656 4.319147 4.661742 5.620680 3.493650 5.738106 5.884784 6.583808 6.527288 6.070590 7.927601 7.878840 2.102066 8.479797 0.000000 5.014943 8.613980 2.074663 2.730060 3.028581 3.375593 3.303191 2.870356 1.096480 2.157963 2.165588 3.515124 4.224803 2.750035 5.048179 5.055584 3.432469 6.350485 6.356083 2.982843 6.893686 3.475324 0.000000 5.167511 6.595017 2.777930 2.088580 4.682153 4.997119 5.974771 2.757559 2.176505 1.096495 2.680770 4.198192 3.133450 4.194633 4.222357 3.150624 4.912661 5.077777 4.216655 5.326304 5.054897 5.741259 3.060557 0.000000 6.121410 8.134092 3.247593 2.052825 4.165200 4.034433 5.060106 3.199610 2.198704 1.089070 3.106106 4.201994 4.189231 4.417238 5.416066 4.318197 5.355012 6.470110 5.570180 4.783960 6.514607 4.590263 2.415070 1.792595 0.000000 4.550058 7.159998 2.605876 3.843861 5.307484 6.023016 6.088414 3.637994 2.134001 2.830949 1.096088 4.992882 3.972732 2.175449 4.351700 4.622522 2.820018 5.234098 5.465328 5.361339 5.715885 6.410724 3.050356 2.549865 3.572350 0.000000 5.957667 8.634450 3.352449 4.029894 5.450330 5.818139 5.795750 4.312506 2.113037 2.691645 1.096875 5.526770 5.074523 2.154022 5.759748 5.598671 3.504107 6.761363 6.623133 5.437863 7.127860 5.981909 2.558058 2.735814 2.883662 1.762031 0.000000 4.192048 6.729874 3.366489 2.581176 2.074024 2.587535 4.235366 2.159844 4.203287 3.951675 5.623204 1.089098 2.811913 6.423378 3.667890 3.391513 6.248224 4.746425 4.532715 3.331961 5.088845 3.819709 4.306362 4.562475 4.501320 5.782538 6.260808 0.000000 2.752014 6.613671 2.783599 3.329129 2.067991 3.277059 3.951722 2.173020 4.027476 4.367676 5.220544 1.087783 2.718629 5.680808 2.947171 3.862586 5.125336 4.172345 4.870836 2.708307 4.977547 4.131428 4.168477 4.926378 5.144488 5.323809 6.090952 1.772859 0.000000 5.931196 9.444542 4.146764 5.751695 6.332420 7.002706 6.252179 5.496723 3.487684 4.685720 2.142821 6.496055 6.157162 1.095809 6.354173 7.020209 2.153711 7.323035 7.916024 5.851584 8.033334 6.913403 3.722816 4.763404 5.093480 2.519746 2.400493 7.452528 6.715446 0.000000 5.777018 9.823260 3.559303 5.058240 5.073641 5.615974 4.633490 4.869034 2.797780 4.170617 2.155751 5.567410 5.906972 1.096915 6.292051 6.876379 2.161881 7.483256 7.987345 4.446152 8.236048 5.331650 2.522692 4.648734 4.438594 3.070668 2.494776 6.531374 5.873705 1.753787 0.000000 4.913938 4.868522 3.802824 2.319678 4.722944 5.052449 6.705805 2.685025 4.168825 3.087426 5.125651 3.630668 2.137516 6.468623 3.369222 1.081834 6.682999 3.858121 2.138165 5.831381 3.368550 6.237554 4.898877 2.816877 3.713511 4.818227 5.472301 3.373556 4.257813 7.197162 6.935077 0.000000 3.551326 8.332854 2.533338 4.732510 4.172053 5.235574 4.299004 3.860223 2.976537 4.430796 2.897923 4.305787 4.620148 2.184296 4.551985 5.888872 1.092006 5.743052 6.865419 3.494938 6.782080 5.231609 3.058810 4.853047 5.160736 3.229747 3.899051 5.386658 4.172494 3.073304 2.509940 6.287969 0.000000 4.895070 9.457515 4.125108 6.271095 5.862998 6.830713 5.611612 5.518161 4.215431 5.692268 3.520852 6.070563 6.159089 2.174135 5.967529 7.355922 1.094646 6.992372 8.224920 5.046869 8.044400 6.642413 4.272070 5.974574 6.319386 3.802286 4.311343 7.148258 5.919526 2.459917 2.517659 7.768458 1.768469 0.000000 3.708399 7.767745 3.216154 5.373522 5.580186 6.649059 5.993960 4.528835 3.558038 4.830037 2.824046 5.374247 4.821495 2.179360 4.524466 5.937858 1.095074 5.419216 6.660945 5.135758 6.415576 6.805583 4.056819 4.862773 5.657408 2.618197 3.788908 6.388528 5.217069 2.540249 3.078833 6.461700 1.763458 1.770031 0.000000 2.788430 2.860805 5.023563 5.846061 6.580887 7.716181 8.368616 4.746044 6.243909 6.356899 6.559583 5.273926 3.419564 7.143835 2.153112 3.857814 6.361843 1.081531 3.402622 7.063525 2.153667 8.651937 7.087008 6.010703 7.420499 5.822905 7.447939 5.565123 4.745571 7.711596 7.970786 4.939646 6.038312 7.141361 5.587809 0.000000 5.627323 2.880475 5.634656 4.718919 6.854582 7.356062 8.930482 4.680932 6.209051 5.290062 6.830057 5.541335 3.419782 8.115988 3.863741 2.153603 8.126970 3.403673 1.082403 7.903916 2.154367 8.572593 7.096183 4.682607 5.986219 6.188983 7.224500 5.239526 5.808176 8.689940 8.796649 2.469322 7.847587 9.181327 7.606254 4.298771 0.000000 3.898545 8.808980 2.987335 4.342021 2.131697 3.236803 2.154356 3.481453 3.720384 4.765522 4.647040 2.834158 4.620302 4.452378 4.816366 5.892521 3.857250 6.161873 7.045726 1.078334 7.139732 3.159947 3.303454 5.575231 5.323926 5.170129 5.496530 3.797948 2.656148 5.511874 4.257750 6.135783 2.789292 4.322806 4.453654 6.584911 8.005274 0.000000 7.461139 11.145239 5.326080 4.861343 3.136139 2.101397 2.155401 5.200511 5.078233 5.297771 6.326287 4.483111 6.675284 6.590874 7.596011 7.355588 6.921486 8.926542 8.718662 3.144078 9.407373 1.079462 4.163713 6.389542 5.020276 7.183156 6.539647 4.676966 5.170142 7.564293 5.927852 6.951804 6.147544 7.446887 7.711898 9.683363 9.341177 4.173616 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3890286 0.1480746 0.1365825 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= 616 615 615 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2166.4195748114 39 39 39 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 -0.0475635632 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 624 A 602 A 602 962 624 89 89 2172.5518600051 39 39 39 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 -0.0483641880 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 624 A 602 A 602 962 624 89 89 2169.3249069122 39 39 39 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 -0.0479936661 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 624 A 602 A 602 962 624 89 89 2170.3611586513 39 39 39 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 -0.0480535192 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 624 A 602 A 602 962 624 89 89 2169.4586527069 39 39 39 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 -0.0480074012 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 624 A 602 A 602 962 624 89 89 2170.6759419668 39 39 39 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 -0.0482174822 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 624 A 602 A 602 962 624 89 89 2170.7360665132 39 39 39 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 -0.0482223457 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 624 A 602 A 602 962 624 89 89 2171.1878816572 39 39 39 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 -0.0482401367 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 624 A 602 A 602 962 624 89 89 2171.4341003487 39 39 39 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 -0.0483349010 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 624 A 602 A 602 962 624 89 89 2171.6323606706 39 39 39 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 -0.0483558937 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 624 A 602 A 602 962 624 89 89 2171.0564190021 39 39 39 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 -0.0482614867 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 624 A 602 A 602 962 624 89 89 2171.3143985507 39 39 39 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 -0.0482934798 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 624 A 602 A 602 962 624 89 89 2171.4702583510 39 39 39 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 -0.0483228223 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 624 A 602 A 602 962 624 89 89 2171.3648572687 39 39 39 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 -0.0483064995 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 624 A 602 A 602 962 624 89 89 2171.3320376370 39 39 39 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 -0.0482980959 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 624 A 602 A 602 962 624 89 89 2171.3545653323 39 39 39 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 -0.0483067594 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 624 A 602 A 602 962 624 89 89 2171.3428220165 39 39 39 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 -0.0483060623 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 624 A 602 A 602 962 624 89 89 2171.3330744115 39 39 39 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 -0.0482989340 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 624 A 602 A 602 962 624 89 89 2171.3384317001 39 39 39 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 -0.0483053521 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= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.45D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73207902838 -1816.94759721171 -0.215518183329 -1817.24054847680 -0.292951265092 -1817.25568873474 -0.015140257939 -1817.26668648347 -0.010997748729 -1817.26710156503 -0.000415081562 -1817.26714536073 -0.000043795693 -1817.26714844047 -0.000003079741 -1817.26714873934 -0.000000298869 -1817.26714876892 -0.000000029580 -1817.26714877223 -0.000000003316 -1817.26714877259 -0.000000000357 -1817.26714877272 -0.000000000126 -1817.26714877264 0.000000000081 -1817.26714877276 -0.000000000122 -1817.26714877 15 1.812054421602e+03 -8.658089671350e+03 2.837926405964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 1.07966529e+00 7.41889461e-01 9.35333641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004915346 0.002602425 0.014814220 0.001286768 -0.015217408 -0.001866667 -0.007613664 0.000007991 0.013560403 0.010665869 0.005358923 -0.009691299 -0.001696630 -0.011483354 0.004928269 0.012152986 0.001324656 -0.014686208 -0.005902430 0.012918262 0.005959344 0.010234711 -0.008604358 0.003965261 -0.007897450 0.006753034 -0.007366654 -0.009040588 0.002227875 -0.009055295 -0.002298793 -0.001278424 -0.002002327 0.005834226 -0.005837214 0.002977033 0.000433812 -0.000494231 -0.000952507 -0.002717866 0.001580843 -0.000289135 0.002368117 -0.002346633 -0.005108298 0.001627290 0.002032033 -0.004651190 0.000320659 -0.000891518 0.003507680 -0.001412560 -0.003694418 0.003263456 0.001780714 -0.000410855 -0.004582943 -0.007961810 -0.008827978 0.012108951 -0.000779555 0.007577443 0.001274993 0.003714622 0.017095537 -0.005178118 0.001513321 -0.000422624 0.001025476 0.000912833 -0.001204031 0.001470868 0.001051162 0.000947477 0.000425003 0.001364245 -0.001116820 0.000676184 -0.000030871 0.000797341 -0.001509212 -0.000739292 0.000036839 -0.002058310 -0.001741830 0.000126756 -0.000148444 -0.001809759 -0.000759529 -0.000415846 0.000492402 0.001847916 0.000075039 -0.000538256 0.001980496 0.000298237 0.002307680 0.000728494 -0.000463643 -0.001645182 0.000605461 0.001618089 0.000220571 -0.002277175 -0.000501518 -0.000069320 -0.000355220 0.000340414 0.000344251 -0.000959456 -0.000724964 0.000060284 -0.000796487 -0.000593192 0.000124680 0.000427932 -0.000443153 0.017095537 0.005244665 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27204921505 -1817.27208798877 -0.000038773723 -1817.27208832151 -0.000000332740 -1817.27208840150 -0.000000079991 -1817.27208842739 -0.000000025886 -1817.27208843101 -0.000000003616 -1817.27208843097 0.000000000036 -1817.27208843140 -0.000000000430 -1817.27208843133 0.000000000072 -1817.27208843 9 1.811343218276e+03 -8.618566365169e+03 2.818666252120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT244965.700S Mon Sep 13 03:50:34 2021 8.70696512e-01 6.56106062e-01 1.02843986e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2720884 6.284E-9 2.55E-6 5.5785062,-13.6310583,8.0525521,-4.7906666,4.1628405,-6.1056307 C01 [X(C15H17Cl2N3O2)] -0.6748021 -0.8505957 -1.033153 0.000002989 0.000000846 -0.000000545 0.000004812 0.000003158 0.000003690 0.000000496 -0.000001229 -0.000001088 -0.000001177 -0.000002375 0.000001117 0.000004340 0.000001505 0.000004876 -0.000009540 0.000002061 -0.000003235 0.000002964 0.000001239 -0.000000576 -0.000003038 0.000003767 -0.000000522 -0.000001315 -0.000000347 -0.000001448 -0.000000766 -0.000001777 -0.000000152 -0.000000726 -0.000002313 0.000000349 0.000002301 0.000001872 -0.000000664 0.000001405 -0.000000572 0.000000218 -0.000001515 -0.000002881 0.000000202 0.000001704 0.000001224 0.000002614 0.000001182 0.000000030 0.000001123 0.000001628 -0.000002144 0.000000245 0.000004139 0.000001782 0.000001672 0.000002048 0.000001429 0.000002416 -0.000007924 0.000003454 -0.000011024 0.000003352 -0.000001103 0.000003065 -0.000003435 0.000001919 -0.000002820 -0.000001453 -0.000001497 -0.000001333 -0.000000127 -0.000002034 0.000000658 -0.000002450 -0.000001707 -0.000000603 -0.000000221 -0.000002637 0.000001410 -0.000001374 -0.000003897 0.000000077 -0.000000524 0.000002287 -0.000001649 0.000000747 0.000003143 -0.000000950 -0.000000611 -0.000003354 0.000000428 -0.000001695 -0.000002942 -0.000000519 0.000000547 0.000000225 0.000000519 -0.000000524 -0.000000292 0.000000325 0.000000331 -0.000001500 0.000000605 0.000001276 -0.000000812 0.000001372 0.000004175 0.000001694 0.000002785 0.000002442 -0.000000112 0.000002096 -0.000000381 0.000001861 -0.000001207 -0.000004083 0.000002031 -0.000003527 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF120 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF120 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF120/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.766 1.7617 1.4226 1.453 1.4155 1.4353 1.3607 1.4511 1.3461 1.3209 1.325 1.3627 1.5426 1.5363 1.5209 1.5191 1.0965 1.0965 1.0891 1.5344 1.0961 1.0969 1.0891 1.0878 1.4013 1.398 1.5313 1.0958 1.0969 1.3927 1.3906 1.0818 1.092 1.0946 1.0951 1.3887 1.0815 1.3884 1.0824 1.0783 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.2553 107.133 122.2309 109.5269 128.0359 102.742 102.8983 106.6499 111.1083 109.7981 107.2419 111.3494 110.6066 101.6541 111.0764 108.1138 114.7447 110.0113 110.7402 102.5807 110.4519 108.0368 111.4868 113.7659 110.2087 115.3764 108.2844 106.635 110.4777 108.7549 106.93 111.5753 108.6316 108.2316 109.0931 110.204 109.0567 124.0008 118.8494 117.1473 114.8417 107.9518 108.8866 109.002 109.5753 106.2261 122.2691 115.8149 121.9157 122.292 118.5164 119.1909 111.6474 110.6754 111.0657 107.9491 107.4732 107.8675 118.71 120.4458 120.8441 118.527 120.6016 120.8714 110.2003 122.7252 127.0745 118.8814 119.7172 121.4012 114.6303 121.8715 123.4971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -0.5969 115.9595 -121.3616 21.1241 143.6389 -94.6673 -22.0406 -141.1445 97.7263 34.6734 -84.2587 155.1327 175.6323 0.4627 -90.8508 29.4489 147.732 83.3661 -156.3343 -38.0511 -0.4699 179.4667 -175.2811 4.6555 -0.3185 179.3025 0.2544 -179.6787 0.05 -179.564 -51.0818 -171.1102 69.1839 65.1107 -54.9177 -174.6236 -173.2928 66.6789 -53.0271 -50.7904 129.8108 -168.6735 11.9278 72.1848 -107.2139 -33.3436 84.8601 -149.7612 -153.3017 -35.098 90.2807 81.0475 -160.7488 -35.3701 74.57 -49.799 -164.5581 -170.8478 64.7832 -49.9759 -45.5771 -169.9461 75.2947 -67.1388 171.0479 56.1322 56.0772 -65.7361 179.3482 173.1472 51.3338 -63.5819 -0.5387 179.6754 178.8695 -0.9165 -179.7001 -0.0088 0.8601 -179.4486 64.4032 -175.3214 -55.5341 -174.3556 -54.0802 65.7072 -58.499 61.7763 -178.4363 -179.4287 0.5841 0.3703 -179.617 -0.2559 179.6948 -179.9452 0.0054 -179.9019 0.2783 0.0853 -179.7345 179.8469 -0.3348 -0.1037 179.7146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00237 0.00279 0.00375 0.00451 0.00520 0.00585 0.00795 0.00920 0.00992 0.01326 0.01721 0.01786 0.02101 0.02331 0.02465 0.02523 0.02742 0.03004 0.03361 0.03642 0.03699 0.03740 0.03757 0.03930 0.04229 0.04274 0.04476 0.04553 0.04604 0.04859 0.05238 0.05389 0.05783 0.06239 0.07097 0.07263 0.07315 0.07613 0.08346 0.08852 0.09250 0.10121 0.10422 0.10485 0.10900 0.11304 0.11561 0.11710 0.11812 0.12060 0.12077 0.12285 0.13640 0.14809 0.15046 0.15432 0.15824 0.15870 0.17954 0.18246 0.19399 0.20104 0.20358 0.20929 0.21478 0.22426 0.23354 0.23861 0.24067 0.24969 0.25251 0.25381 0.25652 0.26739 0.27990 0.28479 0.29263 0.29867 0.30258 0.30942 0.32125 0.32400 0.32831 0.32840 0.32979 0.33119 0.33156 0.33354 0.34159 0.34364 0.34687 0.34840 0.35144 0.35968 0.36175 0.36360 0.36610 0.36907 0.37310 0.38356 0.38820 0.40370 0.41680 0.42628 0.44387 0.45594 0.46397 0.49782 0.50358 0.55529 0.55810 Angle between quadratic step and forces= 64.30 degrees. 