Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization propiconazole_RS CONF218 octanol EM64L-G16RevC.01 18-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-2651784/Gau-3417.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651784/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF218 #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_RS CONF218 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 1.7307 1.7266 1.3838 1.4195 1.4035 1.4197 1.3342 1.4371 1.336 1.3074 1.3106 1.3482 1.5317 1.5297 1.5294 1.5174 1.0981 1.093 1.092 1.5248 1.0952 1.0938 1.0875 1.09 1.395 1.3917 1.5219 1.091 1.0933 1.387 1.3847 1.0807 1.0921 1.0911 1.0921 1.3837 1.0813 1.3832 1.0811 1.0782 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 39 107.2351 108.9828 121.5847 109.8163 128.5428 102.7007 102.5633 106.2679 110.4553 112.3095 107.8782 110.3859 109.4172 102.3234 110.6248 109.7095 115.7373 109.4721 108.7621 104.2075 109.048 110.5754 112.9425 111.755 108.257 115.5871 107.0286 108.7316 110.1015 109.2478 105.6695 111.8704 107.9887 109.2804 111.3083 108.7862 107.4959 122.969 119.8261 117.1691 111.765 109.6374 110.5967 109.5769 108.9589 106.1443 121.9533 116.2629 121.7786 122.2288 119.4175 118.3536 111.5743 111.2552 111.5234 107.4351 107.4624 107.365 119.0843 120.2165 120.6991 118.8436 120.1622 120.9942 110.0649 123.2466 126.683 119.1877 119.9223 120.8894 114.853 121.8276 123.3188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -33.0525 -149.8068 87.7425 32.0948 155.9536 -84.0542 19.522 137.9891 -102.5042 0.4528 -120.3986 120.6795 177.8973 0.4045 -96.4256 26.3961 143.0407 80.5582 -156.6201 -39.9755 -0.4388 -179.6404 -177.708 3.0905 -0.2518 179.4763 0.2609 179.4283 0.0002 -179.7234 53.4874 -67.4274 174.3085 -62.2641 176.8211 58.557 177.6171 56.7023 -61.5618 47.3372 -134.9064 165.7298 -16.5139 -75.699 102.0573 -19.3944 98.8181 -138.8246 -139.7641 -21.5515 100.8058 96.926 -144.8615 -22.5042 -49.734 -172.7713 73.5175 66.0256 -57.0117 -170.7229 -170.2926 66.6702 -47.0411 -176.5627 61.7329 -54.9777 -55.1635 -176.8679 66.4215 60.4581 -61.2463 -177.9569 -0.4057 178.7372 -178.2179 0.9251 -178.6 1.2954 -0.7158 179.1797 61.6887 -178.3429 -58.4979 -176.5721 -56.6036 63.2413 -60.8369 59.1316 178.9766 178.6971 -1.1526 -0.492 179.6583 0.0752 -179.9927 -179.8213 0.1108 -179.8903 -0.1899 -0.0413 179.6591 -179.9083 0.3935 0.1602 -179.538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2176.9532145894 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= 2.34D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.15D-07 NBFU= 599 Berny optimization. local minimum Step number 77 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00160 0.00334 0.00465 0.00509 0.00641 0.00896 0.01057 0.01440 0.01577 0.02093 0.02154 0.02196 0.02268 0.02283 0.02343 0.02453 0.02619 0.02728 0.03462 0.03586 0.03703 0.03989 0.04510 0.04677 0.04874 0.05078 0.05197 0.05372 0.05412 0.05564 0.05593 0.05993 0.06414 0.06896 0.08213 0.08389 0.08987 0.09385 0.09561 0.10485 0.11149 0.11838 0.11878 0.12306 0.12799 0.14879 0.15425 0.15554 0.15728 0.15920 0.15977 0.15992 0.16036 0.16045 0.16287 0.17703 0.19521 0.21017 0.21364 0.22315 0.22424 0.23235 0.23849 0.24211 0.24837 0.25192 0.26095 0.26529 0.26998 0.28822 0.29950 0.30471 0.30813 0.31436 0.32284 0.33062 0.33530 0.34000 0.34280 0.34295 0.34463 0.34541 0.34565 0.34605 0.34687 0.34764 0.35389 0.35525 0.35804 0.35947 0.36055 0.36145 0.36335 0.36726 0.37627 0.39284 0.39793 0.40797 0.43097 0.44124 0.45427 0.47702 0.48077 0.48581 0.49899 0.50837 0.53590 0.55968 0.57324 0.61840 -1.46250640e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.33519 3.32861 2.65621 2.73361 2.68050 2.72112 2.57077 2.74325 2.54285 2.49650 2.50454 2.57403 2.90271 2.91215 2.92246 2.87797 2.06909 2.05915 2.06603 2.89437 2.07331 2.07107 2.05383 2.06016 2.64840 2.64263 2.89098 2.06430 2.06929 2.63233 2.62761 2.04459 2.07037 2.06804 2.07004 2.62433 2.04399 2.62390 2.04538 2.03703 2.03969 1.88072 1.87167 2.11953 1.91178 2.25112 1.79368 1.79667 1.83705 1.92872 1.95909 1.87741 1.93540 1.92291 1.80274 1.90875 1.89080 2.02757 1.91331 1.91405 1.82697 1.87687 1.92112 1.98228 1.94337 1.91014 2.00759 1.87196 1.88534 1.92434 1.91033 1.85797 1.96341 1.87683 1.90612 1.93061 1.88524 1.90088 2.15960 2.07842 2.04503 1.95818 1.90220 1.92213 1.91334 1.90714 1.85815 2.13276 2.02340 2.12696 2.13475 2.06860 2.07983 1.94327 1.93953 1.93953 1.88044 1.87877 1.87944 2.07206 2.10230 2.10882 2.06785 2.10623 2.10911 1.92280 2.14262 2.21776 2.07537 2.08825 2.11956 1.99983 2.12717 2.15619 -0.60303 -2.62502 1.50399 0.38315 2.55240 -1.64528 0.57799 2.63495 -1.54451 -0.32813 -2.44155 1.76203 3.10894 0.00561 -1.75739 0.37261 2.43277 1.33781 -2.81537 -0.75521 -0.00589 3.13607 -3.10548 0.03648 -0.00367 3.13649 0.00337 -3.13861 0.00030 -3.13983 0.88870 -1.21054 2.99378 -1.10794 3.07601 0.99714 3.06367 0.96443 -1.11444 0.85754 -2.30215 2.90680 -0.25289 -1.29988 1.82362 -0.03015 2.01207 -2.10534 -2.11955 -0.07734 2.08844 1.98224 -2.25873 -0.09295 -0.97624 -3.12358 1.16312 1.05483 -1.09250 -3.08899 -3.04734 1.08851 -0.90799 -3.13040 1.03041 -1.00195 -1.01128 -3.13366 1.11716 1.02690 -1.09547 -3.12784 0.01162 3.14081 -3.11220 0.01699 -3.14156 0.00493 -0.01689 3.12961 1.05579 -3.13104 -1.03845 -3.11141 -1.01505 1.07753 -1.08118 1.01518 3.10776 3.12457 -0.01531 -0.00536 3.13795 0.00507 -3.13546 -3.14146 0.00119 3.13795 -0.00732 -0.00537 3.13255 -3.13781 0.00748 0.00271 -3.13518 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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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0.00345 0.00344 -0.00128 -0.00162 -0.00157 -0.00117 -0.00151 -0.00146 -0.00113 -0.00146 -0.00141 -0.00243 -0.00240 -0.00241 -0.00207 -0.00204 -0.00206 -0.00204 -0.00201 -0.00203 0.00009 -0.00023 0.00018 -0.00014 0.00003 -0.00002 -0.00005 -0.00010 0.00009 0.00005 0.00005 -0.00011 -0.00015 -0.00015 -0.00008 -0.00012 -0.00012 -0.00014 0.00003 0.00016 0.00033 0.00022 0.00027 0.00027 0.00033 0.00013 0.00001 -0.00004 -0.00016 -0.00031 -0.00020 -0.00037 -0.00025 -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 -0.00001 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 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00007 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 3.33518 3.32860 2.65622 2.73360 2.68050 2.72112 2.57077 2.74324 2.54285 2.49650 2.50454 2.57404 2.90270 2.91215 2.92246 2.87797 2.06909 2.05915 2.06603 2.89436 2.07331 2.07107 2.05383 2.06016 2.64841 2.64262 2.89098 2.06431 2.06929 2.63232 2.62761 2.04459 2.07037 2.06804 2.07004 2.62433 2.04400 2.62390 2.04538 2.03703 2.03969 1.88073 1.87168 2.11953 1.91178 2.25112 1.79368 1.79668 1.83705 1.92873 1.95908 1.87741 1.93540 1.92292 1.80274 1.90876 1.89080 2.02757 1.91331 1.91405 1.82697 1.87687 1.92112 1.98228 1.94336 1.91015 2.00759 1.87196 1.88534 1.92435 1.91033 1.85797 1.96340 1.87683 1.90612 1.93062 1.88524 1.90088 2.15959 2.07842 2.04504 1.95818 1.90220 1.92213 1.91334 1.90714 1.85815 2.13276 2.02341 2.12696 2.13475 2.06860 2.07983 1.94327 1.93953 1.93953 1.88044 1.87877 1.87944 2.07207 2.10230 2.10882 2.06785 2.10623 2.10911 1.92280 2.14262 2.21777 2.07537 2.08825 2.11956 1.99982 2.12717 2.15619 -0.60302 -2.62501 1.50399 0.38313 2.55239 -1.64530 0.57799 2.63496 -1.54450 -0.32815 -2.44157 1.76201 3.10895 0.00561 -1.75740 0.37260 2.43276 1.33781 -2.81537 -0.75521 -0.00589 3.13607 -3.10549 0.03646 -0.00367 3.13649 0.00337 -3.13861 0.00030 -3.13983 0.88868 -1.21056 2.99374 -1.10796 3.07598 0.99710 3.06365 0.96441 -1.11447 0.85756 -2.30211 2.90681 -0.25286 -1.29987 1.82364 -0.03013 2.01209 -2.10532 -2.11954 -0.07732 2.08846 1.98226 -2.25870 -0.09293 -0.97626 -3.12360 1.16309 1.05482 -1.09252 -3.08902 -3.04737 1.08848 -0.90801 -3.13046 1.03035 -1.00202 -1.01135 -3.13372 1.11710 1.02684 -1.09554 -3.12790 0.01162 3.14081 -3.11221 0.01698 -3.14157 0.00493 -0.01688 3.12962 1.05576 -3.13107 -1.03848 -3.11144 -1.01508 1.07751 -1.08121 1.01515 3.10773 3.12457 -0.01531 -0.00535 3.13795 0.00507 -3.13547 -3.14146 0.00119 3.13794 -0.00731 -0.00537 3.13256 -3.13781 0.00747 0.00272 -3.13518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000206 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.755137e-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 1.7649 1.7614 1.4056 1.4466 1.4185 1.44 1.3604 1.4517 1.3456 1.3211 1.3253 1.3621 1.536 1.541 1.5465 1.523 1.0949 1.0897 1.0933 1.5316 1.0971 1.096 1.0868 1.0902 1.4015 1.3984 1.5298 1.0924 1.095 1.393 1.3905 1.0819 1.0956 1.0944 1.0954 1.3887 1.0816 1.3885 1.0824 1.0779 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 107.7576 107.2391 121.4401 109.5367 128.9798 102.7703 102.9418 105.2553 110.5077 112.2475 107.5679 110.8905 110.1749 103.2894 109.3636 108.3349 116.1711 109.6245 109.6672 104.6776 107.5368 110.072 113.5761 111.3469 109.443 115.0263 107.2556 108.0221 110.2568 109.4541 106.4539 112.495 107.5347 109.2124 110.6157 108.0164 108.9121 123.736 119.0846 117.1718 112.1953 108.9883 110.13 109.6264 109.2713 106.4642 122.1981 115.9324 121.866 122.312 118.5219 119.1656 111.3413 111.127 111.1269 107.7411 107.6454 107.6838 118.7205 120.4529 120.8265 118.4792 120.6778 120.843 110.1683 122.7632 127.0685 118.9101 119.6477 121.4419 114.5818 121.8776 123.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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-0.307 179.7913 0.2903 -179.6487 -179.9926 0.0684 179.791 -0.4192 -0.3077 179.4821 -179.7834 0.4283 0.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478314421 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 5.325579 0.000000 2.948592 6.727901 0.000000 4.514518 6.651693 2.229961 0.000000 4.439778 8.123106 2.812039 2.853740 0.000000 4.507565 8.892152 3.152723 3.916684 1.334186 0.000000 6.462545 10.191697 4.397927 4.168449 2.168836 2.238043 0.000000 3.148908 6.050035 1.383819 1.403452 2.459894 3.316409 4.318966 0.000000 4.015791 7.060097 1.419480 2.328190 3.846528 4.250477 5.015407 2.256967 0.000000 5.000325 7.284531 2.297998 1.419677 3.698572 4.471346 4.610911 2.298127 1.529431 0.000000 4.868749 8.407390 2.415523 3.615199 4.517650 4.545304 5.203699 3.574933 1.517375 2.580138 0.000000 3.452638 6.702114 2.396332 2.373923 1.437083 2.419443 3.568203 1.531664 3.568601 3.505647 4.625432 0.000000 2.738101 4.520983 2.421192 2.409447 3.786595 4.611735 5.776750 1.529723 3.062420 3.231542 4.506626 2.498779 0.000000 5.450094 9.494597 2.907746 4.012326 4.033370 3.783810 4.180266 4.002712 2.574076 3.211782 1.524785 4.606029 5.260344 0.000000 1.730747 3.975556 2.982890 3.714944 4.534492 5.075337 6.635492 2.570753 3.776733 4.369468 5.035546 3.232721 1.395035 5.843370 0.000000 4.000745 3.977842 3.581396 2.737000 4.687727 5.710734 6.529028 2.528764 3.856974 3.586128 5.371536 3.425210 1.391713 6.217181 2.378239 0.000000 6.653603 10.825945 4.353562 5.496652 5.391970 4.930512 5.165802 5.513288 3.906923 4.568004 2.522284 6.077389 6.720922 1.521859 7.206121 7.678981 0.000000 2.653979 2.688116 4.319299 4.827384 5.839901 6.416472 7.960322 3.848663 4.934601 5.465068 6.202109 4.473651 2.430599 7.139263 1.386981 2.761655 8.465635 0.000000 4.496770 2.697619 