Gaussian 16 GINC-CIBELES20 PAULAPLA Optimization difenoconazole_RR CONF91 octanol EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508645/Gau-16005.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508645/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF91 #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 difenoconazole_RR CONF91 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7329 1.7319 1.3972 1.4245 1.3976 1.4153 1.3609 1.3688 1.3347 1.4379 1.336 1.3078 1.3103 1.3486 1.5346 1.5262 1.5186 1.5087 1.0969 1.0878 1.09 1.0892 1.0974 1.3934 1.3925 1.0902 1.091 1.0911 1.3866 1.3829 1.0811 1.3874 1.0821 1.3859 1.0821 1.0785 1.0791 1.389 1.386 1.385 1.0827 1.3865 1.0824 1.3867 1.0815 1.3855 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 110.0458 107.4209 120.1502 121.8178 109.8222 128.127 102.632 102.5051 106.8231 111.249 110.664 107.1715 110.9964 109.8503 102.3798 110.6263 109.119 114.5315 110.2607 109.6421 111.3874 108.3418 108.8656 111.0094 109.4344 107.7045 102.6787 108.8668 111.3326 113.4621 111.7565 108.6411 123.5705 119.5881 116.8207 111.3484 109.8441 111.4224 107.4486 108.4332 108.2077 121.6578 116.2117 122.1278 122.3126 119.3504 118.3353 119.2559 119.629 121.1141 119.3099 120.4271 120.2629 122.521 117.2791 120.165 110.1184 123.095 126.7796 114.918 121.8179 123.2618 121.6798 117.6425 120.6133 119.6241 121.0269 119.3483 119.7949 120.1834 120.0212 119.6049 119.6597 120.7335 119.4672 119.7866 120.7437 119.4895 119.6223 120.8881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -3.9892 -120.6371 116.9483 -15.5977 -138.0644 101.2308 23.8627 143.1849 -96.8629 -32.7408 -153.2809 86.9773 33.0421 -149.1085 48.5741 -134.3283 175.4129 0.5362 -88.6209 33.7559 150.6188 85.2486 -152.3746 -35.5117 -0.7048 -179.8056 -175.1693 5.7298 -0.2108 179.2482 0.5281 179.5876 -0.194 -179.6442 57.6657 -63.1605 178.092 -58.7689 -179.5951 61.6573 -179.4509 59.7229 -59.0247 47.7158 -133.9942 166.1444 -15.5657 -75.5119 102.7781 28.9199 146.2403 -90.5032 148.6964 -93.9832 29.2733 -87.0863 30.2341 153.4907 -62.3704 178.7271 58.8305 -177.4319 63.6656 -56.231 58.0226 -60.8799 179.2235 0.0154 179.3918 -178.3183 1.0581 -178.9098 0.6064 -0.5063 179.0099 178.4627 -1.8963 -0.9456 178.6953 -0.1469 179.9186 -179.6678 0.3977 178.0343 0.2451 -1.6011 -179.3904 -177.6179 0.2848 2.3168 -179.7806 177.7241 -1.9838 0.7117 -178.9963 -177.2103 2.522 -0.0801 179.6521 -0.5811 179.9184 179.1318 -0.3687 -0.6734 179.8995 179.5939 0.1668 179.9252 -0.1759 -0.5798 179.3192 -179.2951 0.8061 0.1264 -179.7724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2708.3847813814 44 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= 712 RedAO= T EigKep= 1.44D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.69D-07 NBFU= 709 Berny optimization. local minimum Step number 45 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00019 0.00045 0.00129 0.00408 0.00633 0.00764 0.00952 0.01221 0.01355 0.01490 0.01694 0.01953 0.02162 0.02205 0.02245 0.02259 0.02269 0.02270 0.02277 0.02281 0.02287 0.02300 0.02311 0.02349 0.02607 0.02629 0.02950 0.03188 0.03499 0.04249 0.04774 0.04873 0.05384 0.05478 0.05777 0.05815 0.05893 0.06415 0.07725 0.08391 0.08754 0.09350 0.10156 0.11144 0.11306 0.12485 0.13808 0.14586 0.15124 0.15604 0.15817 0.15934 0.15966 0.15992 0.16002 0.16009 0.16013 0.16050 0.16093 0.16135 0.17312 0.18971 0.19621 0.21614 0.22213 0.22842 0.22881 0.23136 0.23293 0.23899 0.24259 0.24818 0.24915 0.25309 0.26318 0.26854 0.27976 0.28544 0.30540 0.31412 0.31722 0.32004 0.33805 0.34091 0.34299 0.34699 0.34746 0.34817 0.34859 0.34913 0.35413 0.35663 0.35712 0.35732 0.35744 0.35805 0.35927 0.36014 0.36173 0.36249 0.38366 0.39105 0.40387 0.40601 0.42426 0.43093 0.43275 0.43936 0.44720 0.46065 0.47319 0.47608 0.47971 0.48212 0.48416 0.48626 0.49218 0.51432 0.52555 0.54174 0.54856 0.58990 0.60131 0.65045 0.74073 -3.34047125e-05 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 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34283 3.33860 2.68621 2.73824 2.68899 2.71489 2.60279 2.62800 2.57135 2.74451 2.54417 2.49644 2.50425 2.57527 2.91724 2.89619 2.87267 2.85658 2.07071 2.05356 2.06055 2.05892 2.07154 2.64603 2.64608 2.06454 2.06740 2.06596 2.63105 2.62224 2.04428 2.63121 2.04320 2.63087 2.04690 2.03737 2.03984 2.63183 2.62548 2.62991 2.04738 2.63389 2.04706 2.63187 2.04611 2.62810 2.04579 1.90369 1.88012 2.08910 2.12356 1.91129 2.24442 1.79379 1.79626 1.85917 1.95328 1.91956 1.85596 1.94297 1.93112 1.77025 1.90996 1.89506 2.02365 1.92147 1.93365 1.94749 1.88301 1.89984 1.93633 1.89145 1.90514 1.78827 1.88518 1.92659 1.98747 1.94625 1.92451 2.16714 2.07844 2.03744 1.92780 1.91582 1.93052 1.88876 1.89976 1.90043 2.12971 2.01963 2.13384 2.13485 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2.16714 2.07844 2.03744 1.92780 1.91582 1.93052 1.88876 1.89976 1.90043 2.12971 2.01963 2.13384 2.13485 2.06636 2.08197 2.07794 2.09692 2.10832 2.08089 2.11498 2.08731 2.14410 2.03706 2.10136 1.92328 2.14228 2.21763 2.00013 2.12716 2.15586 2.10443 2.06051 2.11657 2.08466 2.09500 2.10352 2.08593 2.08836 2.10890 2.07853 2.09973 2.10489 2.07771 2.10047 2.10501 2.07995 2.08030 2.12294 0.12410 -1.89743 2.23179 -0.45477 -2.60156 1.56905 0.28943 2.37537 -1.80317 -0.56224 -2.66556 1.51234 0.38797 -2.79255 1.11033 -2.09279 3.06086 0.00661 -1.63085 0.50045 2.56573 1.40534 -2.74655 -0.68127 -0.00786 3.13422 -3.05431 0.08777 -0.00340 3.13072 0.00535 -3.13676 -0.00110 -3.13509 0.93355 -1.16675 3.02511 -1.08994 3.09295 1.00162 3.08098 0.98068 -1.11065 0.92178 -2.24015 2.97825 -0.18369 -1.24508 1.87617 0.60749 2.63848 -1.45322 2.67419 -1.57800 0.61349 -1.39682 0.63417 2.82566 -1.08439 3.11750 1.02003 -3.07250 1.12938 -0.96809 1.00463 -1.07667 3.10905 -0.01710 3.12846 -3.13879 0.00677 -3.12499 0.01306 -0.00225 3.13580 3.13465 -0.01020 -0.01067 3.12767 0.00176 3.14056 -3.13626 0.00254 3.11118 0.00991 -0.02714 -3.12841 -3.10927 -0.00560 0.03507 3.13874 3.08483 -0.05750 0.00676 -3.13557 -3.08002 0.06030 -0.00040 3.13992 -0.00705 -3.14039 3.13528 0.00194 -0.00548 3.14068 3.13740 0.00037 -3.13854 0.00117 -0.00523 3.13449 -3.13833 0.00514 -0.00132 -3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000039 0.000050 0.000011 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.809437e-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 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7689 1.7667 1.4215 1.449 1.423 1.4367 1.3773 1.3907 1.3607 1.4523 1.3463 1.3211 1.3252 1.3628 1.5437 1.5326 1.5202 1.5116 1.0958 1.0867 1.0904 1.0895 1.0962 1.4002 1.4002 1.0925 1.094 1.0933 1.3923 1.3876 1.0818 1.3924 1.0812 1.3922 1.0832 1.0781 1.0794 1.3927 1.3893 1.3917 1.0834 1.3938 1.0833 1.3927 1.0828 1.3907 1.0826 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0736 107.7227 119.6964 121.6712 109.5086 128.5957 102.7765 102.9182 106.5228 111.9149 109.9826 106.3389 111.3239 110.6449 101.4276 109.4324 108.579 115.9467 110.092 110.7902 111.5831 107.8887 108.8526 110.9434 108.372 109.1566 102.4606 108.0129 110.3855 113.8739 111.5117 110.2661 124.1677 119.086 116.7367 110.4549 109.7684 110.6107 108.2179 108.848 108.8867 122.0232 115.7162 122.2602 122.3179 118.3935 119.2883 119.0574 120.1446 120.7978 119.2262 121.1793 119.5943 122.8481 116.7152 120.3989 110.1959 122.7434 127.0607 114.599 121.8776 123.5219 120.5748 118.0583 121.2705 119.4424 120.0348 120.5229 119.5147 119.654 120.8312 119.0912 120.3057 120.6014 119.0438 120.3478 120.6079 119.1722 119.1922 121.6355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 7.1104 -108.7151 127.872 -26.0566 -149.0582 89.8999 16.5834 136.0985 -103.3141 -32.2143 -152.7253 86.6505 22.2301 -160.0007 63.6162 -119.9089 175.3742 0.3788 -93.4405 28.6738 147.0058 80.5202 -157.3654 -39.0334 -0.4501 179.5778 -174.9991 5.0288 -0.195 179.3773 0.3063 -179.7231 -0.0632 -179.6276 53.4884 -66.8496 173.3259 -62.4488 177.2132 57.3887 176.527 56.189 -63.6355 52.8142 -128.3513 170.641 -10.5245 -71.3381 107.4964 34.8065 151.1738 -83.2632 153.2198 -90.4129 35.1502 -80.0318 36.3355 161.8985 -62.1308 178.6194 58.4435 -176.0415 64.7087 -55.4672 57.5608 -61.6889 178.1351 -0.9796 179.2475 -179.8391 0.3879 -179.049 0.748 -0.1288 179.6682 179.6021 -0.5843 -0.6116 179.202 0.1008 179.9408 -179.6945 0.1455 178.2576 0.5679 -1.5548 -179.2445 -178.1482 -0.321 2.0093 179.8364 176.7476 -3.2948 0.3872 -179.6551 -176.4723 3.4551 -0.0232 179.9042 -0.4042 -179.9312 179.6383 0.1113 -0.3139 179.9479 179.7595 0.0214 -179.8253 0.0672 -0.2997 179.5928 -179.8129 0.2946 -0.0754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0513421089 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.097315 0.000000 2.938625 10.693378 0.000000 4.516537 11.286751 2.244092 0.000000 5.062252 5.856060 6.352090 6.284530 0.000000 4.490734 11.721117 2.864280 2.798272 7.795731 0.000000 4.579599 12.178854 3.087280 3.768836 8.595846 1.334744 0.000000 6.540948 13.876926 4.469747 4.080155 9.822950 2.169329 2.239470 0.000000 3.153413 10.253198 1.397214 1.397639 5.689959 2.455957 3.247543 4.306837 0.000000 4.276277 11.902052 1.424504 2.291887 7.203269 3.469994 3.646868 4.465825 2.312115 0.000000 3.458303 10.364254 2.421012 2.361090 6.383944 1.437871 2.423362 3.566391 1.534578 3.427653 0.000000 4.957375 11.961255 2.294100 1.415326 6.795209 3.716811 4.354190 4.643480 2.267374 1.518592 3.509481 0.000000 2.734792 8.907786 2.405546 2.410690 4.165205 3.786691 4.586332 5.758471 1.526235 3.382067 2.504981 3.149972 0.000000 4.642318 12.079908 2.412375 3.613750 7.458549 4.893400 4.870993 5.832384 3.521742 1.508700 4.757230 2.546527 4.187133 0.000000 1.732901 7.792000 2.966066 3.717287 3.657359 4.562705 5.107542 6.660003 2.573490 4.154398 3.245442 4.290828 1.393393 4.655830 0.000000 3.997052 8.924813 3.563934 2.737460 3.612418 4.672621 5.671637 6.472249 2.523333 4.207226 3.435471 3.479053 1.392499 4.970005 2.373084 0.000000 2.654842 6.602766 4.296336 4.830588 2.409786 5.868993 6.463546 7.978703 3.851168 5.380059 4.491820 5.366570 2.432934 5.705991 1.386592 2.760032 0.000000 4.492367 7.922881 4.734179 4.112725 2.345505 5.950439 6.918904 7.815355 3.815049 5.422995 4.626958 4.735630 2.431126 5.972539 2.761468 1.382947 2.403717 0.000000 3.956492 6.684010 5.024705 4.982375 1.360886 6.457053 7.255387 8.482660 4.331362 5.915383 5.057087 5.545733 2.805893 6.288480 2.393305 2.389473 1.387417 1.385855 0.000000 5.765004 12.808427 3.801113 3.056745 8.628380 1.335958 2.185331 1.310329 3.295893 3.998289 2.494846 3.922312 4.654598 5.480388 5.640164 5.268695 6.901219 6.591394 7.305882 0.000000 5.863654 13.459367 4.041500 4.361203 9.737272 2.062833 1.307776 1.348624 4.204592 4.213738 3.447953 4.814241 5.649805 5.437194 6.316099 6.608446 7.678575 7.919105 8.386201 2.073890 0.000000 5.320992 4.488576 7.137880 7.309953 1.368810 8.474029 9.181870 10.579822 6.537737 8.135132 7.041962 7.889099 5.033134 8.371961 4.235266 4.714928 2.873341 3.552721 2.365775 9.407479 10.389011 0.000000 5.252633 3.987499 