1 2 0.00006027 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A66 A67 A68 A69 A70 A71 A72 A73 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33732 3.32921 2.68830 2.74582 2.67482 2.71230 2.57131 2.74215 2.54371 2.49619 2.50394 2.57509 2.91513 2.90323 2.87411 2.87074 2.07205 2.07207 2.05804 2.89961 2.07131 2.07279 2.05810 2.05561 2.64817 2.64190 2.89377 2.07078 2.07287 2.63185 2.62793 2.04437 2.06359 2.06858 2.06939 2.62426 2.04380 2.62361 2.04544 2.03776 2.03989 1.90686 1.86982 2.13333 1.91161 2.23465 1.79319 1.79591 1.86139 1.93921 1.91634 1.87172 1.94341 1.93045 1.77420 1.93865 1.88694 2.00267 1.92006 1.93278 1.79037 1.92775 1.88560 1.94581 1.98559 1.92350 2.01370 1.88992 1.86113 1.92820 1.89813 1.86628 1.94736 1.89598 1.88900 1.90403 1.92342 1.90340 2.16422 2.07431 2.04461 2.00437 1.88411 1.90043 1.90244 1.91245 1.85400 2.13400 2.02135 2.12783 2.13440 2.06850 2.08027 1.94861 1.93165 1.93846 1.88407 1.87576 1.88264 2.07188 2.10218 2.10913 2.06869 2.10489 2.10960 1.92336 2.14196 2.21787 2.07487 2.08946 2.11885 2.00068 2.12706 2.15543 -0.01042 2.02387 -2.11816 0.36869 2.50697 -1.65226 -0.38468 -2.46344 1.70565 0.60517 -1.47059 2.70758 3.06536 0.00808 -1.58565 0.51398 2.57841 1.45501 -2.72855 -0.66412 -0.00820 3.13228 -3.05923 0.08125 -0.00556 3.12942 0.00444 -3.13599 0.00087 -3.13398 -0.89155 -2.98644 1.20749 1.13640 -0.95849 -3.04776 -3.02453 1.16377 -0.92550 -0.88646 2.26563 -2.94391 0.20818 1.25986 -1.87124 -0.58195 1.48109 -2.61383 -2.67562 -0.61258 1.57569 1.41455 -2.80560 -0.61733 1.30149 -0.86916 -2.87208 -2.98186 1.13068 -0.87224 -0.79547 -2.96612 1.31414 -1.17179 2.98535 0.97969 0.97873 -1.14731 3.13022 3.02199 0.89594 -1.10971 -0.00940 3.13593 3.12186 -0.01600 -3.13636 -0.00015 0.01501 -3.13197 1.12405 -3.05994 -0.96925 -3.04308 -0.94388 1.14681 -1.02100 1.07820 -3.11430 -3.13162 0.01019 0.00646 -3.13491 -0.00447 3.13627 -3.14064 0.00009 -3.13988 0.00486 0.00149 -3.13696 3.13892 -0.00584 -0.00181 3.13661 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00003 0.00004 0.00005 0.00003 0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00006 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00008 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00001 -0.00002 -0.00002 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00005 0.00006 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 0.00001 -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 -0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00004 0.00005 0.00003 0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00006 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00008 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00001 -0.00002 -0.00002 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00005 0.00006 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 3.33731 3.32920 2.68829 2.74582 2.67482 2.71229 2.57131 2.74215 2.54371 2.49619 2.50394 2.57508 2.91514 2.90323 2.87411 2.87074 2.07204 2.07207 2.05804 2.89961 2.07131 2.07279 2.05810 2.05561 2.64816 2.64190 2.89377 2.07078 2.07287 2.63185 2.62793 2.04437 2.06359 2.06858 2.06939 2.62426 2.04380 2.62361 2.04544 2.03776 2.03989 1.90686 1.86983 2.13333 1.91160 2.23465 1.79319 1.79591 1.86140 1.93922 1.91634 1.87171 1.94341 1.93044 1.77420 1.93864 1.88694 2.00268 1.92006 1.93279 1.79037 1.92775 1.88560 1.94581 1.98558 1.92351 2.01370 1.88992 1.86114 1.92819 1.89814 1.86628 1.94736 1.89598 1.88899 1.90402 1.92343 1.90340 2.16422 2.07431 2.04461 2.00436 1.88411 1.90043 1.90245 1.91245 1.85400 2.13400 2.02135 2.12783 2.13440 2.06850 2.08028 1.94862 1.93165 1.93846 1.88406 1.87576 1.88264 2.07188 2.10217 2.10913 2.06869 2.10490 2.10960 1.92336 2.14195 2.21787 2.07487 2.08946 2.11885 2.00067 2.12706 2.15543 -0.01047 2.02382 -2.11821 0.36872 2.50700 -1.65222 -0.38463 -2.46341 1.70569 0.60514 -1.47062 2.70754 3.06537 0.00813 -1.58560 0.51401 2.57844 1.45499 -2.72858 -0.66415 -0.00828 3.13228 -3.05925 0.08130 -0.00558 3.12939 0.00450 -3.13600 0.00085 -3.13400 -0.89149 -2.98638 1.20754 1.13646 -0.95842 -3.04769 -3.02448 1.16382 -0.92544 -0.88649 2.26560 -2.94394 0.20815 1.25985 -1.87125 -0.58196 1.48109 -2.61383 -2.67561 -0.61257 1.57570 1.41454 -2.80560 -0.61733 1.30146 -0.86917 -2.87210 -2.98189 1.13066 -0.87227 -0.79550 -2.96614 1.31412 -1.17176 2.98538 0.97972 0.97876 -1.14729 3.13024 3.02201 0.89596 -1.10969 -0.00939 3.13594 3.12187 -0.01599 -3.13636 -0.00015 0.01501 -3.13197 1.12409 -3.05989 -0.96921 -3.04303 -0.94384 1.14685 -1.02095 1.07824 -3.11426 -3.13163 0.01019 0.00646 -3.13491 -0.00447 3.13627 -3.14064 0.00009 -3.13988 0.00486 0.00148 -3.13696 3.13893 -0.00584 -0.00181 3.13661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000302 0.000060 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.803274e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.766 1.7617 1.4226 1.453 1.4155 1.4353 1.3607 1.4511 1.3461 1.3209 1.325 1.3627 1.5426 1.5363 1.5209 1.5191 1.0965 1.0965 1.0891 1.5344 1.0961 1.0969 1.0891 1.0878 1.4013 1.398 1.5313 1.0958 1.0969 1.3927 1.3906 1.0818 1.092 1.0946 1.0951 1.3887 1.0815 1.3884 1.0824 1.0783 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.2553 107.133 122.2309 109.5269 128.0359 102.742 102.8983 106.6499 111.1083 109.7981 107.2419 111.3494 110.6066 101.6541 111.0764 108.1138 114.7447 110.0113 110.7402 102.5807 110.4519 108.0368 111.4868 113.7659 110.2087 115.3764 108.2844 106.635 110.4777 108.7549 106.93 111.5753 108.6316 108.2316 109.0931 110.204 109.0567 124.0008 118.8494 117.1473 114.8417 107.9518 108.8866 109.002 109.5753 106.2261 122.2691 115.8149 121.9157 122.292 118.5164 119.1909 111.6474 110.6754 111.0657 107.9491 107.4732 107.8675 118.71 120.4458 120.8441 118.527 120.6016 120.8714 110.2003 122.7252 127.0745 118.8814 119.7172 121.4012 114.6303 121.8715 123.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -0.5969 115.9595 -121.3616 21.1241 143.6389 -94.6673 -22.0406 -141.1445 97.7263 34.6734 -84.2587 155.1327 175.6323 0.4627 -90.8508 29.4489 147.732 83.3661 -156.3343 -38.0511 -0.4699 179.4667 -175.2811 4.6555 -0.3185 179.3025 0.2544 -179.6787 0.05 -179.564 -51.0818 -171.1102 69.1839 65.1107 -54.9177 -174.6236 -173.2928 66.6789 -53.0271 -50.7904 129.8108 -168.6735 11.9278 72.1848 -107.2139 -33.3436 84.8601 -149.7612 -153.3017 -35.098 90.2807 81.0475 -160.7488 -35.3701 74.57 -49.799 -164.5581 -170.8478 64.7832 -49.9759 -45.5771 -169.9461 75.2947 -67.1388 171.0479 56.1322 56.0772 -65.7361 179.3482 173.1472 51.3338 -63.5819 -0.5387 179.6754 178.8695 -0.9165 -179.7001 -0.0088 0.8601 -179.4486 64.4032 -175.3214 -55.5341 -174.3556 -54.0802 65.7072 -58.499 61.7763 -178.4363 -179.4287 0.5841 0.3703 -179.617 -0.2559 179.6948 -179.9452 0.0054 -179.9019 0.2783 0.0853 -179.7345 179.8469 -0.3348 -0.