Gaussian 16 GINC-BELVIS15 PAULAPLA Optimization difenoconazole_RS CONF85 octanol EM64L-G16RevC.01 19-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-2557137/Gau-22375.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557137/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF85 #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_RS CONF85 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 1.7348 1.7319 1.3977 1.4283 1.3927 1.4159 1.3606 1.369 1.3347 1.4367 1.3356 1.309 1.3105 1.3485 1.5335 1.5283 1.5263 1.5134 1.093 1.0885 1.0895 1.0898 1.0956 1.3936 1.3926 1.0903 1.091 1.0914 1.386 1.3832 1.0814 1.3875 1.082 1.3862 1.0822 1.0788 1.0792 1.389 1.3862 1.3851 1.0827 1.3864 1.0824 1.3866 1.0814 1.3854 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 109.9149 106.5065 120.2559 122.3148 109.8569 127.7324 102.6054 102.5246 106.2854 110.4342 111.197 108.3277 111.274 109.2582 102.6344 110.5922 108.5299 113.8704 110.9814 109.9242 112.2574 108.212 108.9373 110.2898 109.6553 107.3506 102.8056 108.6244 111.37 113.6255 111.8241 108.494 123.4171 119.7881 116.7633 111.21 109.8439 111.7749 107.505 108.4846 107.8692 121.6822 116.0985 122.212 122.3062 119.3441 118.3467 119.2312 119.6455 121.1225 119.3362 120.4024 120.2613 122.4987 117.3264 120.1408 110.1219 122.9953 126.8795 114.8856 121.8074 123.3066 121.7336 117.6202 120.5765 119.636 121.0423 119.3208 119.8248 120.178 119.9961 119.6171 119.6574 120.7234 119.4591 119.7844 120.7543 119.5059 119.6128 120.8811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -14.7279 -132.0145 106.5186 -6.4586 115.3603 -123.9843 31.6008 150.2821 -89.5964 -34.7228 -155.4061 85.1666 32.5546 -149.5688 48.8172 -134.2033 -177.3823 -0.6872 86.4179 -151.6375 -35.2272 -89.6509 32.2937 148.704 0.7852 -179.8263 177.2533 -3.3582 0.3889 -179.3889 -0.501 -179.8599 0.0609 179.8349 49.3433 -71.41 170.5772 -66.6752 172.5715 54.5587 171.9519 51.1986 -66.8142 46.501 -135.6069 164.78 -17.3279 -75.6502 102.2418 24.673 141.8599 -94.9017 -94.8881 22.2989 145.5373 140.444 -102.369 20.8694 54.6854 173.5712 -66.73 169.6323 -71.482 48.2168 -65.1357 53.7501 173.4489 0.1864 179.165 -177.7647 1.2139 -178.6625 0.6924 -0.633 178.7219 178.0204 -2.3059 -1.0118 178.662 -0.1371 179.9212 -179.4982 0.5602 178.004 0.1854 -1.6647 -179.4833 -177.5577 0.3714 2.384 -179.6868 177.3876 -2.2622 0.4963 -179.1536 -176.8997 2.7278 0.1165 179.7439 -0.5264 179.9945 179.1295 -0.3496 -0.6907 179.8399 179.6812 0.2117 -179.8839 -0.0516 -0.4105 179.4218 -179.5051 0.6627 -0.0409 -179.8731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2714.7086021303 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= 1.41D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.01D-07 NBFU= 709 Berny optimization. local minimum Step number 72 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00329 0.00347 0.00552 0.00655 0.01044 0.01243 0.01511 0.01587 0.01923 0.02083 0.02181 0.02208 0.02222 0.02258 0.02268 0.02270 0.02277 0.02283 0.02294 0.02319 0.02356 0.02388 0.02487 0.02576 0.02629 0.02717 0.03237 0.03925 0.04187 0.04880 0.05181 0.05303 0.05708 0.05784 0.05871 0.05983 0.06091 0.06961 0.07269 0.08030 0.09607 0.09932 0.11306 0.11332 0.11794 0.12705 0.15067 0.15351 0.15624 0.15824 0.15856 0.15971 0.15976 0.15995 0.16016 0.16024 0.16074 0.16129 0.16311 0.16489 0.18811 0.20202 0.21425 0.21922 0.22172 0.22889 0.23241 0.23635 0.24124 0.24602 0.24840 0.25241 0.25417 0.26002 0.26165 0.26885 0.28975 0.30809 0.31368 0.31731 0.32435 0.33870 0.34268 0.34446 0.34520 0.34740 0.34787 0.34806 0.34981 0.35286 0.35550 0.35697 0.35719 0.35822 0.35837 0.35888 0.36099 0.36199 0.36371 0.37163 0.38403 0.39866 0.40748 0.41662 0.43080 0.43719 0.44173 0.44741 0.46754 0.47372 0.47549 0.47896 0.48027 0.48030 0.48748 0.49708 0.50717 0.51813 0.54170 0.55570 0.56911 0.59534 0.60638 0.67156 0.86934 -1.69375607e-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 3.34622 3.33809 2.68679 2.74648 2.67017 2.71418 2.60050 2.63285 2.57060 2.74184 2.54320 2.49734 2.50372 2.57422 2.90946 2.90686 2.89293 2.86829 2.06439 2.05572 2.05820 2.05839 2.06889 2.64323 2.64830 2.06466 2.06793 2.06480 2.63292 2.61981 2.04495 2.63076 2.04282 2.63359 2.04691 2.03798 2.03990 2.62709 2.62673 2.63222 2.04717 2.63238 2.04720 2.62999 2.04585 2.62986 2.04579 1.91436 1.85651 2.08267 2.13441 1.91146 2.23650 1.79318 1.79583 1.84896 1.92985 1.94159 1.88196 1.94332 1.91646 1.79102 1.92033 1.87310 1.99397 1.94141 1.93520 1.97075 1.88536 1.89472 1.91430 1.89686 1.90076 1.79635 1.88220 1.92551 1.98312 1.95190 1.91975 2.16859 2.07922 2.03494 1.92782 1.91473 1.93368 1.89079 1.89920 1.89679 2.12957 2.01674 2.13683 2.13609 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2.16859 2.07922 2.03494 1.92782 1.91473 1.93368 1.89079 1.89920 1.89679 2.12957 2.01674 2.13683 2.13609 2.06583 2.08126 2.07655 2.09590 2.11073 2.08124 2.11548 2.08647 2.15150 2.03113 2.10056 1.92383 2.14113 2.21822 2.00045 2.12692 2.15579 2.08317 2.07949 2.11941 2.08433 2.09058 2.10827 2.08414 2.09040 2.10865 2.07666 2.10139 2.10513 2.07689 2.10190 2.10440 2.07958 2.07867 2.12494 -0.23579 -2.27030 1.87852 -0.14390 1.98491 -2.19111 0.54795 2.61452 -1.56524 -0.62653 -2.72762 1.45858 0.04565 -3.09551 1.54843 -1.64329 -3.10712 -0.00561 1.55970 -2.60342 -0.54486 -1.53386 0.58620 2.64477 0.00693 -3.13487 3.10545 -0.03635 0.00262 -3.13302 -0.00493 3.13688 0.00136 3.13689 0.88810 -1.21551 2.99144 -1.12586 3.05371 0.97748 3.03712 0.93350 -1.14273 0.86485 -2.30953 2.92294 -0.25144 -1.27724 1.83157 0.46065 2.49092 -1.60606 -1.61731 0.41296 2.59917 2.45861 -1.79431 0.39190 0.96593 3.04907 -1.13987 2.96925 -1.23080 0.86345 -1.10344 0.97969 3.07394 -0.00314 3.12803 -3.11271 0.01846 -3.13002 0.01351 -0.01873 3.12480 3.12481 -0.01386 -0.00698 3.13753 0.00750 -3.13658 -3.13605 0.00306 3.13682 -0.00522 -0.00772 3.13343 -3.13704 0.00497 0.00699 -3.13419 3.09125 -0.05097 0.00097 -3.14125 -3.09082 0.05076 -0.00044 3.14115 0.00004 -3.13872 -3.14091 0.00351 -0.00109 3.13904 3.14051 -0.00255 -3.14050 -0.00161 -0.00174 3.13715 3.14102 0.00213 0.00090 -3.13799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000050 0.001216 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.370206e-08 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 1.7707 1.7664 1.4218 1.4534 1.413 1.4363 1.3761 1.3932 1.3603 1.4509 1.3458 1.3215 1.3249 1.3622 1.5396 1.5382 1.5309 1.5178 1.0924 1.0878 1.0892 1.0893 1.0948 1.3987 1.4014 1.0926 1.0943 1.0926 1.3933 1.3863 1.0821 1.3921 1.081 1.3936 1.0832 1.0784 1.0795 1.3902 1.39 1.3929 1.0833 1.393 1.0833 1.3917 1.0826 1.3917 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 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 26 109.6849 106.3704 119.3284 122.2927 109.5188 128.1418 102.7416 102.8935 105.9376 110.5725 111.2452 107.8283 111.3443 109.8049 102.6179 110.0266 107.3205 114.2463 111.2348 110.879 112.9157 108.023 108.5595 109.6813 108.6823 108.9054 102.9233 107.8421 110.3234 113.6242 111.8359 109.9936 124.2511 119.1303 116.5937 110.4558 109.706 110.7917 108.3344 108.8162 108.6783 122.0153 115.5509 122.4313 122.3887 118.3634 119.2477 118.9774 120.0863 120.936 119.246 121.208 119.5459 123.2717 116.3748 120.3534 110.2272 122.6777 127.095 114.6175 121.8637 123.5178 119.358 119.1446 121.4331 119.4235 119.7816 120.7949 119.4125 119.7708 120.8167 118.9838 120.4007 120.6153 118.9969 120.43 120.5731 119.1509 119.0987 121.7501 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -13.5093 -130.0782 107.6317 -8.2448 113.7268 -125.5413 31.3945 149.8004 -89.6824 -35.897 -156.2801 83.5709 2.6304 -177.3465 88.6954 -94.1777 -178.0254 -0.3212 89.3657 -149.1641 -31.2169 -87.8826 33.5876 151.5348 0.3971 -179.6149 177.9294 -2.0827 0.1501 -179.509 -0.2826 179.7301 0.0778 179.7305 50.884 -69.6438 171.3965 -64.5074 174.9648 56.0051 174.0137 53.4859 -65.4738 49.5524 -132.3267 167.4722 -14.4069 -73.1805 104.9404 26.3928 142.7186 -92.0207 -92.6658 23.66 148.9207 140.8674 -102.8068 22.454 55.3434 174.6983 -65.3104 170.1252 -70.5199 49.4714 -63.2233 56.1316 176.1229 -0.181 179.222 -178.3455 1.0575 -179.3356 0.775 -1.0726 179.0381 179.0384 -0.7942 -0.4006 179.7669 0.4296 -179.7131 -179.682 0.1753 179.7261 -0.2979 -0.4428 179.5332 -179.7385 0.2839 0.4018 -179.5759 177.1146 -2.9218 0.0556 -179.9808 -177.0898 2.9093 -0.0246 179.9745 0.0019 -179.8352 -179.9613 0.2016 -0.0628 179.853 179.9381 -0.1461 -179.9363 -0.0914 -0.0997 179.7453 179.9671 0.1221 0.0514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0528666078 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 8.105406 0.000000 2.928384 10.702092 0.000000 4.507721 11.307994 2.232669 0.000000 5.061344 5.856541 6.366490 6.294929 0.000000 4.357626 11.650912 2.792247 2.907241 7.781518 0.000000 5.625767 12.760664 3.677210 3.104727 8.623938 1.334733 0.000000 5.742266 13.361013 4.092474 4.639327 9.802658 2.169191 2.239987 0.000000 3.152821 10.267698 1.397669 1.392704 5.692787 2.466702 3.247320 4.352548 0.000000 4.192143 11.776024 1.428266 2.300507 7.055421 3.625360 4.110392 4.581328 2.313733 0.000000 3.449372 10.366615 2.408694 2.373711 6.368543 1.436651 2.428086 3.564207 1.533524 3.507966 0.000000 4.892358 11.854486 2.307181 1.415922 6.663797 3.885709 4.064299 5.217887 2.250561 1.526274 3.546909 0.000000 2.736993 8.921423 2.415352 2.412451 4.165772 3.783371 4.625892 5.759032 1.528314 3.295388 2.496691 3.060105 0.000000 5.194496 13.077273 2.418827 3.187806 8.531330 3.655471 3.875723 3.862874 3.356438 1.513378 4.105444 2.547402 4.619359 0.000000 1.734768 7.803596 2.968344 3.714459 3.656282 4.501296 5.568490 6.323933 2.573704 4.039870 3.234709 4.191913 1.393630 5.346994 0.000000 3.998653 8.935917 3.582983 2.752889 3.613208 4.717846 5.299311 6.785988 2.527774 4.119142 3.424791 3.378852 1.392572 5.481299 2.372615 0.000000 2.654444 6.611273 4.302543 4.832412 2.409373 5.814150 6.845859 7.682856 3.852244 5.243261 4.478147 5.249248 2.433652 6.627072 1.386046 2.760574 0.000000 4.492924 7.930327 4.753169 4.127956 2.346111 5.980248 6.620405 8.067883 3.819012 5.307717 4.613264 4.619426 2.431344 6.738665 2.760436 1.383210 2.403788 0.000000 3.956546 6.689899 5.038643 4.991774 1.360594 6.443626 7.295249 8.458868 4.334368 5.778689 5.042693 5.421055 2.806765 7.232138 2.392629 2.390285 1.387529 1.386162 0.000000 4.463582 12.062278 3.124474 3.943553 8.584964 1.335580 2.185478 1.310486 3.338876 3.947117 2.489218 4.633444 4.628714 3.641775 5.074825 5.749993 6.420750 6.968995 7.253764 0.000000 6.275512 13.694265 4.296515 4.153465 9.756528 2.063365 1.308967 1.348533 4.231034 4.609269 3.450949 4.854008 5.683879 3.952540 6.504810 6.484249 7.837576 7.815340 8.412078 2.074221 0.000000 5.317498 4.489151 7.146115 7.321596 1.368987 8.437111 9.385314 10.400940 6.541282 7.988818 7.028612 7.762413 5.035633 9.426444 4.234819 4.718338 2.872610 3.555908 2.366933 9.133097 10.472141 0.000000 5.247038 3.987799 7.309944 7.509972 2.409068 8.187680 9.164965 10.129202 6.618314 8.333991 6.798853 8.161808 5.208631 9.686549 4.360574 5.037580 3.162809 4.052648 2.950450 8.854478 10.231840 1.388969 0.000000 6.180934 3.987971 8.115592 8.441548 2.356942 9.633867 10.619176 11.533674 7.659377 8.879489 8.249945 8.729085 6.155989 10.333982 5.264732 5.871356 3.880682 4.683359 3.489605 10.254827 11.670549 1.386182 2.410302 0.000000 6.053866 2.699618 8.401737 8.769398 3.662192 9.194590 10.229775 11.039613 7.791833 9.493083 7.856767 9.432022 6.438361 10.804594 5.463915 6.383166 4.304882 5.434245 4.287668 9.753476 11.238145 2.397994 1.385096 2.779056 0.000000 6.888958 2.700061 9.119484 9.584781 3.630123 10.509931 11.556781 12.348826 8.700121 9.983173 9.147863 9.933056 7.232443 11.396782 6.217193 7.063761 4.864191 5.922188 4.679282 11.048429 12.568955 2.399011 