7.304749 7.488552 2.408343 8.230876 8.925781 10.356523 6.609924 8.449987 6.807851 8.264684 5.200297 8.864554 4.357801 5.027676 3.162249 4.044012 2.946161 9.188797 10.145700 1.389038 0.000000 6.181978 3.988123 8.107312 8.436147 2.356869 9.679924 10.311489 11.792304 7.657609 9.047362 8.262880 8.869862 6.155420 9.090013 5.265232 5.870727 3.880475 4.682864 3.489452 10.650869 11.538364 1.385950 2.410603 0.000000 6.055384 2.699425 8.396706 8.746108 3.661600 9.250739 9.849361 11.390062 7.780341 9.605833 7.860507 9.530791 6.426956 9.977529 5.457216 6.371664 4.300972 5.425286 4.282418 10.263853 11.095773 2.397840 1.385016 2.779509 0.000000 6.887195 2.700160 9.111840 9.575602 3.629914 10.567635 11.128656 12.716268 8.694815 10.143277 9.156213 10.066357 7.227949 10.187127 6.213844 7.059992 4.861062 5.919520 4.677110 11.597106 12.389831 2.398501 2.782249 1.386470 2.411469 0.000000 6.817467 1.731866 9.229009 9.701751 4.124291 10.362140 10.905545 12.520327 8.736788 10.383939 8.965731 10.351622 7.332718 10.581058 6.282940 7.262371 5.021390 6.217340 4.983485 11.410168 12.174379 2.756728 2.395618 2.394096 1.386739 1.385465 0.000000 4.910799 12.752479 2.062974 2.775073 8.198780 3.206472 3.142051 3.726051 2.906288 1.096868 3.617538 2.159369 4.220334 2.142854 5.001269 5.080925 6.298697 6.363228 6.883384 3.554493 3.431163 9.095378 9.316099 10.046027 10.441374 11.105665 11.273717 0.000000 2.803571 9.718534 2.728064 3.314899 6.290700 2.057923 2.564139 4.193789 2.176018 3.982389 1.087753 4.335416 2.754879 5.133635 3.003964 3.872672 4.214330 4.873703 5.010142 3.298370 3.779546 6.754301 6.394054 7.940684 7.317468 8.708878 8.419847 4.194489 0.000000 4.127767 10.230454 3.347486 2.621466 6.201623 2.066219 3.257198 3.926006 2.157838 4.246292 1.090042 3.979242 2.726398 5.605655 3.576733 3.262395 4.618442 4.368733 4.941795 2.691232 4.102178 6.872684 6.554128 8.173502 7.634236 9.067801 8.818859 4.477646 1.758566 0.000000 5.997438 12.997248 3.216037 2.046108 7.731442 4.087876 4.712204 4.501433 3.174047 2.193090 4.179606 1.089221 4.154969 3.118035 5.353401 4.333668 6.417815 5.585351 6.510755 3.944184 4.884667 8.870177 9.245704 9.862131 10.531864 11.082762 11.374574 2.391496 5.103411 4.559834 0.000000 5.083659 11.596417 2.824152 2.082629 6.215132 4.657900 5.323419 5.725977 2.768665 2.178464 4.198612 1.097362 3.125447 2.644527 4.188286 3.181651 5.049151 4.244368 5.067552 4.937289 5.876957 7.386118 7.927965 8.274999 9.225082 9.530830 9.945078 3.047693 4.939553 4.578343 1.776152 0.000000 4.539767 12.157204 2.710768 4.383698 7.951866 5.123854 4.825076 6.043924 4.033684 2.159196 5.074930 3.489105 4.720314 1.090165 4.944067 5.690848 6.016767 6.655465 6.792198 5.838167 5.416924 8.733645 9.163651 9.397416 10.178719 10.399441 10.747477 2.481823 5.262080 6.036259 4.054234 3.691727 0.000000 5.729445 13.059839 3.351820 4.120085 8.253710 5.541548 5.523491 6.150461 4.335159 2.141025 5.561893 2.828744 5.061521 1.091009 5.652648 5.675943 6.659787 6.684504 7.120342 5.916379 5.878251 9.242736 9.801780 9.932930 10.950448 11.076358 11.532911 2.478090 6.052049 6.355321 3.041846 2.877541 1.758418 0.000000 4.395633 11.346780 2.685273 3.791493 6.642535 5.426234 5.550553 6.619727 3.608644 2.160804 5.005421 2.796478 3.860652 1.091075 4.197505 4.517644 5.054802 5.332919 5.563712 6.097361 6.261531 7.573712 8.188094 8.205827 9.308324 9.332519 9.822950 3.062173 5.324344 5.765946 3.538604 2.478471 1.769495 1.767666 0.000000 4.871753 9.886650 3.841425 2.354153 4.465177 4.604734 5.724241 6.142538 2.703541 4.199228 3.575257 3.138609 2.140898 5.097391 3.359360 1.081055 3.840921 2.121416 3.360557 4.928535 6.486887 5.633703 5.940777 6.788578 7.298360 8.006791 8.217024 4.976133 4.263688 3.267478 3.782325 2.891749 5.940183 5.642916 4.766491 0.000000 2.756536 5.815198 4.970830 5.796533 2.687469 6.588189 7.035971 8.726594 4.712052 6.108328 5.246213 6.273389 3.403791 6.289863 2.139424 3.841940 1.082096 3.391033 2.155795 7.709039 8.299553 2.655973 2.881250 3.425828 3.761617 4.202923 4.329853 7.002176 4.786049 5.443290 7.346166 5.962431 6.448749 7.280689 5.614569 4.922905 0.000000 5.574270 8.234247 5.646580 4.716400 2.570033 6.724165 7.778085 8.467280 4.667848 6.189075 5.456837 5.303594 3.407211 6.731406 3.843543 2.144585 3.385698 1.082098 2.145475 7.216502 8.702181 3.838762 4.416272 4.886652 5.786936 6.153879 6.522896 7.118763 5.799783 5.064612 6.025604 4.726917 7.498990 7.336653 6.070522 2.444147 4.289270 0.000000 6.237224 12.849036 4.290043 2.955601 8.448944 2.126326 3.211566 2.138276 3.498935 4.421005 2.823581 3.959845 4.686994 5.923409 5.819076 5.016914 6.973073 6.304062 7.174833 1.078456 3.131757 9.298940 9.099903 10.579358 10.231103 11.571649 11.403349 4.132552 3.764172 2.632651 3.881487 4.880323 6.438930 6.300280 6.435556 4.500885 7.865849 6.790642 0.000000 6.490910 14.190815 4.758662 5.322477 10.646063 3.102987 2.088770 2.140044 5.129157 4.836601 4.435427 5.611226 6.567333 5.879918 7.134710 7.590864 8.506707 8.893231 9.296438 3.115525 1.079150 11.258446 11.009927 12.367080 11.909119 13.182355 12.958073 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4049382 0.0656816 0.0628615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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8.366698 2.383670 9.624789 10.189132 11.756919 7.552591 9.053506 8.221369 8.883275 6.053611 9.281742 5.126350 5.818490 3.748618 4.666093 3.439686 10.651868 11.438199 1.389342 2.424600 0.000000 6.150907 2.731240 8.581372 8.946794 3.681247 9.518349 10.047554 11.701753 7.973157 9.893294 8.120844 9.807381 6.590793 10.430907 5.569641 6.552930 4.363256 5.579613 4.371535 10.601151 11.333104 2.404555 1.391689 2.798086 0.000000 6.701918 2.729868 8.964128 9.533990 3.660909 10.539883 11.012285 12.706776 8.614962 10.150938 9.147973 10.091279 7.151876 10.362343 6.088413 7.044459 4.742994 5.938579 4.652834 11.634993 12.297788 2.404351 2.799006 1.393792 2.430159 0.000000 6.748671 1.766713 9.234964 9.774704 4.142638 10.474457 10.931012 12.664450 8.783761 10.517160 9.085489 10.491299 7.366132 10.877232 6.261117 7.339858 4.978814 6.299950 5.007802 11.594504 12.232943 2.753432 2.400256 2.399765 1.392724 1.390729 0.000000 4.995882 12.794920 2.076568 2.719566 8.293387 2.844198 2.936799 3.240895 2.828145 1.095770 3.382205 2.157783 4.221157 2.159081 5.056942 5.072410 6.379814 6.389167 6.946874 3.033734 3.127136 9.167614 9.515349 9.966626 10.609584 11.022972 11.301086 0.000000 2.760628 9.849071 2.789576 3.332179 6.318776 2.063916 2.561615 4.223905 2.182504 3.960671 1.086698 4.350405 2.753252 5.156861 2.975286 3.909042 4.200597 4.910078 5.021168 3.328853 3.798642 6.809862 6.627663 7.862639 7.550667 8.662721 8.506242 4.011990 0.000000 4.151784 10.516539 3.371550 2.577978 6.310066 2.078861 3.279685 3.974754 2.152481 4.156085 1.090394 3.935270 2.775544 5.581119 3.612578 3.365397 4.679812 4.482993 5.032495 2.734727 4.144275 7.042445 6.885496 8.239995 7.981098 9.182155 9.049570 4.197836 1.774131 0.000000 6.159444 13.155790 3.247105 2.054051 7.884488 4.018995 4.778460 4.358763 3.205761 2.199680 4.142386 1.089532 4.247025 3.120463 5.486722 4.401621 6.569295 5.679139 6.643076 3.733992 4.899691 9.023423 9.521365 9.878134 10.788259 11.109869 11.506168 2.421544 5.092744 4.459401 0.000000 5.259789 11.776458 2.756469 2.088740 6.436060 4.616114 5.354565 5.613309 2.792899 2.175927 4.206522 1.096212 3.254108 2.700989 4.363210 3.297895 5.257108 4.399823 5.265813 4.806950 5.856516 7.589326 8.256727 8.320188 9.521594 9.581563 10.105975 3.062286 4.961952 4.583586 1.793367 0.000000 4.839778 12.399464 2.692662 4.404495 8.331109 4.844503 4.555332 5.517463 4.063880 2.152419 4.985262 3.500606 4.899054 1.092510 5.236898 5.854894 6.373425 6.895979 7.118452 5.402857 4.982125 9.065386 9.623780 9.544980 10.589902 10.524893 10.996240 2.486266 5.223890 5.954381 4.059711 3.728937 0.000000 6.063984 13.400844 3.365610 4.168974 8.729635 5.288651 5.315215 5.608114 4.409460 2.144899 5.501892 2.865666 5.309633 1.094019 6.005946 5.919319 7.090675 7.015753 7.537439 5.462824 5.484394 9.671839 10.334929 10.198208 11.436891 11.319267 11.878375 2.502921 6.043118 6.287476 3.047834 2.988325 1.771380 0.000000 4.814319 11.735322 2.666150 3.863990 7.170604 5.312027 5.451682 6.281503 3.730900 2.154938 5.064660 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3.856280 2.157563 3.393740 1.083171 2.144977 7.374260 8.848993 3.908585 4.555765 4.910152 5.937630 6.215842 6.629121 7.144431 5.854422 5.202806 6.112837 4.871559 7.724466 7.656997 6.417745 2.477678 4.290596 0.000000 6.229982 13.169252 4.179181 2.861996 8.583585 2.131928 3.236697 2.154200 3.455883 4.049296 2.846016 3.692355 4.721962 5.518737 5.844565 5.122526 7.037226 6.436201 7.281421 1.078132 3.160165 9.494125 9.479268 10.642665 10.630011 11.686074 11.662569 3.562835 3.804443 2.690481 3.525860 4.678179 5.987916 5.798822 6.142117 4.620197 7.918886 6.966428 0.000000 6.419384 14.211986 4.818811 5.485176 10.712096 3.136685 2.101555 2.155711 5.212755 4.717561 4.480088 5.646576 6.629196 5.562640 7.138658 7.705830 8.514889 8.997174 9.349537 3.144608 1.079434 11.305930 11.237979 12.226120 12.107334 13.037960 12.966916 3.740597 4.652098 5.180893 5.699529 6.669357 5.255501 5.860927 6.528104 7.646613 9.035060 9.845717 4.173858 0.000000 5.220795 4.885666 7.170758 7.148762 2.655775 7.839176 8.562125 9.980527 6.317434 8.421141 6.411248 8.149934 4.958635 9.173963 4.241402 4.761730 3.198629 3.869864 2.949146 8.801254 9.785557 2.150332 1.083427 3.401873 2.154571 3.882352 3.388724 9.091491 6.006065 6.105986 9.055873 7.941589 9.470453 10.129573 8.701350 5.628070 3.105044 4.232497 8.711492 10.656463 0.000000 6.286291 4.889226 7.935389 8.365775 2.596028 9.863169 10.430436 11.937306 7.644244 8.927214 8.492921 8.723129 6.163468 9.016356 5.335778 5.856707 4.024127 4.707089 3.615981 10.848066 11.643625 2.143122 3.399633 1.083259 3.881196 2.159566 3.389911 9.902931 8.223178 8.568095 9.701467 8.051099 9.321615 9.874678 8.141974 6.747076 3.653571 4.878045 10.823762 12.425970 4.285863 0.000000 6.540741 2.870782 9.057672 9.395048 4.564078 9.703837 10.208088 11.866734 8.391737 10.410524 8.345284 10.354237 7.096905 11.041343 6.094162 7.123835 5.022818 6.246958 5.116848 10.786038 11.484544 3.389776 2.151725 3.880820 1.082756 3.409463 2.155772 11.047303 7.711951 8.148745 11.314661 10.162904 11.163793 12.063445 10.554100 8.052582 4.423154 6.620724 10.828809 12.241766 2.488316 4.963947 0.000000 7.433112 2.869352 9.687773 10.364229 4.534471 11.417251 11.835225 13.569987 9.444806 10.836884 10.048614 10.823260 7.997978 10.922362 6.913491 7.908696 5.596040 6.806255 5.536829 12.527933 13.120256 3.389025 3.881577 2.153925 3.409669 1.082588 2.153902 11.738004 9.556215 10.140789 11.849820 10.259302 11.049907 11.861470 10.108191 8.881535 4.835090 7.057810 12.605881 13.826209 4.964934 2.495953 4.301354 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4110395 0.0642466 0.0614133 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2676.7399616733 