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2171.3384317001 39 39 39 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 -0.0483053521 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.383928 0.000000 3.035068 6.736650 0.000000 4.600246 6.703878 2.276214 0.000000 4.411013 8.233836 2.834197 2.888214 0.000000 5.715371 9.085780 3.796602 3.134569 1.360677 0.000000 5.850358 10.260761 4.086264 4.566404 2.190749 2.258776 0.000000 3.210891 6.097742 1.422586 1.415455 2.476207 3.310811 4.341421 0.000000 4.439031 7.660466 1.453026 2.307418 3.401309 3.939255 4.176966 2.344861 0.000000 5.079699 7.218062 2.305924 1.435285 3.761574 3.979895 4.939402 2.293583 1.520914 0.000000 4.909928 8.005287 2.450839 3.662909 4.806847 5.401939 5.283606 3.601720 1.519129 2.560301 0.000000 3.455942 6.811926 2.446234 2.382772 1.451083 2.462349 3.600425 1.542621 3.423354 3.531082 4.789698 0.000000 2.779436 4.562530 2.421685 2.438674 3.819889 4.692914 5.785789 1.536321 3.449897 3.194499 4.338176 2.531437 0.000000 5.150808 8.968111 3.169536 4.865728 5.243671 5.948182 5.219043 4.544554 2.580714 3.940283 1.534407 5.449471 5.343455 0.000000 1.766035 4.012554 3.004218 3.758972 4.547486 5.639686 6.392351 2.594591 4.262797 4.361423 4.873204 3.256418 1.401349 5.605925 0.000000 4.047852 4.016602 3.555363 2.740548 4.767842 5.366902 6.802980 2.527345 4.234055 3.480352 5.074722 3.494904 1.398035 6.297963 2.388745 0.000000 4.163009 8.552259 3.092875 5.235480 5.113602 6.093550 5.185082 4.498506 3.214799 4.659358 2.583329 5.192444 5.125925 1.531318 5.034894 6.289316 0.000000 2.683406 2.719480 4.326441 4.869240 5.879121 6.924495 7.772347 3.874480 5.485897 5.429922 5.932529 4.523095 2.442751 6.697964 1.392717 2.776289 6.101972 0.000000 4.545128 2.730614 4.731295 4.122956 6.052649 6.699990 8.116911 3.829338 5.463337 4.741466 6.101815 4.699611 2.442472 7.295013 2.781346 1.390643 7.186039 2.421799 0.000000 4.542600 9.037874 3.082372 3.868406 1.346075 2.210829 1.325030 3.307583 3.573180 4.390851 4.734243 2.514874 4.645930 4.765846 5.129077 5.771360 4.491479 6.501814 7.025579 0.000000 3.985706 1.761743 5.021027 4.993182 6.504820 7.363494 8.522384 4.336068 5.975141 5.566157 6.458331 5.100796 2.800825 7.451430 2.392971 2.388624 7.084128 1.388700 1.388356 7.318312 0.000000 6.389060 10.221965 4.375034 4.134331 2.095028 1.320926 1.362677 4.267656 4.319147 4.661742 5.620680 3.493650 5.738106 5.884784 6.583808 6.527288 6.070590 7.927601 7.878840 2.102066 8.479797 0.000000 5.014943 8.613980 2.074663 2.730060 3.028581 3.375593 3.303191 2.870356 1.096480 2.157963 2.165588 3.515124 4.224803 2.750035 5.048179 5.055584 3.432469 6.350485 6.356083 2.982843 6.893686 3.475324 0.000000 5.167511 6.595017 2.777930 2.088580 4.682153 4.997119 5.974771 2.757559 2.176505 1.096495 2.680770 4.198192 3.133450 4.194633 4.222357 3.150624 4.912661 5.077777 4.216655 5.326304 5.054897 5.741259 3.060557 0.000000 6.121410 8.134092 3.247593 2.052825 4.165200 4.034433 5.060106 3.199610 2.198704 1.089070 3.106106 4.201994 4.189231 4.417238 5.416066 4.318197 5.355012 6.470110 5.570180 4.783960 6.514607 4.590263 2.415070 1.792595 0.000000 4.550058 7.159998 2.605876 3.843861 5.307484 6.023016 6.088414 3.637994 2.134001 2.830949 1.096088 4.992882 3.972732 2.175449 4.351700 4.622522 2.820018 5.234098 5.465328 5.361339 5.715885 6.410724 3.050356 2.549865 3.572350 0.000000 5.957667 8.634450 3.352449 4.029894 5.450330 5.818139 5.795750 4.312506 2.113037 2.691645 1.096875 5.526770 5.074523 2.154022 5.759748 5.598671 3.504107 6.761363 6.623133 5.437863 7.127860 5.981909 2.558058 2.735814 2.883662 1.762031 0.000000 4.192048 6.729874 3.366489 2.581176 2.074024 2.587535 4.235366 2.159844 4.203287 3.951675 5.623204 1.089098 2.811913 6.423378 3.667890 3.391513 6.248224 4.746425 4.532715 3.331961 5.088845 3.819709 4.306362 4.562475 4.501320 5.782538 6.260808 0.000000 2.752014 6.613671 2.783599 3.329129 2.067991 3.277059 3.951722 2.173020 4.027476 4.367676 5.220544 1.087783 2.718629 5.680808 2.947171 3.862586 5.125336 4.172345 4.870836 2.708307 4.977547 4.131428 4.168477 4.926378 5.144488 5.323809 6.090952 1.772859 0.000000 5.931196 9.444542 4.146764 5.751695 6.332420 7.002706 6.252179 5.496723 3.487684 4.685720 2.142821 6.496055 6.157162 1.095809 6.354173 7.020209 2.153711 7.323035 7.916024 5.851584 8.033334 6.913403 3.722816 4.763404 5.093480 2.519746 2.400493 7.452528 6.715446 0.000000 5.777018 9.823260 3.559303 5.058240 5.073641 5.615974 4.633490 4.869034 2.797780 4.170617 2.155751 5.567410 5.906972 1.096915 6.292051 6.876379 2.161881 7.483256 7.987345 4.446152 8.236048 5.331650 2.522692 4.648734 4.438594 3.070668 2.494776 6.531374 5.873705 1.753787 0.000000 4.913938 4.868522 3.802824 2.319678 4.722944 5.052449 6.705805 2.685025 4.168825 3.087426 5.125651 3.630668 2.137516 6.468623 3.369222 1.081834 6.682999 3.858121 2.138165 5.831381 3.368550 6.237554 4.898877 2.816877 3.713511 4.818227 5.472301 3.373556 4.257813 7.197162 6.935077 0.000000 3.551326 8.332854 2.533338 4.732510 4.172053 5.235574 4.299004 3.860223 2.976537 4.430796 2.897923 4.305787 4.620148 2.184296 4.551985 5.888872 1.092006 5.743052 6.865419 3.494938 6.782080 5.231609 3.058810 4.853047 5.160736 3.229747 3.899051 5.386658 4.172494 3.073304 2.509940 6.287969 0.000000 4.895070 9.457515 4.125108 6.271095 5.862998 6.830713 5.611612 5.518161 4.215431 5.692268 3.520852 6.070563 6.159089 2.174135 5.967529 7.355922 1.094646 6.992372 8.224920 5.046869 8.044400 6.642413 4.272070 5.974574 6.319386 3.802286 4.311343 7.148258 5.919526 2.459917 2.517659 7.768458 1.768469 0.000000 3.708399 7.767745 3.216154 5.373522 5.580186 6.649059 5.993960 4.528835 3.558038 4.830037 2.824046 5.374247 4.821495 2.179360 4.524466 5.937858 1.095074 5.419216 6.660945 5.135758 6.415576 6.805583 4.056819 4.862773 5.657408 2.618197 3.788908 6.388528 5.217069 2.540249 3.078833 6.461700 1.763458 1.770031 0.000000 2.788430 2.860805 5.023563 5.846061 6.580887 7.716181 8.368616 4.746044 6.243909 6.356899 6.559583 5.273926 3.419564 7.143835 2.153112 3.857814 6.361843 1.081531 3.402622 7.063525 2.153667 8.651937 7.087008 6.010703 7.420499 5.822905 7.447939 5.565123 4.745571 7.711596 7.970786 4.939646 6.038312 7.141361 5.587809 0.000000 5.627323 2.880475 5.634656 4.718919 6.854582 7.356062 8.930482 4.680932 6.209051 5.290062 6.830057 5.541335 3.419782 8.115988 3.863741 2.153603 8.126970 3.403673 1.082403 7.903916 2.154367 8.572593 7.096183 4.682607 5.986219 6.188983 7.224500 5.239526 5.808176 8.689940 8.796649 2.469322 7.847587 9.181327 7.606254 4.298771 0.000000 3.898545 8.808980 2.987335 4.342021 2.131697 3.236803 2.154356 3.481453 3.720384 4.765522 4.647040 2.834158 4.620302 4.452378 4.816366 5.892521 3.857250 6.161873 7.045726 1.078334 7.139732 3.159947 3.303454 5.575231 5.323926 5.170129 5.496530 3.797948 2.656148 5.511874 4.257750 6.135783 2.789292 4.322806 4.453654 6.584911 8.005274 0.000000 7.461139 11.145239 5.326080 4.861343 3.136139 2.101397 2.155401 5.200511 5.078233 5.297771 6.326287 4.483111 6.675284 6.590874 7.596011 7.355588 6.921486 8.926542 8.718662 3.144078 9.407373 1.079462 4.163713 6.389542 5.020276 7.183156 6.539647 4.676966 5.170142 7.564293 5.927852 6.951804 6.147544 7.446887 7.711898 9.683363 9.341177 4.173616 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3890286 0.1480746 0.1365825 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= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.45D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27208843139 -1817.27208843 1 1.811343215972e+03 -8.618566365486e+03 2.818666254741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.59D+02 5.71D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.41D+01 8.27D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.44D-01 5.84D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.85D-03 3.43D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.02D-06 2.74D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.29D-08 1.17D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.93D-11 3.64D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.24D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.930 -2.150 245.993 5.554 -38.641 280.062 392.165 -2.787 276.251 7.600 -53.455 323.195 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT134991.600S Mon Sep 13 06:12:23 2021 8.70695888e-01 6.56106476e-01 1.02843952e+00 3.66929943e+02 -2.14990860e+00 2.45992883e+02 5.55430580e+00 -3.86406835e+01 2.80062181e+02 -9.2423 -0.0018 -0.0014 0.0006 5.5847 11.3917 22.0260 33.7176 49.0220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.0387146 -0.0329516 0.0620505 0.1543288 0.0727637 0.0558555 -0.0566449 0.1363226 -0.0419762 -0.1371634 0.0931682 -0.0189976 -0.0194198 -0.0118552 -0.2177286 0.0238994 -0.0162624 -0.0356354 0.0393881 0.1753024 -0.0032586 0.0296802 0.0011629 0.0841547 0.0362988 0.0300561 0.0400021 0.082708 0.1645198 0.0245979 0.0523566 0.0315139 0.0804137 -0.057292 0.0514291 -0.0496502 0.0423592 0.1675025 -0.0153641 0.0510485 -0.00223 0.0921961 0.0317814 0.0457772 0.0455073 0.1497259 0.1487601 -0.0090808 0.0514813 -0.0228749 0.0279163 0.0443262 0.0472635 0.0446677 0.1178192 237.0184489|-20.3166637|359.7347081|-33.1447681|11.8164559|296.2318498 