2.782273 1.386408 2.411264 0.000000 6.819993 1.731931 9.235942 9.719345 4.124767 10.300321 11.369065 12.109987 8.746945 10.249348 8.962035 10.237452 7.342388 11.600806 6.290035 7.271067 5.026629 6.223705 4.987991 10.807989 12.359552 2.757223 2.395744 2.393914 1.386634 1.385430 0.000000 4.258750 11.635681 2.055947 3.178084 6.957011 4.614874 5.188856 5.491695 3.064892 1.093030 4.374884 2.172308 3.659145 2.147657 4.155435 4.444073 5.207791 5.448385 5.772099 4.819221 5.641985 7.876975 8.362825 8.623295 9.493560 9.732074 10.116581 0.000000 2.783424 9.607907 2.767690 3.314278 6.146611 2.055783 3.255147 3.896318 2.166606 4.094704 1.088490 4.367051 2.666539 4.736084 2.912711 3.756727 4.097146 4.735983 4.872478 2.658598 4.086855 6.611292 6.246851 7.809115 7.183706 8.584084 8.295501 4.808437 0.000000 4.211637 10.371992 3.334899 2.587132 6.288274 2.065626 2.589191 4.194460 2.159297 4.280163 1.089466 3.957792 2.783551 4.913349 3.664368 3.301705 4.714458 4.426976 5.025969 3.291998 3.794643 6.978734 6.677711 8.278334 7.768927 9.186299 8.950610 5.169846 1.754721 0.000000 5.939393 12.900413 3.210238 2.044031 7.600692 4.325166 4.176167 5.394495 3.165672 2.202344 4.248471 1.089787 4.080649 2.643503 5.265747 4.245059 6.307992 5.475290 6.391550 5.060381 4.850873 8.748093 9.158644 9.717257 10.449731 10.948281 11.268860 2.831630 5.176170 4.555038 0.000000 4.994931 11.409883 2.874595 2.082210 6.005472 4.780712 5.049002 6.247338 2.735351 2.184725 4.186220 1.095562 2.985297 3.428207 4.041015 3.005552 4.869423 4.044422 4.865640 5.560822 5.912616 7.180916 7.740282 8.063038 9.041649 9.325042 9.751661 2.354044 4.895990 4.512106 1.773509 0.000000 5.036407 13.078943 2.656797 3.997955 8.911081 3.845277 4.263886 3.665225 3.834058 2.161725 4.403700 3.485734 5.051345 1.090319 5.538073 6.093257 6.836302 7.300290 7.618507 3.453599 4.116279 9.687939 9.890921 10.548905 10.918050 11.526542 11.684977 2.531927 4.826340 5.343201 3.715774 4.292488 0.000000 6.113155 13.878710 3.355770 3.836180 9.145320 4.664650 4.708360 4.734011 4.238935 2.145157 5.106699 2.889341 5.402554 1.091046 6.170785 6.114729 7.379045 7.334196 7.891582 4.672139 4.719506 10.111538 10.478992 10.959262 11.629758 12.072274 12.369769 2.439784 5.787350 5.840656 2.666634 3.627678 1.759207 0.000000 5.567630 13.417931 2.757401 2.996822 8.862539 3.048690 2.974177 3.134374 3.342290 2.169507 3.766001 2.742398 4.783296 1.091358 5.656121 5.583380 6.981995 6.922081 7.528151 3.135293 2.981734 9.763996 9.914213 10.772913 11.045089 11.829505 11.942468 3.065910 4.526959 4.457135 2.647076 3.789931 1.770421 1.764135 0.000000 4.873873 9.897626 3.864514 2.378819 4.466411 4.694721 5.003511 6.735281 2.709112 4.146629 3.566474 3.064795 2.141160 5.387019 3.359322 1.081376 3.841760 2.122037 3.361640 5.849994 6.230505 5.637684 5.951425 6.789566 7.310425 8.010656 8.225885 4.606954 4.160649 3.267061 3.715994 2.748505 6.148685 5.928113 5.356220 0.000000 2.754930 5.822236 4.972696 5.795378 2.687093 6.506570 7.630754 8.247780 4.712008 5.964767 5.232196 6.155749 3.404281 7.297773 2.139024 3.842380 1.081993 3.391160 2.155898 6.955490 8.542202 2.653001 2.875391 3.426439 3.760266 4.206063 4.332920 5.827534 4.679731 5.546781 7.233187 5.788351 7.373625 8.063086 7.716781 4.923649 0.000000 5.574838 8.239749 5.668482 4.735732 2.571138 6.776920 7.274904 8.888229 4.672286 6.079362 5.442938 5.191219 3.407328 7.491939 3.842574 2.144619 3.385884 1.082167 2.145792 7.848428 8.514448 3.842839 4.425777 4.887531 5.795795 6.156106 6.528483 6.222012 5.657287 5.109638 5.914769 4.529560 8.142066 8.005059 7.633061 2.444392 4.289601 0.000000 3.826781 11.469719 3.110621 4.442903 8.364694 2.125295 3.211522 2.139650 3.547149 4.123192 2.812428 5.033783 4.622471 3.961915 4.768876 5.884991 6.076389 6.993724 7.071849 1.078810 3.132699 8.791190 8.489359 9.841265 9.294123 10.552220 10.290046 4.815653 2.589057 3.746317 5.613848 5.851827 3.545806 5.019080 3.729812 6.172599 6.462676 7.954404 0.000000 7.341465 14.726539 5.228775 4.865640 10.684849 3.103538 2.089809 2.140480 5.152457 5.347579 4.439715 5.478812 6.617183 4.523250 7.515158 7.313731 8.838971 8.661176 9.345367 3.116104 1.079237 11.445859 11.216115 12.657911 12.242341 13.582101 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2.416838 0.000000 3.992904 6.726795 5.076965 5.014049 1.376126 6.504455 7.354809 8.560609 4.355246 5.837448 5.086499 5.446792 2.818109 7.284441 2.399721 2.398339 1.392139 1.393637 0.000000 4.584850 12.339037 3.161481 3.937944 8.699866 1.345804 2.210194 1.324911 3.365120 3.947753 2.515615 4.631755 4.686090 3.580601 5.167116 5.804682 6.527769 7.044245 7.350097 0.000000 6.420783 14.054893 4.417860 4.194014 9.846344 2.095200 1.321537 1.362219 4.305971 4.704327 3.495113 4.926426 5.761771 4.018476 6.606493 6.543413 7.940042 7.880292 8.496093 2.101543 0.000000 5.277214 4.516686 7.130095 7.372846 1.393242 8.600696 9.560283 10.587823 6.586279 7.954646 7.181637 7.732503 5.065453 9.402314 4.214913 4.786822 2.823282 3.637881 2.390202 9.311341 10.659160 0.000000 5.612292 4.023944 7.780799 8.036119 2.402694 8.889639 9.870269 10.869514 7.151929 8.768812 7.473699 8.585216 5.685682 10.150826 4.757061 5.505056 3.441622 4.436000 3.224515 9.581175 10.963567 1.390196 0.000000 5.674460 4.023584 7.542352 8.026342 2.399908 9.354221 10.370235 11.236017 7.228790 8.255008 7.987754 8.164998 5.750041 9.712534 4.814493 5.573992 3.483875 4.493059 3.264401 9.953426 11.403244 1.390004 2.424920 0.000000 6.289893 2.729883 8.749322 9.232001 3.673321 9.895343 10.953624 11.776258 8.250669 9.783049 8.522143 9.740843 6.827606 11.134801 5.747385 6.790367 4.467494 5.769051 4.487782 10.466465 11.983720 2.403209 1.392910 2.799501 0.000000 6.346073 2.729109 8.537829 9.223795 3.671440 10.316262 11.407796 12.116746 8.317939 9.324442 8.977944 9.371899 6.881767 10.736101 5.795519 6.846738 4.500525 5.813271 4.516741 10.809655 12.388746 2.402982 2.799218 1.392994 2.431461 0.000000 6.614442 1.766439 9.078281 9.752361 4.142598 10.548586 11.659572 12.354884 8.762016 10.018998 9.202535 10.077902 7.338296 11.389037 6.187335 7.354957 4.895741 6.330269 4.992669 11.033552 12.642855 2.750248 2.399128 2.399301 1.391731 1.391661 0.000000 4.433123 11.177242 2.061816 3.203192 7.057943 4.646639 5.290216 5.533995 3.098274 1.092430 4.401728 2.179086 3.716570 2.163129 4.270114 4.460095 5.324704 5.474900 5.843117 4.822309 5.739181 7.792237 8.713585 7.910489 9.658914 8.939534 9.744309 0.000000 2.766613 9.969544 2.767555 3.327551 6.236351 2.065248 3.279713 3.933140 2.163785 4.107186 1.087838 4.386455 2.696441 4.707586 2.933081 3.826485 4.145748 4.823241 4.948564 2.687688 4.124064 6.806852 6.968689 7.603086 7.903006 8.469588 8.588898 4.819875 0.000000 4.198877 10.831008 3.354895 2.590272 6.304313 2.073015 2.594186 4.223979 2.151966 4.301775 1.089151 3.978568 2.779564 4.905306 3.642677 3.332364 4.706023 4.460929 5.039996 3.319384 3.817324 7.161886 7.375646 8.111009 8.502318 9.149571 9.307051 5.190522 1.771277 0.000000 6.061982 12.734571 3.237348 2.051359 7.626893 4.338166 4.250276 5.398600 3.191913 2.206018 4.269608 1.089254 4.109456 2.663240 5.325711 4.226567 6.362122 5.454890 6.406581 5.041613 4.908385 8.715643 9.580006 9.156040 10.766642 10.390490 11.117047 2.840296 5.189099 4.570064 0.000000 5.087193 11.116104 2.869418 2.086577 6.017976 4.790658 5.116408 6.267766 2.735964 2.188373 4.191510 1.094810 2.988676 3.452244 4.076017 2.961097 4.901252 4.002078 4.859752 5.553007 5.975364 7.084246 8.053042 7.439333 9.221911 8.689945 9.487138 2.367136 4.895277 4.508479 1.789014 0.000000 5.173107 12.755605 2.658985 4.002894 8.989255 3.848218 4.357306 3.686760 3.845070 2.157930 4.397737 3.493450 5.081309 1.092570 5.617107 6.096736 6.921314 7.315259 7.668637 3.409589 4.216502 9.648255 10.343852 9.893255 11.225928 10.811502 11.428324 2.527418 4.791680 5.338416 3.733918 4.302589 0.000000 6.281891 13.549657 3.378381 3.831452 9.236452 4.639099 4.754476 4.689426 4.258381 2.149759 5.097650 2.894533 5.448928 1.094304 6.273648 6.119850 7.487875 7.351279 7.955889 4.597293 4.749241 10.076372 10.916336 10.312138 11.917900 11.365968 12.109108 2.472261 5.763029 5.826254 2.668933 3.663464 1.772962 0.000000 5.641331 13.261964 2.742106 2.968559 8.885230 2.977815 3.007570 3.069528 3.314410 2.162199 3.705837 2.749853 4.773177 1.092645 5.679666 5.553722 7.010123 6.900256 7.531171 3.012776 3.012886 9.738380 10.393242 10.187516 11.426423 11.239550 11.803060 3.071304 4.443742 4.402236 2.680750 3.803343 1.776980 1.776857 0.000000 4.913605 10.090302 3.840619 2.340663 4.487414 4.711895 5.029659 6.751226 2.692968 4.103003 3.600623 3.000255 2.139138 5.337841 3.363463 1.082141 3.856581 2.135171 3.377162 5.865813 6.254036 5.735705 6.453179 6.528959 7.774605 7.837978 8.366549 4.564273 4.221125 3.309890 3.641966 2.652244 6.101330 5.868756 5.285011 0.000000 2.779042 5.562539 5.049060 5.843664 2.712047 6.573215 7.703849 8.385693 4.745336 6.089417 5.256450 6.235622 3.418802 7.415381 2.149397 3.855400 1.081014 3.401449 2.157301 7.076678 8.654872 2.527371 2.979725 3.002501 3.741625 3.760207 4.058995 5.979435 4.715356 5.524718 7.307540 5.840807 7.491075 8.208452 7.765740 4.937511 0.000000 5.622319 8.462278 5.685566 4.742150 2.555689 6.837234 7.328689 8.962172 4.692239 6.087642 5.508305 5.172996 3.425215 7.496844 3.854586 2.156707 3.393918 1.083179 2.145761 7.925866 8.577880 3.946370 4.755416 4.809113 6.119296 6.161237 6.696012 6.230377 5.761025 5.167247 5.880368 4.475835 8.146814 8.004824 7.608970 2.476375 4.292179 0.000000 3.950031 11.701472 3.091789 4.415841 8.504784 2.131076 3.236078 2.154537 3.548249 4.069883 2.834045 4.992959 4.672990 3.838516 4.867269 5.939693 6.199820 7.079110 7.184746 1.078450 3.159593 8.972394 9.216299 9.528201 9.993715 10.283340 10.487252 4.763009 2.626085 3.780533 5.556182 5.806740 3.420586 4.891585 3.556273 6.184219 6.607606 8.041612 0.000000 7.491870 15.103826 5.365185 4.919147 10.763732 3.136234 2.101875 2.155198 5.235887 5.466342 4.484485 5.573265 6.697477 4.629423 7.617261 7.370640 8.937960 8.719027 9.422419 3.143687 1.079470 11.629323 11.942591 12.391685 12.992192 13.407696 13.671917 6.500298 5.164417 4.676282 5.362542 6.639444 4.884454 5.180019 3.567079 6.967302 9.685678 9.345702 4.173462 0.000000 5.675231 4.888109 7.729547 7.783782 2.626241 8.510184 9.419265 10.537093 6.940016 8.770954 7.092592 8.493759 5.525946 10.109880 4.739631 5.281956 3.562791 4.271873 3.257036 9.279850 10.548431 2.145293 1.083315 3.400036 2.158434 3.882390 3.389442 8.849286 6.607848 6.861603 9.453876 8.039372 10.348471 10.915497 10.238862 6.160684 3.314219 4.548908 8.996043 11.496556 0.000000 5.783436 4.887666 7.300139 7.765897 2.621631 9.348494 10.324576 11.195582 7.079257 7.840871 8.021452 7.727245 5.642316 9.318354 4.840976 5.408080 3.634594 4.375845 3.326403 9.947882 11.341949 2.145019 3.400007 1.083331 3.882687 2.158753 3.389715 7.397811 7.745476 8.197373 8.680087 6.916397 9.538555 9.823045 9.866879 6.300056 3.350359 4.647430 9.552812 12.307468 4.283259 0.000000 6.832681 2.869339 9.405610 9.879645 4.552411 10.310008 11.365028 12.159727 8.860450 10.520608 8.964935 10.493753 7.493543 11.823072 6.412457 7.498023 5.219303 6.528592 5.297726 10.860420 12.379110 3.388710 2.153713 3.882096 1.082619 3.410482 2.154908 10.463010 8.281095 8.896143 11.518085 10.041785 11.884259 12.656162 12.052773 8.464298 4.491236 6.874555 10.379041 13.382543 2.495386 4.965301 0.000000 6.923651 2.867296 9.055183 9.866216 4.550110 11.015643 12.129706 12.737587 8.971047 9.756102 9.720080 9.881675 7.580751 11.151601 6.488577 7.588417 5.269249 6.597966 5.341327 11.439470 13.065355 3.388660 3.881775 2.154069 3.410175 1.082585 2.154375 9.263146 9.218687 9.967628 10.889995 9.164351 11.183741 11.723668 11.737790 