44 44 44 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 -0.0506338838 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 739 A 712 A 712 1142 739 105 105 2682.6949562067 44 44 44 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 -0.0511081447 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 739 A 712 A 712 1142 739 105 105 2683.6857549586 44 44 44 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 -0.0512446569 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 739 A 712 A 712 1142 739 105 105 2682.1257607750 44 44 44 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 -0.0512636809 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 739 A 712 A 712 1142 739 105 105 2683.6820987312 44 44 44 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 -0.0513311284 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 739 A 712 A 712 1142 739 105 105 2685.7468786120 44 44 44 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 -0.0515452148 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 739 A 712 A 712 1142 739 105 105 2685.9734610901 44 44 44 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 -0.0516129153 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 739 A 712 A 712 1142 739 105 105 2684.6741761569 44 44 44 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 -0.0515426002 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 739 A 712 A 712 1142 739 105 105 2684.3264913300 44 44 44 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 -0.0516166573 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 739 A 712 A 712 1142 739 105 105 2684.6348430490 44 44 44 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 -0.0516731079 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 739 A 712 A 712 1142 739 105 105 2684.6070454754 44 44 44 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 -0.0516731625 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 739 A 712 A 712 1142 739 105 105 2684.8544022117 44 44 44 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 -0.0516995876 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 739 A 712 A 712 1142 739 105 105 2685.2639569467 44 44 44 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 -0.0517585704 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 739 A 712 A 712 1142 739 105 105 2685.0285490772 44 44 44 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 -0.0517002694 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 739 A 712 A 712 1142 739 105 105 2685.3751558237 44 44 44 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 -0.0517120591 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 739 A 712 A 712 1142 739 105 105 2685.4174293104 44 44 44 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 -0.0516965944 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 739 A 712 A 712 1142 739 105 105 2685.2682439468 44 44 44 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 -0.0516442972 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 739 A 712 A 712 1142 739 105 105 2685.1815860048 44 44 44 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 -0.0516562897 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 739 A 712 A 712 1142 739 105 105 2685.0249826121 44 44 44 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 -0.0516378829 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 739 A 712 A 712 1142 739 105 105 2685.1697162675 44 44 44 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 -0.0516534720 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 739 A 712 A 712 1142 739 105 105 2685.2253914972 44 44 44 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 -0.0516375600 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 739 A 712 A 712 1142 739 105 105 2685.5388662385 44 44 44 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 -0.0516226484 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 739 A 712 A 712 1142 739 105 105 2685.2928081100 44 44 44 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 -0.0516434135 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 739 A 712 A 712 1142 739 105 105 2686.5878514306 44 44 44 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 -0.0515619501 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 739 A 712 A 712 1142 739 105 105 2686.0224923127 44 44 44 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 -0.0516969705 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 739 A 712 A 712 1142 739 105 105 2685.4629929338 44 44 44 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 -0.0516606129 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 739 A 712 A 712 1142 739 105 105 2685.3672721281 44 44 44 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 -0.0516509182 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 739 A 712 A 712 1142 739 105 105 2685.5467082218 44 44 44 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 -0.0516325109 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 739 A 712 A 712 1142 739 105 105 2685.8709049774 44 44 44 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 -0.0516896878 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 739 A 712 A 712 1142 739 105 105 2685.5615530481 44 44 44 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 -0.0516638991 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 739 A 712 A 712 1142 739 105 105 2685.4397362350 44 44 44 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 -0.0516551518 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 739 A 712 A 712 1142 739 105 105 2686.1153607492 44 44 44 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 -0.0516479141 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 739 A 712 A 712 1142 739 105 105 2687.4292335780 44 44 44 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 -0.0516528376 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 739 A 712 A 712 1142 739 105 105 2685.7340072051 44 44 44 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 -0.0516531075 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 739 A 712 A 712 1142 739 105 105 2685.9648175738 44 44 44 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 -0.0516565468 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 739 A 712 A 712 1142 739 105 105 2685.5888929455 44 44 44 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 -0.0516408377 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 739 A 712 A 712 1142 739 105 105 2686.2355426443 44 44 44 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 -0.0516838449 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 739 A 712 A 712 1142 739 105 105 2685.7924161661 44 44 44 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 -0.0516495850 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 739 A 712 A 712 1142 739 105 105 2685.4299625708 44 44 44 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 -0.0516521093 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 739 A 712 A 712 1142 739 105 105 2685.7144024112 44 44 44 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 -0.0516577376 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 739 A 712 A 712 1142 739 105 105 2685.6605588364 44 44 44 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 -0.0516499970 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 739 A 712 A 712 1142 739 105 105 2685.6902858574 44 44 44 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 -0.0516538328 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 739 A 712 A 712 1142 739 105 105 2685.6943709964 44 44 44 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 -0.0516544360 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 739 A 712 A 712 1142 739 105 105 2685.6904507807 44 44 44 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 -0.0516538568 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= 712 RedAO= T EigKep= 1.44D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.53D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37870845168 -2044.63011844939 -0.251409997710 -2044.93498834888 -0.304869899489 -2044.95657647416 -0.021588125280 -2044.96858201001 -0.012005535854 -2044.96900611158 -0.000424101569 -2044.96906802740 -0.000061915816 -2044.96907095854 -0.000002931142 -2044.96907122643 -0.000000267884 -2044.96907127135 -0.000000044924 -2044.96907127377 -0.000000002417 -2044.96907127437 -0.000000000599 -2044.96907127450 -0.000000000129 -2044.96907127452 -0.000000000019 -2044.96907127462 -0.000000000107 -2044.96907127 15 2.039018824732e+03 -1.022527104290e+04 3.432954336530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 6.52066733e-01 1.84366323e+00 -8.58144302e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000265394 0.001189816 0.016343396 -0.013539870 0.001814800 0.007218974 -0.000974321 -0.003758773 0.014119081 0.003970091 0.008846726 -0.012188816 -0.000441870 -0.006595842 -0.010648032 -0.008696101 -0.000710092 -0.008800976 -0.005136437 -0.005498576 0.017402483 0.013984773 0.006042693 -0.002134402 -0.012590514 0.006482824 -0.002415993 0.011510524 -0.006057293 -0.001066893 -0.007987337 0.003422906 -0.000362673 0.007740398 -0.008932108 -0.003952155 0.000058233 -0.000168050 -0.000741420 0.000458069 -0.003878291 0.001912839 -0.001766310 -0.000691826 -0.006452466 0.002719677 0.001045152 -0.004560852 -0.003205608 -0.002313695 0.003489356 0.000677759 -0.000488803 -0.004624466 0.006266510 0.003754085 0.001974050 -0.003490170 0.002963783 -0.015945668 0.012437478 0.002949310 0.012883706 -0.006296707 0.000365468 0.004494056 0.001734762 0.004675595 -0.001041260 0.000429854 -0.004384010 -0.001793127 -0.000608096 0.004956497 0.001190609 -0.002492144 -0.004569715 0.000498451 0.006790630 -0.000950239 -0.003763167 -0.001236149 0.001793986 -0.000038074 0.000414125 -0.001609366 0.000557886 0.000934647 -0.001051956 -0.001585830 0.000412632 0.001383490 -0.000084045 -0.002087182 0.000534136 0.000647623 -0.000463367 0.001161068 0.001938443 0.002240581 -0.000480011 -0.001218220 -0.002012891 0.000294286 -0.000917065 0.001786232 0.000378146 0.000685833 -0.000519106 0.000108837 -0.000954916 -0.001517375 -0.000483188 -0.000467050 -0.000639126 -0.000796910 -0.000068491 0.000230978 -0.000086295 0.000491716 0.001543042 -0.000782210 -0.000409864 0.001517498 -0.000095142 -0.000575850 -0.000899122 0.000684004 0.000533786 -0.000993298 -0.000465217 0.000429481 0.017402483 0.005194943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97482968728 -2044.97487587520 -0.000046187923 -2044.97487601735 -0.000000142149 -2044.97487632948 -0.000000312128 -2044.97487633692 -0.000000007445 -2044.97487633933 -0.000000002406 -2044.97487633954 -0.000000000214 -2044.97487633963 -0.000000000093 -2044.97487633986 -0.000000000226 -2044.97487633975 0.000000000110 -2044.97487634 10 2.038179964620e+03 -1.017941821265e+04 