0.000002994 0.000000845 -0.000000543 0.000004815 0.000003158 0.000003682 0.000000496 -0.000001223 -0.000001091 -0.000001212 -0.000002377 0.000001116 0.000004349 0.000001522 0.000004861 -0.000009545 0.000002033 -0.000003233 0.000002951 0.000001235 -0.000000558 -0.000003027 0.000003749 -0.000000495 -0.000001296 -0.000000368 -0.000001449 -0.000000756 -0.000001776 -0.000000165 -0.000000728 -0.000002315 0.000000340 0.000002295 0.000001838 -0.000000650 0.000001370 -0.000000590 0.000000293 -0.000001520 -0.000002877 0.000000204 0.000001733 0.000001302 0.000002511 0.000001175 0.000000074 0.000001149 0.000001634 -0.000002149 0.000000253 0.000004143 0.000001793 0.000001687 0.000002055 0.000001478 0.000002383 -0.000007914 0.000003471 -0.000011030 0.000003351 -0.000001205 0.000003091 -0.000003435 0.000001903 -0.000002813 -0.000001456 -0.000001492 -0.000001333 -0.000000127 -0.000002024 0.000000663 -0.000002452 -0.000001712 -0.000000599 -0.000000221 -0.000002636 0.000001411 -0.000001374 -0.000003896 0.000000078 -0.000000533 0.000002288 -0.000001644 0.000000747 0.000003151 -0.000000961 -0.000000613 -0.000003354 0.000000427 -0.000001695 -0.000002939 -0.000000519 0.000000548 0.000000220 0.000000516 -0.000000526 -0.000000291 0.000000324 0.000000331 -0.000001500 0.000000603 0.000001275 -0.000000812 0.000001371 0.000004177 0.000001690 0.000002779 0.000002448 -0.000000122 0.000002080 -0.000000380 0.000001862 -0.000001207 -0.000004080 0.000002046 -0.000003533 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF120 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 624 A 602 A 602 962 624 89 89 2171.3384317001 39 39 39 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 -0.0483053521 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383928 0.000000 3.035068 6.736650 0.000000 4.600246 6.703878 2.276214 0.000000 4.411013 8.233836 2.834197 2.888214 0.000000 5.715371 9.085780 3.796602 3.134569 1.360677 0.000000 5.850358 10.260761 4.086264 4.566404 2.190749 2.258776 0.000000 3.210891 6.097742 1.422586 1.415455 2.476207 3.310811 4.341421 0.000000 4.439031 7.660466 1.453026 2.307418 3.401309 3.939255 4.176966 2.344861 0.000000 5.079699 7.218062 2.305924 1.435285 3.761574 3.979895 4.939402 2.293583 1.520914 0.000000 4.909928 8.005287 2.450839 3.662909 4.806847 5.401939 5.283606 3.601720 1.519129 2.560301 0.000000 3.455942 6.811926 2.446234 2.382772 1.451083 2.462349 3.600425 1.542621 3.423354 3.531082 4.789698 0.000000 2.779436 4.562530 2.421685 2.438674 3.819889 4.692914 5.785789 1.536321 3.449897 3.194499 4.338176 2.531437 0.000000 5.150808 8.968111 3.169536 4.865728 5.243671 5.948182 5.219043 4.544554 2.580714 3.940283 1.534407 5.449471 5.343455 0.000000 1.766035 4.012554 3.004218 3.758972 4.547486 5.639686 6.392351 2.594591 4.262797 4.361423 4.873204 3.256418 1.401349 5.605925 0.000000 4.047852 4.016602 3.555363 2.740548 4.767842 5.366902 6.802980 2.527345 4.234055 3.480352 5.074722 3.494904 1.398035 6.297963 2.388745 0.000000 4.163009 8.552259 3.092875 5.235480 5.113602 6.093550 5.185082 4.498506 3.214799 4.659358 2.583329 5.192444 5.125925 1.531318 5.034894 6.289316 0.000000 2.683406 2.719480 4.326441 4.869240 5.879121 6.924495 7.772347 3.874480 5.485897 5.429922 5.932529 4.523095 2.442751 6.697964 1.392717 2.776289 6.101972 0.000000 4.545128 2.730614 4.731295 4.122956 6.052649 6.699990 8.116911 3.829338 5.463337 4.741466 6.101815 4.699611 2.442472 7.295013 2.781346 1.390643 7.186039 2.421799 0.000000 4.542600 9.037874 3.082372 3.868406 1.346075 2.210829 1.325030 3.307583 3.573180 4.390851 4.734243 2.514874 4.645930 4.765846 5.129077 5.771360 4.491479 6.501814 7.025579 0.000000 3.985706 1.761743 5.021027 4.993182 6.504820 7.363494 8.522384 4.336068 5.975141 5.566157 6.458331 5.100796 2.800825 7.451430 2.392971 2.388624 7.084128 1.388700 1.388356 7.318312 0.000000 6.389060 10.221965 4.375034 4.134331 2.095028 1.320926 1.362677 4.267656 4.319147 4.661742 5.620680 3.493650 5.738106 5.884784 6.583808 6.527288 6.070590 7.927601 7.878840 2.102066 8.479797 0.000000 5.014943 8.613980 2.074663 2.730060 3.028581 3.375593 3.303191 2.870356 1.096480 2.157963 2.165588 3.515124 4.224803 2.750035 5.048179 5.055584 3.432469 6.350485 6.356083 2.982843 6.893686 3.475324 0.000000 5.167511 6.595017 2.777930 2.088580 4.682153 4.997119 5.974771 2.757559 2.176505 1.096495 2.680770 4.198192 3.133450 4.194633 4.222357 3.150624 4.912661 5.077777 4.216655 5.326304 5.054897 5.741259 3.060557 0.000000 6.121410 8.134092 3.247593 2.052825 4.165200 4.034433 5.060106 3.199610 2.198704 1.089070 3.106106 4.201994 4.189231 4.417238 5.416066 4.318197 5.355012 6.470110 5.570180 4.783960 6.514607 4.590263 2.415070 1.792595 0.000000 4.550058 7.159998 2.605876 3.843861 5.307484 6.023016 6.088414 3.637994 2.134001 2.830949 1.096088 4.992882 3.972732 2.175449 4.351700 4.622522 2.820018 5.234098 5.465328 5.361339 5.715885 6.410724 3.050356 2.549865 3.572350 0.000000 5.957667 8.634450 3.352449 4.029894 5.450330 5.818139 5.795750 4.312506 2.113037 2.691645 1.096875 5.526770 5.074523 2.154022 5.759748 5.598671 3.504107 6.761363 6.623133 5.437863 7.127860 5.981909 2.558058 2.735814 2.883662 1.762031 0.000000 4.192048 6.729874 3.366489 2.581176 2.074024 2.587535 4.235366 2.159844 4.203287 3.951675 5.623204 1.089098 2.811913 6.423378 3.667890 3.391513 6.248224 4.746425 4.532715 3.331961 5.088845 3.819709 4.306362 4.562475 4.501320 5.782538 6.260808 0.000000 2.752014 6.613671 2.783599 3.329129 2.067991 3.277059 3.951722 2.173020 4.027476 4.367676 5.220544 1.087783 2.718629 5.680808 2.947171 3.862586 5.125336 4.172345 4.870836 2.708307 4.977547 4.131428 4.168477 4.926378 5.144488 5.323809 6.090952 1.772859 0.000000 5.931196 9.444542 4.146764 5.751695 6.332420 7.002706 6.252179 5.496723 3.487684 4.685720 2.142821 6.496055 6.157162 1.095809 6.354173 7.020209 2.153711 7.323035 7.916024 5.851584 8.033334 6.913403 3.722816 4.763404 5.093480 2.519746 2.400493 7.452528 6.715446 0.000000 5.777018 9.823260 3.559303 5.058240 5.073641 5.615974 4.633490 4.869034 2.797780 4.170617 2.155751 5.567410 5.906972 1.096915 6.292051 6.876379 2.161881 7.483256 7.987345 4.446152 8.236048 5.331650 2.522692 4.648734 4.438594 3.070668 2.494776 6.531374 5.873705 1.753787 0.000000 4.913938 4.868522 3.802824 2.319678 4.722944 5.052449 6.705805 2.685025 4.168825 3.087426 5.125651 3.630668 2.137516 6.468623 3.369222 1.081834 6.682999 3.858121 2.138165 5.831381 3.368550 6.237554 4.898877 2.816877 3.713511 4.818227 5.472301 3.373556 4.257813 7.197162 6.935077 0.000000 3.551326 8.332854 2.533338 4.732510 4.172053 5.235574 4.299004 3.860223 2.976537 4.430796 2.897923 4.305787 4.620148 2.184296 4.551985 5.888872 1.092006 5.743052 6.865419 3.494938 6.782080 5.231609 3.058810 4.853047 5.160736 3.229747 3.899051 5.386658 4.172494 3.073304 2.509940 6.287969 0.000000 4.895070 9.457515 4.125108 6.271095 5.862998 6.830713 5.611612 5.518161 4.215431 5.692268 3.520852 6.070563 6.159089 2.174135 5.967529 7.355922 1.094646 6.992372 8.224920 5.046869 8.044400 6.642413 4.272070 5.974574 6.319386 3.802286 4.311343 7.148258 5.919526 2.459917 2.517659 7.768458 1.768469 0.000000 3.708399 7.767745 3.216154 5.373522 5.580186 6.649059 5.993960 4.528835 3.558038 4.830037 2.824046 5.374247 4.821495 2.179360 4.524466 5.937858 1.095074 5.419216 6.660945 5.135758 6.415576 6.805583 4.056819 4.862773 5.657408 2.618197 3.788908 6.388528 5.217069 2.540249 3.078833 6.461700 1.763458 1.770031 0.000000 2.788430 2.860805 5.023563 5.846061 6.580887 7.716181 8.368616 4.746044 6.243909 6.356899 6.559583 5.273926 3.419564 7.143835 2.153112 3.857814 6.361843 1.081531 3.402622 7.063525 2.153667 8.651937 7.087008 6.010703 7.420499 5.822905 7.447939 5.565123 4.745571 7.711596 7.970786 4.939646 6.038312 7.141361 5.587809 0.000000 5.627323 2.880475 5.634656 4.718919 6.854582 7.356062 8.930482 4.680932 6.209051 5.290062 6.830057 5.541335 3.419782 8.115988 3.863741 2.153603 8.126970 3.403673 1.082403 7.903916 2.154367 8.572593 7.096183 4.682607 