8.567380 4.518415 6.940991 10.867733 14.088871 4.964970 2.496293 4.301246 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4315565 0.0640850 0.0613935 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= 714 714 714 714 714 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 2682.3652294734 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 -0.0521250484 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 2688.3333118553 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 -0.0528014229 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 2687.1672957318 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 -0.0525032179 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 2686.0752950450 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 -0.0524311271 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 2688.0634874202 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 -0.0526642100 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 2688.4672968137 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 -0.0525890323 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 2688.6679683564 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 -0.0526286477 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 2688.8208567090 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 -0.0526607088 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 2688.9287944448 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 -0.0526655002 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 2688.8902521774 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 -0.0526578748 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 2688.8595774381 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 -0.0526423988 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 2688.8889095189 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 -0.0526329138 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 2688.9647539955 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 -0.0526156739 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 2689.0211536215 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 -0.0525961496 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 2689.4045267916 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 -0.0526235012 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 2689.4294061913 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 -0.0526179486 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 2690.5540834769 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 -0.0526824551 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 2689.8444470396 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 -0.0526424893 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 2689.9143169607 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 -0.0526472783 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 2692.2075326417 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 -0.0527322413 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 2696.2271524127 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 -0.0528799864 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 2688.6632247563 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 -0.0523712520 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 2691.3303222279 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 -0.0526573677 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 2692.1908663013 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 -0.0526701650 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 2691.8155778008 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 -0.0526667213 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 2692.1451551636 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 -0.0527097760 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 2692.6957075757 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 -0.0527379685 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 2692.5201889671 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 -0.0527224555 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 2693.1536405072 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 -0.0527445503 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 2692.2839951310 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 -0.0527008494 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 2691.8331138354 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 -0.0526664615 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 2691.2361110364 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 -0.0526243807 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 2691.2299147736 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 -0.0526196753 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 2691.8073792404 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 -0.0526477212 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 2691.4301676958 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 -0.0526354964 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 2691.3108740528 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 -0.0526286472 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 2692.2688037903 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 -0.0526661406 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 2692.4342544428 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 -0.0526687382 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 2691.5878681762 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 -0.0526383194 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 2691.4184485067 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 -0.0526323809 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 2692.1702277214 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 -0.0526622551 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 2692.6149292943 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 -0.0526762088 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 2691.6762940123 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 -0.0526416511 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 2691.4258904850 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 -0.0526326465 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 2692.2401704135 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 -0.0526647901 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 2692.6147127363 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 -0.0526747831 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 2691.6044617592 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 -0.0526388902 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 2691.4207065708 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 -0.0526324597 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 2692.2815037566 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 -0.0526651456 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 2692.6126255144 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 -0.0526768936 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 2691.6680408213 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 -0.0526415398 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 2691.4261552475 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 -0.0526326585 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 2692.2879062113 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 -0.0526654855 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 2692.5950059917 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 -0.0526756752 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 2691.6377768361 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 -0.0526403369 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 2692.3826242337 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 -0.0526684331 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 2691.5115596032 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 -0.0526358059 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 2692.4097255367 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 -0.0526689355 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 2691.5226673002 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 -0.0526361630 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 2692.4374119339 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 -0.0526698617 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 2691.5201069245 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 -0.0526360650 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 2692.4351915677 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 -0.0526698325 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 2691.5162015997 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 -0.0526359742 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 2692.4170938336 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 -0.0526683096 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 2692.6292080508 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 -0.0526770170 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 2691.6749051169 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 -0.0526417413 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 2691.7270327085 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 -0.0526436444 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 2691.7534327430 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 -0.0526446097 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 2691.7685596701 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 -0.0526451632 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 2691.7780678317 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 -0.0526455113 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 2691.7842955744 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 -0.0526457394 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= 1.06D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.50D-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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37886827874 -2044.63079180227 -0.251923523532 -2044.93573106401 -0.304939261736 -2044.95664558738 -0.020914523368 -2044.96879241954 -0.012146832165 -2044.96921986776 -0.000427448220 -2044.96928432972 -0.000064461961 -2044.96928709099 -0.000002761271 -2044.96928737666 -0.000000285669 -2044.96928742192 -0.000000045254 -2044.96928742473 -0.000000002815 -2044.96928742480 -0.000000000065 -2044.96928742493 -0.000000000130 -2044.96928742495 -0.000000000022 -2044.96928742510 -0.000000000154 -2044.96928743 15 2.039007924340e+03 -1.023768053559e+04 3.439051962455e+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. 