4.758271 4.113700 5.959519 6.934380 7.868852 3.820875 4.998924 4.855310 6.482758 4.615124 2.430969 7.452544 2.768080 1.384676 8.877062 2.406820 0.000000 5.706982 8.999714 3.681214 3.071956 1.335951 2.184790 1.310601 3.269707 4.364897 3.806163 4.921441 2.498502 4.654746 4.255278 5.618521 5.300408 5.513722 6.890909 6.629163 0.000000 3.950517 1.726642 5.040519 4.972171 6.436875 7.223865 8.491774 4.323423 5.438402 5.652486 6.829609 5.031996 2.794365 7.841237 2.388296 2.382950 9.214192 1.383656 1.383186 7.314019 0.000000 5.778955 10.065924 4.063894 4.515034 2.063123 1.307439 1.348229 4.262926 4.893987 4.906627 4.941299 3.447254 5.681567 3.850656 6.287384 6.668987 4.768979 7.641897 7.960804 2.074633 8.374842 0.000000 3.910914 6.371699 2.066902 2.888713 4.725219 5.164795 6.067577 2.715083 1.098089 2.159778 2.140109 4.178636 2.951930 3.491064 3.477567 3.602409 4.660550 4.420631 4.523812 5.331057 4.859058 5.919038 0.000000 5.799010 8.353326 2.909455 2.055006 3.713341 4.394523 4.078934 3.033529 2.199354 1.093027 2.675319 3.925306 4.196807 2.852403 5.336117 4.570208 4.089798 6.494693 5.874652 3.496326 6.709370 4.532681 3.029671 0.000000 5.600891 7.096725 3.173959 2.073089 4.706059 5.546449 5.596603 3.049360 2.183974 1.092026 3.184477 4.361451 3.574495 4.055248 4.725690 3.562739 5.270346 5.618628 4.672900 4.748569 5.582582 5.977847 2.334820 1.770622 0.000000 5.795803 8.836726 3.329946 4.065168 5.366912 5.498972 5.859148 4.315460 2.115472 2.772166 1.095201 5.475911 5.152205 2.161551 5.775169 5.808087 2.733739 6.842805 6.873002 5.587790 7.320896 5.767382 2.473264 2.740651 3.052794 0.000000 4.602420 8.372923 2.769008 4.403665 5.112164 4.961852 5.956936 4.074556 2.136515 3.493243 1.093766 5.108308 4.789734 2.149619 5.020649 5.765785 2.761435 6.108422 6.743386 5.708455 6.877952 5.483973 2.371193 3.738972 4.021718 1.744380 0.000000 2.801806 6.536015 2.740306 3.327364 2.052565 2.522882 4.184531 2.176943 4.095535 4.354115 5.066691 1.087457 2.726547 5.060141 2.966570 3.828685 6.461066 4.160658 4.819479 3.306580 4.942513 3.748532 4.588761 4.839965 5.202711 6.017732 5.342635 0.000000 4.155270 6.532060 3.317851 2.600652 2.070698 3.232351 3.939480 2.146958 4.324734 3.952468 5.503588 1.090014 2.728807 5.523511 3.591493 3.249775 7.010613 4.628216 4.363395 2.723342 4.937177 4.090324 4.851478 4.374711 4.654351 6.258038 6.059317 1.755964 0.000000 4.837746 9.304718 2.620639 4.066299 3.429829 2.919448 3.763138 3.740491 2.843027 3.615630 2.152511 4.064196 5.024861 1.090979 5.465033 6.139226 2.149173 6.806907 7.365706 3.883917 7.639366 3.130353 3.773266 3.403697 4.589923 3.060569 2.484504 4.347841 5.064273 0.000000 5.957520 9.702223 3.166055 3.635522 3.709865 3.678870 3.505668 3.945402 2.809013 2.883532 2.166374 4.444358 5.330741 1.093302 6.134306 6.139278 2.143012 7.447585 7.451947 3.603930 8.013637 3.514168 3.836688 2.205450 3.746613 2.547151 3.062465 5.089882 5.224764 1.746099 0.000000 4.874996 4.820372 3.852414 2.355389 4.639992 5.797426 6.234685 2.711064 3.933304 3.237609 5.427017 3.570042 2.140631 6.183429 3.363654 1.080717 7.645589 3.842236 2.122883 4.981508 3.355190 6.588387 3.832324 4.106193 3.091724 5.742375 6.002019 4.228045 3.244954 6.221507 5.926573 0.000000 7.399915 11.205770 4.945092 5.801980 6.100418 5.801833 5.773710 6.031525 4.211642 4.687866 2.804772 6.743328 7.194460 2.175063 7.777406 8.011597 1.092065 8.987625 9.194442 6.076862 9.622048 5.581120 4.873719 4.122424 5.206860 2.568259 3.155946 7.234482 7.607449 3.067808 2.503839 7.883810 0.000000 7.235683 11.616585 4.978982 6.035582 5.482684 4.866624 4.882551 6.056386 4.732071 5.251831 3.475945 6.381636 7.373222 2.170342 7.878248 8.363340 1.091066 9.188575 9.612821 5.481255 9.968957 4.454429 5.584762 4.643700 6.035241 3.751733 3.753555 6.749124 7.296075 2.480284 2.487756 8.292412 1.759844 0.000000 6.523850 10.853956 4.613043 6.087789 5.950154 5.368830 5.958500 5.902848 4.227412 5.172740 2.779154 6.508896 6.969053 2.174455 7.254826 8.010638 1.092096 8.455562 9.120884 6.267878 9.305326 5.370189 4.810490 4.877407 5.842255 3.061002 2.569664 6.740570 7.509831 2.526602 3.064303 8.110171 1.760982 1.759078 0.000000 2.766949 2.837160 5.005443 5.798509 6.553362 6.971407 8.692522 4.714992 5.673100 6.376094 6.807510 5.231187 3.406239 7.738482 2.145358 3.842964 8.984535 1.081325 3.388366 7.691967 2.147430 8.241179 5.123399 7.391731 6.565211 7.487878 6.558786 4.738684 5.457789 7.335150 8.155944 4.923554 9.558350 9.704096 8.857013 0.000000 5.577770 2.858562 5.667341 4.714013 6.738233 7.800851 8.538289 4.671217 5.769950 5.423228 7.255730 5.441854 3.404433 8.244543 3.849164 2.142559 9.662821 3.390216 1.081142 7.266158 2.149932 8.758058 5.279689 6.397796 5.073404 7.534617 7.584239 5.740555 5.050294 8.237409 8.159391 2.441195 9.899499 10.406936 9.960920 4.287084 0.000000 6.194757 8.846813 4.111890 2.865588 2.127627 3.211501 2.137436 3.426837 4.610518 3.716776 5.339987 2.831787 4.672312 4.856240 5.805832 5.035313 6.148653 6.982438 6.346491 1.078232 7.201123 3.131856 5.497548 3.412889 4.488745 5.865199 6.219244 3.793104 2.696886 4.666074 4.086819 4.524943 6.569035 6.191435 6.964860 7.875019 6.845034 0.000000 6.395384 10.961883 4.820827 5.506129 3.103045 2.088454 2.140139 5.206032 5.601672 5.756780 5.398226 4.433554 6.608364 4.134010 7.103820 7.662532 4.739674 8.462008 8.939988 3.116299 9.281309 1.079018 6.626903 5.316515 6.832240 6.215597 5.833607 4.596045 5.121895 3.369057 3.917766 7.621735 5.610234 4.217632 5.265472 8.983681 9.769215 4.144482 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4511255 0.1373512 0.1302159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.385302 0.000000 3.042332 6.783659 0.000000 4.590192 6.704244 2.244320 0.000000 4.463972 8.227163 2.825287 2.890720 0.000000 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6.618263 2.534857 3.848147 3.350354 5.365639 3.466903 1.398417 6.086154 2.389492 0.000000 6.967803 10.955661 4.367318 5.245757 5.130596 4.874593 4.625087 5.424621 3.924717 4.583150 2.540989 5.925478 6.722626 1.529839 7.359086 7.586759 0.000000 2.684301 2.719616 4.364820 4.866700 5.894610 6.477259 8.031128 3.876910 4.967280 5.294401 6.333217 4.522775 2.442491 7.265973 1.392967 2.776220 8.639329 0.000000 4.545316 2.729511 4.774229 4.128257 6.032862 7.024776 7.970971 3.836198 4.982625 4.586895 6.501346 4.673072 2.442893 7.361908 2.782661 1.390472 8.835660 2.422447 0.000000 5.734419 9.122561 3.645246 3.082385 1.345618 2.210357 1.325347 3.278824 4.360220 4.021196 4.696833 2.524985 4.698443 3.829307 5.662061 5.371814 4.982747 6.956399 6.718020 0.000000 3.986080 1.761423 5.064839 4.993941 6.500708 7.296858 8.578410 4.340478 5.434952 5.408879 6.903034 5.085740 2.800336 7.859134 2.393346 2.388017 9.286873 1.388735 1.388510 7.392718 0.000000 5.806235 10.188388 4.125770 4.622069 2.095345 1.321092 1.362120 4.339529 5.020449 5.281809 4.905889 3.491418 5.756991 3.813661 6.347361 6.767642 4.536287 7.712943 8.065922 2.102509 8.460922 0.000000 3.975105 6.463694 2.070712 3.057327 4.794937 5.264116 6.113791 2.829527 1.094913 2.174367 2.154217 4.269311 3.078030 3.505245 3.562954 3.737186 4.693121 4.494434 4.636237 5.370867 4.940636 6.000054 0.000000 5.973498 8.084370 3.088505 2.050948 4.168228 5.020880 4.676629 3.139776 2.219687 1.089657 2.680958 4.182482 4.125387 2.873653 5.311607 4.317368 4.132653 6.376590 5.563378 3.935998 6.461803 5.229085 2.981897 0.000000 5.363918 6.503549 3.108735 2.085511 4.848996 5.795856 5.964503 2.901092 2.194966 1.093294 3.335705 4.299654 3.180777 4.146643 4.316793 3.042038 5.468377 5.113439 4.079498 4.985975 4.993635 6.343949 2.314198 1.782063 0.000000 5.961102 8.888089 3.352528 4.062117 5.372235 5.622323 5.802515 4.348409 2.124720 2.844110 1.097149 5.497230 5.201399 2.171004 5.867550 5.807243 2.777650 6.923730 6.871598 5.487095 7.352085 5.843845 2.464437 2.715515 3.325585 0.000000 4.816364 8.630385 2.702624 4.329972 4.876425 4.783213 5.563081 4.043987 2.133852 3.517688 1.095963 4.995110 4.884152 2.159899 5.204499 5.849289 2.771796 6.337343 6.883506 5.345248 7.075477 5.196240 2.408748 3.746214 4.161976 1.756712 0.000000 2.803055 6.622581 2.763597 3.334154 2.058938 2.524710 4.213709 2.171696 4.143541 4.412748 5.074823 1.086839 2.730116 5.071841 2.978940 3.855583 6.421592 4.196768 4.867023 3.333999 4.986674 3.769972 4.641523 5.097565 5.070056 6.055660 5.265357 0.000000 4.196361 6.656517 3.332332 2.584206 2.082646 3.251388 3.984298 2.140984 4.358754 3.981537 5.435012 1.090192 2.761902 5.323260 3.636523 3.308031 6.773064 4.699246 4.446449 2.764919 5.018157 4.127574 4.966960 4.532797 4.544237 6.252280 5.946680 1.771386 0.000000 5.186095 9.388964 2.609373 3.668101 3.047547 2.840268 3.128811 3.554732 2.812873 3.507512 2.151275 3.824829 4.958013 1.092383 5.591359 5.962514 2.157858 6.950049 7.255167 3.207121 7.661761 2.851252 3.777152 3.409450 4.554185 3.064589 2.495948 4.282115 4.729185 0.000000 6.268479 9.639908 3.279088 3.340970 3.762611 4.070339 3.491815 3.893463 2.819470 2.838079 2.167803 4.444873 5.274831 1.095021 6.220249 5.926872 2.155285 7.498862 7.253022 3.399729 7.929014 3.870948 3.833412 2.228762 3.818135 2.534861 3.068953 5.210459 5.091090 1.752257 0.000000 4.912513 4.867090 3.831358 2.333095 4.686666 5.875468 6.318135 2.693431 3.894063 2.978223 5.346842 3.592550 2.138012 5.925382 3.369991 1.081950 7.424362 3.858164 2.137836 5.042074 3.368075 6.682207 3.967320 3.775622 2.620038 5.692132 6.009145 4.238836 3.281641 5.897843 5.577390 0.000000 7.674313 11.297725 4.980171 5.642167 5.970756 5.861817 5.452509 5.999119 4.239017 4.755793 2.812949 6.673891 7.216411 2.181893 7.914252 7.944721 1.095592 9.129734 9.155494 5.728308 9.673598 5.525267 4.896017 4.177289 5.500402 2.602304 3.143545 7.245340 7.462718 3.077041 2.522214 7.710851 0.000000 7.593879 11.714988 5.005607 5.703254 5.183521 4.833334 4.224454 5.933411 4.744827 5.232462 3.494670 6.196356 7.339542 2.178284 8.027533 8.205657 1.094362 9.355907 9.510019 4.845197 10.007754 4.209515 5.613705 4.678699 6.184899 3.787312 3.773649 6.713008 6.990100 2.498413 2.494341 7.979795 1.768798 0.000000 6.812193 11.085189 4.564174 5.844034 5.542334 5.075389 5.221802 5.783700 4.236459 5.188143 2.801888 6.273842 6.987588 2.179080 7.427506 7.973281 1.095418 8.682780 9.159351 5.612707 9.456204 4.855592 4.854516 4.916611 6.041152 3.127346 2.584108 6.602932 7.217941 2.521597 3.074050 7.949194 1.768570 1.768011 0.000000 2.790944 2.861013 5.061120 5.842459 6.605609 7.024097 8.757087 4.747733 5.717839 6.225309 6.978252 5.280430 3.419619 7.943204 2.153499 3.857844 9.244226 1.081635 3.403105 7.754586 2.153601 8.303231 5.178232 7.308618 6.075782 7.593596 6.830517 4.777014 5.528197 7.577830 8.283567 4.939785 9.767746 9.977819 9.173811 0.000000 5.627447 2.878300 5.679204 4.727549 6.824285 7.903582 8.659622 4.689073 5.740859 5.132630 7.246668 5.508718 3.420658 8.097991 3.865023 2.154220 9.567259 3.403940 1.082367 7.372925 2.154179 8.879047 5.394595 6.014980 4.476781 7.508067 7.710820 5.797596 5.145110 8.069192 7.885200 2.470018 9.809634 10.232669 9.961656 4.298645 0.000000 6.217563 8.972689 4.023728 2.803615 2.131338 3.236145 2.154257 3.395266 4.525180 3.811334 5.016468 2.851030 