5.986219 6.188983 7.224500 5.239526 5.808176 8.689940 8.796649 2.469322 7.847587 9.181327 7.606254 4.298771 0.000000 3.898545 8.808980 2.987335 4.342021 2.131697 3.236803 2.154356 3.481453 3.720384 4.765522 4.647040 2.834158 4.620302 4.452378 4.816366 5.892521 3.857250 6.161873 7.045726 1.078334 7.139732 3.159947 3.303454 5.575231 5.323926 5.170129 5.496530 3.797948 2.656148 5.511874 4.257750 6.135783 2.789292 4.322806 4.453654 6.584911 8.005274 0.000000 7.461139 11.145239 5.326080 4.861343 3.136139 2.101397 2.155401 5.200511 5.078233 5.297771 6.326287 4.483111 6.675284 6.590874 7.596011 7.355588 6.921486 8.926542 8.718662 3.144078 9.407373 1.079462 4.163713 6.389542 5.020276 7.183156 6.539647 4.676966 5.170142 7.564293 5.927852 6.951804 6.147544 7.446887 7.711898 9.683363 9.341177 4.173616 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3890286 0.1480746 0.1365825 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= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.45D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27208843140 -1817.27208843121 0.000000000182 -1817.27208843 2 1.811343217422e+03 -8.618566370138e+03 2.818666257944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT2054.500S Mon Sep 13 06:14:45 2021 GINC-COPERNICIO PAULAPLA 13-Sep-2021 0 Wavefunction propiconazole_RR CONF120 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2720884 RMSD=5.750e-09 Dipole=-0.6748023,-0.8505955,-1.0331529 Quadrupole=5.5785079,-13.6310605,8.0525527,-4.7906653,4.1628406,-6.1056332 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.1892651017 -1.3659346347 2.1256387416 0 1.1792943602 -5.4877005809 -1.0563050801 0 -0.8547400385 0.8236421424 0.1320158757 0 0.5124059095 1.1557936586 -1.6573239162 0 1.311290967 2.5455554713 0.7452008957 0 1.8095875321 3.5214352182 -0.0615213849 0 0.492116608 4.415108401 1.5408795784 0 0.4346071955 0.5277427692 -0.3912229977 0 -1.5769276154 1.6556815348 -0.8153176072 0 -0.8337908374 1.3634441455 -2.1097379602 0 -3.054374476 1.3029149097 -0.8367554257 0 1.5448660958 1.1363051088 0.4900581866 0 0.6114412661 -0.9937522556 -0.5098147524 0 -3.8641093465 1.7889296383 0.3725926919 0 0.3577587436 -1.8957335058 0.5322281041 0 1.0637106181 -1.5279978477 -1.7199943813 0 -3.5045641123 1.115676693 1.7001440746 0 0.5266011709 -3.2691700132 0.374668277 0 1.2432212423 -2.8941200117 -1.9080722639 0 0.5254457437 3.0986672691 1.6877677257 0 0.9666634087 -3.7509044356 -0.8512053843 0 1.2937946646 4.6207770942 0.4583359466 0 -1.4321205721 2.7038807478 -0.5279560615 0 -1.2175954086 0.4597726719 -2.5979717 0 -0.8291352697 2.1967697207 -2.8108946654 0 -3.1469298684 0.2164873519 -0.948640268 0 -3.4718314687 1.7542797295 -1.7451249257 0 2.5021465213 1.0286844106 -0.0180422712 0 1.5904659659 0.6202649539 1.4465601241 0 -4.925099341 1.6154902556 0.160424158 0 -3.7439837236 2.8751526074 0.4669971194 0 1.2751426013 -0.8506824665 -2.5366369027 0 -2.4807879607 1.344403241 2.0035326886 0 -4.1755279561 1.4506411411 2.4975502216 0 -3.589637693 0.0265113302 1.6248542093 0 0.3178749594 -3.9444698445 1.1932723203 0 1.5901889783 -3.2785767696 -2.8585467875 0 0.0137709489 2.5149096931 2.4362458448 0 1.5052108719 5.5976471522 0.0505793614 Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF120 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 624 A 602 A 602 962 624 89 89 2171.3384317001 39 39 39 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 -0.0483053521 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383928 0.000000 3.035068 6.736650 0.000000 4.600246 6.703878 2.276214 0.000000 4.411013 8.233836 2.834197 2.888214 0.000000 5.715371 9.085780 3.796602 3.134569 1.360677 0.000000 5.850358 10.260761 4.086264 4.566404 2.190749 2.258776 0.000000 3.210891 6.097742 1.422586 1.415455 2.476207 3.310811 4.341421 0.000000 4.439031 7.660466 1.453026 2.307418 3.401309 3.939255 4.176966 2.344861 0.000000 5.079699 7.218062 2.305924 1.435285 3.761574 3.979895 4.939402 2.293583 1.520914 0.000000 4.909928 8.005287 2.450839 3.662909 4.806847 5.401939 5.283606 3.601720 1.519129 2.560301 0.000000 3.455942 6.811926 2.446234 2.382772 1.451083 2.462349 3.600425 1.542621 3.423354 3.531082 4.789698 0.000000 2.779436 4.562530 2.421685 2.438674 3.819889 4.692914 5.785789 1.536321 3.449897 3.194499 4.338176 2.531437 0.000000 5.150808 8.968111 3.169536 4.865728 5.243671 5.948182 5.219043 4.544554 2.580714 3.940283 1.534407 5.449471 5.343455 0.000000 1.766035 4.012554 3.004218 3.758972 4.547486 5.639686 6.392351 2.594591 4.262797 4.361423 4.873204 3.256418 1.401349 5.605925 0.000000 4.047852 4.016602 3.555363 2.740548 4.767842 5.366902 6.802980 2.527345 4.234055 3.480352 5.074722 3.494904 1.398035 6.297963 2.388745 0.000000 4.163009 8.552259 3.092875 5.235480 5.113602 6.093550 5.185082 4.498506 3.214799 4.659358 2.583329 5.192444 5.125925 1.531318 5.034894 6.289316 0.000000 2.683406 2.719480 4.326441 4.869240 5.879121 6.924495 7.772347 3.874480 5.485897 5.429922 5.932529 4.523095 2.442751 6.697964 1.392717 2.776289 6.101972 0.000000 4.545128 2.730614 4.731295 4.122956 6.052649 6.699990 8.116911 3.829338 5.463337 4.741466 6.101815 4.699611 2.442472 7.295013 2.781346 1.390643 7.186039 2.421799 0.000000 4.542600 9.037874 3.082372 3.868406 1.346075 2.210829 1.325030 3.307583 3.573180 4.390851 4.734243 2.514874 4.645930 4.765846 5.129077 5.771360 4.491479 6.501814 7.025579 0.000000 3.985706 1.761743 5.021027 4.993182 6.504820 7.363494 8.522384 4.336068 5.975141 5.566157 6.458331 5.100796 2.800825 7.451430 2.392971 2.388624 7.084128 1.388700 1.388356 7.318312 0.000000 6.389060 10.221965 4.375034 4.134331 2.095028 1.320926 1.362677 4.267656 4.319147 4.661742 5.620680 3.493650 5.738106 5.884784 6.583808 6.527288 6.070590 7.927601 7.878840 2.102066 8.479797 0.000000 5.014943 8.613980 2.074663 2.730060 3.028581 3.375593 3.303191 2.870356 1.096480 2.157963 2.165588 3.515124 4.224803 2.750035 5.048179 5.055584 3.432469 6.350485 6.356083 2.982843 6.893686 3.475324 0.000000 5.167511 6.595017 2.777930 2.088580 4.682153 4.997119 5.974771 2.757559 2.176505 1.096495 2.680770 4.198192 3.133450 4.194633 4.222357 3.150624 4.912661 5.077777 4.216655 5.326304 5.054897 5.741259 3.060557 0.000000 6.121410 8.134092 3.247593 2.052825 4.165200 4.034433 5.060106 3.199610 2.198704 1.089070 3.106106 4.201994 4.189231 4.417238 5.416066 4.318197 5.355012 6.470110 5.570180 4.783960 6.514607 4.590263 2.415070 1.792595 0.000000 4.550058 7.159998 2.605876 3.843861 5.307484 6.023016 6.088414 3.637994 2.134001 2.830949 1.096088 4.992882 3.972732 2.175449 4.351700 4.622522 2.820018 5.234098 5.465328 5.361339 5.715885 6.410724 3.050356 2.549865 3.572350 0.000000 5.957667 8.634450 3.352449 4.029894 5.450330 5.818139 5.795750 4.312506 2.113037 2.691645 1.096875 5.526770 5.074523 2.154022 5.759748 5.598671 3.504107 6.761363 6.623133 5.437863 7.127860 5.981909 2.558058 2.735814 2.883662 1.762031 0.000000 4.192048 6.729874 3.366489 2.581176 2.074024 2.587535 4.235366 2.159844 4.203287 3.951675 5.623204 1.089098 2.811913 6.423378 3.667890 3.391513 6.248224 4.746425 4.532715 3.331961 5.088845 3.819709 4.306362 4.562475 4.501320 5.782538 6.260808 0.000000 2.752014 6.613671 2.783599 3.329129 2.067991 3.277059 3.951722 2.173020 4.027476 4.367676 5.220544 1.087783 2.718629 5.680808 2.947171 3.862586 5.125336 4.172345 4.870836 2.708307 4.977547 4.131428 4.168477 4.926378 5.144488 5.323809 6.090952 1.772859 0.000000 5.931196 9.444542 4.146764 5.751695 6.332420 7.002706 6.252179 5.496723 3.487684 4.685720 2.142821 6.496055 6.157162 1.095809 6.354173 7.020209 2.153711 7.323035 7.916024 5.851584 8.033334 6.913403 3.722816 4.763404 5.093480 2.519746 2.400493 7.452528 6.715446 0.000000 5.777018 9.823260 3.559303 5.058240 5.073641 5.615974 4.633490 4.869034 2.797780 4.170617 2.155751 5.567410 5.906972 1.096915 6.292051 6.876379 2.161881 7.483256 7.987345 4.446152 8.236048 5.331650 2.522692 4.648734 4.438594 3.070668 2.494776 6.531374 5.873705 1.753787 0.000000 4.913938 4.868522 3.802824 2.319678 