1.01377634e+00 1.60111104e+00 1.85426854e-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 -0.001122973 -0.014232597 -0.007545819 -0.013735418 -0.006867535 -0.001358907 -0.001251397 -0.011416608 -0.009234325 0.005620647 0.005293042 0.013489080 -0.000285031 0.012474505 0.000112960 -0.011374127 0.000858209 -0.004106938 0.005216054 0.012023397 0.013266522 0.009774223 -0.011052001 -0.003852881 -0.012309672 -0.001673627 0.007283608 0.008693418 0.005587562 -0.007103483 -0.007683262 -0.000276604 0.003825853 0.006494708 0.009312933 -0.007182943 -0.000103313 0.001020827 0.000278716 0.004049846 -0.002412810 -0.000111263 -0.001190363 0.005726401 0.002966821 0.002786804 0.003312024 0.003147415 -0.003609980 -0.001584208 -0.003613502 0.000922266 0.004264657 0.002029032 0.006499128 -0.003906097 0.001652812 -0.011265095 -0.006942153 -0.010055477 0.016351421 -0.002046151 0.006470440 -0.006610593 -0.003809643 -0.001767842 0.002097816 -0.001697314 0.004545046 0.000475887 0.003943018 -0.002693875 -0.000386748 -0.003654445 0.003498131 -0.002689142 0.002060494 -0.004064549 0.006841845 0.003560163 0.000674208 -0.001523752 -0.000348918 -0.000115625 0.000606843 0.000062026 -0.001682906 0.001054820 0.001882858 -0.000387497 0.000402513 -0.001060748 0.000790512 -0.002088020 -0.000495031 0.000664573 -0.001593954 -0.001440378 -0.000799195 0.001230253 0.002070326 -0.001051991 -0.001340571 -0.000305379 0.001862048 0.001874294 -0.000879047 -0.000223246 -0.000489199 0.000756260 0.000719262 -0.001538989 0.000629246 -0.000099891 -0.000320141 0.000737941 0.000013215 0.000369159 0.000093322 0.000230952 0.001522137 0.000853372 -0.000539518 0.001543938 0.000520590 0.000151199 -0.000896097 -0.000813511 0.000398965 -0.001020182 -0.000128367 -0.000479695 0.016351421 0.005174838 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97470614108 -2044.97470773773 -0.000001596654 -2044.97470774112 -0.000000003392 -2044.97470775511 -0.000000013984 -2044.97470775511 -0.000000000005 -2044.97470775530 -0.000000000189 -2044.97470775564 -0.000000000336 -2044.97470775556 0.000000000076 -2044.97470776 8 2.038177666883e+03 -1.019142450131e+04 3.416544407563e+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) PT884552.500S Tue Jul 20 15:26:05 2021 1.30127166e+00 1.50104818e+00 4.87021075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9747078 3.529E-9 8.757E-5 -12.6037926,2.3825395,10.2212531,16.0183267,-12.5649454,-4.0236204 C01 [X(C19H17Cl2N3O3)] -0.8816211 1.7567764 -0.5657951 -0.000001823 0.000034256 0.000017595 0.000010547 -0.000000530 0.000013265 -0.000086160 -0.000074886 -0.000029108 -0.000168005 -0.000164346 0.000044878 0.000244568 0.000035413 0.000056886 0.000041179 -0.000093930 -0.000082917 0.000039463 -0.000000919 -0.000047633 0.000022799 -0.000002301 -0.000022212 0.000263907 0.000337002 -0.000044303 0.000024420 0.000188310 0.000002511 0.000092559 -0.000104553 -0.000054198 0.000001970 -0.000186350 -0.000068005 0.000030931 -0.000237617 -0.000079806 -0.000133430 -0.000019028 0.000023204 0.000148573 0.000021928 0.000003077 -0.000066655 0.000082194 0.000036587 -0.000093809 0.000016069 -0.000016982 0.000144820 -0.000022833 0.000031132 -0.000362827 -0.000000581 0.000005199 -0.000041445 0.000128009 0.000103886 -0.000177583 0.000074496 0.000009419 -0.000065000 0.000012589 -0.000203469 -0.000003992 -0.000042587 -0.000002013 0.000153968 0.000002387 0.000165131 -0.000006623 -0.000017803 0.000115546 -0.000166703 -0.000040995 -0.000040408 0.000016984 0.000036608 -0.000116858 0.000008951 -0.000031671 -0.000016789 -0.000055709 -0.000034100 0.000140197 -0.000048923 -0.000038705 0.000052238 -0.000031174 0.000083175 0.000009309 -0.000010119 0.000051618 -0.000004147 0.000030443 0.000010491 -0.000016359 0.000055664 0.000013276 -0.000012845 0.000024023 -0.000028229 0.000044864 0.000021930 0.000036511 0.000017121 0.000054055 -0.000021868 -0.000033070 0.000018406 0.000020602 0.000019408 0.000027639 -0.000018712 -0.000034100 0.000008012 -0.000001611 -0.000004952 -0.000023097 -0.000000527 0.000018875 0.000003414 0.000005683 -0.000010357 0.000017425 -0.000012976 0.000013167 0.000036426 0.000007044 -0.000002960 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-BELVIS15 PAULAPLA Optimization difenoconazole_RS CONF85 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_RS CONF85 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_RS/octanol/CONF85/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 1.7707 1.7664 1.4218 1.4534 1.413 1.4363 1.3761 1.3932 1.3603 1.4509 1.3458 1.3215 1.3249 1.3622 1.5396 1.5382 1.5309 1.5178 1.0924 1.0878 1.0892 1.0893 1.0948 1.3987 1.4014 1.0926 1.0943 1.0926 1.3933 1.3863 1.0821 1.3921 1.081 1.3936 1.0832 1.0784 1.0795 1.3902 1.39 1.3929 1.0833 1.393 1.0833 1.3917 1.0826 1.3917 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 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -13.5093 -130.0782 107.6317 -8.2448 113.7268 -125.5413 31.3945 149.8004 -89.6824 -35.897 -156.2801 83.5709 2.6304 -177.3465 88.6954 -94.1777 -178.0254 -0.3212 89.3657 -149.1641 -31.2169 -87.8826 33.5876 151.5348 0.3971 -179.6149 177.9294 -2.0827 0.1501 -179.509 -0.2826 179.7301 0.0778 179.7305 50.884 -69.6438 171.3965 -64.5074 174.9648 56.0051 174.0137 53.4859 -65.4738 49.5524 -132.3267 167.4722 -14.4069 -73.1805 104.9404 26.3928 142.7186 -92.0207 -92.6658 23.66 148.9207 140.8674 -102.8068 22.454 55.3434 174.6983 -65.3104 170.1252 -70.5199 49.4714 -63.2233 56.1316 176.1229 -0.181 179.222 -178.3455 1.0575 -179.3356 0.775 -1.0726 179.0381 179.0384 -0.7942 -0.4006 179.7669 0.4296 -179.7131 -179.682 0.1753 179.7261 -0.2979 -0.4428 179.5332 -179.7385 0.2839 0.4018 -179.5759 177.1146 -2.9218 0.0556 -179.9808 -177.0898 2.9093 -0.0246 179.9745 0.0019 -179.8352 -179.9613 0.2016 -0.0628 179.853 179.9381 -0.1461 -179.9363 -0.0914 -0.0997 179.7453 179.9671 0.1221 0.0514 -179.7936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00023 0.00259 0.00365 0.00410 0.00591 0.00799 0.01037 0.01183 0.01398 0.01466 0.01642 0.01734 0.01758 0.01818 0.01847 0.02114 0.02143 0.02336 0.02352 0.02520 0.02542 0.02570 0.02682 0.02744 0.02956 0.03000 0.03076 0.03564 0.03652 0.03772 0.04225 0.04392 0.04413 0.04492 0.05003 0.05088 0.05611 0.05875 0.06191 0.06778 0.07317 0.08482 0.09186 0.09504 0.10335 0.10656 0.10675 0.10933 0.10939 0.11047 0.11542 0.11608 0.11716 0.11844 0.12073 0.12196 0.12259 0.12372 0.14475 0.14772 0.15412 0.15565 0.15860 0.17354 0.17435 0.17555 0.17970 0.19265 0.19483 0.19586 0.20412 0.20617 0.21598 0.22008 0.23343 0.23425 0.23796 0.24144 0.24765 0.24979 0.25033 0.25651 0.27803 0.29236 0.29497 0.29674 0.29927 0.31321 0.31839 0.33089 0.33266 0.33413 0.33548 0.33916 0.34184 0.34626 0.34648 0.35138 0.35544 0.35911 0.35922 0.36122 0.36173 0.36214 0.36346 0.36581 0.36735 0.36890 0.37295 0.38175 0.40347 0.40591 0.41178 0.42797 0.43119 0.44115 0.44484 0.45667 0.46599 0.46741 0.48184 0.49782 0.51036 0.51788 0.52171 0.55718 Angle between quadratic step and forces= 85.13 degrees. 1 2 3 0.04622235 0.00107674 0.00000061 0.00055738 0.00000060 0.00000055 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 3.34622 3.33809 2.68679 2.74648 2.67017 2.71418 2.60050 2.63285 2.57060 2.74184 2.54320 2.49734 2.50372 2.57422 2.90946 2.90686 2.89293 2.86829 2.06439 2.05572 2.05820 2.05839 2.06889 2.64323 2.64830 2.06466 2.06793 2.06480 2.63292 2.61981 2.04495 2.63076 2.04282 2.63359 2.04691 2.03798 2.03990 2.62709 2.62673 2.63222 2.04717 2.63238 2.04720 2.62999 2.04585 2.62986 2.04579 1.91436 1.85651 2.08267 2.13441 1.91146 2.23650 1.79318 1.79583 1.84896 1.92985 1.94159 1.88196 1.94332 1.91646 1.79102 1.92033 1.87310 1.99397 1.94141 1.93520 1.97075 1.88536 1.89472 1.91430 1.89686 1.90076 1.79635 1.88220 1.92551 1.98312 1.95190 1.91975 2.16859 2.07922 2.03494 1.92782 1.91473 1.93368 1.89079 1.89920 1.89679 2.12957 2.01674 2.13683 2.13609 2.06583 2.08127 2.07655 2.09590 2.11073 2.08123 2.11548 2.08647 2.15150 2.03112 2.10056 1.92383 2.14113 2.21823 2.00045 2.12692 2.15579 2.08319 2.07947 2.11941 2.08433 2.09058 2.10827 2.08414 2.09039 2.10865 2.07666 2.10139 2.10513 2.07689 2.10190 2.10440 2.07958 2.07867 2.12494 -0.23578 -2.27029 1.87853 -0.14390 1.98491 -2.19111 0.54794 2.61451 -1.56525 -0.62652 -2.72760 1.45859 0.04591 -3.09528 1.54803 -1.64371 -3.10713 -0.00561 1.55973 -2.60340 -0.54484 -1.53384 0.58621 2.64478 0.00693 -3.13487 3.10545 -0.03635 0.00262 -3.13302 -0.00493 3.13688 0.00136 3.13689 0.88809 -1.21551 2.99143 -1.12587 3.05371 0.97747 3.03711 0.93351 -1.14273 0.86485 -2.30954 2.92294 -0.25145 -1.27724 1.83156 0.46064 2.49091 -1.60606 -1.61732 0.41294 2.59916 2.45860 -1.79432 0.39190 0.96592 3.04906 -1.13988 2.96925 -1.23080 0.86344 -1.10345 0.97968 3.07393 -0.00316 3.12801 -3.11272 0.01846 -3.13000 0.01353 -0.01872 3.12480 3.12481 -0.01386 -0.00699 3.13752 0.00750 -3.13659 -3.13604 0.00306 3.13681 -0.00520 -0.00773 3.13345 -3.13703 0.00495 0.00701 -3.13419 3.09123 -0.05099 0.00097 -3.14126 -3.09080 0.05078 -0.00043 3.14115 0.00003 -3.13872 -3.14092 0.00352 -0.00110 3.13903 3.14051 -0.00255 -3.14048 -0.00159 -0.00174 3.13715 3.14102 0.00213 0.00090 -3.13799 -0.00004 -0.00001 0.00003 0.00002 -0.00024 0.00004 -0.00019 0.00005 -0.00006 -0.00012 -0.00013 -0.00014 -0.00003 -0.00002 0.00012 -0.00013 -0.00008 -0.00001 0.00000 0.00004 0.00004 0.00000 0.00004 -0.00010 0.00008 -0.00000 0.00005 0.00006 0.00010 -0.00008 0.00004 0.00007 -0.00002 0.00011 0.00002 0.00001 0.00001 0.00005 -0.00012 -0.00003 0.00001 0.00012 0.00001 0.00010 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00010 -0.00014 0.00005 0.00009 -0.00004 -0.00004 0.00007 -0.00002 -0.00003 -0.00004 -0.00006 0.00008 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00000 -0.00023 0.00007 0.00004 0.00015 0.00006 -0.00010 0.00001 -0.00002 0.00001 0.00005 0.00000 -0.00005 0.00011 -0.00011 0.00000 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00006 0.00003 -0.00004 0.00001 0.00011 -0.00005 -0.00005 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00005 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00001 0.00003 -0.00000 0.00003 0.00004 0.00001 -0.00001 -0.00006 0.00003 -0.00002 -0.00004 0.00005 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00001 0.00001 0.00000 -0.00004 -0.00005 0.00006 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00004 0.00048 0.00045 -0.00084 0.00040 -0.00061 0.00065 -0.00009 -0.00037 -0.00031 -0.00027 0.00010 -0.00003 0.00043 -0.00036 -0.00063 -0.00001 -0.00004 0.00026 0.00014 -0.00002 0.00021 -0.00052 0.00041 -0.00001 0.00017 0.00009 0.00043 -0.00038 0.00008 -0.00001 -0.00009 0.00053 0.00008 0.00003 0.00003 -0.00027 0.00016 0.00046 -0.00001 -0.00015 0.00011 -0.00004 -0.00005 0.00011 -0.00012 -0.00073 -0.00102 -0.00031 -0.00081 0.00012 0.00064 -0.00007 -0.00012 0.00004 0.00012 -0.00055 0.00053 -0.00034 0.00022 -0.00035 -0.00039 0.00000 -0.00015 0.00073 0.00011 -0.00041 0.00084 -0.00023 0.00100 0.00004 -0.00130 -0.00055 0.00010 -0.00002 0.00103 0.00007 -0.00063 0.00051 -0.00024 -0.00020 0.00022 0.00035 -0.00005 -0.00022 -0.00008 -0.00024 -0.00024 -0.00007 0.00031 -0.00000 0.00017 -0.00018 -0.00008 -0.00035 0.00043 0.00025 -0.00022 -0.00003 0.00072 -0.00040 -0.00033 -0.00004 0.00037 -0.00033 0.00011 -0.00004 -0.00007 -0.00290 0.00284 0.00008 -0.00007 -0.00003 0.00010 0.00002 0.00055 -0.00057 -0.00004 0.00007 -0.00004 0.00002 -0.00051 0.00050 0.00003 -0.00003 -0.00000 -0.00048 -0.00119 -0.00117 -0.00185 -0.00242 -0.00251 0.00258 0.00301 0.00342 -0.00369 -0.00463 -0.00392 -0.04835 -0.04405 0.07212 0.07247 0.00085 -0.00025 0.00011 0.00169 0.00049 0.00145 0.00304 0.00183 0.00022 0.00046 -0.00100 -0.00077 0.00021 -0.00001 -0.00009 -0.00033 -0.00008 0.00014 0.00183 0.00034 0.00130 0.00142 -0.00008 0.00089 0.00137 -0.00013 0.00084 -0.00341 -0.00049 -0.00393 -0.00101 -0.00334 -0.00042 0.00330 0.00357 0.00360 0.00407 0.00435 0.00438 0.00342 0.00370 0.00373 0.00141 0.00149 0.00139 0.00062 0.00070 0.00060 0.00158 0.00167 0.00156 0.00477 0.00444 0.00192 0.00159 -0.00522 -0.00280 -0.00250 -0.00008 0.00116 0.00054 0.00148 0.00086 0.00033 0.00199 -0.00211 -0.00045 0.00071 -0.00375 0.00133 -0.00313 -0.00128 0.00288 -0.00291 0.00125 -0.00116 0.00083 -0.00159 0.00040 -0.00023 -0.00022 0.00004 0.00005 0.00166 0.00003 -0.00035 -0.00199 0.00141 0.00137 0.00140 0.00136 0.00033 -0.00022 0.00196 0.00142 -0.00187 -0.00133 -0.00183 -0.00129 -0.00023 -0.00004 0.00048 0.00045 -0.00084 0.00040 -0.00061 0.00065 -0.00009 -0.00037 -0.00031 -0.00027 0.00010 -0.00003 0.00043 -0.00036 -0.00063 -0.00001 -0.00004 0.00026 0.00014 -0.00002 0.00021 -0.00052 0.00041 -0.00001 0.00017 0.00009 0.00043 -0.00038 0.00008 -0.00001 -0.00009 0.00053 0.00008 0.00003 0.00003 -0.00027 0.00016 0.00046 -0.00001 -0.00016 0.00011 -0.00004 -0.00005 0.00011 -0.00012 -0.00073 -0.00102 -0.00031 -0.00081 0.00012 0.00064 -0.00007 -0.00012 0.00004 0.00012 -0.00055 0.00053 -0.00034 0.00022 -0.00035 -0.00039 0.00000 -0.00015 0.00073 0.00011 -0.00041 0.00084 -0.00023 0.00100 0.00004 -0.00130 -0.00056 0.00011 -0.00001 0.00103 0.00007 -0.00063 0.00051 -0.00024 -0.00020 0.00022 0.00035 -0.00005 -0.00022 -0.00008 -0.00024 -0.00024 -0.00007 0.00031 -0.00000 0.00017 -0.00018 -0.00008 -0.00035 0.00043 0.00025 -0.00022 -0.00003 0.00072 -0.00040 -0.00033 -0.00004 0.00037 -0.00033 0.00011 -0.00004 -0.00007 -0.00290 0.00284 0.00008 -0.00007 -0.00003 0.00010 0.00002 0.00055 -0.00057 -0.00004 0.00007 -0.00004 0.00002 -0.00051 0.00050 0.00003 -0.00003 -0.00000 -0.00048 -0.00119 -0.00117 -0.00185 -0.00242 -0.00251 0.00258 0.00301 0.00342 -0.00369 -0.00463 -0.00392 -0.04835 -0.04405 0.07213 0.07247 0.00085 -0.00025 0.00011 0.00170 0.00049 0.00145 0.00304 0.00183 0.00022 0.00046 -0.00101 -0.00077 0.00021 -0.00001 -0.00009 -0.00033 -0.00008 0.00014 0.00183 0.00034 0.00130 0.00142 -0.00008 0.00089 0.00137 -0.00013 0.00084 -0.00341 -0.00049 -0.00393 -0.00101 -0.00334 -0.00042 0.00330 0.00357 0.00360 0.00407 0.00435 0.00438 0.00342 0.00370 0.00373 0.00141 0.00149 0.00139 0.00062 0.00070 0.00060 0.00158 0.00167 0.00156 0.00477 0.00444 0.00192 0.00159 -0.00521 -0.00279 -0.00250 -0.00008 0.00116 0.00054 0.00148 0.00086 0.00033 0.00199 -0.00211 -0.00045 0.00071 -0.00375 0.00133 -0.00313 -0.00128 0.00288 -0.00291 0.00125 -0.00116 0.00083 -0.00159 0.00040 -0.00023 -0.00022 0.00004 0.00005 0.00166 0.00003 -0.00035 -0.00199 0.00141 0.00137 0.00140 0.00136 0.00033 -0.00022 0.00196 0.00142 -0.00187 -0.00133 -0.00183 -0.00129 3.34598 3.33805 2.68727 2.74693 2.66933 2.71458 2.59989 2.63350 2.57051 2.74147 2.54289 2.49707 2.50381 2.57419 2.90989 2.90650 2.89230 2.86828 2.06435 2.05597 2.05834 2.05837 2.06910 2.64271 2.64871 2.06464 2.06810 2.06489 2.63335 2.61943 2.04503 2.63075 2.04273 2.63412 2.04699 2.03800 2.03993 2.62682 2.62689 2.63268 2.04715 2.63222 2.04731 2.62995 2.04580 2.62997 2.04567 1.91364 1.85549 2.08236 2.13360 1.91159 2.23714 1.79311 1.79571 1.84900 1.92997 1.94104 1.88249 1.94299 1.91668 1.79067 1.91993 1.87310 1.99382 1.94214 1.93532 1.97034 1.88619 1.89449 1.91530 1.89690 1.89946 1.79579 1.88230 1.92549 1.98414 1.95198 1.91912 2.16910 2.07898 2.03474 1.92804 1.91508 1.93363 1.89057 1.89913 1.89655 2.12933 2.01667 2.13714 2.13609 2.06600 2.08109 2.07647 2.09555 2.11116 2.08148 2.11526 2.08644 2.15222 2.03072 2.10023 1.92379 2.14150 2.21790 2.00056 2.12689 2.15572 2.08029 2.08230 2.11948 2.08426 2.09056 2.10837 2.08416 2.09094 2.10808 2.07662 2.10146 2.10510 2.07690 2.10138 2.10490 2.07960 2.07864 2.12494 -0.23626 -2.27148 1.87735 -0.14575 1.98249 -2.19362 0.55052 2.61752 -1.56183 -0.63021 -2.73223 1.45467 -0.00244 -3.13933 1.62015 -1.57124 -3.10628 -0.00586 1.55984 -2.60171 -0.54435 -1.53239 0.58925 2.64661 0.00715 -3.13442 3.10445 -0.03712 0.00283 -3.13304 -0.00502 3.13655 0.00128 3.13703 0.88993 -1.21518 2.99274 -1.12445 3.05363 0.97836 3.03848 0.93337 -1.14190 0.86144 -2.31002 2.91901 -0.25246 -1.28058 1.83114 0.46394 2.49448 -1.60246 -1.61325 0.41729 2.60353 2.46202 -1.79062 0.39562 0.96733 3.05055 -1.13849 2.96986 -1.23010 0.86404 -1.10187 0.98135 3.07549 0.00161 3.13245 -3.11079 0.02004 -3.13521 0.01073 -0.02122 3.12472 3.12597 -0.01332 -0.00552 3.13838 0.00783 -3.13460 -3.13815 0.00261 3.13753 -0.00895 -0.00639 3.13032 -3.13831 0.00783 0.00410 -3.13294 3.09007 -0.05016 -0.00062 -3.14086 -3.09103 0.05056 -0.00039 3.14120 0.00170 -3.13868 -3.14127 0.00153 0.00031 3.14040 -3.14128 -0.00119 -3.14016 -0.00181 0.00022 3.13857 3.13915 0.00080 -0.00094 -3.13928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000050 0.211872 0.046473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.451384e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.7842955744 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 -0.0526457394 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.871508 0.000000 3.035190 10.521074 0.000000 4.593716 11.369895 2.263033 0.000000 5.117468 5.908883 6.426925 6.326325 0.000000 4.435823 11.968061 2.845170 2.912951 7.852461 0.000000 5.735504 13.136287 3.795129 3.153016 8.684707 1.360305 0.000000 5.893520 13.663583 4.171738 4.650799 9.920104 2.190788 2.258738 0.000000 3.211492 10.306122 1.421786 1.412992 5.728219 2.493036 3.318098 4.403967 0.000000 4.351362 11.498087 1.453377 2.321633 7.137277 3.656943 4.212608 4.620239 2.350723 0.000000 3.471574 10.674871 2.435222 2.387276 6.421427 1.450921 2.462615 3.601819 1.539620 3.536155 0.000000 5.014683 11.678389 2.329795 1.436283 6.704126 3.910256 4.149199 5.242264 2.281105 1.530875 3.574765 0.000000 2.778151 8.941379 2.443907 2.438228 4.192452 3.823920 4.689136 5.831884 1.538247 3.348343 2.518232 3.095682 0.000000 5.337558 12.815607 2.434550 3.191065 8.608203 3.643315 3.949403 3.849314 3.372660 1.517836 4.098438 2.560436 4.656461 0.000000 1.770741 7.710517 3.028917 3.755508 3.684869 4.556351 5.641435 6.434171 2.597037 4.139607 3.251463 4.257827 1.398737 5.431278 0.000000 4.046785 9.061401 3.594868 2.754741 3.627734 4.760210 5.349646 6.845149 2.535546 4.132184 3.468484 3.370010 1.401421 5.486661 2.382325 0.000000 2.684208 6.498456 4.362662 4.873109 2.435936 5.877906 6.916795 7.803066 3.880733 5.341263 4.509218 5.310575 2.447033 6.715361 1.393281 2.774462 0.000000 4.539693 8.080347 4.772611 4.132969 2.353699 6.033286 6.670966 8.143694 3.832798 5.329218 4.664395 4.612246 2.442817 6.754424 2.771441 1.386344 2.416838 0.000000 3.992904 6.726795 5.076965 5.014049 1.376126 6.504455 7.354809 8.560609 4.355246 5.837448 5.086499 5.446792 2.818109 7.284441 2.399721 2.398339 1.392139 1.393637 0.000000 4.584850 12.339037 3.161481 3.937944 8.699866 1.345804 2.210194 1.324911 3.365120 3.947753 2.515615 4.631755 4.686090 3.580601 5.167116 5.804682 6.527769 7.044245 7.350097 0.000000 6.420783 14.054893 4.417860 4.194014 9.846344 2.095200 1.321537 1.362219 4.305971 4.704327 3.495113 4.926426 5.761771 4.018476 6.606493 6.543413 7.940042 7.880292 8.496093 2.101543 0.000000 5.277214 4.516686 7.130095 7.372846 1.393242 8.600696 9.560283 10.587823 6.586279 7.954646 7.181637 7.732503 5.065453 9.402314 4.214913 4.786822 2.823282 3.637881 2.390202 9.311341 10.659160 0.000000 5.612292 4.023944 7.780799 8.036119 2.402694 8.889639 9.870269 10.869514 7.151929 8.768812 7.473699 8.585216 5.685682 10.150826 4.757061 5.505056 3.441622 4.436000 3.224515 9.581175 10.963567 1.390196 0.000000 5.674460 4.023584 7.542352 8.026342 2.399908 9.354221 10.370235 11.236017 7.228790 8.255008 7.987754 8.164998 5.750041 9.712534 4.814493 5.573992 3.483875 4.493059 3.264401 9.953426 11.403244 1.390004 2.424920 0.000000 6.289893 2.729883 8.749322 9.232001 3.673321 9.895343 10.953624 11.776258 8.250669 9.783049 8.522143 9.740843 6.827606 11.134801 5.747385 6.790367 4.467494 5.769051 4.487782 10.466465 11.983720 2.403209 1.392910 2.799501 0.000000 6.346073 2.729109 8.537829 9.223795 3.671440 10.316262 11.407796 12.116746 8.317939 9.324442 8.977944 9.371899 6.881767 10.736101 5.795519 6.846738 4.500525 5.813271 4.516741 10.809655 12.388746 2.402982 2.799218 1.392994 2.431461 0.000000 6.614442 1.766439 9.078281 9.752361 4.142598 10.548586 11.659572 12.354884 8.762016 10.018998 9.202535 10.077902 7.338296 11.389037 6.187335 7.354957 4.895741 6.330269 4.992669 11.033552 12.642855 2.750248 2.399128 2.399301 1.391731 1.391661 0.000000 4.433123 11.177242 2.061816 3.203192 7.057943 4.646639 5.290216 5.533995 3.098274 1.092430 4.401728 2.179086 3.716570 2.163129 4.270114 4.460095 5.324704 5.474900 5.843117 4.822309 5.739181 7.792237 8.713585 7.910489 9.658914 8.939534 9.744309 0.000000 2.766613 9.969544 2.767555 3.327551 6.236351 2.065248 3.279713 3.933140 2.163785 4.107186 1.087838 4.386455 2.696441 4.707586 2.933081 3.826485 4.145748 4.823241 4.948564 2.687688 4.124064 6.806852 6.968689 7.603086 7.903006 8.469588 8.588898 4.819875 0.000000 4.198877 10.831008 3.354895 2.590272 6.304313 2.073015 2.594186 4.223979 2.151966 4.301775 1.089151 3.978568 2.779564 4.905306 3.642677 3.332364 4.706023 4.460929 5.039996 3.319384 3.817324 7.161886 7.375646 8.111009 8.502318 9.149571 9.307051 5.190522 1.771277 0.000000 6.061982 12.734571 3.237348 2.051359 7.626893 4.338166 4.250276 5.398600 3.191913 2.206018 4.269608 1.089254 4.109456 2.663240 5.325711 4.226567 6.362122 5.454890 6.406581 5.041613 4.908385 8.715643 9.580006 9.156040 10.766642 10.390490 11.117047 2.840296 5.189099 4.570064 0.000000 5.087193 11.116104 2.869418 2.086577 6.017976 4.790658 5.116408 6.267766 2.735964 2.188373 4.191510 1.094810 2.988676 3.452244 4.076017 2.961097 4.901252 4.002078 4.859752 5.553007 5.975364 7.084246 8.053042 7.439333 9.221911 8.689945 9.487138 2.367136 4.895277 4.508479 1.789014 0.000000 5.173107 12.755605 2.658985 4.002894 8.989255 3.848218 4.357306 3.686760 3.845070 2.157930 4.397737 3.493450 5.081309 1.092570 5.617107 6.096736 6.921314 7.315259 7.668637 3.409589 4.216502 9.648255 10.343852 9.893255 11.225928 10.811502 11.428324 2.527418 4.791680 5.338416 3.733918 4.302589 0.000000 6.281891 13.549657 3.378381 3.831452 9.236452 4.639099 4.754476 4.689426 4.258381 2.149759 5.097650 2.894533 5.448928 1.094304 6.273648 6.119850 7.487875 7.351279 7.955889 4.597293 4.749241 10.076372 10.916336 10.312138 11.917900 11.365968 12.109108 2.472261 5.763029 5.826254 2.668933 3.663464 1.772962 0.000000 5.641331 13.261964 2.742106 2.968559 8.885230 2.977815 3.007570 3.069528 3.314410 2.162199 3.705837 2.749853 4.773177 1.092645 5.679666 5.553722 7.010123 6.900256 7.531171 3.012776 3.012886 9.738380 10.393242 10.187516 11.426423 11.239550 11.803060 3.071304 4.443742 4.402236 2.680750 3.803343 1.776980 1.776857 0.000000 4.913605 10.090302 3.840619 2.340663 4.487414 4.711895 5.029659 6.751226 2.692968 4.103003 3.600623 3.000255 2.139138 5.337841 3.363463 1.082141 3.856581 2.135171 3.377162 5.865813 6.254036 5.735705 6.453179 6.528959 7.774605 7.837978 8.366549 4.564273 4.221125 3.309890 3.641966 2.652244 6.101330 5.868756 5.285011 0.000000 2.779042 5.562539 5.049060 5.843664 2.712047 6.573215 7.703849 8.385693 4.745336 6.089417 5.256450 6.235622 3.418802 7.415381 2.149397 3.855400 1.081014 3.401449 2.157301 7.076678 8.654872 2.527371 2.979725 3.002501 3.741625 3.760207 4.058995 5.979435 4.715356 5.524718 7.307540 5.840807 7.491075 8.208452 7.765740 4.937511 0.000000 5.622319 8.462278 5.685566 4.742150 2.555689 6.837234 7.328689 8.962172 4.692239 6.087642 5.508305 5.172996 3.425215 7.496844 3.854586 2.156707 3.393918 1.083179 2.145761 7.925866 8.577880 3.946370 4.755416 4.809113 6.119296 6.161237 6.696012 6.230377 5.761025 5.167247 5.880368 4.475835 8.146814 8.004824 7.608970 2.476375 4.292179 0.000000 3.950031 11.701472 3.091789 4.415841 8.504784 2.131076 3.236078 2.154537 3.548249 4.069883 2.834045 4.992959 4.672990 3.838516 4.867269 5.939693 6.199820 7.079110 7.184746 1.078450 3.159593 8.972394 9.216299 9.528201 9.993715 10.283340 10.487252 4.763009 2.626085 3.780533 5.556182 5.806740 3.420586 4.891585 3.556273 6.184219 6.607606 8.041612 0.000000 7.491870 15.103826 5.365185 4.919147 10.763732 3.136234 2.101875 2.155198 5.235887 5.466342 4.484485 5.573265 6.697477 4.629423 7.617261 7.370640 8.937960 8.719027 9.422419 3.143687 1.079470 11.629323 11.942591 12.391685 12.992192 13.407696 13.671917 6.500298 5.164417 4.676282 5.362542 6.639444 4.884454 