3.410628569003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT308864.900S Tue Jul 6 21:13:54 2021 5.17162355e-01 1.96736773e+00 -6.49064420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9748763 3.571E-9 4.443E-5 -10.7875428,8.0275767,2.7599661,-14.9392503,-6.2104332,-3.2662685 C01 [X(C19H17Cl2N3O3)] -0.1916877 -0.9533338 -1.9009702 -0.000108679 0.000031094 -0.000042011 0.000058598 0.000005635 -0.000008285 0.000027795 0.000008598 -0.000037266 0.000038733 0.000017868 0.000073584 0.000038291 0.000009568 -0.000057856 0.000022708 0.000029665 -0.000058671 0.000151315 0.000007303 -0.000114210 -0.000059086 -0.000042215 0.000018486 -0.000057765 -0.000028939 0.000030523 0.000061309 -0.000110203 -0.000099646 0.000102165 -0.000008181 0.000023247 0.000010052 0.000034814 0.000115962 0.000049140 0.000005338 0.000048036 -0.000007875 0.000071952 -0.000027189 -0.000009685 -0.000016268 -0.000053987 -0.000031935 -0.000006915 0.000004473 0.000012811 -0.000014864 0.000020121 0.000001896 0.000022013 0.000044902 0.000018437 0.000048264 -0.000000299 -0.000085885 -0.000013448 0.000183814 -0.000116702 0.000019138 -0.000059640 -0.000105354 -0.000055879 0.000048101 0.000004139 -0.000041680 -0.000026220 0.000028741 0.000054891 0.000009531 -0.000043859 -0.000007688 0.000021357 -0.000050868 0.000019606 0.000017553 0.000078077 -0.000016213 -0.000030167 -0.000007277 0.000009255 -0.000018883 -0.000007220 0.000020168 -0.000025520 -0.000004532 -0.000000901 -0.000002310 -0.000011991 -0.000022312 -0.000025822 -0.000009364 -0.000008233 0.000005604 0.000006426 -0.000010190 -0.000014098 -0.000012669 -0.000005754 0.000003708 0.000015919 -0.000000975 0.000004700 -0.000017645 0.000007317 -0.000002368 0.000018529 0.000027188 0.000018572 0.000002587 0.000002978 0.000003948 0.000002025 0.000010477 -0.000005553 0.000011664 -0.000000718 0.000001502 0.000007996 -0.000039725 -0.000002660 0.000003537 0.000007343 0.000005027 -0.000006634 -0.000028100 0.000003655 -0.000017869 0.000008928 0.000006256 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES20 PAULAPLA Optimization difenoconazole_RR CONF91 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF91 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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/difenoconazole_RR/octanol/CONF91/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 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7689 1.7667 1.4215 1.449 1.423 1.4367 1.3773 1.3907 1.3607 1.4523 1.3463 1.3211 1.3252 1.3628 1.5437 1.5326 1.5202 1.5116 1.0958 1.0867 1.0904 1.0895 1.0962 1.4002 1.4002 1.0925 1.094 1.0933 1.3923 1.3876 1.0818 1.3924 1.0812 1.3922 1.0832 1.0781 1.0794 1.3927 1.3893 1.3917 1.0834 1.3938 1.0833 1.3927 1.0828 1.3907 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0736 107.7227 119.6964 121.6712 109.5086 128.5957 102.7765 102.9182 106.5228 111.9149 109.9826 106.3389 111.3239 110.6449 101.4276 109.4324 108.579 115.9467 110.092 110.7902 111.5831 107.8887 108.8526 110.9434 108.372 109.1566 102.4606 108.0129 110.3855 113.8739 111.5117 110.2661 124.1677 119.086 116.7367 110.4549 109.7684 110.6107 108.2179 108.848 108.8867 122.0232 115.7162 122.2602 122.3179 118.3935 119.2883 119.0574 120.1446 120.7978 119.2262 121.1793 119.5943 122.8481 116.7152 120.3989 110.1959 122.7434 127.0607 114.599 121.8776 123.5219 120.5748 118.0583 121.2705 119.4424 120.0348 120.5229 119.5147 119.654 120.8312 119.0912 120.3057 120.6014 119.0438 120.3478 120.6079 119.1722 119.1922 121.6355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 7.1104 -108.7151 127.872 -26.0566 -149.0582 89.8999 16.5834 136.0985 -103.3141 -32.2143 -152.7253 86.6505 22.2301 -160.0007 63.6162 -119.9089 175.3742 0.3788 -93.4405 28.6738 147.0058 80.5202 -157.3654 -39.0334 -0.4501 179.5778 -174.9991 5.0288 -0.195 179.3773 0.3063 -179.7231 -0.0632 -179.6276 53.4884 -66.8496 173.3259 -62.4488 177.2132 57.3887 176.527 56.189 -63.6355 52.8142 -128.3513 170.641 -10.5245 -71.3381 107.4964 34.8065 151.1738 -83.2632 153.2198 -90.4129 35.1502 -80.0318 36.3355 161.8985 -62.1308 178.6194 58.4435 -176.0415 64.7087 -55.4672 57.5608 -61.6889 178.1351 -0.9796 179.2475 -179.8391 0.3879 -179.049 0.748 -0.1288 179.6682 179.6021 -0.5843 -0.6116 179.202 0.1008 179.9408 -179.6945 0.1455 178.2576 0.5679 -1.5548 -179.2445 -178.1482 -0.321 2.0093 179.8364 176.7476 -3.2948 0.3872 -179.6551 -176.4723 3.4551 -0.0232 179.9042 -0.4042 -179.9312 179.6383 0.1113 -0.3139 179.9479 179.7595 0.0214 -179.8253 0.0672 -0.2997 179.5928 -179.8129 0.2946 -0.0754 -179.9679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00004 0.00250 0.00376 0.00453 0.00522 0.00751 0.00794 0.00857 0.01105 0.01226 0.01681 0.01730 0.01747 0.01784 0.01825 0.02033 0.02123 0.02318 0.02333 0.02364 0.02530 0.02661 0.02712 0.02754 0.02941 0.02989 0.03062 0.03496 0.03626 0.03646 0.04202 0.04232 0.04425 0.04481 0.04745 0.05151 0.05283 0.05771 0.06047 0.07159 0.07298 0.08362 0.08955 0.09371 0.09850 0.10414 0.10741 0.10834 0.10926 0.11103 0.11557 0.11608 0.11658 0.11717 0.11904 0.12180 0.12279 0.12435 0.14801 0.14892 0.15406 0.15690 0.15883 0.17406 0.17444 0.17807 0.18116 0.19297 0.19493 0.19775 0.20548 0.20830 0.21455 0.21722 0.21893 0.23304 0.23655 0.24158 0.24540 0.25016 0.25078 0.25537 0.28075 0.29089 0.29596 0.29917 0.30421 0.30515 0.31901 0.32708 0.33293 0.33432 0.33535 0.33706 0.34250 0.34367 0.34403 0.34915 0.35253 0.35864 0.35909 0.36097 0.36115 0.36196 0.36228 0.36459 0.36496 0.36902 0.37309 0.38144 0.38648 0.40429 0.40618 0.41252 0.43076 0.44228 0.44408 0.45731 0.46490 0.46741 0.48249 0.49812 0.50782 0.50993 0.51717 0.55695 Angle between NR and scaled steps= 3.33 degrees. Angle between quadratic step and forces= 81.24 degrees. 1 2 3 4 0.10500877 0.00638370 0.00002223 0.00000000 0.00270854 0.00000997 0.00000596 0.00000596 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 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34283 3.33860 2.68621 2.73824 2.68899 2.71489 2.60279 2.62800 2.57135 2.74451 2.54417 2.49644 2.50425 2.57527 2.91724 2.89619 2.87267 2.85658 2.07071 2.05356 2.06055 2.05892 2.07154 2.64603 2.64608 2.06454 2.06740 2.06596 2.63105 2.62224 2.04428 2.63121 2.04320 2.63087 2.04690 2.03737 2.03984 2.63183 2.62548 2.62991 2.04738 2.63389 2.04706 2.63187 2.04611 2.62810 2.04579 1.90369 1.88012 2.08910 2.12356 1.91129 2.24442 1.79379 1.79626 1.85917 1.95328 1.91956 1.85596 1.94297 1.93112 1.77025 1.90996 1.89506 2.02365 1.92147 1.93365 1.94749 1.88301 1.89984 1.93633 1.89145 1.90514 1.78827 1.88518 1.92659 1.98747 1.94625 1.92451 2.16714 2.07844 2.03744 1.92780 1.91582 1.93052 1.88876 1.89976 1.90043 2.12971 2.01963 2.13384 2.13485 2.06636 2.08197 2.07794 2.09692 2.10832 2.08089 2.11498 2.08731 2.14410 2.03707 2.10136 1.92328 2.14228 2.21763 2.00013 2.12716 2.15586 2.10443 2.06051 2.11657 2.08466 2.09500 2.10352 2.08593 2.08836 2.10890 2.07853 2.09973 2.10489 2.07771 2.10047 2.10501 2.07995 2.08030 2.12294 0.12410 -1.89744 2.23179 -0.45477 -2.60156 1.56905 0.28943 2.37537 -1.80317 -0.56225 -2.66556 1.51234 0.38799 -2.79254 1.11031 -2.09280 3.06086 0.00661 -1.63084 0.50045 2.56574 1.40534 -2.74654 -0.68126 -0.00786 3.13422 -3.05431 0.08777 -0.00340 3.13072 0.00535 -3.13676 -0.00110 -3.13509 0.93355 -1.16675 3.02511 -1.08994 3.09295 1.00162 3.08098 0.98068 -1.11065 0.92178 -2.24015 2.97825 -0.18369 -1.24508 1.87617 0.60749 2.63848 -1.45322 2.67419 -1.57800 0.61349 -1.39682 0.63417 2.82566 -1.08439 3.11750 1.02003 -3.07250 1.12938 -0.96809 1.00463 -1.07667 3.10904 -0.01710 3.12846 -3.13878 0.00677 -3.12499 0.01306 -0.00225 3.13580 3.13465 -0.01020 -0.01067 3.12767 0.00176 3.14056 -3.13626 0.00254 3.11118 0.00991 -0.02714 -3.12841 -3.10927 -0.00560 0.03507 3.13874 3.08483 -0.05751 0.00676 -3.13557 -3.08002 0.06030 -0.00041 3.13992 -0.00706 -3.14039 3.13528 0.00194 -0.00548 3.14068 3.13740 0.00037 -3.13854 0.00117 -0.00523 3.13449 -3.13833 0.00514 -0.00132 -3.14103 -0.00005 -0.00005 0.00002 0.00007 -0.00003 -0.00001 0.00004 0.00005 -0.00008 -0.00007 -0.00016 -0.00013 -0.00007 -0.00009 0.00000 0.00005 -0.00012 -0.00006 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 -0.00005 -0.00000 0.00001 0.00001 -0.00008 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 -0.00008 -0.00002 -0.00007 0.00000 0.00000 0.00004 -0.00009 0.00002 -0.00003 0.00002 0.00003 -0.00002 -0.00005 0.00004 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00008 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00018 -0.00009 -0.00009 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00013 -0.00017 0.00004 0.00004 -0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00009 0.00008 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 -0.00000 0.00005 -0.00001 -0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00001 0.00001 0.00003 0.00003 0.00001 0.00003 0.00004 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00008 0.00008 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00004 0.00006 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00005 -0.00003 0.00005 0.00003 0.00003 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-3.11382 -0.00020 0.02827 -3.14130 3.09270 -0.04984 0.00740 -3.13515 -3.08750 0.05445 -0.00140 3.14055 -0.00627 -3.14060 3.13628 0.00195 -0.00555 3.14015 3.13569 -0.00180 -3.14027 -0.00071 -0.00595 3.13361 -3.13697 0.00666 0.00052 -3.13904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000039 0.499196 0.107413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.695652e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.6904507807 44 44 44 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 -0.0516538568 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.036492 0.000000 3.054322 10.725950 0.000000 4.607162 11.399334 2.279453 0.000000 5.113554 5.909140 6.387310 6.324747 0.000000 4.456382 11.873548 2.871936 2.850321 7.867486 0.000000 4.516022 12.225904 3.174917 3.913579 8.651916 1.360700 0.000000 6.498986 14.060626 4.429899 4.147184 9.929768 2.191021 2.258574 0.000000 3.207429 10.336117 1.421483 1.422952 5.722042 2.478273 3.328578 4.335113 0.000000 4.477071 12.051130 1.449016 2.305923 7.400134 3.296110 3.579200 4.165746 2.338042 0.000000 3.452675 10.528041 2.458000 2.375676 6.443556 1.452330 2.456814 3.604309 1.543737 3.360338 0.000000 5.130238 12.125961 2.298555 1.436655 6.965498 3.664214 4.408676 4.520546 2.309410 1.520151 3.500524 0.000000 2.777883 8.976010 2.420422 2.441250 4.191697 3.821385 4.639227 5.811782 1.532596 3.496009 2.529883 3.264291 0.000000 4.978892 12.374628 2.417055 3.664392 7.874753 4.689855 4.705232 5.394195 3.600183 1.511637 4.729247 2.570359 4.423434 0.000000 1.768949 7.797653 3.020371 3.764977 3.682848 4.565234 5.106953 6.676105 2.592277 4.331064 3.249050 4.444142 1.400220 4.997499 0.000000 4.046521 9.044490 3.549014 2.742595 3.631609 4.757820 5.770463 6.590343 2.529030 4.291825 3.500191 3.567165 1.400247 5.184505 2.384422 0.000000 2.684215 6.590305 4.343591 4.877013 2.432325 5.889294 6.468317 