4.722944 5.052449 6.705805 2.685025 4.168825 3.087426 5.125651 3.630668 2.137516 6.468623 3.369222 1.081834 6.682999 3.858121 2.138165 5.831381 3.368550 6.237554 4.898877 2.816877 3.713511 4.818227 5.472301 3.373556 4.257813 7.197162 6.935077 0.000000 3.551326 8.332854 2.533338 4.732510 4.172053 5.235574 4.299004 3.860223 2.976537 4.430796 2.897923 4.305787 4.620148 2.184296 4.551985 5.888872 1.092006 5.743052 6.865419 3.494938 6.782080 5.231609 3.058810 4.853047 5.160736 3.229747 3.899051 5.386658 4.172494 3.073304 2.509940 6.287969 0.000000 4.895070 9.457515 4.125108 6.271095 5.862998 6.830713 5.611612 5.518161 4.215431 5.692268 3.520852 6.070563 6.159089 2.174135 5.967529 7.355922 1.094646 6.992372 8.224920 5.046869 8.044400 6.642413 4.272070 5.974574 6.319386 3.802286 4.311343 7.148258 5.919526 2.459917 2.517659 7.768458 1.768469 0.000000 3.708399 7.767745 3.216154 5.373522 5.580186 6.649059 5.993960 4.528835 3.558038 4.830037 2.824046 5.374247 4.821495 2.179360 4.524466 5.937858 1.095074 5.419216 6.660945 5.135758 6.415576 6.805583 4.056819 4.862773 5.657408 2.618197 3.788908 6.388528 5.217069 2.540249 3.078833 6.461700 1.763458 1.770031 0.000000 2.788430 2.860805 5.023563 5.846061 6.580887 7.716181 8.368616 4.746044 6.243909 6.356899 6.559583 5.273926 3.419564 7.143835 2.153112 3.857814 6.361843 1.081531 3.402622 7.063525 2.153667 8.651937 7.087008 6.010703 7.420499 5.822905 7.447939 5.565123 4.745571 7.711596 7.970786 4.939646 6.038312 7.141361 5.587809 0.000000 5.627323 2.880475 5.634656 4.718919 6.854582 7.356062 8.930482 4.680932 6.209051 5.290062 6.830057 5.541335 3.419782 8.115988 3.863741 2.153603 8.126970 3.403673 1.082403 7.903916 2.154367 8.572593 7.096183 4.682607 5.986219 6.188983 7.224500 5.239526 5.808176 8.689940 8.796649 2.469322 7.847587 9.181327 7.606254 4.298771 0.000000 3.898545 8.808980 2.987335 4.342021 2.131697 3.236803 2.154356 3.481453 3.720384 4.765522 4.647040 2.834158 4.620302 4.452378 4.816366 5.892521 3.857250 6.161873 7.045726 1.078334 7.139732 3.159947 3.303454 5.575231 5.323926 5.170129 5.496530 3.797948 2.656148 5.511874 4.257750 6.135783 2.789292 4.322806 4.453654 6.584911 8.005274 0.000000 7.461139 11.145239 5.326080 4.861343 3.136139 2.101397 2.155401 5.200511 5.078233 5.297771 6.326287 4.483111 6.675284 6.590874 7.596011 7.355588 6.921486 8.926542 8.718662 3.144078 9.407373 1.079462 4.163713 6.389542 5.020276 7.183156 6.539647 4.676966 5.170142 7.564293 5.927852 6.951804 6.147544 7.446887 7.711898 9.683363 9.341177 4.173616 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3890286 0.1480746 0.1365825 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= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.45D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27208843140 -1817.27208843119 0.000000000211 -1817.27208843 2 1.811343217422e+03 -8.618566370138e+03 2.818666257944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 5.0095 247.50 0.0035 0.000 88 90 -0.42037 89 91 0.54755 -1817.08799201 2 Singlet-A 5.4655 226.85 0.1758 0.000 87 90 -0.12671 88 91 0.26024 89 90 0.63012 3 Singlet-A 5.5270 224.32 0.0055 0.000 86 90 0.25396 87 90 0.63069 88 90 0.11307 4 Singlet-A 5.6434 219.70 0.0028 0.000 86 91 0.20818 87 91 0.64826 88 91 0.13944 5 Singlet-A 5.7428 215.89 0.0024 0.000 89 92 0.56010 89 93 0.39714 6 Singlet-A 5.8760 211.00 0.1478 0.000 85 90 -0.18204 86 90 0.48480 86 91 0.13289 87 90 -0.20738 88 90 0.26258 88 91 -0.21986 89 91 0.17956 7 Singlet-A 5.9325 208.99 0.0958 0.000 85 91 -0.14848 86 90 -0.18442 86 91 0.42850 87 91 -0.16619 88 90 0.23573 88 91 0.29431 89 91 0.25542 8 Singlet-A 6.0273 205.71 0.0065 0.000 88 92 0.54295 88 93 0.39466 9 Singlet-A 6.0940 203.45 0.7074 0.000 86 90 0.33677 87 90 -0.10580 87 91 -0.10902 87 92 -0.10603 88 90 -0.22559 88 91 0.37564 89 90 -0.17298 89 91 -0.19772 89 92 0.13006 89 93 -0.19374 10 Singlet-A 6.1238 202.46 0.0210 0.000 84 90 0.23470 85 90 0.58040 86 90 0.14998 86 91 0.17409 87 90 -0.11399 88 91 -0.11167 PT61398.300S Mon Sep 13 07:19:08 2021 GINC-COPERNICIO PAULAPLA 13-Sep-2021 0 Electronic spectrum propiconazole_RR CONF120 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2720884 RMSD=5.761e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.1892651017 -1.3659346347 2.1256387416 0 1.1792943602 -5.4877005809 -1.0563050801 0 -0.8547400385 0.8236421424 0.1320158757 0 0.5124059095 1.1557936586 -1.6573239162 0 1.311290967 2.5455554713 0.7452008957 0 1.8095875321 3.5214352182 -0.0615213849 0 0.492116608 4.415108401 1.5408795784 0 0.4346071955 0.5277427692 -0.3912229977 0 -1.5769276154 1.6556815348 -0.8153176072 0 -0.8337908374 1.3634441455 -2.1097379602 0 -3.054374476 1.3029149097 -0.8367554257 0 1.5448660958 1.1363051088 0.4900581866 0 0.6114412661 -0.9937522556 -0.5098147524 0 -3.8641093465 1.7889296383 0.3725926919 0 0.3577587436 -1.8957335058 0.5322281041 0 1.0637106181 -1.5279978477 -1.7199943813 0 -3.5045641123 1.115676693 1.7001440746 0 0.5266011709 -3.2691700132 0.374668277 0 1.2432212423 -2.8941200117 -1.9080722639 0 0.5254457437 3.0986672691 1.6877677257 0 0.9666634087 -3.7509044356 -0.8512053843 0 1.2937946646 4.6207770942 0.4583359466 0 -1.4321205721 2.7038807478 -0.5279560615 0 -1.2175954086 0.4597726719 -2.5979717 0 -0.8291352697 2.1967697207 -2.8108946654 0 -3.1469298684 0.2164873519 -0.948640268 0 -3.4718314687 1.7542797295 -1.7451249257 0 2.5021465213 1.0286844106 -0.0180422712 0 1.5904659659 0.6202649539 1.4465601241 0 -4.925099341 1.6154902556 0.160424158 0 -3.7439837236 2.8751526074 0.4669971194 0 1.2751426013 -0.8506824665 -2.5366369027 0 -2.4807879607 1.344403241 2.0035326886 0 -4.1755279561 1.4506411411 2.4975502216 0 -3.589637693 0.0265113302 1.6248542093 0 0.3178749594 -3.9444698445 1.1932723203 0 1.5901889783 -3.2785767696 -2.8585467875 0 0.0137709489 2.5149096931 2.4362458448 0 1.5052108719 5.5976471522 0.0505793614 Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF120 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2171.3384317001 39 39 39 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 -0.0483053521 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383928 0.000000 3.035068 6.736650 0.000000 4.600246 6.703878 2.276214 0.000000 4.411013 8.233836 2.834197 2.888214 0.000000 5.715371 9.085780 3.796602 3.134569 1.360677 0.000000 5.850358 10.260761 4.086264 4.566404 2.190749 2.258776 0.000000 3.210891 6.097742 1.422586 1.415455 2.476207 3.310811 4.341421 0.000000 4.439031 7.660466 1.453026 2.307418 3.401309 3.939255 4.176966 2.344861 0.000000 5.079699 7.218062 2.305924 1.435285 3.761574 3.979895 4.939402 2.293583 1.520914 0.000000 4.909928 8.005287 2.450839 3.662909 4.806847 5.401939 5.283606 3.601720 1.519129 2.560301 0.000000 3.455942 6.811926 2.446234 2.382772 1.451083 2.462349 3.600425 1.542621 3.423354 3.531082 4.789698 0.000000 2.779436 4.562530 2.421685 2.438674 3.819889 4.692914 5.785789 1.536321 3.449897 3.194499 4.338176 2.531437 0.000000 5.150808 8.968111 3.169536 4.865728 5.243671 5.948182 5.219043 4.544554 2.580714 3.940283 1.534407 5.449471 5.343455 0.000000 1.766035 4.012554 3.004218 3.758972 4.547486 5.639686 6.392351 2.594591 4.262797 4.361423 4.873204 3.256418 1.401349 5.605925 0.000000 4.047852 4.016602 3.555363 2.740548 4.767842 5.366902 6.802980 2.527345 4.234055 3.480352 5.074722 3.494904 1.398035 6.297963 2.388745 0.000000 4.163009 8.552259 3.092875 5.235480 5.113602 6.093550 5.185082 4.498506 3.214799 4.659358 2.583329 5.192444 5.125925 1.531318 5.034894 6.289316 0.000000 2.683406 2.719480 4.326441 4.869240 5.879121 6.924495 7.772347 3.874480 5.485897 5.429922 5.932529 4.523095 2.442751 6.697964 1.392717 2.776289 6.101972 0.000000 4.545128 2.730614 4.731295 4.122956 6.052649 6.699990 8.116911 3.829338 5.463337 4.741466 6.101815 4.699611 2.442472 7.295013 2.781346 1.390643 7.186039 2.421799 0.000000 4.542600 9.037874 3.082372 3.868406 1.346075 2.210829 1.325030 3.307583 3.573180 4.390851 4.734243 2.514874 4.645930 4.765846 5.129077 5.771360 4.491479 6.501814 7.025579 0.000000 