5.180019 3.567079 6.967302 9.685678 9.345702 4.173462 0.000000 5.675231 4.888109 7.729547 7.783782 2.626241 8.510184 9.419265 10.537093 6.940016 8.770954 7.092592 8.493759 5.525946 10.109880 4.739631 5.281956 3.562791 4.271873 3.257036 9.279850 10.548431 2.145293 1.083315 3.400036 2.158434 3.882390 3.389442 8.849286 6.607848 6.861603 9.453876 8.039372 10.348471 10.915497 10.238862 6.160684 3.314219 4.548908 8.996043 11.496556 0.000000 5.783436 4.887666 7.300139 7.765897 2.621631 9.348494 10.324576 11.195582 7.079257 7.840871 8.021452 7.727245 5.642316 9.318354 4.840976 5.408080 3.634594 4.375845 3.326403 9.947882 11.341949 2.145019 3.400007 1.083331 3.882687 2.158753 3.389715 7.397811 7.745476 8.197373 8.680087 6.916397 9.538555 9.823045 9.866879 6.300056 3.350359 4.647430 9.552812 12.307468 4.283259 0.000000 6.832681 2.869339 9.405610 9.879645 4.552411 10.310008 11.365028 12.159727 8.860450 10.520608 8.964935 10.493753 7.493543 11.823072 6.412457 7.498023 5.219303 6.528592 5.297726 10.860420 12.379110 3.388710 2.153713 3.882096 1.082619 3.410482 2.154908 10.463010 8.281095 8.896143 11.518085 10.041785 11.884259 12.656162 12.052773 8.464298 4.491236 6.874555 10.379041 13.382543 2.495386 4.965301 0.000000 6.923651 2.867296 9.055183 9.866216 4.550110 11.015643 12.129706 12.737587 8.971047 9.756102 9.720080 9.881675 7.580751 11.151601 6.488577 7.588417 5.269249 6.597966 5.341327 11.439470 13.065355 3.388660 3.881775 2.154069 3.410175 1.082585 2.154375 9.263146 9.218687 9.967628 10.889995 9.164351 11.183741 11.723668 11.737790 8.567380 4.518415 6.940991 10.867733 14.088871 4.964970 2.496293 4.301246 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4315565 0.0640850 0.0613935 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= 1.06D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.50D-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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97470775512 -2044.97470776 1 2.038177666292e+03 -1.019142450406e+04 3.416544410910e+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. 13687 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= 3.17D+02 5.94D+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= 5.38D+01 1.01D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 3.91D-01 6.16D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.17D-03 3.13D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.38D-06 2.07D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.61D-08 1.07D-05. 62 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.33D-11 3.15D-07. 4 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.74D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 853 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.862 -26.250 348.565 8.692 -24.596 302.575 462.707 -33.078 412.035 14.012 -37.673 356.452 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT149109.900S Tue Jul 20 18:01:42 2021 1.30127096e+00 1.50104789e+00 4.87020641e-01 4.48862232e+02 -2.62495352e+01 3.48565029e+02 8.69184543e+00 -2.45964075e+01 3.02575441e+02 -9.3938 -5.5437 -2.7673 -0.0009 0.0005 0.0014 10.3425 24.6431 28.5889 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 20-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_RS/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_RS CONF85 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 2691.7842955744 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 -0.0526457394 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.871508 0.000000 3.035190 10.521074 0.000000 4.593716 11.369895 2.263033 0.000000 5.117468 5.908883 6.426925 6.326325 0.000000 4.435823 11.968061 2.845170 2.912951 7.852461 0.000000 5.735504 13.136287 3.795129 3.153016 8.684707 1.360305 0.000000 5.893520 13.663583 4.171738 4.650799 9.920104 2.190788 2.258738 0.000000 3.211492 10.306122 1.421786 1.412992 5.728219 2.493036 3.318098 4.403967 0.000000 4.351362 11.498087 1.453377 2.321633 7.137277 3.656943 4.212608 4.620239 2.350723 0.000000 3.471574 10.674871 2.435222 2.387276 6.421427 1.450921 2.462615 3.601819 1.539620 3.536155 0.000000 5.014683 11.678389 2.329795 1.436283 6.704126 3.910256 4.149199 5.242264 2.281105 1.530875 3.574765 0.000000 2.778151 8.941379 2.443907 2.438228 4.192452 3.823920 4.689136 5.831884 1.538247 3.348343 2.518232 3.095682 0.000000 5.337558 12.815607 2.434550 3.191065 8.608203 3.643315 3.949403 3.849314 3.372660 1.517836 4.098438 2.560436 4.656461 0.000000 1.770741 7.710517 3.028917 3.755508 3.684869 4.556351 5.641435 6.434171 2.597037 4.139607 3.251463 4.257827 1.398737 5.431278 0.000000 4.046785 9.061401 3.594868 2.754741 3.627734 4.760210 5.349646 6.845149 2.535546 4.132184 3.468484 3.370010 1.401421 5.486661 2.382325 0.000000 2.684208 6.498456 4.362662 4.873109 2.435936 5.877906 6.916795 7.803066 3.880733 5.341263 4.509218 5.310575 2.447033 6.715361 1.393281 2.774462 0.000000 4.539693 8.080347 4.772611 4.132969 2.353699 6.033286 6.670966 8.143694 3.832798 5.329218 4.664395 4.612246 2.442817 6.754424 2.771441 1.386344 2.416838 0.000000 3.992904 6.726795 5.076965 5.014049 1.376126 6.504455 7.354809 8.560609 4.355246 5.837448 5.086499 5.446792 2.818109 7.284441 2.399721 2.398339 1.392139 1.393637 0.000000 4.584850 12.339037 3.161481 3.937944 8.699866 1.345804 2.210194 1.324911 3.365120 3.947753 2.515615 4.631755 4.686090 3.580601 5.167116 5.804682 6.527769 7.044245 7.350097 0.000000 6.420783 14.054893 4.417860 4.194014 9.846344 2.095200 1.321537 1.362219 4.305971 4.704327 3.495113 4.926426 5.761771 4.018476 6.606493 6.543413 7.940042 7.880292 8.496093 2.101543 0.000000 5.277214 4.516686 7.130095 7.372846 1.393242 8.600696 9.560283 10.587823 6.586279 7.954646 7.181637 7.732503 5.065453 9.402314 4.214913 4.786822 2.823282 3.637881 2.390202 9.311341 10.659160 0.000000 5.612292 4.023944 7.780799 8.036119 2.402694 8.889639 9.870269 10.869514 7.151929 8.768812 7.473699 8.585216 5.685682 10.150826 4.757061 5.505056 3.441622 4.436000 3.224515 9.581175 10.963567 1.390196 0.000000 5.674460 4.023584 7.542352 8.026342 2.399908 9.354221 10.370235 11.236017 7.228790 8.255008 7.987754 8.164998 5.750041 9.712534 4.814493 5.573992 3.483875 4.493059 3.264401 9.953426 11.403244 1.390004 2.424920 0.000000 6.289893 2.729883 8.749322 9.232001 3.673321 9.895343 10.953624 11.776258 8.250669 9.783049 8.522143 9.740843 6.827606 11.134801 5.747385 6.790367 4.467494 5.769051 4.487782 10.466465 11.983720 2.403209 1.392910 2.799501 0.000000 6.346073 2.729109 8.537829 9.223795 3.671440 10.316262 11.407796 12.116746 8.317939 9.324442 8.977944 9.371899 6.881767 10.736101 5.795519 6.846738 4.500525 5.813271 4.516741 10.809655 12.388746 2.402982 2.799218 1.392994 2.431461 0.000000 6.614442 1.766439 9.078281 9.752361 4.142598 10.548586 11.659572 12.354884 8.762016 10.018998 9.202535 10.077902 7.338296 11.389037 6.187335 7.354957 4.895741 6.330269 4.992669 11.033552 12.642855 2.750248 2.399128 2.399301 1.391731 1.391661 0.000000 4.433123 11.177242 2.061816 3.203192 7.057943 4.646639 5.290216 5.533995 3.098274 1.092430 4.401728 2.179086 3.716570 2.163129 4.270114 4.460095 5.324704 5.474900 5.843117 4.822309 5.739181 7.792237 8.713585 7.910489 9.658914 8.939534 9.744309 0.000000 2.766613 9.969544 2.767555 3.327551 6.236351 2.065248 3.279713 3.933140 2.163785 4.107186 1.087838 4.386455 2.696441 4.707586 2.933081 3.826485 4.145748 4.823241 4.948564 2.687688 4.124064 6.806852 6.968689 7.603086 7.903006 8.469588 8.588898 4.819875 0.000000 4.198877 10.831008 3.354895 2.590272 6.304313 2.073015 2.594186 4.223979 2.151966 4.301775 1.089151 3.978568 2.779564 4.905306 3.642677 3.332364 4.706023 4.460929 5.039996 3.319384 3.817324 7.161886 7.375646 8.111009 8.502318 9.149571 9.307051 5.190522 1.771277 0.000000 6.061982 12.734571 3.237348 2.051359 7.626893 4.338166 4.250276 5.398600 3.191913 2.206018 4.269608 1.089254 4.109456 2.663240 5.325711 4.226567 6.362122 5.454890 6.406581 5.041613 4.908385 8.715643 9.580006 9.156040 10.766642 10.390490 11.117047 2.840296 5.189099 4.570064 0.000000 5.087193 11.116104 2.869418 2.086577 6.017976 4.790658 5.116408 6.267766 2.735964 2.188373 4.191510 1.094810 2.988676 3.452244 4.076017 2.961097 4.901252 4.002078 4.859752 5.553007 5.975364 7.084246 8.053042 7.439333 9.221911 8.689945 9.487138 2.367136 4.895277 4.508479 1.789014 0.000000 5.173107 12.755605 2.658985 4.002894 8.989255 3.848218 4.357306 3.686760 3.845070 2.157930 4.397737 3.493450 5.081309 1.092570 5.617107 6.096736 6.921314 7.315259 7.668637 3.409589 4.216502 9.648255 10.343852 9.893255 11.225928 10.811502 11.428324 2.527418 4.791680 5.338416 3.733918 4.302589 0.000000 6.281891 13.549657 3.378381 3.831452 9.236452 4.639099 4.754476 4.689426 4.258381 2.149759 5.097650 2.894533 5.448928 1.094304 6.273648 6.119850 7.487875 7.351279 7.955889 4.597293 4.749241 10.076372 10.916336 10.312138 11.917900 11.365968 12.109108 2.472261 5.763029 5.826254 2.668933 3.663464 1.772962 0.000000 5.641331 13.261964 2.742106 2.968559 8.885230 2.977815 3.007570 3.069528 3.314410 2.162199 3.705837 2.749853 4.773177 1.092645 5.679666 5.553722 7.010123 6.900256 7.531171 3.012776 3.012886 9.738380 10.393242 10.187516 11.426423 11.239550 11.803060 3.071304 4.443742 4.402236 2.680750 3.803343 1.776980 1.776857 0.000000 4.913605 10.090302 3.840619 2.340663 4.487414 4.711895 5.029659 6.751226 2.692968 4.103003 3.600623 3.000255 2.139138 5.337841 3.363463 1.082141 3.856581 2.135171 3.377162 5.865813 6.254036 5.735705 6.453179 6.528959 7.774605 7.837978 8.366549 4.564273 4.221125 3.309890 3.641966 2.652244 6.101330 5.868756 5.285011 0.000000 2.779042 5.562539 5.049060 5.843664 2.712047 6.573215 7.703849 8.385693 4.745336 6.089417 5.256450 6.235622 3.418802 7.415381 2.149397 3.855400 1.081014 3.401449 2.157301 7.076678 8.654872 2.527371 2.979725 3.002501 3.741625 3.760207 4.058995 5.979435 4.715356 5.524718 7.307540 5.840807 7.491075 8.208452 7.765740 4.937511 0.000000 5.622319 8.462278 5.685566 4.742150 2.555689 6.837234 7.328689 8.962172 4.692239 6.087642 5.508305 5.172996 3.425215 7.496844 3.854586 2.156707 3.393918 1.083179 2.145761 7.925866 8.577880 3.946370 4.755416 4.809113 6.119296 6.161237 6.696012 6.230377 5.761025 5.167247 5.880368 4.475835 8.146814 8.004824 7.608970 2.476375 4.292179 0.000000 3.950031 11.701472 3.091789 4.415841 8.504784 2.131076 3.236078 2.154537 3.548249 4.069883 2.834045 4.992959 4.672990 3.838516 4.867269 5.939693 6.199820 7.079110 7.184746 1.078450 3.159593 8.972394 9.216299 9.528201 9.993715 10.283340 10.487252 4.763009 2.626085 3.780533 5.556182 5.806740 3.420586 4.891585 3.556273 6.184219 6.607606 8.041612 0.000000 7.491870 15.103826 5.365185 4.919147 10.763732 3.136234 2.101875 2.155198 5.235887 5.466342 4.484485 5.573265 6.697477 4.629423 7.617261 7.370640 8.937960 8.719027 9.422419 3.143687 1.079470 11.629323 11.942591 12.391685 12.992192 13.407696 13.671917 6.500298 5.164417 4.676282 5.362542 6.639444 4.884454 5.180019 3.567079 6.967302 9.685678 9.345702 4.173462 0.000000 5.675231 4.888109 7.729547 7.783782 2.626241 8.510184 9.419265 10.537093 6.940016 8.770954 7.092592 8.493759 5.525946 10.109880 4.739631 5.281956 3.562791 4.271873 3.257036 9.279850 10.548431 2.145293 1.083315 3.400036 2.158434 3.882390 3.389442 8.849286 6.607848 6.861603 9.453876 8.039372 10.348471 10.915497 10.238862 6.160684 3.314219 4.548908 8.996043 11.496556 0.000000 5.783436 4.887666 7.300139 7.765897 2.621631 9.348494 10.324576 11.195582 7.079257 7.840871 8.021452 7.727245 5.642316 9.318354 4.840976 5.408080 3.634594 4.375845 3.326403 9.947882 11.341949 2.145019 3.400007 1.083331 3.882687 2.158753 3.389715 7.397811 7.745476 8.197373 8.680087 6.916397 9.538555 9.823045 9.866879 6.300056 