4.697599 4.265862 5.839048 5.093373 5.476419 7.044328 6.430136 1.077950 7.278005 3.159886 5.503989 3.638668 4.652647 5.660508 5.812184 3.825531 2.752247 3.873425 3.605964 4.570612 6.066900 5.380058 6.229040 7.936237 6.950477 0.000000 6.420562 11.078581 4.904191 5.628408 3.136312 2.101520 2.155239 5.293268 5.758433 6.169920 5.421908 4.478348 6.687537 4.241214 7.164594 7.763311 4.631247 8.530066 9.044350 3.144576 9.364335 1.079358 6.711547 6.069995 7.248362 6.345684 5.569928 4.615755 5.155739 3.286382 4.440472 7.719415 5.666470 4.154234 4.803001 9.041262 9.889049 4.173595 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4649772 0.1342605 0.1279901 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= 613 612 613 613 613 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 2152.9315872890 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 -0.0471386440 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 2157.5600877902 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 -0.0476405176 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 2157.6736749772 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 -0.0476508487 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 2157.2986844780 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 -0.0475996879 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 2158.0588223260 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 -0.0476211822 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 2158.3728803617 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 -0.0476242399 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 2158.4599924925 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 -0.0476379535 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 2158.5040452459 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 -0.0476516182 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 2158.4990866533 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 -0.0476558219 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 2158.5230294157 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 -0.0476601429 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 2158.7137518145 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 -0.0476869815 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 2159.0780366512 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 -0.0477301943 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 2195.0534747632 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 -0.0520181824 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 2165.9038107600 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 -0.0485980149 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 2159.1294412537 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 -0.0477362919 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 2160.2841177464 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 -0.0478401081 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 2146.2797346772 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 -0.0469550033 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 2151.5858982881 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 -0.0471577193 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 2169.5874418829 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 -0.0476254426 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 2156.0493315820 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 -0.0474243018 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 2158.4244751396 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 -0.0473776625 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 2159.1289483430 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 -0.0477360970 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 2163.2273665812 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 -0.0482317269 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 2160.2112323213 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 -0.0478639047 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 2159.3794108522 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 -0.0477656138 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 2159.7056807075 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 -0.0478012105 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 2159.5486007723 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 -0.0477776527 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 2159.4728262329 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 -0.0478104236 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 2159.6270358786 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 -0.0478020230 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 2159.6665162627 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 -0.0477934190 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 2160.1490656420 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 -0.0478420694 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 2161.3454855510 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 -0.0479712200 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 2160.7171671561 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 -0.0479156143 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 2160.8846354455 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 -0.0479619784 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 2159.8847807129 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 -0.0479175745 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 2160.4822036861 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 -0.0479264348 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 2160.1438310156 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 -0.0478775499 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 2164.5428883133 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 -0.0484583259 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 2161.4105283145 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 -0.0480596986 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 2160.8240487428 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 -0.0479753499 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 2161.0313383352 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 -0.0480381376 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 2161.9405976274 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 -0.0481410523 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 2161.0739155544 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 -0.0480242565 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 2161.3815736743 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 -0.0480855463 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 2161.2642523889 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 -0.0480879079 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 2161.1553066892 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 -0.0480528693 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 2161.3131832544 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 -0.0481077765 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 2161.4731645580 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 -0.0481374261 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 2162.3657768906 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 -0.0487878276 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 2163.7378584054 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 -0.0485007813 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 2162.8826629786 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 -0.0485705576 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 2163.4278189231 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 -0.0485194792 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 2163.6163972774 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 -0.0485075623 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 2163.6381115555 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 -0.0485359148 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 2162.6333992662 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 -0.0483679348 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 2163.8290586955 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 -0.0485971025 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 2163.4582062138 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 -0.0485323962 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 2163.1230755383 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 -0.0484595190 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 2162.8531164691 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 -0.0484077674 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 2163.2605187123 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 -0.0484779372 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 2163.0644340989 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 -0.0484375458 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 2163.1304155412 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 -0.0483697056 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 2162.9722231702 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 -0.0484007291 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 2153.4084387984 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 -0.0466786381 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 2167.7678540411 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 -0.0490754628 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 2163.3176020029 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 -0.0484856494 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 2163.5817213269 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 -0.0485323923 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 2163.4002622880 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 -0.0485123182 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 2163.5204395409 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 -0.0485343426 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 2163.3679157259 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 -0.0484905990 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 2163.4059178237 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 -0.0485219790 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 2163.3984226916 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 -0.0484921995 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 2163.4601075037 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 -0.0485222295 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 2163.4657637967 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 -0.0485213526 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 2163.4267259588 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 -0.0485045844 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 2163.4557815625 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 -0.0485195247 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= 2.44D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.26D-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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73503615615 -1816.95024195150 -0.215205795352 -1817.24043259921 -0.290190647703 -1817.25478372168 -0.014351122478 -1817.26642737861 -0.011643656922 -1817.26684716261 -0.000419784008 -1817.26689109801 -0.000043935392 -1817.26689407254 -0.000002974539 -1817.26689437108 -0.000000298537 -1817.26689439976 -0.000000028677 -1817.26689440294 -0.000000003186 -1817.26689440341 -0.000000000464 -1817.26689440338 0.000000000030 -1817.26689440348 -0.000000000104 -1817.26689440341 0.000000000073 -1817.26689440 15 1.812046975266e+03 -8.630486596104e+03 2.824272948475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. 