8.017913 3.873570 5.577141 4.511774 5.536744 2.445455 6.105045 1.392289 2.774311 0.000000 4.539859 8.046704 4.728761 4.124313 2.357825 6.036444 7.006037 7.940382 3.826906 5.544029 4.692858 4.849001 2.442080 6.260285 2.773137 1.387630 2.416341 0.000000 3.993045 6.743694 5.044137 5.011199 1.377337 6.510885 7.298493 8.567793 4.347627 6.085880 5.100053 5.697121 2.816156 6.659576 2.400054 2.397961 1.392374 1.392197 0.000000 5.741744 13.041446 3.740021 3.061214 8.738599 1.346318 2.210797 1.325190 3.293968 3.687307 2.522171 3.755781 4.697866 5.111478 5.658617 5.375605 6.947710 6.710583 7.393124 0.000000 5.804954 13.541071 4.078945 4.500456 9.817609 2.095653 1.321060 1.362773 4.275996 4.048726 3.492317 4.813605 5.711362 5.116035 6.326057 6.725590 7.699185 8.030040 8.450893 2.102557 0.000000 5.320038 4.520145 7.164746 7.373481 1.390678 8.568243 9.229359 10.708074 6.582659 8.311943 7.133268 8.054940 5.069033 8.745418 4.239374 4.773527 2.858766 3.616202 2.393505 9.555462 10.465367 0.000000 5.399677 4.024752 7.517978 7.698205 2.417433 8.503276 9.147615 10.671761 6.819772 8.771090 7.070154 8.566017 5.387278 9.364938 4.507058 5.219016 3.263686 4.204763 3.054601 9.520619 10.403513 1.392707 0.000000 6.011045 4.025140 7.944343 8.366698 2.383670 9.624789 10.189132 11.756919 7.552591 9.053506 8.221369 8.883275 6.053611 9.281742 5.126350 5.818490 3.748618 4.666093 3.439686 10.651868 11.438199 1.389342 2.424600 0.000000 6.150907 2.731240 8.581372 8.946794 3.681247 9.518349 10.047554 11.701753 7.973157 9.893294 8.120844 9.807381 6.590793 10.430907 5.569641 6.552930 4.363256 5.579613 4.371535 10.601151 11.333104 2.404555 1.391689 2.798086 0.000000 6.701918 2.729868 8.964128 9.533990 3.660909 10.539883 11.012285 12.706776 8.614962 10.150938 9.147973 10.091279 7.151876 10.362343 6.088413 7.044459 4.742994 5.938579 4.652834 11.634993 12.297788 2.404351 2.799006 1.393792 2.430159 0.000000 6.748671 1.766713 9.234964 9.774704 4.142638 10.474457 10.931012 12.664450 8.783761 10.517160 9.085489 10.491299 7.366132 10.877232 6.261117 7.339858 4.978814 6.299950 5.007802 11.594504 12.232943 2.753432 2.400256 2.399765 1.392724 1.390729 0.000000 4.995882 12.794920 2.076568 2.719566 8.293387 2.844198 2.936799 3.240895 2.828145 1.095770 3.382205 2.157783 4.221157 2.159081 5.056942 5.072410 6.379814 6.389167 6.946874 3.033734 3.127136 9.167614 9.515349 9.966626 10.609584 11.022972 11.301086 0.000000 2.760628 9.849071 2.789576 3.332179 6.318776 2.063916 2.561615 4.223905 2.182504 3.960671 1.086698 4.350405 2.753252 5.156861 2.975286 3.909042 4.200597 4.910078 5.021168 3.328853 3.798642 6.809862 6.627663 7.862639 7.550667 8.662721 8.506242 4.011990 0.000000 4.151784 10.516539 3.371550 2.577978 6.310066 2.078861 3.279685 3.974754 2.152481 4.156085 1.090394 3.935270 2.775544 5.581119 3.612578 3.365397 4.679812 4.482993 5.032495 2.734727 4.144275 7.042445 6.885496 8.239995 7.981098 9.182155 9.049570 4.197836 1.774131 0.000000 6.159444 13.155790 3.247105 2.054051 7.884488 4.018995 4.778460 4.358763 3.205761 2.199680 4.142386 1.089532 4.247025 3.120463 5.486722 4.401621 6.569295 5.679139 6.643076 3.733992 4.899691 9.023423 9.521365 9.878134 10.788259 11.109869 11.506168 2.421544 5.092744 4.459401 0.000000 5.259789 11.776458 2.756469 2.088740 6.436060 4.616114 5.354565 5.613309 2.792899 2.175927 4.206522 1.096212 3.254108 2.700989 4.363210 3.297895 5.257108 4.399823 5.265813 4.806950 5.856516 7.589326 8.256727 8.320188 9.521594 9.581563 10.105975 3.062286 4.961952 4.583586 1.793367 0.000000 4.839778 12.399464 2.692662 4.404495 8.331109 4.844503 4.555332 5.517463 4.063880 2.152419 4.985262 3.500606 4.899054 1.092510 5.236898 5.854894 6.373425 6.895979 7.118452 5.402857 4.982125 9.065386 9.623780 9.544980 10.589902 10.524893 10.996240 2.486266 5.223890 5.954381 4.059711 3.728937 0.000000 6.063984 13.400844 3.365610 4.168974 8.729635 5.288651 5.315215 5.608114 4.409460 2.144899 5.501892 2.865666 5.309633 1.094019 6.005946 5.919319 7.090675 7.015753 7.537439 5.462824 5.484394 9.671839 10.334929 10.198208 11.436891 11.319267 11.878375 2.502921 6.043118 6.287476 3.047834 2.988325 1.771380 0.000000 4.814319 11.735322 2.666150 3.863990 7.170604 5.312027 5.451682 6.281503 3.730900 2.154938 5.064660 2.809191 4.176025 1.093259 4.642075 4.806294 5.571807 5.711507 6.046792 5.834009 6.018510 8.053816 8.795877 8.491324 9.864544 9.599460 10.216805 3.068410 5.435567 5.852370 3.521207 2.511144 1.777784 1.779441 0.000000 4.912813 10.045424 3.787494 2.316264 4.492502 4.704099 5.845060 6.284772 2.687836 4.204109 3.643258 3.150599 2.138122 5.199601 3.365191 1.081784 3.856091 2.136464 3.376575 5.052969 6.630158 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8.492921 8.723129 6.163468 9.016356 5.335778 5.856707 4.024127 4.707089 3.615981 10.848066 11.643625 2.143122 3.399633 1.083259 3.881196 2.159566 3.389911 9.902931 8.223178 8.568095 9.701467 8.051099 9.321615 9.874678 8.141974 6.747076 3.653571 4.878045 10.823762 12.425970 4.285863 0.000000 6.540741 2.870782 9.057672 9.395048 4.564078 9.703837 10.208088 11.866734 8.391737 10.410524 8.345284 10.354237 7.096905 11.041343 6.094162 7.123835 5.022818 6.246958 5.116848 10.786038 11.484544 3.389776 2.151725 3.880820 1.082756 3.409463 2.155772 11.047303 7.711951 8.148745 11.314661 10.162904 11.163793 12.063445 10.554100 8.052582 4.423154 6.620724 10.828809 12.241766 2.488316 4.963947 0.000000 7.433112 2.869352 9.687773 10.364229 4.534471 11.417251 11.835225 13.569987 9.444806 10.836884 10.048614 10.823260 7.997978 10.922362 6.913491 7.908696 5.596040 6.806255 5.536829 12.527933 13.120256 3.389025 3.881577 2.153925 3.409669 1.082588 2.153902 11.738004 9.556215 10.140789 11.849820 10.259302 11.049907 11.861470 10.108191 8.881535 4.835090 7.057810 12.605881 13.826209 4.964934 2.495953 4.301354 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4110395 0.0642466 0.0614133 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= 712 RedAO= T EigKep= 1.44D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.53D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97487633950 -2044.97487634 1 2.038179964923e+03 -1.017941821017e+04 3.410628566224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13680 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.35D+02 8.11D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 6.03D+01 9.03D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.75D-01 5.03D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.42D-03 2.95D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.73D-06 1.86D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.34D-08 9.73D-06. 61 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 1.95D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.29D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.450 -16.594 341.074 20.978 -28.772 306.201 476.447 -20.464 397.967 30.129 -41.653 360.926 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT85880.800S Tue Jul 6 22:43:29 2021 5.17162201e-01 1.96736805e+00 -6.49064629e-01 4.58450425e+02 -1.65935837e+01 3.41074042e+02 2.09777938e+01 -2.87716527e+01 3.06201003e+02 -9.1101 -0.0023 -0.0017 -0.0016 1.5574 5.5416 9.6908 21.4355 30.0309 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF91 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 739 A 712 A 712 1142 739 105 105 2685.6904507807 44 44 44 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 -0.0516538568 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.036492 0.000000 3.054322 10.725950 0.000000 4.607162 11.399334 2.279453 0.000000 5.113554 5.909140 6.387310 6.324747 0.000000 4.456382 11.873548 2.871936 2.850321 7.867486 0.000000 4.516022 12.225904 3.174917 3.913579 8.651916 1.360700 0.000000 6.498986 14.060626 4.429899 4.147184 9.929768 2.191021 2.258574 0.000000 3.207429 10.336117 1.421483 1.422952 5.722042 2.478273 3.328578 4.335113 0.000000 4.477071 12.051130 1.449016 2.305923 7.400134 3.296110 3.579200 4.165746 2.338042 0.000000 3.452675 10.528041 2.458000 2.375676 6.443556 1.452330 2.456814 3.604309 1.543737 3.360338 0.000000 5.130238 12.125961 2.298555 1.436655 6.965498 3.664214 4.408676 4.520546 2.309410 1.520151 3.500524 0.000000 2.777883 8.976010 2.420422 2.441250 4.191697 3.821385 4.639227 5.811782 1.532596 3.496009 2.529883 3.264291 0.000000 4.978892 12.374628 2.417055 3.664392 7.874753 4.689855 4.705232 5.394195 3.600183 1.511637 4.729247 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4.500456 9.817609 2.095653 1.321060 1.362773 4.275996 4.048726 3.492317 4.813605 5.711362 5.116035 6.326057 6.725590 7.699185 8.030040 8.450893 2.102557 0.000000 5.320038 4.520145 7.164746 7.373481 1.390678 8.568243 9.229359 10.708074 6.582659 8.311943 7.133268 8.054940 5.069033 8.745418 4.239374 4.773527 2.858766 3.616202 2.393505 9.555462 10.465367 0.000000 5.399677 4.024752 7.517978 7.698205 2.417433 8.503276 9.147615 10.671761 6.819772 8.771090 7.070154 8.566017 5.387278 9.364938 4.507058 5.219016 3.263686 4.204763 3.054601 9.520619 10.403513 1.392707 0.000000 6.011045 4.025140 7.944343 8.366698 2.383670 9.624789 10.189132 11.756919 7.552591 9.053506 8.221369 8.883275 6.053611 9.281742 5.126350 5.818490 3.748618 4.666093 3.439686 10.651868 11.438199 1.389342 2.424600 0.000000 6.150907 2.731240 8.581372 8.946794 3.681247 9.518349 10.047554 11.701753 7.973157 9.893294 8.120844 9.807381 6.590793 10.430907 5.569641 6.552930 4.363256 5.579613 4.371535 10.601151 11.333104 2.404555 1.391689 2.798086 0.000000 6.701918 2.729868 8.964128 9.533990 3.660909 10.539883 11.012285 12.706776 8.614962 10.150938 9.147973 10.091279 7.151876 10.362343 6.088413 7.044459 4.742994 5.938579 4.652834 11.634993 12.297788 2.404351 2.799006 1.393792 2.430159 0.000000 6.748671 1.766713 9.234964 9.774704 4.142638 10.474457 10.931012 12.664450 8.783761 10.517160 9.085489 10.491299 7.366132 10.877232 6.261117 7.339858 4.978814 6.299950 5.007802 11.594504 12.232943 2.753432 2.400256 2.399765 1.392724 1.390729 0.000000 4.995882 12.794920 2.076568 2.719566 8.293387 2.844198 2.936799 3.240895 2.828145 1.095770 3.382205 2.157783 4.221157 2.159081 5.056942 5.072410 6.379814 6.389167 6.946874 3.033734 3.127136 9.167614 9.515349 9.966626 10.609584 11.022972 11.301086 0.000000 2.760628 9.849071 2.789576 3.332179 6.318776 2.063916 2.561615 4.223905 2.182504 3.960671 1.086698 4.350405 2.753252 5.156861 2.975286 3.909042 4.200597 4.910078 5.021168 3.328853 3.798642 6.809862 6.627663 7.862639 7.550667 8.662721 8.506242 4.011990 0.000000 4.151784 10.516539 3.371550 2.577978 6.310066 2.078861 3.279685 3.974754 2.152481 4.156085 1.090394 3.935270 2.775544 5.581119 3.612578 3.365397 4.679812 4.482993 5.032495 2.734727 4.144275 7.042445 6.885496 8.239995 7.981098 9.182155 9.049570 4.197836 1.774131 0.000000 6.159444 13.155790 3.247105 2.054051 7.884488 4.018995 4.778460 4.358763 3.205761 2.199680 4.142386 1.089532 4.247025 3.120463 5.486722 4.401621 6.569295 5.679139 