3.350359 4.647430 9.552812 12.307468 4.283259 0.000000 6.832681 2.869339 9.405610 9.879645 4.552411 10.310008 11.365028 12.159727 8.860450 10.520608 8.964935 10.493753 7.493543 11.823072 6.412457 7.498023 5.219303 6.528592 5.297726 10.860420 12.379110 3.388710 2.153713 3.882096 1.082619 3.410482 2.154908 10.463010 8.281095 8.896143 11.518085 10.041785 11.884259 12.656162 12.052773 8.464298 4.491236 6.874555 10.379041 13.382543 2.495386 4.965301 0.000000 6.923651 2.867296 9.055183 9.866216 4.550110 11.015643 12.129706 12.737587 8.971047 9.756102 9.720080 9.881675 7.580751 11.151601 6.488577 7.588417 5.269249 6.597966 5.341327 11.439470 13.065355 3.388660 3.881775 2.154069 3.410175 1.082585 2.154375 9.263146 9.218687 9.967628 10.889995 9.164351 11.183741 11.723668 11.737790 8.567380 4.518415 6.940991 10.867733 14.088871 4.964970 2.496293 4.301246 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4315565 0.0640850 0.0613935 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= 1.06D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.50D-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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97470775512 -2044.97470775539 -0.000000000265 -2044.97470776 2 2.038177666695e+03 -1.019142450399e+04 3.416544410435e+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. PT1965S Tue Jul 20 18:03:53 2021 GINC-BELVIS15 PAULAPLA 20-Jul-2021 0 Wavefunction difenoconazole_RS CONF85 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9747078 RMSD=2.663e-09 Dipole=-0.8816209,1.7567762,-0.5657949 Quadrupole=-12.6037904,2.3825385,10.2212519,16.018326,-12.5649449,-4.0236205 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0865981828 -1.6937986265 -0.8729727037 0 -7.5591328946 0.0647572013 -1.5140059835 0 2.920613402 -0.6071907572 -0.8687212167 0 3.556260537 0.84315793 0.7479907846 0 -2.5529659256 2.4681911045 0.5050774787 0 3.8570769899 -1.9685133737 1.4474892022 0 4.9332552412 -1.5979421626 2.1924365196 0 5.4252514769 -3.4112972429 0.9388102744 0 2.5638563324 -0.1051521227 0.412746066 0 3.937430734 0.2447116031 -1.4625640855 0 2.6096921823 -1.2276511132 1.4655161325 0 3.9944117118 1.4253628797 -0.4897365203 0 1.1642722502 0.5327516198 0.3916278587 0 5.2429545864 -0.5182999436 -1.5938867627 0 0.0271916358 -0.0814046493 -0.1434652858 0 0.9808781418 1.7947041151 0.9728544627 0 -1.2268733084 0.5254926107 -0.1283157867 0 -0.2530958024 2.4258166369 1.0037764566 0 -1.359079207 1.7862964034 0.4469643631 0 4.1732552182 -3.0459193852 0.7055884117 0 5.84441456 -2.4932228718 1.8537322452 0 -3.7090523584 1.862870061 0.0170479358 0 -4.475684352 1.0734076064 0.8665593456 0 -4.1019797788 2.1113253442 -1.2929101402 0 -5.6633133232 0.5169240672 0.3974533037 0 -5.2890004153 1.5581386231 -1.7676716095 0 -6.0529579968 0.7668782352 -0.9150307808 0 3.5686171475 0.5567945171 -2.4423516278 0 1.7983844771 -1.930159134 1.2875986733 0 2.4834042534 -0.7853862622 2.4527870631 0 4.999273572 1.8170468819 -0.3370571799 0 3.3193278221 2.2332982157 -0.789922147 0 5.0908659169 -1.4408075895 -2.1591815961 0 5.9766502585 0.0946724928 -2.12629255 0 5.6456004453 -0.7702769151 -0.6098860119 0 1.8386418496 2.2890038131 1.4098195452 0 -2.0798757225 0.0176712998 -0.5562128499 0 -0.3722171684 3.4037105326 1.4541204953 0 3.4743978732 -3.5131624786 0.0300614617 0 6.8355498023 -2.4874610592 2.2813683668 0 -4.1441648455 0.8974745497 1.8827840835 0 -3.4840278543 2.7309300581 -1.9315265467 0 -6.273916182 -0.0981563109 1.0462247163 0 -5.6119162154 1.7428542229 -2.7843308106 Gaussian 16 20-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_RS/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_RS CONF85 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 2691.7842955744 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 -0.0526457394 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.871508 0.000000 3.035190 10.521074 0.000000 4.593716 11.369895 2.263033 0.000000 5.117468 5.908883 6.426925 6.326325 0.000000 4.435823 11.968061 2.845170 2.912951 7.852461 0.000000 5.735504 13.136287 3.795129 3.153016 8.684707 1.360305 0.000000 5.893520 13.663583 4.171738 4.650799 9.920104 2.190788 2.258738 0.000000 3.211492 10.306122 1.421786 1.412992 5.728219 2.493036 3.318098 4.403967 0.000000 4.351362 11.498087 1.453377 2.321633 7.137277 3.656943 4.212608 4.620239 2.350723 0.000000 3.471574 10.674871 2.435222 2.387276 6.421427 1.450921 2.462615 3.601819 1.539620 3.536155 0.000000 5.014683 11.678389 2.329795 1.436283 6.704126 3.910256 4.149199 5.242264 2.281105 1.530875 3.574765 0.000000 2.778151 8.941379 2.443907 2.438228 4.192452 3.823920 4.689136 5.831884 1.538247 3.348343 2.518232 3.095682 0.000000 5.337558 12.815607 2.434550 3.191065 8.608203 3.643315 3.949403 3.849314 3.372660 1.517836 4.098438 2.560436 4.656461 0.000000 1.770741 7.710517 3.028917 3.755508 3.684869 4.556351 5.641435 6.434171 2.597037 4.139607 3.251463 4.257827 1.398737 5.431278 0.000000 4.046785 9.061401 3.594868 2.754741 3.627734 4.760210 5.349646 6.845149 2.535546 4.132184 3.468484 3.370010 1.401421 5.486661 2.382325 0.000000 2.684208 6.498456 4.362662 4.873109 2.435936 5.877906 6.916795 7.803066 3.880733 5.341263 4.509218 5.310575 2.447033 6.715361 1.393281 2.774462 0.000000 4.539693 8.080347 4.772611 4.132969 2.353699 6.033286 6.670966 8.143694 3.832798 5.329218 4.664395 4.612246 2.442817 6.754424 2.771441 1.386344 2.416838 0.000000 3.992904 6.726795 5.076965 5.014049 1.376126 6.504455 7.354809 8.560609 4.355246 5.837448 5.086499 5.446792 2.818109 7.284441 2.399721 2.398339 1.392139 1.393637 0.000000 4.584850 12.339037 3.161481 3.937944 8.699866 1.345804 2.210194 1.324911 3.365120 3.947753 2.515615 4.631755 4.686090 3.580601 5.167116 5.804682 6.527769 7.044245 7.350097 0.000000 6.420783 14.054893 4.417860 4.194014 9.846344 2.095200 1.321537 1.362219 4.305971 4.704327 3.495113 4.926426 5.761771 4.018476 6.606493 6.543413 7.940042 7.880292 8.496093 2.101543 0.000000 5.277214 4.516686 7.130095 7.372846 1.393242 8.600696 9.560283 10.587823 6.586279 7.954646 7.181637 7.732503 5.065453 9.402314 4.214913 4.786822 2.823282 3.637881 2.390202 9.311341 10.659160 0.000000 5.612292 4.023944 7.780799 8.036119 2.402694 8.889639 9.870269 10.869514 7.151929 8.768812 7.473699 8.585216 5.685682 10.150826 4.757061 5.505056 3.441622 4.436000 3.224515 9.581175 10.963567 1.390196 0.000000 5.674460 4.023584 7.542352 8.026342 2.399908 9.354221 10.370235 11.236017 7.228790 8.255008 7.987754 8.164998 5.750041 9.712534 4.814493 5.573992 3.483875 4.493059 3.264401 9.953426 11.403244 1.390004 2.424920 0.000000 6.289893 2.729883 8.749322 9.232001 3.673321 9.895343 10.953624 11.776258 8.250669 9.783049 8.522143 9.740843 6.827606 11.134801 5.747385 6.790367 4.467494 5.769051 4.487782 10.466465 11.983720 2.403209 1.392910 2.799501 0.000000 6.346073 2.729109 8.537829 9.223795 3.671440 10.316262 11.407796 12.116746 8.317939 9.324442 8.977944 9.371899 6.881767 10.736101 5.795519 6.846738 4.500525 5.813271 4.516741 10.809655 12.388746 2.402982 2.799218 1.392994 2.431461 0.000000 6.614442 1.766439 9.078281 9.752361 4.142598 10.548586 11.659572 12.354884 8.762016 10.018998 9.202535 10.077902 7.338296 11.389037 6.187335 7.354957 4.895741 6.330269 4.992669 11.033552 12.642855 2.750248 2.399128 2.399301 1.391731 1.391661 0.000000 4.433123 11.177242 2.061816 3.203192 7.057943 4.646639 5.290216 5.533995 3.098274 1.092430 4.401728 2.179086 3.716570 2.163129 4.270114 4.460095 5.324704 5.474900 5.843117 4.822309 5.739181 7.792237 8.713585 7.910489 9.658914 8.939534 9.744309 0.000000 2.766613 9.969544 2.767555 3.327551 6.236351 2.065248 3.279713 3.933140 2.163785 4.107186 1.087838 4.386455 2.696441 4.707586 2.933081 3.826485 4.145748 4.823241 4.948564 2.687688 4.124064 6.806852 6.968689 7.603086 7.903006 8.469588 8.588898 4.819875 0.000000 4.198877 10.831008 3.354895 2.590272 6.304313 2.073015 2.594186 4.223979 2.151966 4.301775 1.089151 3.978568 2.779564 4.905306 3.642677 3.332364 4.706023 4.460929 5.039996 3.319384 3.817324 7.161886 7.375646 8.111009 8.502318 9.149571 9.307051 5.190522 1.771277 0.000000 6.061982 12.734571 3.237348 2.051359 7.626893 4.338166 4.250276 5.398600 3.191913 2.206018 4.269608 1.089254 4.109456 2.663240 5.325711 4.226567 6.362122 5.454890 6.406581 5.041613 4.908385 8.715643 9.580006 9.156040 10.766642 10.390490 11.117047 2.840296 5.189099 4.570064 0.000000 5.087193 11.116104 2.869418 2.086577 6.017976 4.790658 5.116408 6.267766 2.735964 2.188373 4.191510 1.094810 2.988676 3.452244 4.076017 2.961097 4.901252 4.002078 4.859752 5.553007 5.975364 7.084246 8.053042 7.439333 9.221911 8.689945 9.487138 2.367136 4.895277 4.508479 1.789014 0.000000 5.173107 12.755605 2.658985 4.002894 8.989255 3.848218 4.357306 3.686760 3.845070 2.157930 4.397737 3.493450 5.081309 1.092570 5.617107 6.096736 6.921314 7.315259 7.668637 3.409589 4.216502 9.648255 10.343852 9.893255 11.225928 10.811502 11.428324 2.527418 4.791680 5.338416 3.733918 4.302589 0.000000 6.281891 13.549657 3.378381 3.831452 9.236452 4.639099 4.754476 4.689426 4.258381 2.149759 5.097650 2.894533 5.448928 1.094304 6.273648 6.119850 7.487875 7.351279 7.955889 4.597293 4.749241 10.076372 10.916336 10.312138 11.917900 11.365968 12.109108 2.472261 5.763029 5.826254 2.668933 3.663464 1.772962 0.000000 5.641331 13.261964 2.742106 2.968559 8.885230 2.977815 3.007570 3.069528 3.314410 2.162199 3.705837 2.749853 4.773177 1.092645 5.679666 5.553722 7.010123 6.900256 7.531171 3.012776 3.012886 9.738380 10.393242 10.187516 11.426423 11.239550 11.803060 3.071304 4.443742 4.402236 2.680750 3.803343 1.776980 1.776857 0.000000 4.913605 10.090302 3.840619 2.340663 4.487414 4.711895 5.029659 6.751226 2.692968 4.103003 3.600623 3.000255 2.139138 5.337841 3.363463 1.082141 3.856581 2.135171 3.377162 5.865813 6.254036 5.735705 6.453179 6.528959 7.774605 7.837978 8.366549 4.564273 4.221125 3.309890 3.641966 2.652244 6.101330 5.868756 5.285011 0.000000 2.779042 5.562539 5.049060 5.843664 2.712047 6.573215 7.703849 8.385693 4.745336 6.089417 5.256450 6.235622 3.418802 7.415381 2.149397 3.855400 1.081014 3.401449 2.157301 7.076678 8.654872 2.527371 2.979725 3.002501 3.741625 3.760207 4.058995 5.979435 4.715356 5.524718 7.307540 5.840807 7.491075 8.208452 7.765740 4.937511 0.000000 5.622319 8.462278 5.685566 4.742150 2.555689 6.837234 7.328689 8.962172 4.692239 6.087642 5.508305 5.172996 3.425215 7.496844 3.854586 2.156707 3.393918 1.083179 2.145761 7.925866 8.577880 3.946370 4.755416 4.809113 6.119296 6.161237 6.696012 6.230377 5.761025 5.167247 5.880368 4.475835 8.146814 8.004824 7.608970 2.476375 4.292179 0.000000 3.950031 11.701472 3.091789 4.415841 8.504784 2.131076 3.236078 2.154537 3.548249 4.069883 2.834045 4.992959 4.672990 3.838516 4.867269 5.939693 6.199820 7.079110 7.184746 1.078450 3.159593 8.972394 9.216299 9.528201 9.993715 10.283340 10.487252 4.763009 2.626085 3.780533 5.556182 5.806740 3.420586 4.891585 3.556273 6.184219 6.607606 8.041612 0.000000 7.491870 15.103826 5.365185 4.919147 10.763732 3.136234 2.101875 2.155198 5.235887 5.466342 4.484485 5.573265 6.697477 4.629423 7.617261 7.370640 8.937960 8.719027 9.422419 3.143687 1.079470 11.629323 11.942591 12.391685 12.992192 13.407696 13.671917 6.500298 5.164417 4.676282 5.362542 6.639444 4.884454 5.180019 3.567079 6.967302 9.685678 9.345702 4.173462 0.000000 5.675231 4.888109 7.729547 7.783782 2.626241 8.510184 9.419265 10.537093 6.940016 8.770954 7.092592 8.493759 5.525946 10.109880 4.739631 5.281956 3.562791 4.271873 3.257036 9.279850 10.548431 2.145293 1.083315 3.400036 2.158434 3.882390 3.389442 8.849286 6.607848 6.861603 9.453876 8.039372 10.348471 10.915497 10.238862 6.160684 3.314219 