1.09089029e+00 7.84128923e-01 -1.44624920e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.005938285 -0.004343147 -0.014234392 0.015691786 -0.001820445 -0.000270377 -0.007654665 -0.004234837 -0.012602190 -0.000564746 0.012174507 0.009681419 0.010667025 0.002842975 0.005721323 0.001450387 -0.008419568 -0.017524352 -0.014083795 0.004179878 0.005545854 0.010267753 0.008090082 -0.005046789 -0.001615367 -0.010581453 0.007881981 -0.005654090 -0.007691755 0.008981709 0.000202904 -0.002856878 -0.000116089 0.007193613 0.003659472 -0.003275932 0.000866436 0.000234394 0.000687428 -0.001189579 0.002262006 -0.000222495 0.003523024 0.001842801 0.005255407 -0.001011723 0.002014687 0.004439276 -0.002972871 -0.001343987 -0.000604724 0.002951752 -0.002104404 -0.003857431 0.001580558 0.001708112 0.004812899 0.007242302 0.006939144 0.013915404 -0.008221975 0.000801640 -0.000094679 -0.016089713 -0.002272999 -0.008747650 0.001077621 0.001574019 -0.000977422 0.000017099 0.000891330 -0.001300185 0.001751891 0.000416229 0.000212066 -0.000259496 -0.000267346 0.001596755 0.000802013 -0.000228658 -0.001575377 -0.000402449 -0.001768790 -0.000152076 -0.000075597 -0.000654863 0.002032002 0.001137060 0.000515835 -0.001006825 0.000353959 0.000949652 0.000975936 -0.002042546 -0.000064493 0.000125233 -0.000089529 -0.000968790 0.002233917 -0.001905732 0.001273227 -0.000691425 0.000910115 -0.001571136 -0.001570308 0.000315469 -0.000192848 -0.000378366 0.001075356 0.000006417 0.000557476 0.001072997 -0.000691666 -0.000087081 -0.000378962 -0.000298345 -0.000319921 0.017524352 0.005306779 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27163386314 -1817.27168093482 -0.000047071686 -1817.27168124669 -0.000000311871 -1817.27168131844 -0.000000071743 -1817.27168134019 -0.000000021753 -1817.27168134269 -0.000000002500 -1817.27168134292 -0.000000000229 -1817.27168134291 0.000000000009 -1817.27168134289 0.000000000016 -1817.27168134 9 1.811340931698e+03 -8.603016241753e+03 2.811001326797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT698508.300S Sat Sep 18 22:51:42 2021 1.22124494e+00 1.38434192e+00 -1.25679929e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2716813 6.189E-9 1.672E-6 -13.3187631,6.0004401,7.318323,9.0841966,-0.7369727,-0.9358661 C01 [X(C15H17Cl2N3O2)] 1.1722564 -0.4995636 1.8340222 0.000000491 0.000001056 0.000001617 -0.000000962 0.000004480 -0.000001227 0.000000594 -0.000001763 0.000001672 0.000000014 -0.000000233 0.000000994 -0.000001744 -0.000001059 0.000000584 -0.000001612 -0.000001986 0.000000357 -0.000000119 -0.000002589 -0.000000777 -0.000000708 0.000002952 -0.000003624 0.000001140 0.000000304 -0.000001111 -0.000000146 0.000001675 0.000000933 0.000001118 -0.000000851 0.000001327 -0.000000857 -0.000000157 -0.000001088 0.000000504 0.000002363 0.000002507 0.000001521 -0.000001722 0.000001524 -0.000000470 -0.000000108 -0.000003630 -0.000000780 0.000001651 -0.000001834 0.000001063 -0.000003098 0.000001197 -0.000001638 0.000003185 -0.000000070 -0.000000631 0.000002803 -0.000001292 -0.000001364 -0.000001476 -0.000000136 0.000001340 0.000003889 -0.000000396 -0.000002463 -0.000002948 -0.000001591 0.000001407 0.000000269 0.000000672 0.000000751 0.000000171 0.000000223 0.000001245 0.000001304 -0.000000305 0.000002384 -0.000000307 0.000001385 0.000001825 -0.000000755 0.000001294 -0.000002032 0.000000068 -0.000001123 -0.000002298 0.000000148 -0.000000683 0.000000693 -0.000001759 0.000000399 0.000000569 -0.000001596 0.000000570 -0.000000480 0.000002213 -0.000000843 0.000002073 -0.000002527 0.000001646 0.000001029 -0.000003248 0.000001477 0.000001709 -0.000002788 0.000001669 0.000000209 0.000002535 -0.000000704 -0.000000292 0.000004140 -0.000001338 -0.000001439 -0.000000853 -0.000000320 -0.000001645 -0.000003380 0.000000044 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-DEPAZ06 PAULAPLA Optimization propiconazole_RS CONF218 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_RS CONF218 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_RS/octanol/CONF218/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 1.7649 1.7614 1.4056 1.4466 1.4185 1.44 1.3604 1.4517 1.3456 1.3211 1.3253 1.3621 1.536 1.541 1.5465 1.523 1.0949 1.0897 1.0933 1.5316 1.0971 1.096 1.0868 1.0902 1.4015 1.3984 1.5298 1.0924 1.095 1.393 1.3905 1.0819 1.0956 1.0944 1.0954 1.3887 1.0816 1.3885 1.0824 1.0779 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 107.7576 107.2391 121.4401 109.5367 128.9798 102.7703 102.9418 105.2553 110.5077 112.2475 107.5679 110.8905 110.1749 103.2894 109.3636 108.3349 116.1711 109.6245 109.6672 104.6776 107.5368 110.072 113.5761 111.3469 109.443 115.0263 107.2556 108.0221 110.2568 109.4541 106.4539 112.495 107.5347 109.2124 110.6157 108.0164 108.9121 123.736 119.0846 117.1718 112.1953 108.9883 110.13 109.6264 109.2713 106.4642 122.1981 115.9324 121.866 122.312 118.5219 119.1656 111.3413 111.127 111.1269 107.7411 107.6454 107.6838 118.7205 120.4529 120.8265 118.4792 120.6778 120.843 110.1683 122.7632 127.0685 118.9101 119.6477 121.4419 114.5818 121.8776 123.5405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -34.5511 -150.4027 86.1725 21.9528 146.242 -94.2675 33.1164 150.9717 -88.4941 -18.8007 -139.8905 100.9571 178.1293 0.3215 -100.691 21.3489 139.3875 76.6511 -161.3091 -43.2704 -0.3372 179.6838 -177.9311 2.0899 -0.2103 179.7077 0.193 -179.8291 0.0174 -179.8991 50.9189 -69.3586 171.5307 -63.4801 176.2424 57.1317 175.5354 55.2579 -63.8528 49.1335 -131.9033 166.5472 -14.4896 -74.4776 104.4855 -1.7273 115.2832 -120.6271 -121.4415 -4.4311 119.6587 113.574 -129.4155 -5.3258 -55.9343 -178.9677 66.6418 60.4376 -62.5958 -176.9864 -174.5998 62.3668 -52.0237 -179.3585 59.0383 -57.4075 -57.9421 -179.5453 64.0088 58.8371 -62.7661 -179.2119 0.6656 179.955 -178.3159 0.9736 -179.9984 0.2827 -0.9676 179.3135 60.4921 -179.3953 -59.499 -178.2706 -58.1581 61.7382 -61.9472 58.1654 178.0616 179.0244 -0.8773 -0.307 179.7913 0.2903 -179.6487 -179.9926 0.0684 179.791 -0.4192 -0.3077 179.4821 -179.7834 0.4283 0.1554 -179.6328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00152 0.00272 0.00336 0.00437 0.00755 0.00792 0.01008 0.01260 0.01552 0.01736 0.01816 0.02103 0.02375 0.02432 0.02542 0.02743 0.03011 0.03515 0.03627 0.03717 0.03732 0.03758 0.03865 0.03952 0.04252 0.04535 0.04547 0.04578 0.05060 0.05171 0.05204 0.05820 0.06042 0.06910 0.07189 0.07316 0.07642 0.08521 0.09143 0.09423 0.09670 0.10339 0.10809 0.10834 0.11391 0.11657 0.11842 0.12051 0.12054 0.12136 0.12342 0.13746 0.15092 0.15433 0.15524 0.15763 0.15874 0.17572 0.18208 0.18848 0.19227 0.19997 0.20670 0.21276 0.22443 0.23161 0.23577 0.23790 0.24221 0.24860 0.25319 0.25483 0.26022 0.27627 0.28578 0.29157 0.29935 0.30712 0.31747 0.31938 0.32319 0.32600 0.32806 0.32894 0.33049 0.33189 0.33629 0.33978 0.34142 0.34411 0.34736 0.35160 0.35258 0.35896 0.36241 0.36373 0.36545 0.36934 0.37389 0.37715 0.39076 0.40506 0.42627 0.44574 0.45184 0.46365 0.49957 0.50116 0.51502 0.55904 Angle between quadratic step and forces= 76.76 degrees. 1 2 0.00003886 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 3.33519 3.32861 2.65621 2.73361 2.68050 2.72112 2.57077 2.74325 2.54285 2.49650 2.50454 2.57403 2.90271 2.91215 2.92246 2.87797 2.06909 2.05915 2.06603 2.89437 2.07331 2.07107 2.05383 2.06016 2.64840 2.64263 2.89098 2.06430 2.06929 2.63233 2.62761 2.04459 2.07037 2.06804 2.07004 2.62433 2.04399 2.62390 2.04538 2.03703 2.03969 1.88072 1.87167 2.11953 1.91178 2.25112 1.79368 1.79667 1.83705 1.92872 1.95909 1.87741 1.93540 1.92291 1.80274 1.90875 1.89080 2.02757 1.91331 1.91405 1.82697 1.87687 1.92112 1.98228 1.94337 1.91014 2.00759 1.87196 1.88534 1.92434 1.91033 1.85797 1.96341 1.87683 1.90612 1.93061 1.88524 1.90088 2.15960 2.07842 2.04503 1.95818 1.90220 1.92213 1.91334 1.90714 1.85815 2.13276 2.02340 2.12696 2.13475 2.06860 2.07983 1.94327 1.93953 1.93953 1.88044 1.87877 1.87944 2.07206 2.10230 2.10882 2.06785 2.10623 2.10911 1.92280 2.14262 2.21776 2.07537 2.08825 2.11956 1.99983 2.12717 2.15619 -0.60303 -2.62502 1.50399 0.38315 2.55240 -1.64528 0.57799 2.63495 -1.54451 -0.32813 -2.44155 1.76203 3.10894 0.00561 -1.75739 0.37261 2.43277 1.33781 -2.81537 -0.75521 -0.00589 3.13607 -3.10548 0.03648 -0.00367 3.13649 0.00337 -3.13861 0.00030 -3.13983 0.88870 -1.21054 2.99378 -1.10794 3.07601 0.99714 3.06367 0.96443 -1.11444 0.85754 -2.30215 2.90680 -0.25289 -1.29988 1.82362 -0.03015 2.01207 -2.10534 -2.11955 -0.07734 2.08844 1.98224 -2.25873 -0.09295 -0.97624 -3.12358 1.16312 1.05483 -1.09250 -3.08899 -3.04734 1.08851 -0.90799 -3.13040 1.03041 -1.00195 -1.01128 -3.13366 1.11716 1.02690 -1.09547 -3.12784 0.01162 3.14081 -3.11220 0.01699 -3.14156 0.00493 -0.01689 3.12961 1.05579 -3.13104 -1.03845 -3.11141 -1.01505 1.07753 -1.08118 1.01518 3.10776 3.12457 -0.01531 -0.00536 3.13795 0.00507 -3.13546 -3.14146 0.00119 3.13795 -0.00732 -0.00537 3.13255 -3.13781 0.00748 0.00271 -3.13518 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -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 -0.00001 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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 3.33518 3.32860 2.65622 2.73360 2.68051 2.72111 2.57077 2.74325 2.54285 2.49650 2.50454 2.57403 2.90270 2.91215 2.92246 2.87797 2.06909 2.05915 2.06603 2.89436 2.07331 2.07107 2.05383 2.06016 2.64841 2.64262 2.89098 2.06431 2.06929 2.63232 2.62761 2.04459 2.07037 2.06804 2.07004 2.62433 2.04400 2.62390 2.04538 2.03703 2.03969 1.88073 1.87168 2.11953 1.91178 2.25112 1.79368 1.79668 1.83705 1.92873 1.95908 1.87741 1.93540 1.92292 1.80274 1.90876 1.89080 2.02757 1.91331 1.91405 1.82697 1.87687 1.92112 1.98228 1.94336 1.91014 2.00759 1.87196 1.88534 1.92435 1.91033 1.85797 1.96341 1.87683 1.90611 1.93062 1.88524 1.90088 2.15959 2.07842 2.04504 1.95818 1.90220 1.92213 1.91334 1.90714 1.85815 2.13276 2.02341 2.12696 2.13475 2.06860 2.07983 1.94327 1.93953 1.93953 1.88044 1.87877 1.87944 2.07207 2.10230 2.10882 2.06785 2.10623 2.10911 1.92280 2.14262 2.21777 2.07537 2.08825 2.11956 1.99983 2.12717 2.15619 -0.60301 -2.62500 1.50400 0.38312 2.55238 -1.64531 0.57799 2.63496 -1.54450 -0.32815 -2.44157 