6.643076 3.733992 4.899691 9.023423 9.521365 9.878134 10.788259 11.109869 11.506168 2.421544 5.092744 4.459401 0.000000 5.259789 11.776458 2.756469 2.088740 6.436060 4.616114 5.354565 5.613309 2.792899 2.175927 4.206522 1.096212 3.254108 2.700989 4.363210 3.297895 5.257108 4.399823 5.265813 4.806950 5.856516 7.589326 8.256727 8.320188 9.521594 9.581563 10.105975 3.062286 4.961952 4.583586 1.793367 0.000000 4.839778 12.399464 2.692662 4.404495 8.331109 4.844503 4.555332 5.517463 4.063880 2.152419 4.985262 3.500606 4.899054 1.092510 5.236898 5.854894 6.373425 6.895979 7.118452 5.402857 4.982125 9.065386 9.623780 9.544980 10.589902 10.524893 10.996240 2.486266 5.223890 5.954381 4.059711 3.728937 0.000000 6.063984 13.400844 3.365610 4.168974 8.729635 5.288651 5.315215 5.608114 4.409460 2.144899 5.501892 2.865666 5.309633 1.094019 6.005946 5.919319 7.090675 7.015753 7.537439 5.462824 5.484394 9.671839 10.334929 10.198208 11.436891 11.319267 11.878375 2.502921 6.043118 6.287476 3.047834 2.988325 1.771380 0.000000 4.814319 11.735322 2.666150 3.863990 7.170604 5.312027 5.451682 6.281503 3.730900 2.154938 5.064660 2.809191 4.176025 1.093259 4.642075 4.806294 5.571807 5.711507 6.046792 5.834009 6.018510 8.053816 8.795877 8.491324 9.864544 9.599460 10.216805 3.068410 5.435567 5.852370 3.521207 2.511144 1.777784 1.779441 0.000000 4.912813 10.045424 3.787494 2.316264 4.492502 4.704099 5.845060 6.284772 2.687836 4.204109 3.643258 3.150599 2.138122 5.199601 3.365191 1.081784 3.856091 2.136464 3.376575 5.052969 6.630158 5.713199 6.152757 6.762695 7.510598 8.022289 8.328521 4.908654 4.305890 3.373066 3.781049 2.921051 6.001762 5.771445 4.920243 0.000000 2.781978 5.723010 5.038035 5.851134 2.702864 6.593330 7.016355 8.744871 4.740288 6.332028 5.257062 6.459199 3.418599 6.733157 2.149289 3.855453 1.081216 3.399943 2.156235 7.740267 8.294114 2.590645 2.905406 3.249871 3.740147 4.020326 4.208615 7.111345 4.763345 5.493018 7.516254 6.184904 6.861907 7.759661 6.177982 4.937237 0.000000 5.622545 8.386061 5.635624 4.728627 2.562881 6.839191 7.893980 8.634176 4.686530 6.298222 5.542865 5.407265 3.424344 6.999875 3.856280 2.157563 3.393740 1.083171 2.144977 7.374260 8.848993 3.908585 4.555765 4.910152 5.937630 6.215842 6.629121 7.144431 5.854422 5.202806 6.112837 4.871559 7.724466 7.656997 6.417745 2.477678 4.290596 0.000000 6.229982 13.169252 4.179181 2.861996 8.583585 2.131928 3.236697 2.154200 3.455883 4.049296 2.846016 3.692355 4.721962 5.518737 5.844565 5.122526 7.037226 6.436201 7.281421 1.078132 3.160165 9.494125 9.479268 10.642665 10.630011 11.686074 11.662569 3.562835 3.804443 2.690481 3.525860 4.678179 5.987916 5.798822 6.142117 4.620197 7.918886 6.966428 0.000000 6.419384 14.211986 4.818811 5.485176 10.712096 3.136685 2.101555 2.155711 5.212755 4.717561 4.480088 5.646576 6.629196 5.562640 7.138658 7.705830 8.514889 8.997174 9.349537 3.144608 1.079434 11.305930 11.237979 12.226120 12.107334 13.037960 12.966916 3.740597 4.652098 5.180893 5.699529 6.669357 5.255501 5.860927 6.528104 7.646613 9.035060 9.845717 4.173858 0.000000 5.220795 4.885666 7.170758 7.148762 2.655775 7.839176 8.562125 9.980527 6.317434 8.421141 6.411248 8.149934 4.958635 9.173963 4.241402 4.761730 3.198629 3.869864 2.949146 8.801254 9.785557 2.150332 1.083427 3.401873 2.154571 3.882352 3.388724 9.091491 6.006065 6.105986 9.055873 7.941589 9.470453 10.129573 8.701350 5.628070 3.105044 4.232497 8.711492 10.656463 0.000000 6.286291 4.889226 7.935389 8.365775 2.596028 9.863169 10.430436 11.937306 7.644244 8.927214 8.492921 8.723129 6.163468 9.016356 5.335778 5.856707 4.024127 4.707089 3.615981 10.848066 11.643625 2.143122 3.399633 1.083259 3.881196 2.159566 3.389911 9.902931 8.223178 8.568095 9.701467 8.051099 9.321615 9.874678 8.141974 6.747076 3.653571 4.878045 10.823762 12.425970 4.285863 0.000000 6.540741 2.870782 9.057672 9.395048 4.564078 9.703837 10.208088 11.866734 8.391737 10.410524 8.345284 10.354237 7.096905 11.041343 6.094162 7.123835 5.022818 6.246958 5.116848 10.786038 11.484544 3.389776 2.151725 3.880820 1.082756 3.409463 2.155772 11.047303 7.711951 8.148745 11.314661 10.162904 11.163793 12.063445 10.554100 8.052582 4.423154 6.620724 10.828809 12.241766 2.488316 4.963947 0.000000 7.433112 2.869352 9.687773 10.364229 4.534471 11.417251 11.835225 13.569987 9.444806 10.836884 10.048614 10.823260 7.997978 10.922362 6.913491 7.908696 5.596040 6.806255 5.536829 12.527933 13.120256 3.389025 3.881577 2.153925 3.409669 1.082588 2.153902 11.738004 9.556215 10.140789 11.849820 10.259302 11.049907 11.861470 10.108191 8.881535 4.835090 7.057810 12.605881 13.826209 4.964934 2.495953 4.301354 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4110395 0.0642466 0.0614133 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= 712 RedAO= T EigKep= 1.44D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.53D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97487633981 -2044.97487634 1 2.038179964719e+03 -1.017941821149e+04 3.410628567750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT716.200S Tue Jul 6 22:44:18 2021 GINC-CIBELES20 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF91 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9748763 RMSD=5.072e-09 Dipole=-0.1916879,-0.9533337,-1.9009699 Quadrupole=-10.7875408,8.0275763,2.7599645,-14.9392516,-6.2104349,-3.2662694 PG=C01 [X(C19H17Cl2N3O3)] 0 0.2973800602 -0.0368412068 1.9813507943 0 -7.6293912302 -0.9424483635 1.0162755566 0 3.0748740577 -0.3182215807 0.7423059964 0 3.4268915769 0.4956717609 -1.3575906189 0 -2.5844270258 -1.3509476164 -2.0332161366 0 3.7362564697 2.4755705619 0.6693840678 0 4.0839707185 2.4240895371 1.9838992337 0 5.8159847713 3.1617607392 0.7360513073 0 2.5221449041 0.5250386858 -0.2597002983 0 4.4005038932 -0.7352232333 0.3318643045 0 2.4473925889 1.9961528215 0.2022095813 0 4.2918883795 -0.6377605451 -1.1812654808 0 1.135267929 0.0153097493 -0.6666400488 0 4.6892338125 -2.1112834483 0.886968357 0 0.0980081025 -0.2478509869 0.2363851881 0 0.8552197363 -0.1859041965 -2.0237614537 0 -1.1530589939 -0.6959830375 -0.1789202956 0 -0.3831807702 -0.6266755657 -2.4682846422 0 -1.3889051201 -0.8781186029 -1.5390336893 0 4.7833469256 2.9115968388 -0.0559122973 0 5.3356323451 2.8464571481 1.9717674077 0 -3.7405447421 -1.2329970062 -1.2693682203 0 -4.245208053 0.0218395148 -0.9372039319 0 -4.4113876534 -2.3969585899 -0.9152013261 0 -5.4403151882 0.1132336206 -0.229980826 0 -5.6125775259 -2.3107562425 -0.2135113027 0 -6.1096741146 -1.0561202731 0.122511483 0 5.1273383999 -0.0049720223 0.7049020734 0 1.7338207375 2.1127842655 1.0134583311 0 2.1300858029 2.6063455182 -0.6439229051 0 5.2369554463 -0.4208667844 -1.678140377 0 3.8350182793 -1.5371673607 -1.6102397313 0 4.6790376092 -2.0922062502 1.9792638422 0 5.6794749675 -2.4419235125 0.5598946832 0 3.9431751097 -2.8308308832 0.5393143649 0 1.6358661153 0.0145517776 -2.7453335779 0 -1.9256235175 -0.9009180943 0.5492103968 0 -0.5800611867 -0.7752543269 -3.5229984592 0 4.743253593 3.0265034136 -1.1271536724 0 5.9158323361 2.9360772399 2.8775899352 0 -3.7082904321 0.9167018025 -1.2283321703 0 -3.9958168113 -3.3593188186 -1.1883581647 0 -5.845939358 1.081651413 0.034587443 0 -6.1469612871 -3.2090226296 0.0685299883 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF91 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 739 A 712 A 712 1142 739 105 105 2685.6904507807 44 44 44 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 -0.0516538568 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.036492 0.000000 3.054322 10.725950 0.000000 4.607162 11.399334 2.279453 0.000000 5.113554 5.909140 6.387310 6.324747 0.000000 4.456382 11.873548 2.871936 2.850321 7.867486 0.000000 4.516022 12.225904 3.174917 3.913579 8.651916 1.360700 0.000000 6.498986 14.060626 4.429899 4.147184 9.929768 2.191021 2.258574 0.000000 3.207429 10.336117 1.421483 1.422952 5.722042 2.478273 3.328578 4.335113 0.000000 4.477071 12.051130 1.449016 2.305923 7.400134 3.296110 3.579200 4.165746 2.338042 0.000000 3.452675 10.528041 2.458000 2.375676 6.443556 1.452330 2.456814 3.604309 1.543737 3.360338 0.000000 5.130238 12.125961 2.298555 1.436655 6.965498 3.664214 4.408676 4.520546 2.309410 1.520151 3.500524 0.000000 2.777883 8.976010 2.420422 2.441250 4.191697 3.821385 4.639227 5.811782 1.532596 3.496009 2.529883 3.264291 0.000000 4.978892 12.374628 2.417055 3.664392 7.874753 4.689855 4.705232 5.394195 3.600183 1.511637 4.729247 2.570359 4.423434 0.000000 1.768949 7.797653 3.020371 3.764977 3.682848 4.565234 5.106953 6.676105 2.592277 4.331064 3.249050 4.444142 1.400220 4.997499 0.000000 4.046521 9.044490 3.549014 2.742595 3.631609 4.757820 5.770463 6.590343 2.529030 4.291825 3.500191 3.567165 1.400247 5.184505 2.384422 0.000000 2.684215 6.590305 4.343591 4.877013 2.432325 5.889294 6.468317 8.017913 3.873570 5.577141 4.511774 5.536744 2.445455 6.105045 1.392289 2.774311 0.000000 4.539859 8.046704 4.728761 4.124313 2.357825 6.036444 7.006037 7.940382 3.826906 5.544029 4.692858 4.849001 2.442080 6.260285 2.773137 1.387630 2.416341 0.000000 3.993045 6.743694 5.044137 5.011199 1.377337 6.510885 7.298493 8.567793 4.347627 6.085880 5.100053 5.697121 2.816156 6.659576 2.400054 2.397961 1.392374 1.392197 0.000000 5.741744 13.041446 3.740021 3.061214 8.738599 1.346318 2.210797 1.325190 3.293968 3.687307 2.522171 3.755781 4.697866 5.111478 5.658617 5.375605 6.947710 6.710583 7.393124 0.000000 5.804954 13.541071 4.078945 4.500456 9.817609 2.095653 1.321060 1.362773 4.275996 4.048726 3.492317 4.813605 5.711362 5.116035 6.326057 6.725590 7.699185 8.030040 8.450893 2.102557 0.000000 5.320038 4.520145 7.164746 7.373481 1.390678 8.568243 9.229359 10.708074 6.582659 8.311943 7.133268 8.054940 5.069033 8.745418 4.239374 4.773527 2.858766 3.616202 2.393505 9.555462 10.465367 0.000000 5.399677 4.024752 7.517978 7.698205 2.417433 8.503276 9.147615 10.671761 6.819772 8.771090 7.070154 8.566017 5.387278 9.364938 4.507058 5.219016 3.263686 4.204763 3.054601 9.520619 10.403513 1.392707 0.000000 6.011045 4.025140 7.944343 8.366698 2.383670 9.624789 10.189132 11.756919 7.552591 9.053506 8.221369 8.883275 6.053611 9.281742 5.126350 5.818490 3.748618 4.666093 3.439686 10.651868 11.438199 1.389342 2.424600 0.000000 6.150907 2.731240 8.581372 8.946794 3.681247 9.518349 10.047554 11.701753 7.973157 9.893294 8.120844 9.807381 6.590793 10.430907 5.569641 6.552930 4.363256 5.579613 4.371535 10.601151 11.333104 2.404555 1.391689 2.798086 0.000000 6.701918 2.729868 8.964128 9.533990 3.660909 10.539883 11.012285 12.706776 8.614962 10.150938 9.147973 10.091279 7.151876 10.362343 6.088413 7.044459 4.742994 5.938579 4.652834 11.634993 12.297788 2.404351 2.799006 1.393792 2.430159 0.000000 6.748671 1.766713 9.234964 9.774704 4.142638 10.474457 10.931012 12.664450 8.783761 10.517160 9.085489 10.491299 7.366132 10.877232 6.261117 7.339858 4.978814 6.299950 5.007802 11.594504 