3.985706 1.761743 5.021027 4.993182 6.504820 7.363494 8.522384 4.336068 5.975141 5.566157 6.458331 5.100796 2.800825 7.451430 2.392971 2.388624 7.084128 1.388700 1.388356 7.318312 0.000000 6.389060 10.221965 4.375034 4.134331 2.095028 1.320926 1.362677 4.267656 4.319147 4.661742 5.620680 3.493650 5.738106 5.884784 6.583808 6.527288 6.070590 7.927601 7.878840 2.102066 8.479797 0.000000 5.014943 8.613980 2.074663 2.730060 3.028581 3.375593 3.303191 2.870356 1.096480 2.157963 2.165588 3.515124 4.224803 2.750035 5.048179 5.055584 3.432469 6.350485 6.356083 2.982843 6.893686 3.475324 0.000000 5.167511 6.595017 2.777930 2.088580 4.682153 4.997119 5.974771 2.757559 2.176505 1.096495 2.680770 4.198192 3.133450 4.194633 4.222357 3.150624 4.912661 5.077777 4.216655 5.326304 5.054897 5.741259 3.060557 0.000000 6.121410 8.134092 3.247593 2.052825 4.165200 4.034433 5.060106 3.199610 2.198704 1.089070 3.106106 4.201994 4.189231 4.417238 5.416066 4.318197 5.355012 6.470110 5.570180 4.783960 6.514607 4.590263 2.415070 1.792595 0.000000 4.550058 7.159998 2.605876 3.843861 5.307484 6.023016 6.088414 3.637994 2.134001 2.830949 1.096088 4.992882 3.972732 2.175449 4.351700 4.622522 2.820018 5.234098 5.465328 5.361339 5.715885 6.410724 3.050356 2.549865 3.572350 0.000000 5.957667 8.634450 3.352449 4.029894 5.450330 5.818139 5.795750 4.312506 2.113037 2.691645 1.096875 5.526770 5.074523 2.154022 5.759748 5.598671 3.504107 6.761363 6.623133 5.437863 7.127860 5.981909 2.558058 2.735814 2.883662 1.762031 0.000000 4.192048 6.729874 3.366489 2.581176 2.074024 2.587535 4.235366 2.159844 4.203287 3.951675 5.623204 1.089098 2.811913 6.423378 3.667890 3.391513 6.248224 4.746425 4.532715 3.331961 5.088845 3.819709 4.306362 4.562475 4.501320 5.782538 6.260808 0.000000 2.752014 6.613671 2.783599 3.329129 2.067991 3.277059 3.951722 2.173020 4.027476 4.367676 5.220544 1.087783 2.718629 5.680808 2.947171 3.862586 5.125336 4.172345 4.870836 2.708307 4.977547 4.131428 4.168477 4.926378 5.144488 5.323809 6.090952 1.772859 0.000000 5.931196 9.444542 4.146764 5.751695 6.332420 7.002706 6.252179 5.496723 3.487684 4.685720 2.142821 6.496055 6.157162 1.095809 6.354173 7.020209 2.153711 7.323035 7.916024 5.851584 8.033334 6.913403 3.722816 4.763404 5.093480 2.519746 2.400493 7.452528 6.715446 0.000000 5.777018 9.823260 3.559303 5.058240 5.073641 5.615974 4.633490 4.869034 2.797780 4.170617 2.155751 5.567410 5.906972 1.096915 6.292051 6.876379 2.161881 7.483256 7.987345 4.446152 8.236048 5.331650 2.522692 4.648734 4.438594 3.070668 2.494776 6.531374 5.873705 1.753787 0.000000 4.913938 4.868522 3.802824 2.319678 4.722944 5.052449 6.705805 2.685025 4.168825 3.087426 5.125651 3.630668 2.137516 6.468623 3.369222 1.081834 6.682999 3.858121 2.138165 5.831381 3.368550 6.237554 4.898877 2.816877 3.713511 4.818227 5.472301 3.373556 4.257813 7.197162 6.935077 0.000000 3.551326 8.332854 2.533338 4.732510 4.172053 5.235574 4.299004 3.860223 2.976537 4.430796 2.897923 4.305787 4.620148 2.184296 4.551985 5.888872 1.092006 5.743052 6.865419 3.494938 6.782080 5.231609 3.058810 4.853047 5.160736 3.229747 3.899051 5.386658 4.172494 3.073304 2.509940 6.287969 0.000000 4.895070 9.457515 4.125108 6.271095 5.862998 6.830713 5.611612 5.518161 4.215431 5.692268 3.520852 6.070563 6.159089 2.174135 5.967529 7.355922 1.094646 6.992372 8.224920 5.046869 8.044400 6.642413 4.272070 5.974574 6.319386 3.802286 4.311343 7.148258 5.919526 2.459917 2.517659 7.768458 1.768469 0.000000 3.708399 7.767745 3.216154 5.373522 5.580186 6.649059 5.993960 4.528835 3.558038 4.830037 2.824046 5.374247 4.821495 2.179360 4.524466 5.937858 1.095074 5.419216 6.660945 5.135758 6.415576 6.805583 4.056819 4.862773 5.657408 2.618197 3.788908 6.388528 5.217069 2.540249 3.078833 6.461700 1.763458 1.770031 0.000000 2.788430 2.860805 5.023563 5.846061 6.580887 7.716181 8.368616 4.746044 6.243909 6.356899 6.559583 5.273926 3.419564 7.143835 2.153112 3.857814 6.361843 1.081531 3.402622 7.063525 2.153667 8.651937 7.087008 6.010703 7.420499 5.822905 7.447939 5.565123 4.745571 7.711596 7.970786 4.939646 6.038312 7.141361 5.587809 0.000000 5.627323 2.880475 5.634656 4.718919 6.854582 7.356062 8.930482 4.680932 6.209051 5.290062 6.830057 5.541335 3.419782 8.115988 3.863741 2.153603 8.126970 3.403673 1.082403 7.903916 2.154367 8.572593 7.096183 4.682607 5.986219 6.188983 7.224500 5.239526 5.808176 8.689940 8.796649 2.469322 7.847587 9.181327 7.606254 4.298771 0.000000 3.898545 8.808980 2.987335 4.342021 2.131697 3.236803 2.154356 3.481453 3.720384 4.765522 4.647040 2.834158 4.620302 4.452378 4.816366 5.892521 3.857250 6.161873 7.045726 1.078334 7.139732 3.159947 3.303454 5.575231 5.323926 5.170129 5.496530 3.797948 2.656148 5.511874 4.257750 6.135783 2.789292 4.322806 4.453654 6.584911 8.005274 0.000000 7.461139 11.145239 5.326080 4.861343 3.136139 2.101397 2.155401 5.200511 5.078233 5.297771 6.326287 4.483111 6.675284 6.590874 7.596011 7.355588 6.921486 8.926542 8.718662 3.144078 9.407373 1.079462 4.163713 6.389542 5.020276 7.183156 6.539647 4.676966 5.170142 7.564293 5.927852 6.951804 6.147544 7.446887 7.711898 9.683363 9.341177 4.173616 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3890286 0.1480746 0.1365825 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= 1027 RedAO= T EigKep= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.78D-07 NBFU= 1024 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= 1136 1136 1136 1136 1136 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27657702234 -1817.34238415679 -0.065807134453 -1817.34229592650 0.000088230295 -1817.34284925727 -0.000553330769 -1817.34288598958 -0.000036732315 -1817.34289037594 -0.000004386359 -1817.34289087889 -0.000000502951 -1817.34289091472 -0.000000035826 -1817.34289092029 -0.000000005571 -1817.34289092054 -0.000000000251 -1817.34289092093 -0.000000000395 -1817.34289092063 0.000000000301 -1817.34289092 12 1.811024064460e+03 -8.618680527243e+03 2.819028765522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT55333.800S Mon Sep 13 08:16:57 2021 GINC-COPERNICIO PAULAPLA 13-Sep-2021 0 Single Point propiconazole_RR CONF120 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3428909 RMSD=5.854e-09 Dipole=-0.6577246,-0.834693,-1.0076755 Quadrupole=5.7268164,-13.6559876,7.9291713,-4.6261442,4.0261906,-5.9740439 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.1892651017 -1.3659346347 2.1256387416 0 1.1792943602 -5.4877005809 -1.0563050801 0 -0.8547400385 0.8236421424 0.1320158757 0 0.5124059095 1.1557936586 -1.6573239162 0 1.311290967 2.5455554713 0.7452008957 0 1.8095875321 3.5214352182 -0.0615213849 0 0.492116608 4.415108401 1.5408795784 0 0.4346071955 0.5277427692 -0.3912229977 0 -1.5769276154 1.6556815348 -0.8153176072 0 -0.8337908374 1.3634441455 -2.1097379602 0 -3.054374476 1.3029149097 -0.8367554257 0 1.5448660958 1.1363051088 0.4900581866 0 0.6114412661 -0.9937522556 -0.5098147524 0 -3.8641093465 1.7889296383 0.3725926919 0 0.3577587436 -1.8957335058 0.5322281041 0 1.0637106181 -1.5279978477 -1.7199943813 0 -3.5045641123 1.115676693 1.7001440746 0 0.5266011709 -3.2691700132 0.374668277 0 1.2432212423 -2.8941200117 -1.9080722639 0 0.5254457437 3.0986672691 1.6877677257 0 0.9666634087 -3.7509044356 -0.8512053843 0 1.2937946646 4.6207770942 0.4583359466 0 -1.4321205721 2.7038807478 -0.5279560615 0 -1.2175954086 0.4597726719 -2.5979717 0 -0.8291352697 2.1967697207 -2.8108946654 0 -3.1469298684 0.2164873519 -0.948640268 0 -3.4718314687 1.7542797295 -1.7451249257 0 2.5021465213 1.0286844106 -0.0180422712 0 1.5904659659 0.6202649539 1.4465601241 0 -4.925099341 1.6154902556 0.160424158 0 -3.7439837236 2.8751526074 0.4669971194 0 1.2751426013 -0.8506824665 -2.5366369027 0 -2.4807879607 1.344403241 2.0035326886 0 -4.1755279561 1.4506411411 2.4975502216 0 -3.589637693 0.0265113302 1.6248542093 0 0.3178749594 -3.9444698445 1.1932723203 0 1.5901889783 -3.2785767696 -2.8585467875 0 0.0137709489 2.5149096931 2.4362458448 0 1.5052108719 5.5976471522 0.0505793614