1.76201 3.10896 0.00561 -1.75742 0.37259 2.43275 1.33781 -2.81537 -0.75521 -0.00589 3.13607 -3.10551 0.03645 -0.00367 3.13649 0.00337 -3.13861 0.00030 -3.13983 0.88870 -1.21054 2.99376 -1.10794 3.07600 0.99712 3.06367 0.96443 -1.11445 0.85756 -2.30212 2.90681 -0.25287 -1.29987 1.82364 -0.03012 2.01210 -2.10531 -2.11953 -0.07731 2.08847 1.98227 -2.25869 -0.09292 -0.97626 -3.12360 1.16309 1.05482 -1.09252 -3.08902 -3.04736 1.08848 -0.90801 -3.13046 1.03035 -1.00201 -1.01134 -3.13372 1.11710 1.02684 -1.09553 -3.12790 0.01162 3.14081 -3.11221 0.01698 -3.14157 0.00493 -0.01688 3.12961 1.05576 -3.13107 -1.03849 -3.11144 -1.01508 1.07750 -1.08121 1.01514 3.10773 3.12457 -0.01531 -0.00535 3.13795 0.00507 -3.13547 -3.14146 0.00119 3.13794 -0.00732 -0.00537 3.13256 -3.13781 0.00747 0.00272 -3.13518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000219 0.000039 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.708728e-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 1.7649 1.7614 1.4056 1.4466 1.4185 1.44 1.3604 1.4517 1.3456 1.3211 1.3253 1.3621 1.536 1.541 1.5465 1.523 1.0949 1.0897 1.0933 1.5316 1.0971 1.096 1.0868 1.0902 1.4015 1.3984 1.5298 1.0924 1.095 1.393 1.3905 1.0819 1.0956 1.0944 1.0954 1.3887 1.0816 1.3885 1.0824 1.0779 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 107.7576 107.2391 121.4401 109.5367 128.9798 102.7703 102.9418 105.2553 110.5077 112.2475 107.5679 110.8905 110.1749 103.2894 109.3636 108.3349 116.1711 109.6245 109.6672 104.6776 107.5368 110.072 113.5761 111.3469 109.443 115.0263 107.2556 108.0221 110.2568 109.4541 106.4539 112.495 107.5347 109.2124 110.6157 108.0164 108.9121 123.736 119.0846 117.1718 112.1953 108.9883 110.13 109.6264 109.2713 106.4642 122.1981 115.9324 121.866 122.312 118.5219 119.1656 111.3413 111.127 111.1269 107.7411 107.6454 107.6838 118.7205 120.4529 120.8265 118.4792 120.6778 120.843 110.1683 122.7632 127.0685 118.9101 119.6477 121.4419 114.5818 121.8776 123.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.5511 -150.4027 86.1725 21.9528 146.242 -94.2675 33.1164 150.9717 -88.4941 -18.8007 -139.8905 100.9571 178.1293 0.3215 -100.691 21.3489 139.3875 76.6511 -161.3091 -43.2704 -0.3372 179.6838 -177.9311 2.0899 -0.2103 179.7077 0.193 -179.8291 0.0174 -179.8991 50.9189 -69.3586 171.5307 -63.4801 176.2424 57.1317 175.5354 55.2579 -63.8528 49.1335 -131.9033 166.5472 -14.4896 -74.4776 104.4855 -1.7273 115.2832 -120.6271 -121.4415 -4.4311 119.6587 113.574 -129.4155 -5.3258 -55.9343 -178.9677 66.6418 60.4376 -62.5958 -176.9864 -174.5998 62.3668 -52.0237 -179.3585 59.0383 -57.4075 -57.9421 -179.5453 64.0088 58.8371 -62.7661 -179.2119 0.6656 179.955 -178.3159 0.9736 -179.9984 0.2827 -0.9676 179.3135 60.4921 -179.3953 -59.499 -178.2706 -58.1581 61.7382 -61.9472 58.1654 178.0616 179.0244 -0.8773 -0.307 179.7913 0.2903 -179.6487 -179.9926 0.0684 179.791 -0.4192 -0.3077 179.4821 -179.7834 0.4283 0.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2163.4557815625 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 -0.0485195247 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.385302 0.000000 3.042332 6.783659 0.000000 4.590192 6.704244 2.244320 0.000000 4.463972 8.227163 2.825287 2.890720 0.000000 4.530039 8.999475 3.243294 4.022807 1.360393 0.000000 6.489364 10.320200 4.394124 4.227076 2.190204 2.257831 0.000000 3.204803 6.101843 1.405607 1.418460 2.484560 3.395449 4.359712 0.000000 4.129933 7.077195 1.446562 2.365082 3.904966 4.401756 5.056016 2.304028 0.000000 5.022880 7.046802 2.347910 1.439954 3.914110 4.801002 4.926117 2.301333 1.546497 0.000000 5.084212 8.517223 2.423393 3.530869 4.429476 4.588481 5.012689 3.566500 1.522957 2.605500 0.000000 3.483395 6.795858 2.418256 2.384692 1.451663 2.453196 3.605885 1.536046 3.619722 3.590052 4.589214 0.000000 2.777589 4.561720 2.447602 2.438394 3.826139 4.678874 5.837859 1.541044 3.094520 3.097547 4.554666 2.523297 0.000000 5.761403 9.557098 2.948213 3.734224 3.862044 3.874586 3.824250 3.913869 2.576596 3.176675 1.531632 4.497856 5.238874 0.000000 1.764907 4.012853 3.032826 3.755050 4.572479 5.127609 6.688184 2.595735 3.828577 4.256909 5.162938 3.264248 1.401475 5.970281 0.000000 4.046740 4.015255 3.590076 2.747378 4.747880 5.796210 6.618263 2.534857 3.848147 3.350354 5.365639 3.466903 1.398417 6.086154 2.389492 0.000000 6.967803 10.955661 4.367318 5.245757 5.130596 4.874593 4.625087 5.424621 3.924717 4.583150 2.540989 5.925478 6.722626 1.529839 7.359086 7.586759 0.000000 2.684301 2.719616 4.364820 4.866700 5.894610 6.477259 8.031128 3.876910 4.967280 5.294401 6.333217 4.522775 2.442491 7.265973 1.392967 2.776220 8.639329 0.000000 4.545316 2.729511 4.774229 4.128257 6.032862 7.024776 7.970971 3.836198 4.982625 4.586895 6.501346 4.673072 2.442893 7.361908 2.782661 1.390472 8.835660 2.422447 0.000000 5.734419 9.122561 3.645246 3.082385 1.345618 2.210357 1.325347 3.278824 4.360220 4.021196 4.696833 2.524985 4.698443 3.829307 5.662061 5.371814 4.982747 6.956399 6.718020 0.000000 3.986080 1.761423 5.064839 4.993941 6.500708 7.296858 8.578410 4.340478 5.434952 5.408879 6.903034 5.085740 2.800336 7.859134 2.393346 2.388017 9.286873 1.388735 1.388510 7.392718 0.000000 5.806235 10.188388 4.125770 4.622069 2.095345 1.321092 1.362120 4.339529 5.020449 5.281809 4.905889 3.491418 5.756991 3.813661 6.347361 6.767642 4.536287 7.712943 8.065922 2.102509 8.460922 0.000000 3.975105 6.463694 2.070712 3.057327 4.794937 5.264116 6.113791 2.829527 1.094913 2.174367 2.154217 4.269311 3.078030 3.505245 3.562954 3.737186 4.693121 4.494434 4.636237 5.370867 4.940636 6.000054 0.000000 5.973498 8.084370 3.088505 2.050948 4.168228 5.020880 4.676629 3.139776 2.219687 1.089657 2.680958 4.182482 4.125387 2.873653 5.311607 4.317368 4.132653 6.376590 5.563378 3.935998 6.461803 5.229085 2.981897 0.000000 5.363918 6.503549 3.108735 2.085511 4.848996 5.795856 5.964503 2.901092 2.194966 1.093294 3.335705 4.299654 3.180777 4.146643 4.316793 3.042038 5.468377 5.113439 4.079498 4.985975 4.993635 6.343949 2.314198 1.782063 0.000000 5.961102 8.888089 3.352528 4.062117 5.372235 5.622323 5.802515 4.348409 2.124720 2.844110 1.097149 5.497230 5.201399 2.171004 5.867550 5.807243 2.777650 6.923730 6.871598 5.487095 7.352085 5.843845 2.464437 2.715515 3.325585 0.000000 4.816364 8.630385 2.702624 4.329972 4.876425 4.783213 5.563081 4.043987 2.133852 3.517688 1.095963 4.995110 4.884152 2.159899 5.204499 5.849289 2.771796 6.337343 6.883506 5.345248 7.075477 5.196240 2.408748 3.746214 4.161976 1.756712 0.000000 2.803055 6.622581 2.763597 3.334154 2.058938 2.524710 4.213709 2.171696 4.143541 4.412748 5.074823 1.086839 2.730116 5.071841 2.978940 3.855583 6.421592 4.196768 4.867023 3.333999 4.986674 3.769972 4.641523 5.097565 5.070056 6.055660 5.265357 0.000000 4.196361 6.656517 3.332332 2.584206 2.082646 3.251388 3.984298 2.140984 4.358754 3.981537 5.435012 1.090192 2.761902 5.323260 3.636523 3.308031 6.773064 4.699246 4.446449 2.764919 5.018157 4.127574 4.966960 4.532797 4.544237 6.252280 5.946680 1.771386 0.000000 5.186095 9.388964 2.609373 3.668101 3.047547 2.840268 3.128811 3.554732 2.812873 3.507512 2.151275 3.824829 4.958013 1.092383 5.591359 5.962514 2.157858 6.950049 7.255167 3.207121 7.661761 2.851252 3.777152 3.409450 4.554185 3.064589 2.495948 4.282115 4.729185 0.000000 6.268479 9.639908 3.279088 3.340970 3.762611 4.070339 3.491815 3.893463 2.819470 2.838079 2.167803 4.444873 5.274831 1.095021 6.220249 5.926872 2.155285 7.498862 7.253022 3.399729 7.929014 3.870948 3.833412 2.228762 3.818135 2.534861 3.068953 5.210459 5.091090 1.752257 0.000000 4.912513 4.867090 3.831358 2.333095 4.686666 5.875468 6.318135 2.693431 3.894063 2.978223 5.346842 3.592550 2.138012 5.925382 3.369991 1.081950 7.424362 3.858164 2.137836 5.042074 3.368075 6.682207 3.967320 3.775622 2.620038 5.692132 6.009145 4.238836 3.281641 5.897843 5.577390 0.000000 7.674313 11.297725 4.980171 5.642167 5.970756 5.861817 5.452509 5.999119 4.239017 4.755793 2.812949 6.673891 7.216411 2.181893 7.914252 7.944721 1.095592 9.129734 9.155494 5.728308 9.673598 5.525267 4.896017 4.177289 5.500402 2.602304 3.143545 7.245340 7.462718 3.077041 2.522214 7.710851 0.000000 7.593879 11.714988 5.005607 5.703254 5.183521 4.833334 4.224454 5.933411 4.744827 5.232462 3.494670 6.196356 7.339542 2.178284 8.027533 8.205657 1.094362 9.355907 9.510019 4.845197 10.007754 4.209515 5.613705 4.678699 6.184899 3.787312 3.773649 6.713008 6.990100 2.498413 2.494341 7.979795 1.768798 0.000000 6.812193 11.085189 4.564174 5.844034 5.542334 5.075389 5.221802 5.783700 4.236459 5.188143 2.801888 6.273842 6.987588 2.179080 7.427506 7.973281 1.095418 8.682780 9.159351 5.612707 9.456204 4.855592 4.854516 4.916611 6.041152 3.127346 2.584108 6.602932 7.217941 2.521597 3.074050 7.949194 1.768570 1.768011 0.000000 2.790944 2.861013 5.061120 5.842459 6.605609 7.024097 8.757087 4.747733 5.717839 6.225309 6.978252 5.280430 3.419619 7.943204 2.153499 3.857844 9.244226 1.081635 3.403105 7.754586 2.153601 8.303231 5.178232 7.308618 6.075782 7.593596 6.830517 4.777014 5.528197 7.577830 8.283567 4.939785 9.767746 9.977819 9.173811 0.000000 5.627447 2.878300 5.679204 4.727549 6.824285 7.903582 8.659622 4.689073 5.740859 5.132630 7.246668 5.508718 3.420658 8.097991 3.865023 2.154220 9.567259 3.403940 1.082367 7.372925 2.154179 8.879047 5.394595 6.014980 4.476781 7.508067 7.710820 5.797596 5.145110 8.069192 7.885200 2.470018 9.809634 10.232669 9.961656 4.298645 0.000000 6.217563 8.972689 4.023728 2.803615 2.131338 3.236145 2.154257 3.395266 4.525180 3.811334 5.016468 2.851030 4.697599 4.265862 5.839048 5.093373 5.476419 7.044328 6.430136 1.077950 7.278005 3.159886 5.503989 3.638668 4.652647 5.660508 5.812184 3.825531 2.752247 3.873425 3.605964 4.570612 6.066900 5.380058 6.229040 7.936237 6.950477 0.000000 6.420562 11.078581 4.904191 5.628408 3.136312 2.101520 2.155239 5.293268 5.758433 6.169920 5.421908 4.478348 6.687537 4.241214 7.164594 7.763311 4.631247 8.530066 9.044350 3.144576 9.364335 1.079358 6.711547 6.069995 7.248362 6.345684 5.569928 4.615755 5.155739 3.286382 4.440472 7.719415 5.666470 4.154234 4.803001 9.041262 9.889049 4.173595 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4649772 0.1342605 0.1279901 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= 2.44D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.26D-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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27168134291 -1817.27168134 1 1.811340930093e+03 -8.603016238580e+03 2.811001325231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 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= 2.55D+02 6.21D+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= 4.55D+01 8.04D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.66D-01 4.90D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.84D-03 2.87D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 5.76D-06 2.35D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.33D-08 1.23D-05. 