12.232943 2.753432 2.400256 2.399765 1.392724 1.390729 0.000000 4.995882 12.794920 2.076568 2.719566 8.293387 2.844198 2.936799 3.240895 2.828145 1.095770 3.382205 2.157783 4.221157 2.159081 5.056942 5.072410 6.379814 6.389167 6.946874 3.033734 3.127136 9.167614 9.515349 9.966626 10.609584 11.022972 11.301086 0.000000 2.760628 9.849071 2.789576 3.332179 6.318776 2.063916 2.561615 4.223905 2.182504 3.960671 1.086698 4.350405 2.753252 5.156861 2.975286 3.909042 4.200597 4.910078 5.021168 3.328853 3.798642 6.809862 6.627663 7.862639 7.550667 8.662721 8.506242 4.011990 0.000000 4.151784 10.516539 3.371550 2.577978 6.310066 2.078861 3.279685 3.974754 2.152481 4.156085 1.090394 3.935270 2.775544 5.581119 3.612578 3.365397 4.679812 4.482993 5.032495 2.734727 4.144275 7.042445 6.885496 8.239995 7.981098 9.182155 9.049570 4.197836 1.774131 0.000000 6.159444 13.155790 3.247105 2.054051 7.884488 4.018995 4.778460 4.358763 3.205761 2.199680 4.142386 1.089532 4.247025 3.120463 5.486722 4.401621 6.569295 5.679139 6.643076 3.733992 4.899691 9.023423 9.521365 9.878134 10.788259 11.109869 11.506168 2.421544 5.092744 4.459401 0.000000 5.259789 11.776458 2.756469 2.088740 6.436060 4.616114 5.354565 5.613309 2.792899 2.175927 4.206522 1.096212 3.254108 2.700989 4.363210 3.297895 5.257108 4.399823 5.265813 4.806950 5.856516 7.589326 8.256727 8.320188 9.521594 9.581563 10.105975 3.062286 4.961952 4.583586 1.793367 0.000000 4.839778 12.399464 2.692662 4.404495 8.331109 4.844503 4.555332 5.517463 4.063880 2.152419 4.985262 3.500606 4.899054 1.092510 5.236898 5.854894 6.373425 6.895979 7.118452 5.402857 4.982125 9.065386 9.623780 9.544980 10.589902 10.524893 10.996240 2.486266 5.223890 5.954381 4.059711 3.728937 0.000000 6.063984 13.400844 3.365610 4.168974 8.729635 5.288651 5.315215 5.608114 4.409460 2.144899 5.501892 2.865666 5.309633 1.094019 6.005946 5.919319 7.090675 7.015753 7.537439 5.462824 5.484394 9.671839 10.334929 10.198208 11.436891 11.319267 11.878375 2.502921 6.043118 6.287476 3.047834 2.988325 1.771380 0.000000 4.814319 11.735322 2.666150 3.863990 7.170604 5.312027 5.451682 6.281503 3.730900 2.154938 5.064660 2.809191 4.176025 1.093259 4.642075 4.806294 5.571807 5.711507 6.046792 5.834009 6.018510 8.053816 8.795877 8.491324 9.864544 9.599460 10.216805 3.068410 5.435567 5.852370 3.521207 2.511144 1.777784 1.779441 0.000000 4.912813 10.045424 3.787494 2.316264 4.492502 4.704099 5.845060 6.284772 2.687836 4.204109 3.643258 3.150599 2.138122 5.199601 3.365191 1.081784 3.856091 2.136464 3.376575 5.052969 6.630158 5.713199 6.152757 6.762695 7.510598 8.022289 8.328521 4.908654 4.305890 3.373066 3.781049 2.921051 6.001762 5.771445 4.920243 0.000000 2.781978 5.723010 5.038035 5.851134 2.702864 6.593330 7.016355 8.744871 4.740288 6.332028 5.257062 6.459199 3.418599 6.733157 2.149289 3.855453 1.081216 3.399943 2.156235 7.740267 8.294114 2.590645 2.905406 3.249871 3.740147 4.020326 4.208615 7.111345 4.763345 5.493018 7.516254 6.184904 6.861907 7.759661 6.177982 4.937237 0.000000 5.622545 8.386061 5.635624 4.728627 2.562881 6.839191 7.893980 8.634176 4.686530 6.298222 5.542865 5.407265 3.424344 6.999875 3.856280 2.157563 3.393740 1.083171 2.144977 7.374260 8.848993 3.908585 4.555765 4.910152 5.937630 6.215842 6.629121 7.144431 5.854422 5.202806 6.112837 4.871559 7.724466 7.656997 6.417745 2.477678 4.290596 0.000000 6.229982 13.169252 4.179181 2.861996 8.583585 2.131928 3.236697 2.154200 3.455883 4.049296 2.846016 3.692355 4.721962 5.518737 5.844565 5.122526 7.037226 6.436201 7.281421 1.078132 3.160165 9.494125 9.479268 10.642665 10.630011 11.686074 11.662569 3.562835 3.804443 2.690481 3.525860 4.678179 5.987916 5.798822 6.142117 4.620197 7.918886 6.966428 0.000000 6.419384 14.211986 4.818811 5.485176 10.712096 3.136685 2.101555 2.155711 5.212755 4.717561 4.480088 5.646576 6.629196 5.562640 7.138658 7.705830 8.514889 8.997174 9.349537 3.144608 1.079434 11.305930 11.237979 12.226120 12.107334 13.037960 12.966916 3.740597 4.652098 5.180893 5.699529 6.669357 5.255501 5.860927 6.528104 7.646613 9.035060 9.845717 4.173858 0.000000 5.220795 4.885666 7.170758 7.148762 2.655775 7.839176 8.562125 9.980527 6.317434 8.421141 6.411248 8.149934 4.958635 9.173963 4.241402 4.761730 3.198629 3.869864 2.949146 8.801254 9.785557 2.150332 1.083427 3.401873 2.154571 3.882352 3.388724 9.091491 6.006065 6.105986 9.055873 7.941589 9.470453 10.129573 8.701350 5.628070 3.105044 4.232497 8.711492 10.656463 0.000000 6.286291 4.889226 7.935389 8.365775 2.596028 9.863169 10.430436 11.937306 7.644244 8.927214 8.492921 8.723129 6.163468 9.016356 5.335778 5.856707 4.024127 4.707089 3.615981 10.848066 11.643625 2.143122 3.399633 1.083259 3.881196 2.159566 3.389911 9.902931 8.223178 8.568095 9.701467 8.051099 9.321615 9.874678 8.141974 6.747076 3.653571 4.878045 10.823762 12.425970 4.285863 0.000000 6.540741 2.870782 9.057672 9.395048 4.564078 9.703837 10.208088 11.866734 8.391737 10.410524 8.345284 10.354237 7.096905 11.041343 6.094162 7.123835 5.022818 6.246958 5.116848 10.786038 11.484544 3.389776 2.151725 3.880820 1.082756 3.409463 2.155772 11.047303 7.711951 8.148745 11.314661 10.162904 11.163793 12.063445 10.554100 8.052582 4.423154 6.620724 10.828809 12.241766 2.488316 4.963947 0.000000 7.433112 2.869352 9.687773 10.364229 4.534471 11.417251 11.835225 13.569987 9.444806 10.836884 10.048614 10.823260 7.997978 10.922362 6.913491 7.908696 5.596040 6.806255 5.536829 12.527933 13.120256 3.389025 3.881577 2.153925 3.409669 1.082588 2.153902 11.738004 9.556215 10.140789 11.849820 10.259302 11.049907 11.861470 10.108191 8.881535 4.835090 7.057810 12.605881 13.826209 4.964934 2.495953 4.301354 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4110395 0.0642466 0.0614133 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= 712 RedAO= T EigKep= 1.44D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.53D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97487633982 -2044.97487634 1 2.038179964719e+03 -1.017941821149e+04 3.410628567750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6870 264.53 0.0317 0.000 103 107 -0.13324 105 106 0.65912 -2044.80263096 2 Singlet-A 4.9610 249.92 0.2647 0.000 101 107 -0.11257 103 106 0.14667 104 106 0.13607 105 107 0.58697 105 108 0.24568 3 Singlet-A 5.0443 245.79 0.1400 0.000 101 107 -0.17462 103 107 0.10818 103 109 0.11983 104 106 0.22396 104 107 -0.11542 104 109 -0.11483 105 107 -0.35027 105 108 0.47110 4 Singlet-A 5.2491 236.20 0.0176 0.000 104 106 0.54850 105 108 -0.35425 105 109 -0.15376 5 Singlet-A 5.3787 230.51 0.0366 0.000 103 106 0.18674 103 107 0.10887 104 106 0.13285 104 107 0.26783 105 109 0.57796 6 Singlet-A 5.4900 225.84 0.0196 0.000 101 107 -0.11684 103 106 -0.16778 103 107 -0.20865 103 108 0.18133 104 107 0.35432 104 108 0.41256 105 106 -0.17609 105 108 0.16012 7 Singlet-A 5.5823 222.10 0.2490 0.000 103 106 0.54041 103 107 -0.23100 103 108 0.11823 104 106 -0.23862 104 108 0.12059 104 109 -0.11706 8 Singlet-A 5.6161 220.77 0.0106 0.000 100 106 0.15890 102 106 0.62372 102 108 -0.21534 9 Singlet-A 5.6671 218.78 0.0063 0.000 101 106 0.17399 103 106 0.14896 104 107 0.38075 104 108 -0.32500 105 109 -0.24472 105 110 -0.27153 105 112 -0.11206 10 Singlet-A 5.7182 216.82 0.0013 0.000 101 106 0.11158 104 107 0.21608 104 108 -0.14887 104 109 -0.13928 105 110 0.48763 105 111 0.27619 105 112 0.18454 PT38594.800S Tue Jul 6 23:24:38 2021 GINC-CIBELES20 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF91 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9748763 RMSD=4.377e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.2973800602 -0.0368412068 1.9813507943 0 -7.6293912302 -0.9424483635 1.0162755566 0 3.0748740577 -0.3182215807 0.7423059964 0 3.4268915769 0.4956717609 -1.3575906189 0 -2.5844270258 -1.3509476164 -2.0332161366 0 3.7362564697 2.4755705619 0.6693840678 0 4.0839707185 2.4240895371 1.9838992337 0 5.8159847713 3.1617607392 0.7360513073 0 2.5221449041 0.5250386858 -0.2597002983 0 4.4005038932 -0.7352232333 0.3318643045 0 2.4473925889 1.9961528215 0.2022095813 0 4.2918883795 -0.6377605451 -1.1812654808 0 1.135267929 0.0153097493 -0.6666400488 0 4.6892338125 -2.1112834483 0.886968357 0 0.0980081025 -0.2478509869 0.2363851881 0 0.8552197363 -0.1859041965 -2.0237614537 0 -1.1530589939 -0.6959830375 -0.1789202956 0 -0.3831807702 -0.6266755657 -2.4682846422 0 -1.3889051201 -0.8781186029 -1.5390336893 0 4.7833469256 2.9115968388 -0.0559122973 0 5.3356323451 2.8464571481 1.9717674077 0 -3.7405447421 -1.2329970062 -1.2693682203 0 -4.245208053 0.0218395148 -0.9372039319 0 -4.4113876534 -2.3969585899 -0.9152013261 0 -5.4403151882 0.1132336206 -0.229980826 0 -5.6125775259 -2.3107562425 -0.2135113027 0 -6.1096741146 -1.0561202731 0.122511483 0 5.1273383999 -0.0049720223 0.7049020734 0 1.7338207375 2.1127842655 1.0134583311 0 2.1300858029 2.6063455182 -0.6439229051 0 5.2369554463 -0.4208667844 -1.678140377 0 3.8350182793 -1.5371673607 -1.6102397313 0 4.6790376092 -2.0922062502 1.9792638422 0 5.6794749675 -2.4419235125 0.5598946832 0 3.9431751097 -2.8308308832 0.5393143649 0 1.6358661153 0.0145517776 -2.7453335779 0 -1.9256235175 -0.9009180943 0.5492103968 0 -0.5800611867 -0.7752543269 -3.5229984592 0 4.743253593 3.0265034136 -1.1271536724 0 5.9158323361 2.9360772399 2.8775899352 0 -3.7082904321 0.9167018025 -1.2283321703 0 -3.9958168113 -3.3593188186 -1.1883581647 0 -5.845939358 1.081651413 0.034587443 0 -6.1469612871 -3.2090226296 0.0685299883 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF91 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 1384 A 1222 A 1222 1787 1384 105 105 2685.6904507807 44 44 44 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 -0.0516538568 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.036492 0.000000 3.054322 10.725950 0.000000 4.607162 11.399334 2.279453 0.000000 5.113554 5.909140 6.387310 6.324747 0.000000 4.456382 11.873548 2.871936 2.850321 7.867486 0.000000 4.516022 12.225904 3.174917 3.913579 8.651916 1.360700 0.000000 6.498986 14.060626 4.429899 4.147184 9.929768 2.191021 2.258574 0.000000 3.207429 10.336117 1.421483 1.422952 5.722042 2.478273 3.328578 4.335113 0.000000 4.477071 12.051130 1.449016 2.305923 7.400134 3.296110 3.579200 4.165746 2.338042 0.000000 3.452675 10.528041 2.458000 2.375676 6.443556 1.452330 2.456814 3.604309 1.543737 3.360338 0.000000 5.130238 12.125961 2.298555 1.436655 6.965498 3.664214 4.408676 4.520546 2.309410 1.520151 3.500524 0.000000 2.777883 8.976010 2.420422 2.441250 4.191697 3.821385 4.639227 5.811782 1.532596 3.496009 2.529883 3.264291 0.000000 4.978892 12.374628 2.417055 3.664392 7.874753 4.689855 4.705232 5.394195 3.600183 1.511637 4.729247 2.570359 4.423434 0.000000 1.768949 7.797653 3.020371 3.764977 3.682848 4.565234 5.106953 6.676105 2.592277 4.331064 3.249050 4.444142 1.400220 4.997499 0.000000 4.046521 9.044490 3.549014 2.742595 3.631609 4.757820 5.770463 6.590343 2.529030 4.291825 3.500191 3.567165 1.400247 5.184505 2.384422 0.000000 2.684215 6.590305 4.343591 4.877013 2.432325 5.889294 6.468317 8.017913 3.873570 5.577141 4.511774 5.536744 2.445455 6.105045 1.392289 2.774311 0.000000 4.539859 8.046704 4.728761 4.124313 2.357825 6.036444 7.006037 7.940382 3.826906 5.544029 4.692858 4.849001 2.442080 6.260285 2.773137 1.387630 2.416341 0.000000 3.993045 6.743694 5.044137 5.011199 1.377337 6.510885 7.298493 8.567793 4.347627 6.085880 5.100053 5.697121 2.816156 6.659576 2.400054 2.397961 1.392374 1.392197 0.000000 5.741744 13.041446 3.740021 3.061214 8.738599 1.346318 2.210797 1.325190 3.293968 3.687307 2.522171 3.755781 4.697866 5.111478 5.658617 5.375605 6.947710 6.710583 7.393124 0.000000 5.804954 13.541071 4.078945 4.500456 9.817609 2.095653 1.321060 1.362773 4.275996 4.048726 3.492317 4.813605 5.711362 5.116035 6.326057 6.725590 7.699185 8.030040 8.450893 2.102557 0.000000 5.320038 4.520145 7.164746 7.373481 1.390678 8.568243 9.229359 10.708074 6.582659 8.311943 7.133268 8.054940 5.069033 8.745418 4.239374 4.773527 2.858766 3.616202 2.393505 9.555462 10.465367 0.000000 5.399677 4.024752 7.517978 7.698205 2.417433 8.503276 9.147615 10.671761 6.819772 8.771090 7.070154 8.566017 5.387278 9.364938 4.507058 5.219016 3.263686 4.204763 3.054601 9.520619 10.403513 1.392707 0.000000 6.011045 4.025140 7.944343 8.366698 2.383670 9.624789 10.189132 11.756919 7.552591 9.053506 8.221369 8.883275 6.053611 9.281742 5.126350 5.818490 3.748618 4.666093 3.439686 10.651868 11.438199 1.389342 2.424600 0.000000 6.150907 2.731240 8.581372 8.946794 3.681247 9.518349 10.047554 11.701753 7.973157 9.893294 8.120844 9.807381 6.590793 10.430907 5.569641 6.552930 4.363256 5.579613 4.371535 10.601151 11.333104 2.404555 1.391689 2.798086 0.000000 6.701918 2.729868 8.964128 9.533990 3.660909 10.539883 11.012285 12.706776 8.614962 10.150938 9.147973 10.091279 7.151876 10.362343 6.088413 7.044459 4.742994 5.938579 4.652834 11.634993 12.297788 2.404351 2.799006 1.393792 2.430159 0.000000 6.748671 1.766713 9.234964 9.774704 4.142638 10.474457 10.931012 12.664450 8.783761 10.517160 9.085489 10.491299 7.366132 10.877232 6.261117 7.339858 4.978814 6.299950 5.007802 11.594504 12.232943 2.753432 2.400256 2.399765 1.392724 1.390729 0.000000 4.995882 12.794920 2.076568 2.719566 8.293387 2.844198 2.936799 3.240895 2.828145 1.095770 3.382205 2.157783 4.221157 2.159081 5.056942 5.072410 6.379814 6.389167 6.946874 3.033734 3.127136 9.167614 9.515349 9.966626 10.609584 11.022972 11.301086 0.000000 2.760628 9.849071 2.789576 3.332179 6.318776 2.063916 2.561615 4.223905 2.182504 3.960671 1.086698 4.350405 2.753252 5.156861 2.975286 3.909042 4.200597 4.910078 5.021168 3.328853 3.798642 6.809862 6.627663 7.862639 7.550667 8.662721 8.506242 4.011990 0.000000 4.151784 10.516539 3.371550 2.577978 6.310066 2.078861 3.279685 3.974754 2.152481 4.156085 1.090394 3.935270 2.775544 5.581119 3.612578 3.365397 4.679812 4.482993 5.032495 2.734727 4.144275 7.042445 6.885496 8.239995 7.981098 9.182155 9.049570 4.197836 1.774131 0.000000 6.159444 13.155790 3.247105 2.054051 7.884488 4.018995 4.778460 4.358763 3.205761 2.199680 4.142386 1.089532 4.247025 3.120463 5.486722 4.401621 6.569295 5.679139 6.643076 3.733992 4.899691 9.023423 9.521365 9.878134 10.788259 11.109869 11.506168 2.421544 5.092744 4.459401 0.000000 5.259789 11.776458 2.756469 2.088740 6.436060 4.616114 5.354565 5.613309 2.792899 2.175927 4.206522 1.096212 3.254108 2.700989 4.363210 3.297895 5.257108 4.399823 5.265813 4.806950 5.856516 7.589326 8.256727 8.320188 9.521594 9.581563 10.105975 3.062286 4.961952 4.583586 1.793367 0.000000 4.839778 12.399464 2.692662 4.404495 8.331109 4.844503 4.555332 5.517463 4.063880 2.152419 4.985262 3.500606 4.899054 1.092510 5.236898 5.854894 6.373425 6.895979 7.118452 5.402857 4.982125 9.065386 9.623780 9.544980 10.589902 10.524893 10.996240 2.486266 5.223890 5.954381 4.059711 3.728937 0.000000 6.063984 13.400844 3.365610 4.168974 8.729635 5.288651 5.315215 5.608114 4.409460 2.144899 5.501892 2.865666 5.309633 1.094019 6.005946 5.919319 7.090675 7.015753 7.537439 5.462824 5.484394 9.671839 10.334929 10.198208 11.436891 11.319267 11.878375 2.502921 6.043118 6.287476 3.047834 2.988325 1.771380 0.000000 4.814319 11.735322 2.666150 3.863990 7.170604 5.312027 5.451682 6.281503 3.730900 2.154938 5.064660 2.809191 4.176025 1.093259 4.642075 4.806294 5.571807 5.711507 6.046792 5.834009 6.018510 8.053816 8.795877 8.491324 9.864544 9.599460 10.216805 3.068410 5.435567 5.852370 3.521207 2.511144 1.777784 1.779441 0.000000 4.912813 10.045424 3.787494 2.316264 4.492502 4.704099 5.845060 6.284772 2.687836 4.204109 3.643258 3.150599 2.138122 5.199601 3.365191 1.081784 3.856091 2.136464 3.376575 5.052969 6.630158 5.713199 6.152757 6.762695 7.510598 8.022289 8.328521 4.908654 4.305890 3.373066 3.781049 2.921051 6.001762 5.771445 4.920243 0.000000 2.781978 5.723010 5.038035 5.851134 2.702864 6.593330 7.016355 8.744871 4.740288 6.332028 5.257062 6.459199 3.418599 6.733157 2.149289 3.855453 1.081216 3.399943 2.156235 7.740267 8.294114 2.590645 2.905406 3.249871 3.740147 4.020326 4.208615 7.111345 4.763345 5.493018 7.516254 6.184904 6.861907 7.759661 6.177982 4.937237 0.000000 5.622545 8.386061 5.635624 4.728627 2.562881 6.839191 7.893980 8.634176 4.686530 6.298222 5.542865 5.407265 3.424344 6.999875 3.856280 2.157563 3.393740 1.083171 2.144977 7.374260 8.848993 3.908585 4.555765 4.910152 5.937630 6.215842 6.629121 7.144431 5.854422 5.202806 6.112837 4.871559 7.724466 7.656997 6.417745 2.477678 4.290596 0.000000 6.229982 13.169252 4.179181 2.861996 8.583585 2.131928 3.236697 2.154200 3.455883 4.049296 2.846016 3.692355 4.721962 5.518737 5.844565 5.122526 7.037226 6.436201 7.281421 1.078132 3.160165 9.494125 9.479268 10.642665 10.630011 11.686074 11.662569 3.562835 3.804443 2.690481 3.525860 4.678179 5.987916 5.798822 6.142117 4.620197 7.918886 6.966428 0.000000 6.419384 14.211986 4.818811 5.485176 10.712096 3.136685 2.101555 2.155711 5.212755 4.717561 4.480088 5.646576 6.629196 5.562640 7.138658 7.705830 8.514889 8.997174 9.349537 3.144608 1.079434 11.305930 11.237979 12.226120 12.107334 13.037960 12.966916 3.740597 4.652098 5.180893 5.699529 6.669357 5.255501 5.860927 6.528104 7.646613 9.035060 9.845717 4.173858 0.000000 5.220795 4.885666 7.170758 7.148762 2.655775 7.839176 8.562125 9.980527 6.317434 8.421141 6.411248 8.149934 4.958635 9.173963 4.241402 4.761730 3.198629 3.869864 2.949146 8.801254 9.785557 2.150332 1.083427 3.401873 2.154571 3.882352 3.388724 9.091491 6.006065 6.105986 9.055873 7.941589 9.470453 10.129573 8.701350 5.628070 3.105044 4.232497 8.711492 10.656463 0.000000 6.286291 4.889226 7.935389 8.365775 2.596028 9.863169 10.430436 11.937306 7.644244 8.927214 8.492921 8.723129 6.163468 9.016356 5.335778 5.856707 4.024127 4.707089 3.615981 10.848066 11.643625 2.143122 3.399633 1.083259 3.881196 2.159566 3.389911 9.902931 8.223178 8.568095 9.701467 8.051099 9.321615 9.874678 8.141974 6.747076 3.653571 4.878045 10.823762 12.425970 4.285863 0.000000 6.540741 2.870782 9.057672 9.395048 4.564078 9.703837 10.208088 11.866734 8.391737 10.410524 8.345284 10.354237 7.096905 11.041343 6.094162 7.123835 5.022818 6.246958 5.116848 10.786038 11.484544 3.389776 2.151725 3.880820 1.082756 3.409463 2.155772 11.047303 7.711951 8.148745 11.314661 10.162904 11.163793 12.063445 10.554100 8.052582 4.423154 6.620724 10.828809 12.241766 2.488316 4.963947 0.000000 7.433112 2.869352 9.687773 10.364229 4.534471 11.417251 11.835225 13.569987 9.444806 10.836884 10.048614 10.823260 7.997978 10.922362 6.913491 7.908696 5.596040 6.806255 5.536829 12.527933 13.120256 3.389025 3.881577 2.153925 3.409669 1.082588 2.153902 11.738004 9.556215 10.140789 11.849820 10.259302 11.049907 11.861470 10.108191 8.881535 4.835090 7.057810 12.605881 13.826209 4.964934 2.495953 4.301354 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4110395 0.0642466 0.0614133 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= 1222 RedAO= T EigKep= 1.13D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.63D-07 NBFU= 1217 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= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97975116547 -2045.06300028464 -0.083249119166 -2045.06291301284 0.000087271798 -2045.06354430660 -0.000631293762 -2045.06359752761 -0.000053221012 -2045.06360444639 -0.000006918772 -2045.06360507257 -0.000000626180 -2045.06360511544 -0.000000042878 -2045.06360512232 -0.000000006872 -2045.06360512303 -0.000000000715 -2045.06360512300 0.000000000026 -2045.06360512305 -0.000000000041 -2045.06360512 12 2.037761599210e+03 -1.017955042933e+04 3.411090422310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT30364.800S Tue Jul 6 23:56:21 2021 GINC-CIBELES20 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RR CONF91 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0636051 RMSD=4.666e-09 Dipole=-0.200033,-0.9455803,-1.9136089 Quadrupole=-11.2207716,8.1134967,3.1072749,-14.5743975,-5.8055538,-3.2197936 PG=C01 [X(C19H17Cl2N3O3)] 0 0.2973800602 -0.0368412068 1.9813507943 0 -7.6293912302 -0.9424483635 1.0162755566 0 3.0748740577 -0.3182215807 0.7423059964 0 3.4268915769 0.4956717609 -1.3575906189 0 -2.5844270258 -1.3509476164 -2.0332161366 0 3.7362564697 2.4755705619 0.6693840678 0 4.0839707185 2.4240895371 1.9838992337 0 5.8159847713 3.1617607392 0.7360513073 0 2.5221449041 0.5250386858 -0.2597002983 0 4.4005038932 -0.7352232333 0.3318643045 0 2.4473925889 1.9961528215 0.2022095813 0 4.2918883795 -0.6377605451 -1.1812654808 0 1.135267929 0.0153097493 -0.6666400488 0 4.6892338125 -2.1112834483 0.886968357 0 0.0980081025 -0.2478509869 0.2363851881 0 0.8552197363 -0.1859041965 -2.0237614537 0 -1.1530589939 -0.6959830375 -0.1789202956 0 -0.3831807702 -0.6266755657 -2.4682846422 0 -1.3889051201 -0.8781186029 -1.5390336893 0 4.7833469256 2.9115968388 -0.0559122973 0 5.3356323451 2.8464571481 1.9717674077 0 -3.7405447421 -1.2329970062 -1.2693682203 0 -4.245208053 0.0218395148 -0.9372039319 0 -4.4113876534 -2.3969585899 -0.9152013261 0 -5.4403151882 0.1132336206 -0.229980826 0 -5.6125775259 -2.3107562425 -0.2135113027 0 -6.1096741146 -1.0561202731 0.122511483 0 5.1273383999 -0.0049720223 0.7049020734 0 1.7338207375 2.1127842655 1.0134583311 0 2.1300858029 2.6063455182 -0.6439229051 0 5.2369554463 -0.4208667844 -1.678140377 0 3.8350182793 -1.5371673607 -1.6102397313 0 4.6790376092 -2.0922062502 1.9792638422 0 5.6794749675 -2.4419235125 0.5598946832 0 3.9431751097 -2.8308308832 0.5393143649 0 1.6358661153 0.0145517776 -2.7453335779 0 -1.9256235175 -0.9009180943 0.5492103968 0 -0.5800611867 -0.7752543269 -3.5229984592 0 4.743253593 3.0265034136 -1.1271536724 0 5.9158323361 2.9360772399 2.8775899352 0 -3.7082904321 0.9167018025 -1.2283321703 0 -3.9958168113 -3.3593188186 -1.1883581647 0 -5.845939358 1.081651413 0.034587443 0 -6.1469612871 -3.2090226296 0.0685299883