45 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.08D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.38D-14 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.767 9.704 225.592 -9.548 -20.885 294.553 388.310 11.843 247.970 -7.388 -28.810 353.224 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101415.600S Sun Sep 19 00:03:03 2021 1.22124405e+00 1.38434206e+00 -1.25679892e+00 3.69767104e+02 9.70395709e+00 2.25591734e+02 -9.54844216e+00 -2.08848689e+01 2.94553069e+02 -8.1460 -0.0011 -0.0008 -0.0004 3.4698 9.0384 20.0883 33.3207 44.4446 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 19.8386 33.2564 44.2093 50.3427 60.2050 65.3328 82.6332 92.3524 126.8685 150.1327 166.0756 172.3332 193.1765 203.4784 247.6293 258.8850 272.9553 288.1791 314.3143 327.6479 355.1467 386.3136 399.1936 406.0817 463.8889 505.6204 530.3404 573.6478 613.2105 643.2040 670.2631 678.2185 690.0996 702.2469 716.4454 746.4356 756.3668 793.1873 816.9681 840.2506 850.2959 860.9587 878.1659 887.1905 896.3811 899.5532 913.6412 949.9366 984.5452 991.3966 991.9306 1022.8999 1026.6516 1030.9745 1041.3275 1068.9166 1076.0276 1095.1599 1117.0723 1140.1488 1143.2161 1159.6688 1168.7043 1205.9223 1210.2916 1219.5796 1229.8269 1235.7618 1268.2731 1288.4621 1291.3277 1307.5287 1319.5269 1326.2047 1337.8723 1358.7154 1373.8626 1391.3077 1393.8054 1404.3179 1406.6275 1408.6392 1417.4830 1458.9663 1467.0486 1480.8816 1482.5862 1487.6774 1492.3008 1500.2196 1512.5694 1533.0018 1591.5228 1618.3809 3009.1946 3012.6917 3029.9208 3031.6667 3048.2796 3051.7132 3061.4498 3076.7837 3089.9494 3100.0424 3114.0527 3165.4955 3199.8885 3211.4508 3212.5420 3248.9109 3269.7541 4.4364 7.7282 6.8460 3.6376 5.7271 2.3336 3.7250 3.6655 5.1607 6.3376 4.8583 6.3534 2.9428 13.6716 4.5458 1.1816 6.7917 4.9365 4.6980 3.2491 5.4883 3.1294 3.4825 4.9364 3.6355 7.4399 5.6836 4.4841 3.6050 4.1542 4.7800 4.7320 3.6272 4.5029 5.7316 4.6799 1.1593 6.2484 6.0717 1.9738 1.9861 1.6200 1.4704 1.4489 1.9154 1.4779 1.9618 6.9874 2.2792 2.6505 2.0423 4.8625 4.5283 1.8465 3.0212 2.9394 4.2011 2.2876 2.9050 2.1785 2.0030 1.9026 1.4994 3.9988 2.4257 1.9199 2.0942 1.2142 1.2563 1.5424 2.4758 6.5400 1.3298 1.2128 2.3086 1.2612 1.4406 1.6609 2.1733 1.5346 2.5732 1.3178 1.4117 1.3998 1.0795 2.1622 1.0569 1.0397 2.4022 1.0921 1.0898 3.7634 7.5498 6.3243 1.0404 1.0580 1.0702 1.0819 1.0952 1.0666 1.0997 1.1011 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-0.000001592 0.000000574 -0.000000479 0.000002211 -0.000000846 0.000002074 -0.000002525 0.000001643 0.000001033 -0.000003251 0.000001478 0.000001710 -0.000002785 0.000001672 0.000000213 0.000002534 -0.000000707 -0.000000292 0.000004139 -0.000001340 -0.000001430 -0.000000848 -0.000000306 -0.000001632 -0.000003378 0.000000052 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 19-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_RS/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_RS CONF218 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 2163.4557815625 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 -0.0485195247 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.385302 0.000000 3.042332 6.783659 0.000000 4.590192 6.704244 2.244320 0.000000 4.463972 8.227163 2.825287 2.890720 0.000000 4.530039 8.999475 3.243294 4.022807 1.360393 0.000000 6.489364 10.320200 4.394124 4.227076 2.190204 2.257831 0.000000 3.204803 6.101843 1.405607 1.418460 2.484560 3.395449 4.359712 0.000000 4.129933 7.077195 1.446562 2.365082 3.904966 4.401756 5.056016 2.304028 0.000000 5.022880 7.046802 2.347910 1.439954 3.914110 4.801002 4.926117 2.301333 1.546497 0.000000 5.084212 8.517223 2.423393 3.530869 4.429476 4.588481 5.012689 3.566500 1.522957 2.605500 0.000000 3.483395 6.795858 2.418256 2.384692 1.451663 2.453196 3.605885 1.536046 3.619722 3.590052 4.589214 0.000000 2.777589 4.561720 2.447602 2.438394 3.826139 4.678874 5.837859 1.541044 3.094520 3.097547 4.554666 2.523297 0.000000 5.761403 9.557098 2.948213 3.734224 3.862044 3.874586 3.824250 3.913869 2.576596 3.176675 1.531632 4.497856 5.238874 0.000000 1.764907 4.012853 3.032826 3.755050 4.572479 5.127609 6.688184 2.595735 3.828577 4.256909 5.162938 3.264248 1.401475 5.970281 0.000000 4.046740 4.015255 3.590076 2.747378 4.747880 5.796210 6.618263 2.534857 3.848147 3.350354 5.365639 3.466903 1.398417 6.086154 2.389492 0.000000 6.967803 10.955661 4.367318 5.245757 5.130596 4.874593 4.625087 5.424621 3.924717 4.583150 2.540989 5.925478 6.722626 1.529839 7.359086 7.586759 0.000000 2.684301 2.719616 4.364820 4.866700 5.894610 6.477259 8.031128 3.876910 4.967280 5.294401 6.333217 4.522775 2.442491 7.265973 1.392967 2.776220 8.639329 0.000000 4.545316 2.729511 4.774229 4.128257 6.032862 7.024776 7.970971 3.836198 4.982625 4.586895 6.501346 4.673072 2.442893 7.361908 2.782661 1.390472 8.835660 2.422447 0.000000 5.734419 9.122561 3.645246 3.082385 1.345618 2.210357 1.325347 3.278824 4.360220 4.021196 4.696833 2.524985 4.698443 3.829307 5.662061 5.371814 4.982747 6.956399 6.718020 0.000000 3.986080 1.761423 5.064839 4.993941 6.500708 7.296858 8.578410 4.340478 5.434952 5.408879 6.903034 5.085740 2.800336 7.859134 2.393346 2.388017 9.286873 1.388735 1.388510 7.392718 0.000000 5.806235 10.188388 4.125770 4.622069 2.095345 1.321092 1.362120 4.339529 5.020449 5.281809 4.905889 3.491418 5.756991 3.813661 6.347361 6.767642 4.536287 7.712943 8.065922 2.102509 8.460922 0.000000 3.975105 6.463694 2.070712 3.057327 4.794937 5.264116 6.113791 2.829527 1.094913 2.174367 2.154217 4.269311 3.078030 3.505245 3.562954 3.737186 4.693121 4.494434 4.636237 5.370867 4.940636 6.000054 0.000000 5.973498 8.084370 3.088505 2.050948 4.168228 5.020880 4.676629 3.139776 2.219687 1.089657 2.680958 4.182482 4.125387 2.873653 5.311607 4.317368 4.132653 6.376590 5.563378 3.935998 6.461803 5.229085 2.981897 0.000000 5.363918 6.503549 3.108735 2.085511 4.848996 5.795856 5.964503 2.901092 2.194966 1.093294 3.335705 4.299654 3.180777 4.146643 4.316793 3.042038 5.468377 5.113439 4.079498 4.985975 4.993635 6.343949 2.314198 1.782063 0.000000 5.961102 8.888089 3.352528 4.062117 5.372235 5.622323 5.802515 4.348409 2.124720 2.844110 1.097149 5.497230 5.201399 2.171004 5.867550 5.807243 2.777650 6.923730 6.871598 5.487095 7.352085 5.843845 2.464437 2.715515 3.325585 0.000000 4.816364 8.630385 2.702624 4.329972 4.876425 4.783213 5.563081 4.043987 2.133852 3.517688 1.095963 4.995110 4.884152 2.159899 5.204499 5.849289 2.771796 6.337343 6.883506 5.345248 7.075477 5.196240 2.408748 3.746214 4.161976 1.756712 0.000000 2.803055 6.622581 2.763597 3.334154 2.058938 2.524710 4.213709 2.171696 4.143541 4.412748 5.074823 1.086839 2.730116 5.071841 2.978940 3.855583 6.421592 4.196768 4.867023 3.333999 4.986674 3.769972 4.641523 5.097565 5.070056 6.055660 5.265357 0.000000 4.196361 6.656517 3.332332 2.584206 2.082646 3.251388 3.984298 2.140984 4.358754 3.981537 5.435012 1.090192 2.761902 5.323260 3.636523 3.308031 6.773064 4.699246 4.446449 2.764919 5.018157 4.127574 4.966960 4.532797 4.544237 6.252280 5.946680 1.771386 0.000000 5.186095 9.388964 2.609373 3.668101 3.047547 2.840268 3.128811 3.554732 2.812873 3.507512 2.151275 3.824829 4.958013 1.092383 5.591359 5.962514 2.157858 6.950049 7.255167 3.207121 7.661761 2.851252 3.777152 3.409450 4.554185 3.064589 2.495948 4.282115 4.729185 0.000000 6.268479 9.639908 3.279088 3.340970 3.762611 4.070339 3.491815 3.893463 2.819470 2.838079 2.167803 4.444873 5.274831 1.095021 6.220249 5.926872 2.155285 7.498862 7.253022 3.399729 7.929014 3.870948 3.833412 2.228762 3.818135 2.534861 3.068953 5.210459 5.091090 1.752257 0.000000 4.912513 4.867090 3.831358 2.333095 4.686666 5.875468 6.318135 2.693431 3.894063 2.978223 5.346842 3.592550 2.138012 5.925382 3.369991 1.081950 7.424362 3.858164 2.137836 5.042074 3.368075 6.682207 3.967320 3.775622 2.620038 5.692132 6.009145 4.238836 3.281641 5.897843 5.577390 0.000000 7.674313 11.297725 4.980171 5.642167 5.970756 5.861817 5.452509 5.999119 4.239017 4.755793 2.812949 6.673891 7.216411 2.181893 7.914252 7.944721 1.095592 9.129734 9.155494 5.728308 9.673598 5.525267 4.896017 4.177289 5.500402 2.602304 3.143545 7.245340 7.462718 3.077041 2.522214 7.710851 0.000000 7.593879 11.714988 5.005607 5.703254 5.183521 4.833334 4.224454 5.933411 4.744827 5.232462 3.494670 6.196356 7.339542 2.178284 8.027533 8.205657 1.094362 9.355907 9.510019 4.845197 10.007754 4.209515 5.613705 4.678699 6.184899 3.787312 3.773649 6.713008 6.990100 2.498413 2.494341 7.979795 1.768798 0.000000 6.812193 11.085189 4.564174 5.844034 5.542334 5.075389 5.221802 5.783700 4.236459 5.188143 2.801888 6.273842 6.987588 2.179080 7.427506 7.973281 1.095418 8.682780 9.159351 5.612707 9.456204 4.855592 4.854516 4.916611 6.041152 3.127346 2.584108 6.602932 7.217941 2.521597 3.074050 7.949194 1.768570 1.768011 0.000000 2.790944 2.861013 5.061120 5.842459 6.605609 7.024097 8.757087 4.747733 5.717839 6.225309 6.978252 5.280430 3.419619 7.943204 2.153499 3.857844 9.244226 1.081635 3.403105 7.754586 2.153601 8.303231 5.178232 7.308618 6.075782 7.593596 6.830517 4.777014 5.528197 7.577830 8.283567 4.939785 9.767746 9.977819 9.173811 0.000000 5.627447 2.878300 5.679204 4.727549 6.824285 7.903582 8.659622 4.689073 5.740859 5.132630 7.246668 5.508718 3.420658 8.097991 3.865023 2.154220 9.567259 3.403940 1.082367 7.372925 2.154179 8.879047 5.394595 6.014980 4.476781 7.508067 7.710820 5.797596 5.145110 8.069192 7.885200 2.470018 9.809634 10.232669 9.961656 4.298645 0.000000 6.217563 8.972689 4.023728 2.803615 2.131338 3.236145 2.154257 3.395266 4.525180 3.811334 5.016468 2.851030 4.697599 4.265862 5.839048 5.093373 5.476419 7.044328 6.430136 1.077950 7.278005 3.159886 5.503989 3.638668 4.652647 5.660508 5.812184 3.825531 2.752247 3.873425 3.605964 4.570612 6.066900 5.380058 6.229040 7.936237 6.950477 0.000000 6.420562 11.078581 4.904191 5.628408 3.136312 2.101520 2.155239 5.293268 5.758433 6.169920 5.421908 4.478348 6.687537 4.241214 7.164594 7.763311 4.631247 8.530066 9.044350 3.144576 9.364335 1.079358 6.711547 6.069995 7.248362 6.345684 5.569928 4.615755 5.155739 3.286382 4.440472 7.719415 5.666470 4.154234 4.803001 9.041262 9.889049 4.173595 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4649772 0.1342605 0.1279901 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= 2.44D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.26D-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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27168134276 -1817.27168134 1 1.811340931812e+03 -8.603016238038e+03 2.811001322970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1340.500S Sun Sep 19 00:04:09 2021 GINC-DEPAZ06 PAULAPLA 19-Sep-2021 0 Wavefunction propiconazole_RS CONF218 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2716813 RMSD=4.710e-09 Dipole=1.1722574,-0.4995637,1.8340224 Quadrupole=-13.3187676,6.0004421,7.3183255,9.0841996,-0.7369738,-0.9358651 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1998083911 -0.6440930536 -2.3716912948 0 5.8026771848 -0.2076237331 0.389571722 0 -0.933627519 -0.7430492235 -0.2050256046 0 -0.7444095684 0.5700424044 1.6052118295 0 -2.1131623607 1.7887668955 -0.6302944635 0 -2.7839450631 1.4226957036 -1.755777794 0 -4.2235017434 2.1697937495 -0.1850070271 0 -0.2682598445 0.3959562256 0.2804465964 0 -1.1051762653 -1.6589038999 0.9014650379 0 -1.0018930954 -0.7411192157 2.141890612 0 -2.4164061292 -2.4149115875 0.7325644353 0 -0.6730193215 1.6397477565 -0.5249033064 0 1.2635097623 0.2278730365 0.2647108158 0 -3.6600457694 -1.5319147286 0.5926553179 0 1.9852015884 -0.2271566841 -0.847153063 0 1.9958724196 0.5626107131 1.408024263 0 -4.9401180077 -2.3561238199 0.4426529239 0 3.3711666993 -0.3636972291 -0.8186131276 0 3.3794181238 0.4374139811 1.4675195588 0 -2.9887087231 2.2261704099 0.2931683689 0 4.0506110128 -0.0315846286 0.3461368335 0 -4.0422339832 1.6722072971 -1.43996557 0 -0.2689879975 -2.3657256383 0.8963476554 0 -1.9238966637 -0.6840849408 2.7198258407 0 -0.1807868688 -1.0467690942 2.7958440114 0 -2.5203157783 -3.083295016 1.5963945581 0 -2.3251422835 -3.0592432882 -0.1492757502 0 -0.2743880069 1.5882330958 -1.5346842436 0 -0.2574046705 2.5149881777 -0.025166681 0 -3.5383299688 -0.8816971846 -0.2766562488 0 -3.7542253853 -0.87309427 1.4622285419 0 1.4616443558 0.9271029493 2.2754116031 0 -5.1059704913 -2.9974212637 1.3153228114 0 -5.8156127963 -1.7086653733 0.3334052789 0 -4.8921912428 -3.0027209244 -0.4402716027 0 3.904939283 -0.7202768006 -1.6891718502 0 3.9193495086 0.6990069721 2.368386219 0 -2.6851843146 2.5654060637 1.2702908308 0 -4.8502486589 1.4920796769 -2.1325555572 Gaussian 16 19-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_RS/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_RS CONF218 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 2163.4557815625 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 -0.0485195247 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.385302 0.000000 3.042332 6.783659 0.000000 4.590192 6.704244 2.244320 0.000000 4.463972 8.227163 2.825287 2.890720 0.000000 4.530039 8.999475 3.243294 4.022807 1.360393 0.000000 6.489364 10.320200 4.394124 4.227076 2.190204 2.257831 0.000000 3.204803 6.101843 1.405607 1.418460 2.484560 3.395449 4.359712 0.000000 4.129933 7.077195 1.446562 2.365082 3.904966 4.401756 5.056016 2.304028 0.000000 5.022880 7.046802 2.347910 1.439954 3.914110 4.801002 4.926117 2.301333 1.546497 0.000000 5.084212 8.517223 2.423393 3.530869 4.429476 4.588481 5.012689 3.566500 1.522957 2.605500 0.000000 3.483395 6.795858 2.418256 2.384692 1.451663 2.453196 3.605885 1.536046 3.619722 3.590052 4.589214 0.000000 2.777589 4.561720 2.447602 2.438394 3.826139 4.678874 5.837859 1.541044 3.094520 3.097547 4.554666 2.523297 0.000000 5.761403 9.557098 2.948213 3.734224 3.862044 3.874586 3.824250 3.913869 2.576596 3.176675 1.531632 4.497856 5.238874 0.000000 1.764907 4.012853 3.032826 3.755050 4.572479 5.127609 6.688184 2.595735 3.828577 4.256909 5.162938 3.264248 1.401475 5.970281 0.000000 4.046740 4.015255 3.590076 2.747378 4.747880 5.796210 6.618263 2.534857 3.848147 3.350354 5.365639 3.466903 1.398417 6.086154 2.389492 0.000000 6.967803 10.955661 4.367318 5.245757 5.130596 4.874593 4.625087 5.424621 3.924717 4.583150 2.540989 5.925478 6.722626 1.529839 7.359086 7.586759 0.000000 2.684301 2.719616 4.364820 4.866700 5.894610 6.477259 8.031128 3.876910 4.967280 5.294401 6.333217 4.522775 2.442491 7.265973 1.392967 2.776220 8.639329 0.000000 4.545316 2.729511 4.774229 4.128257 6.032862 7.024776 7.970971 3.836198 4.982625 4.586895 6.501346 4.673072 2.442893 7.361908 2.782661 1.390472 8.835660 2.422447 0.000000 5.734419 9.122561 3.645246 3.082385 1.345618 2.210357 1.325347 3.278824 4.360220 4.021196 4.696833 2.524985 4.698443 3.829307 5.662061 5.371814 4.982747 6.956399 6.718020 0.000000 3.986080 1.761423 5.064839 4.993941 6.500708 7.296858 8.578410 4.340478 5.434952 5.408879 6.903034 5.085740 2.800336 7.859134 2.393346 2.388017 9.286873 1.388735 1.388510 7.392718 0.000000 5.806235 10.188388 4.125770 4.622069 2.095345 1.321092 1.362120 4.339529 5.020449 5.281809 4.905889 3.491418 5.756991 3.813661 6.347361 6.767642 4.536287 7.712943 8.065922 2.102509 8.460922 0.000000 3.975105 6.463694 2.070712 3.057327 4.794937 5.264116 6.113791 2.829527 1.094913 2.174367 2.154217 4.269311 3.078030 3.505245 3.562954 3.737186 4.693121 4.494434 4.636237 5.370867 4.940636 6.000054 0.000000 5.973498 8.084370 3.088505 2.050948 4.168228 5.020880 4.676629 3.139776 2.219687 1.089657 2.680958 4.182482 4.125387 2.873653 5.311607 4.317368 4.132653 6.376590 5.563378 3.935998 6.461803 5.229085 2.981897 0.000000 5.363918 6.503549 3.108735 2.085511 4.848996 5.795856 5.964503 2.901092 2.194966 1.093294 3.335705 4.299654 3.180777 4.146643 4.316793 3.042038 5.468377 5.113439 4.079498 4.985975 4.993635 6.343949 2.314198 1.782063 0.000000 5.961102 8.888089 3.352528 4.062117 5.372235 5.622323 5.802515 4.348409 2.124720 2.844110 1.097149 5.497230 5.201399 2.171004 5.867550 5.807243 2.777650 6.923730 6.871598 5.487095 7.352085 5.843845 2.464437 2.715515 3.325585 0.000000 4.816364 8.630385 2.702624 4.329972 4.876425 4.783213 5.563081 4.043987 2.133852 3.517688 1.095963 4.995110 4.884152 2.159899 5.204499 5.849289 2.771796 6.337343 6.883506 5.345248 7.075477 5.196240 2.408748 3.746214 4.161976 1.756712 0.000000 2.803055 6.622581 2.763597 3.334154 2.058938 2.524710 4.213709 2.171696 4.143541 4.412748 5.074823 1.086839 2.730116 5.071841 2.978940 3.855583 6.421592 4.196768 4.867023 3.333999 4.986674 3.769972 4.641523 5.097565 5.070056 6.055660 5.265357 0.000000 4.196361 6.656517 3.332332 2.584206 2.082646 3.251388 3.984298 2.140984 4.358754 3.981537 5.435012 1.090192 2.761902 5.323260 3.636523 3.308031 6.773064 4.699246 4.446449 2.764919 5.018157 4.127574 4.966960 4.532797 4.544237 6.252280 5.946680 1.771386 0.000000 5.186095 9.388964 2.609373 3.668101 3.047547 2.840268 3.128811 3.554732 2.812873 3.507512 2.151275 3.824829 4.958013 1.092383 5.591359 5.962514 2.157858 6.950049 7.255167 3.207121 7.661761 2.851252 3.777152 3.409450 4.554185 3.064589 2.495948 4.282115 4.729185 0.000000 6.268479 9.639908 3.279088 3.340970 3.762611 4.070339 3.491815 3.893463 2.819470 2.838079 2.167803 4.444873 5.274831 1.095021 6.220249 5.926872 2.155285 7.498862 7.253022 3.399729 7.929014 3.870948 3.833412 2.228762 3.818135 2.534861 3.068953 5.210459 5.091090 1.752257 0.000000 4.912513 4.867090 3.831358 2.333095 4.686666 5.875468 6.318135 2.693431 3.894063 2.978223 5.346842 3.592550 2.138012 5.925382 3.369991 1.081950 7.424362 3.858164 2.137836 5.042074 3.368075 6.682207 3.967320 3.775622 2.620038 5.692132 6.009145 4.238836 3.281641 5.897843 5.577390 0.000000 7.674313 11.297725 4.980171 5.642167 5.970756 5.861817 5.452509 5.999119 4.239017 4.755793 2.812949 6.673891 7.216411 2.181893 7.914252 7.944721 1.095592 9.129734 9.155494 5.728308 9.673598 5.525267 4.896017 4.177289 5.500402 2.602304 3.143545 7.245340 7.462718 3.077041 2.522214 7.710851 0.000000 7.593879 11.714988 5.005607 5.703254 5.183521 4.833334 4.224454 5.933411 4.744827 5.232462 3.494670 6.196356 7.339542 2.178284 8.027533 8.205657 1.094362 9.355907 9.510019 4.845197 10.007754 4.209515 5.613705 4.678699 6.184899 3.787312 3.773649 6.713008 6.990100 2.498413 2.494341 7.979795 1.768798 0.000000 6.812193 11.085189 4.564174 5.844034 5.542334 5.075389 5.221802 5.783700 4.236459 5.188143 2.801888 6.273842 6.987588 2.179080 7.427506 7.973281 1.095418 8.682780 9.159351 5.612707 9.456204 4.855592 4.854516 4.916611 6.041152 3.127346 2.584108 6.602932 7.217941 2.521597 3.074050 7.949194 1.768570 1.768011 0.000000 2.790944 2.861013 5.061120 5.842459 6.605609 7.024097 8.757087 4.747733 5.717839 6.225309 6.978252 5.280430 3.419619 7.943204 2.153499 3.857844 9.244226 1.081635 3.403105 7.754586 2.153601 8.303231 5.178232 7.308618 6.075782 7.593596 6.830517 4.777014 5.528197 7.577830 8.283567 4.939785 9.767746 9.977819 9.173811 0.000000 5.627447 2.878300 5.679204 4.727549 6.824285 7.903582 8.659622 4.689073 5.740859 5.132630 7.246668 5.508718 3.420658 8.097991 3.865023 2.154220 9.567259 3.403940 1.082367 7.372925 2.154179 8.879047 5.394595 6.014980 4.476781 7.508067 7.710820 5.797596 5.145110 8.069192 7.885200 2.470018 9.809634 10.232669 9.961656 4.298645 0.000000 6.217563 8.972689 4.023728 2.803615 2.131338 3.236145 2.154257 3.395266 4.525180 3.811334 5.016468 2.851030 4.697599 4.265862 5.839048 5.093373 5.476419 7.044328 6.430136 1.077950 7.278005 3.159886 5.503989 3.638668 4.652647 5.660508 5.812184 3.825531 2.752247 3.873425 3.605964 4.570612 6.066900 5.380058 6.229040 7.936237 6.950477 0.000000 6.420562 11.078581 4.904191 5.628408 3.136312 2.101520 2.155239 5.293268 5.758433 6.169920 5.421908 4.478348 6.687537 4.241214 7.164594 7.763311 4.631247 8.530066 9.044350 3.144576 9.364335 1.079358 6.711547 6.069995 7.248362 6.345684 5.569928 4.615755 5.155739 3.286382 4.440472 7.719415 5.666470 4.154234 4.803001 9.041262 9.889049 4.173595 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4649772 0.1342605 0.1279901 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= 2.44D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.26D-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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27168134277 -1817.27168134 1 1.811340931812e+03 -8.603016238038e+03 2.811001322970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0101 247.47 0.0042 0.000 88 90 0.41236 88 91 -0.11652 89 90 0.18864 89 91 0.51592 -1817.08756529 2 Singlet-A 5.4803 226.24 0.1770 0.000 88 90 -0.15043 88 91 -0.26869 89 90 0.60606 89 91 -0.16903 3 Singlet-A 5.6110 220.97 0.0045 0.000 86 90 -0.47717 87 90 0.49314 88 90 0.10878 4 Singlet-A 5.7464 215.76 0.0173 0.000 85 91 -0.11183 86 91 -0.44837 87 91 0.48750 88 91 0.17497 5 Singlet-A 5.7959 213.92 0.0051 0.000 89 92 0.53522 89 93 -0.42928 6 Singlet-A 5.8286 212.72 0.0010 0.000 85 90 0.54133 86 90 0.25915 87 90 0.34010 7 Singlet-A 5.8728 211.12 0.1655 0.000 85 90 0.34085 86 90 -0.32141 86 91 -0.10872 87 90 -0.32268 88 90 0.27878 88 91 -0.17072 89 91 -0.19734 8 Singlet-A 5.9522 208.30 0.0250 0.000 85 91 0.25936 86 91 0.35511 87 91 0.45807 88 90 -0.13234 88 91 -0.19763 89 91 0.15431 9 Singlet-A 5.9689 207.72 0.0596 0.000 85 91 0.55837 88 90 0.18124 88 91 0.28538 89 90 0.10428 89 91 -0.16832 10 Singlet-A 6.0589 204.63 0.0702 0.000 88 91 -0.11905 88 92 0.49141 88 93 -0.40543 PT43012.900S Sun Sep 19 00:34:27 2021 GINC-DEPAZ06 PAULAPLA 19-Sep-2021 0 Electronic spectrum propiconazole_RS CONF218 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2716813 RMSD=4.835e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1998083911 -0.6440930536 -2.3716912948 0 5.8026771848 -0.2076237331 0.389571722 0 -0.933627519 -0.7430492235 -0.2050256046 0 -0.7444095684 0.5700424044 1.6052118295 0 -2.1131623607 1.7887668955 -0.6302944635 0 -2.7839450631 1.4226957036 -1.755777794 0 -4.2235017434 2.1697937495 -0.1850070271 0 -0.2682598445 0.3959562256 0.2804465964 0 -1.1051762653 -1.6589038999 0.9014650379 0 -1.0018930954 -0.7411192157 2.141890612 0 -2.4164061292 -2.4149115875 0.7325644353 0 -0.6730193215 1.6397477565 -0.5249033064 0 1.2635097623 0.2278730365 0.2647108158 0 -3.6600457694 -1.5319147286 0.5926553179 0 1.9852015884 -0.2271566841 -0.847153063 0 1.9958724196 0.5626107131 1.408024263 0 -4.9401180077 -2.3561238199 0.4426529239 0 3.3711666993 -0.3636972291 -0.8186131276 0 3.3794181238 0.4374139811 1.4675195588 0 -2.9887087231 2.2261704099 0.2931683689 0 4.0506110128 -0.0315846286 0.3461368335 0 -4.0422339832 1.6722072971 -1.43996557 0 -0.2689879975 -2.3657256383 0.8963476554 0 -1.9238966637 -0.6840849408 2.7198258407 0 -0.1807868688 -1.0467690942 2.7958440114 0 -2.5203157783 -3.083295016 1.5963945581 0 -2.3251422835 -3.0592432882 -0.1492757502 0 -0.2743880069 1.5882330958 -1.5346842436 0 -0.2574046705 2.5149881777 -0.025166681 0 -3.5383299688 -0.8816971846 -0.2766562488 0 -3.7542253853 -0.87309427 1.4622285419 0 1.4616443558 0.9271029493 2.2754116031 0 -5.1059704913 -2.9974212637 1.3153228114 0 -5.8156127963 -1.7086653733 0.3334052789 0 -4.8921912428 -3.0027209244 -0.4402716027 0 3.904939283 -0.7202768006 -1.6891718502 0 3.9193495086 0.6990069721 2.368386219 0 -2.6851843146 2.5654060637 1.2702908308 0 -4.8502486589 1.4920796769 -2.1325555572 Gaussian 16 19-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_RS/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_RS CONF218 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 2163.4557815625 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 -0.0485195247 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.385302 0.000000 3.042332 6.783659 0.000000 4.590192 6.704244 2.244320 0.000000 4.463972 8.227163 2.825287 2.890720 0.000000 4.530039 8.999475 3.243294 4.022807 1.360393 0.000000 6.489364 10.320200 4.394124 4.227076 2.190204 2.257831 0.000000 3.204803 6.101843 1.405607 1.418460 2.484560 3.395449 4.359712 0.000000 4.129933 7.077195 1.446562 2.365082 3.904966 4.401756 5.056016 2.304028 0.000000 5.022880 7.046802 2.347910 1.439954 3.914110 4.801002 4.926117 2.301333 1.546497 0.000000 5.084212 8.517223 2.423393 3.530869 4.429476 4.588481 5.012689 3.566500 1.522957 2.605500 0.000000 3.483395 6.795858 2.418256 2.384692 1.451663 2.453196 3.605885 1.536046 3.619722 3.590052 4.589214 0.000000 2.777589 4.561720 2.447602 2.438394 3.826139 4.678874 5.837859 1.541044 3.094520 3.097547 4.554666 2.523297 0.000000 5.761403 9.557098 2.948213 3.734224 3.862044 3.874586 3.824250 3.913869 2.576596 3.176675 1.531632 4.497856 5.238874 0.000000 1.764907 4.012853 3.032826 3.755050 4.572479 5.127609 6.688184 2.595735 3.828577 4.256909 5.162938 3.264248 1.401475 5.970281 0.000000 4.046740 4.015255 3.590076 2.747378 4.747880 5.796210 6.618263 2.534857 3.848147 3.350354 5.365639 3.466903 1.398417 6.086154 2.389492 0.000000 6.967803 10.955661 4.367318 5.245757 5.130596 4.874593 4.625087 5.424621 3.924717 4.583150 2.540989 5.925478 6.722626 1.529839 7.359086 7.586759 0.000000 2.684301 2.719616 4.364820 4.866700 5.894610 6.477259 8.031128 3.876910 4.967280 5.294401 6.333217 4.522775 2.442491 7.265973 1.392967 2.776220 8.639329 0.000000 4.545316 2.729511 4.774229 4.128257 6.032862 7.024776 7.970971 3.836198 4.982625 4.586895 6.501346 4.673072 2.442893 7.361908 2.782661 1.390472 8.835660 2.422447 0.000000 5.734419 9.122561 3.645246 3.082385 1.345618 2.210357 1.325347 3.278824 4.360220 4.021196 4.696833 2.524985 4.698443 3.829307 5.662061 5.371814 4.982747 6.956399 6.718020 0.000000 3.986080 1.761423 5.064839 4.993941 6.500708 7.296858 8.578410 4.340478 5.434952 5.408879 6.903034 5.085740 2.800336 7.859134 2.393346 2.388017 9.286873 1.388735 1.388510 7.392718 0.000000 5.806235 10.188388 4.125770 4.622069 2.095345 1.321092 1.362120 4.339529 5.020449 5.281809 4.905889 3.491418 5.756991 3.813661 6.347361 6.767642 4.536287 7.712943 8.065922 2.102509 8.460922 0.000000 3.975105 6.463694 2.070712 3.057327 4.794937 5.264116 6.113791 2.829527 1.094913 2.174367 2.154217 4.269311 3.078030 3.505245 3.562954 3.737186 4.693121 4.494434 4.636237 5.370867 4.940636 6.000054 0.000000 5.973498 8.084370 3.088505 2.050948 4.168228 5.020880 4.676629 3.139776 2.219687 1.089657 2.680958 4.182482 4.125387 2.873653 5.311607 4.317368 4.132653 6.376590 5.563378 3.935998 6.461803 5.229085 2.981897 0.000000 5.363918 6.503549 3.108735 2.085511 4.848996 5.795856 5.964503 2.901092 2.194966 1.093294 3.335705 4.299654 3.180777 4.146643 4.316793 3.042038 5.468377 5.113439 4.079498 4.985975 4.993635 6.343949 2.314198 1.782063 0.000000 5.961102 8.888089 3.352528 4.062117 5.372235 5.622323 5.802515 4.348409 2.124720 2.844110 1.097149 5.497230 5.201399 2.171004 5.867550 5.807243 2.777650 6.923730 6.871598 5.487095 7.352085 5.843845 2.464437 2.715515 3.325585 0.000000 4.816364 8.630385 2.702624 4.329972 4.876425 4.783213 5.563081 4.043987 2.133852 3.517688 1.095963 4.995110 4.884152 2.159899 5.204499 5.849289 2.771796 6.337343 6.883506 5.345248 7.075477 5.196240 2.408748 3.746214 4.161976 1.756712 0.000000 2.803055 6.622581 2.763597 3.334154 2.058938 2.524710 4.213709 2.171696 4.143541 4.412748 5.074823 1.086839 2.730116 5.071841 2.978940 3.855583 6.421592 4.196768 4.867023 3.333999 4.986674 3.769972 4.641523 5.097565 5.070056 6.055660 5.265357 0.000000 4.196361 6.656517 3.332332 2.584206 2.082646 3.251388 3.984298 2.140984 4.358754 3.981537 5.435012 1.090192 2.761902 5.323260 3.636523 3.308031 6.773064 4.699246 4.446449 2.764919 5.018157 4.127574 4.966960 4.532797 4.544237 6.252280 5.946680 1.771386 0.000000 5.186095 9.388964 2.609373 3.668101 3.047547 2.840268 3.128811 3.554732 2.812873 3.507512 2.151275 3.824829 4.958013 1.092383 5.591359 5.962514 2.157858 6.950049 7.255167 3.207121 7.661761 2.851252 3.777152 3.409450 4.554185 3.064589 2.495948 4.282115 4.729185 0.000000 6.268479 9.639908 3.279088 3.340970 3.762611 4.070339 3.491815 3.893463 2.819470 2.838079 2.167803 4.444873 5.274831 1.095021 6.220249 5.926872 2.155285 7.498862 7.253022 3.399729 7.929014 3.870948 3.833412 2.228762 3.818135 2.534861 3.068953 5.210459 5.091090 1.752257 0.000000 4.912513 4.867090 3.831358 2.333095 4.686666 5.875468 6.318135 2.693431 3.894063 2.978223 5.346842 3.592550 2.138012 5.925382 3.369991 1.081950 7.424362 3.858164 2.137836 5.042074 3.368075 6.682207 3.967320 3.775622 2.620038 5.692132 6.009145 4.238836 3.281641 5.897843 5.577390 0.000000 7.674313 11.297725 4.980171 5.642167 5.970756 5.861817 5.452509 5.999119 4.239017 4.755793 2.812949 6.673891 7.216411 2.181893 7.914252 7.944721 1.095592 9.129734 9.155494 5.728308 9.673598 5.525267 4.896017 4.177289 5.500402 2.602304 3.143545 7.245340 7.462718 3.077041 2.522214 7.710851 0.000000 7.593879 11.714988 5.005607 5.703254 5.183521 4.833334 4.224454 5.933411 4.744827 5.232462 3.494670 6.196356 7.339542 2.178284 8.027533 8.205657 1.094362 9.355907 9.510019 4.845197 10.007754 4.209515 5.613705 4.678699 6.184899 3.787312 3.773649 6.713008 6.990100 2.498413 2.494341 7.979795 1.768798 0.000000 6.812193 11.085189 4.564174 5.844034 5.542334 5.075389 5.221802 5.783700 4.236459 5.188143 2.801888 6.273842 6.987588 2.179080 7.427506 7.973281 1.095418 8.682780 9.159351 5.612707 9.456204 4.855592 4.854516 4.916611 6.041152 3.127346 2.584108 6.602932 7.217941 2.521597 3.074050 7.949194 1.768570 1.768011 0.000000 2.790944 2.861013 5.061120 5.842459 6.605609 7.024097 8.757087 4.747733 5.717839 6.225309 6.978252 5.280430 3.419619 7.943204 2.153499 3.857844 9.244226 1.081635 3.403105 7.754586 2.153601 8.303231 5.178232 7.308618 6.075782 7.593596 6.830517 4.777014 5.528197 7.577830 8.283567 4.939785 9.767746 9.977819 9.173811 0.000000 5.627447 2.878300 5.679204 4.727549 6.824285 7.903582 8.659622 4.689073 5.740859 5.132630 7.246668 5.508718 3.420658 8.097991 3.865023 2.154220 9.567259 3.403940 1.082367 7.372925 2.154179 8.879047 5.394595 6.014980 4.476781 7.508067 7.710820 5.797596 5.145110 8.069192 7.885200 2.470018 9.809634 10.232669 9.961656 4.298645 0.000000 6.217563 8.972689 4.023728 2.803615 2.131338 3.236145 2.154257 3.395266 4.525180 3.811334 5.016468 2.851030 4.697599 4.265862 5.839048 5.093373 5.476419 7.044328 6.430136 1.077950 7.278005 3.159886 5.503989 3.638668 4.652647 5.660508 5.812184 3.825531 2.752247 3.873425 3.605964 4.570612 6.066900 5.380058 6.229040 7.936237 6.950477 0.000000 6.420562 11.078581 4.904191 5.628408 3.136312 2.101520 2.155239 5.293268 5.758433 6.169920 5.421908 4.478348 6.687537 4.241214 7.164594 7.763311 4.631247 8.530066 9.044350 3.144576 9.364335 1.079358 6.711547 6.069995 7.248362 6.345684 5.569928 4.615755 5.155739 3.286382 4.440472 7.719415 5.666470 4.154234 4.803001 9.041262 9.889049 4.173595 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4649772 0.1342605 0.1279901 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= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.72D-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= 1129 1126 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27619025061 -1817.34196206457 -0.065771813959 -1817.34187427269 0.000087791875 -1817.34242556078 -0.000551288092 -1817.34246099708 -0.000035436296 -1817.34246519781 -0.000004200735 -1817.34246568256 -0.000000484744 -1817.34246571621 -0.000000033653 -1817.34246572153 -0.000000005322 -1817.34246572174 -0.000000000203 -1817.34246572182 -0.000000000083 -1817.34246572181 0.000000000010 -1817.34246572 12 1.811023717506e+03 -8.603125026388e+03 2.811356541246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT40640.300S Sun Sep 19 01:03:04 2021 GINC-DEPAZ06 PAULAPLA 19-Sep-2021 0 Single Point propiconazole_RS CONF218 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3424657 RMSD=6.230e-09 Dipole=1.138555,-0.4674337,1.7968335 Quadrupole=-13.3704002,6.1119432,7.258457,8.9040921,-0.7274075,-0.8133228 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1998083911 -0.6440930536 -2.3716912948 0 5.8026771848 -0.2076237331 0.389571722 0 -0.933627519 -0.7430492235 -0.2050256046 0 -0.7444095684 0.5700424044 1.6052118295 0 -2.1131623607 1.7887668955 -0.6302944635 0 -2.7839450631 1.4226957036 -1.755777794 0 -4.2235017434 2.1697937495 -0.1850070271 0 -0.2682598445 0.3959562256 0.2804465964 0 -1.1051762653 -1.6589038999 0.9014650379 0 -1.0018930954 -0.7411192157 2.141890612 0 -2.4164061292 -2.4149115875 0.7325644353 0 -0.6730193215 1.6397477565 -0.5249033064 0 1.2635097623 0.2278730365 0.2647108158 0 -3.6600457694 -1.5319147286 0.5926553179 0 1.9852015884 -0.2271566841 -0.847153063 0 1.9958724196 0.5626107131 1.408024263 0 -4.9401180077 -2.3561238199 0.4426529239 0 3.3711666993 -0.3636972291 -0.8186131276 0 3.3794181238 0.4374139811 1.4675195588 0 -2.9887087231 2.2261704099 0.2931683689 0 4.0506110128 -0.0315846286 0.3461368335 0 -4.0422339832 1.6722072971 -1.43996557 0 -0.2689879975 -2.3657256383 0.8963476554 0 -1.9238966637 -0.6840849408 2.7198258407 0 -0.1807868688 -1.0467690942 2.7958440114 0 -2.5203157783 -3.083295016 1.5963945581 0 -2.3251422835 -3.0592432882 -0.1492757502 0 -0.2743880069 1.5882330958 -1.5346842436 0 -0.2574046705 2.5149881777 -0.025166681 0 -3.5383299688 -0.8816971846 -0.2766562488 0 -3.7542253853 -0.87309427 1.4622285419 0 1.4616443558 0.9271029493 2.2754116031 0 -5.1059704913 -2.9974212637 1.3153228114 0 -5.8156127963 -1.7086653733 0.3334052789 0 -4.8921912428 -3.0027209244 -0.4402716027 0 3.904939283 -0.7202768006 -1.6891718502 0 3.9193495086 0.6990069721 2.368386219 0 -2.6851843146 2.5654060637 1.2702908308 0 -4.8502486589 1.4920796769 -2.1325555572