4.548908 8.996043 11.496556 0.000000 5.783436 4.887666 7.300139 7.765897 2.621631 9.348494 10.324576 11.195582 7.079257 7.840871 8.021452 7.727245 5.642316 9.318354 4.840976 5.408080 3.634594 4.375845 3.326403 9.947882 11.341949 2.145019 3.400007 1.083331 3.882687 2.158753 3.389715 7.397811 7.745476 8.197373 8.680087 6.916397 9.538555 9.823045 9.866879 6.300056 3.350359 4.647430 9.552812 12.307468 4.283259 0.000000 6.832681 2.869339 9.405610 9.879645 4.552411 10.310008 11.365028 12.159727 8.860450 10.520608 8.964935 10.493753 7.493543 11.823072 6.412457 7.498023 5.219303 6.528592 5.297726 10.860420 12.379110 3.388710 2.153713 3.882096 1.082619 3.410482 2.154908 10.463010 8.281095 8.896143 11.518085 10.041785 11.884259 12.656162 12.052773 8.464298 4.491236 6.874555 10.379041 13.382543 2.495386 4.965301 0.000000 6.923651 2.867296 9.055183 9.866216 4.550110 11.015643 12.129706 12.737587 8.971047 9.756102 9.720080 9.881675 7.580751 11.151601 6.488577 7.588417 5.269249 6.597966 5.341327 11.439470 13.065355 3.388660 3.881775 2.154069 3.410175 1.082585 2.154375 9.263146 9.218687 9.967628 10.889995 9.164351 11.183741 11.723668 11.737790 8.567380 4.518415 6.940991 10.867733 14.088871 4.964970 2.496293 4.301246 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4315565 0.0640850 0.0613935 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= 1.06D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.50D-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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97470775512 -2044.97470775507 0.000000000047 -2044.97470776 2 2.038177666695e+03 -1.019142450399e+04 3.416544410435e+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 4.8179 257.34 0.0513 0.000 103 106 -0.12614 103 109 -0.18099 105 106 0.63021 105 108 -0.16983 -2044.79765294 2 Singlet-A 5.0247 246.75 0.0096 0.000 100 107 0.21726 101 107 0.11352 103 107 -0.10751 104 106 0.52740 104 108 0.12273 104 109 -0.10684 105 107 0.33368 3 Singlet-A 5.1194 242.19 0.0100 0.000 100 107 -0.15714 104 106 -0.29395 105 107 0.60999 4 Singlet-A 5.1653 240.03 0.0505 0.000 103 106 0.13744 103 109 0.19302 105 106 0.25247 105 108 0.58394 105 109 -0.12905 5 Singlet-A 5.4256 228.52 0.2166 0.000 103 106 0.33873 103 108 -0.10380 104 107 0.23269 105 109 0.54577 6 Singlet-A 5.5387 223.85 0.0010 0.000 100 107 0.16789 103 107 -0.11306 104 106 -0.27416 104 108 0.53960 104 109 -0.28129 7 Singlet-A 5.6187 220.66 0.5250 0.000 100 106 0.11443 103 106 0.50345 103 109 -0.10037 104 107 -0.33196 104 109 -0.11771 105 108 -0.13986 105 109 -0.15755 8 Singlet-A 5.6731 218.55 0.0142 0.000 100 106 -0.20772 103 106 0.16829 103 108 0.13377 104 107 0.41793 104 109 0.19473 105 109 -0.27207 105 110 -0.24545 105 112 0.12535 9 Singlet-A 5.6767 218.41 0.0252 0.000 101 106 0.18148 102 106 -0.23493 104 107 -0.15186 104 108 0.32038 104 109 0.47362 10 Singlet-A 5.6921 217.82 0.0515 0.000 100 106 0.15518 101 106 -0.24308 101 109 -0.11140 102 106 0.47390 102 108 -0.12409 102 109 0.15975 104 107 -0.11612 104 108 0.14030 104 109 0.26085 PT67772.200S Tue Jul 20 19:14:45 2021 GINC-BELVIS15 PAULAPLA 20-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF85 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9747078 RMSD=2.648e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0865981828 -1.6937986265 -0.8729727037 0 -7.5591328946 0.0647572013 -1.5140059835 0 2.920613402 -0.6071907572 -0.8687212167 0 3.556260537 0.84315793 0.7479907846 0 -2.5529659256 2.4681911045 0.5050774787 0 3.8570769899 -1.9685133737 1.4474892022 0 4.9332552412 -1.5979421626 2.1924365196 0 5.4252514769 -3.4112972429 0.9388102744 0 2.5638563324 -0.1051521227 0.412746066 0 3.937430734 0.2447116031 -1.4625640855 0 2.6096921823 -1.2276511132 1.4655161325 0 3.9944117118 1.4253628797 -0.4897365203 0 1.1642722502 0.5327516198 0.3916278587 0 5.2429545864 -0.5182999436 -1.5938867627 0 0.0271916358 -0.0814046493 -0.1434652858 0 0.9808781418 1.7947041151 0.9728544627 0 -1.2268733084 0.5254926107 -0.1283157867 0 -0.2530958024 2.4258166369 1.0037764566 0 -1.359079207 1.7862964034 0.4469643631 0 4.1732552182 -3.0459193852 0.7055884117 0 5.84441456 -2.4932228718 1.8537322452 0 -3.7090523584 1.862870061 0.0170479358 0 -4.475684352 1.0734076064 0.8665593456 0 -4.1019797788 2.1113253442 -1.2929101402 0 -5.6633133232 0.5169240672 0.3974533037 0 -5.2890004153 1.5581386231 -1.7676716095 0 -6.0529579968 0.7668782352 -0.9150307808 0 3.5686171475 0.5567945171 -2.4423516278 0 1.7983844771 -1.930159134 1.2875986733 0 2.4834042534 -0.7853862622 2.4527870631 0 4.999273572 1.8170468819 -0.3370571799 0 3.3193278221 2.2332982157 -0.789922147 0 5.0908659169 -1.4408075895 -2.1591815961 0 5.9766502585 0.0946724928 -2.12629255 0 5.6456004453 -0.7702769151 -0.6098860119 0 1.8386418496 2.2890038131 1.4098195452 0 -2.0798757225 0.0176712998 -0.5562128499 0 -0.3722171684 3.4037105326 1.4541204953 0 3.4743978732 -3.5131624786 0.0300614617 0 6.8355498023 -2.4874610592 2.2813683668 0 -4.1441648455 0.8974745497 1.8827840835 0 -3.4840278543 2.7309300581 -1.9315265467 0 -6.273916182 -0.0981563109 1.0462247163 0 -5.6119162154 1.7428542229 -2.7843308106 Gaussian 16 20-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_RS/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_RS CONF85 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 2691.7842955744 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 -0.0526457394 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.871508 0.000000 3.035190 10.521074 0.000000 4.593716 11.369895 2.263033 0.000000 5.117468 5.908883 6.426925 6.326325 0.000000 4.435823 11.968061 2.845170 2.912951 7.852461 0.000000 5.735504 13.136287 3.795129 3.153016 8.684707 1.360305 0.000000 5.893520 13.663583 4.171738 4.650799 9.920104 2.190788 2.258738 0.000000 3.211492 10.306122 1.421786 1.412992 5.728219 2.493036 3.318098 4.403967 0.000000 4.351362 11.498087 1.453377 2.321633 7.137277 3.656943 4.212608 4.620239 2.350723 0.000000 3.471574 10.674871 2.435222 2.387276 6.421427 1.450921 2.462615 3.601819 1.539620 3.536155 0.000000 5.014683 11.678389 2.329795 1.436283 6.704126 3.910256 4.149199 5.242264 2.281105 1.530875 3.574765 0.000000 2.778151 8.941379 2.443907 2.438228 4.192452 3.823920 4.689136 5.831884 1.538247 3.348343 2.518232 3.095682 0.000000 5.337558 12.815607 2.434550 3.191065 8.608203 3.643315 3.949403 3.849314 3.372660 1.517836 4.098438 2.560436 4.656461 0.000000 1.770741 7.710517 3.028917 3.755508 3.684869 4.556351 5.641435 6.434171 2.597037 4.139607 3.251463 4.257827 1.398737 5.431278 0.000000 4.046785 9.061401 3.594868 2.754741 3.627734 4.760210 5.349646 6.845149 2.535546 4.132184 3.468484 3.370010 1.401421 5.486661 2.382325 0.000000 2.684208 6.498456 4.362662 4.873109 2.435936 5.877906 6.916795 7.803066 3.880733 5.341263 4.509218 5.310575 2.447033 6.715361 1.393281 2.774462 0.000000 4.539693 8.080347 4.772611 4.132969 2.353699 6.033286 6.670966 8.143694 3.832798 5.329218 4.664395 4.612246 2.442817 6.754424 2.771441 1.386344 2.416838 0.000000 3.992904 6.726795 5.076965 5.014049 1.376126 6.504455 7.354809 8.560609 4.355246 5.837448 5.086499 5.446792 2.818109 7.284441 2.399721 2.398339 1.392139 1.393637 0.000000 4.584850 12.339037 3.161481 3.937944 8.699866 1.345804 2.210194 1.324911 3.365120 3.947753 2.515615 4.631755 4.686090 3.580601 5.167116 5.804682 6.527769 7.044245 7.350097 0.000000 6.420783 14.054893 4.417860 4.194014 9.846344 2.095200 1.321537 1.362219 4.305971 4.704327 3.495113 4.926426 5.761771 4.018476 6.606493 6.543413 7.940042 7.880292 8.496093 2.101543 0.000000 5.277214 4.516686 7.130095 7.372846 1.393242 8.600696 9.560283 10.587823 6.586279 7.954646 7.181637 7.732503 5.065453 9.402314 4.214913 4.786822 2.823282 3.637881 2.390202 9.311341 10.659160 0.000000 5.612292 4.023944 7.780799 8.036119 2.402694 8.889639 9.870269 10.869514 7.151929 8.768812 7.473699 8.585216 5.685682 10.150826 4.757061 5.505056 3.441622 4.436000 3.224515 9.581175 10.963567 1.390196 0.000000 5.674460 4.023584 7.542352 8.026342 2.399908 9.354221 10.370235 11.236017 7.228790 8.255008 7.987754 8.164998 5.750041 9.712534 4.814493 5.573992 3.483875 4.493059 3.264401 9.953426 11.403244 1.390004 2.424920 0.000000 6.289893 2.729883 8.749322 9.232001 3.673321 9.895343 10.953624 11.776258 8.250669 9.783049 8.522143 9.740843 6.827606 11.134801 5.747385 6.790367 4.467494 5.769051 4.487782 10.466465 11.983720 2.403209 1.392910 2.799501 0.000000 6.346073 2.729109 8.537829 9.223795 3.671440 10.316262 11.407796 12.116746 8.317939 9.324442 8.977944 9.371899 6.881767 10.736101 5.795519 6.846738 4.500525 5.813271 4.516741 10.809655 12.388746 2.402982 2.799218 1.392994 2.431461 0.000000 6.614442 1.766439 9.078281 9.752361 4.142598 10.548586 11.659572 12.354884 8.762016 10.018998 9.202535 10.077902 7.338296 11.389037 6.187335 7.354957 4.895741 6.330269 4.992669 11.033552 12.642855 2.750248 2.399128 2.399301 1.391731 1.391661 0.000000 4.433123 11.177242 2.061816 3.203192 7.057943 4.646639 5.290216 5.533995 3.098274 1.092430 4.401728 2.179086 3.716570 2.163129 4.270114 4.460095 5.324704 5.474900 5.843117 4.822309 5.739181 7.792237 8.713585 7.910489 9.658914 8.939534 9.744309 0.000000 2.766613 9.969544 2.767555 3.327551 6.236351 2.065248 3.279713 3.933140 2.163785 4.107186 1.087838 4.386455 2.696441 4.707586 2.933081 3.826485 4.145748 4.823241 4.948564 2.687688 4.124064 6.806852 6.968689 7.603086 7.903006 8.469588 8.588898 4.819875 0.000000 4.198877 10.831008 3.354895 2.590272 6.304313 2.073015 2.594186 4.223979 2.151966 4.301775 1.089151 3.978568 2.779564 4.905306 3.642677 3.332364 4.706023 4.460929 5.039996 3.319384 3.817324 7.161886 7.375646 8.111009 8.502318 9.149571 9.307051 5.190522 1.771277 0.000000 6.061982 12.734571 3.237348 2.051359 7.626893 4.338166 4.250276 5.398600 3.191913 2.206018 4.269608 1.089254 4.109456 2.663240 5.325711 4.226567 6.362122 5.454890 6.406581 5.041613 4.908385 8.715643 9.580006 9.156040 10.766642 10.390490 11.117047 2.840296 5.189099 4.570064 0.000000 5.087193 11.116104 2.869418 2.086577 6.017976 4.790658 5.116408 6.267766 2.735964 2.188373 4.191510 1.094810 2.988676 3.452244 4.076017 2.961097 4.901252 4.002078 4.859752 5.553007 5.975364 7.084246 8.053042 7.439333 9.221911 8.689945 9.487138 2.367136 4.895277 4.508479 1.789014 0.000000 5.173107 12.755605 2.658985 4.002894 8.989255 3.848218 4.357306 3.686760 3.845070 2.157930 4.397737 3.493450 5.081309 1.092570 5.617107 6.096736 6.921314 7.315259 7.668637 3.409589 4.216502 9.648255 10.343852 9.893255 11.225928 10.811502 11.428324 2.527418 4.791680 5.338416 3.733918 4.302589 0.000000 6.281891 13.549657 3.378381 3.831452 9.236452 4.639099 4.754476 4.689426 4.258381 2.149759 5.097650 2.894533 5.448928 1.094304 6.273648 6.119850 7.487875 7.351279 7.955889 4.597293 4.749241 10.076372 10.916336 10.312138 11.917900 11.365968 12.109108 2.472261 5.763029 5.826254 2.668933 3.663464 1.772962 0.000000 5.641331 13.261964 2.742106 2.968559 8.885230 2.977815 3.007570 3.069528 3.314410 2.162199 3.705837 2.749853 4.773177 1.092645 5.679666 5.553722 7.010123 6.900256 7.531171 3.012776 3.012886 9.738380 10.393242 10.187516 11.426423 11.239550 11.803060 3.071304 4.443742 4.402236 2.680750 3.803343 1.776980 1.776857 0.000000 4.913605 10.090302 3.840619 2.340663 4.487414 4.711895 5.029659 6.751226 2.692968 4.103003 3.600623 3.000255 2.139138 5.337841 3.363463 1.082141 3.856581 2.135171 3.377162 5.865813 6.254036 5.735705 6.453179 6.528959 7.774605 7.837978 8.366549 4.564273 4.221125 3.309890 3.641966 2.652244 6.101330 5.868756 5.285011 0.000000 2.779042 5.562539 5.049060 5.843664 2.712047 6.573215 7.703849 8.385693 4.745336 6.089417 5.256450 6.235622 3.418802 7.415381 2.149397 3.855400 1.081014 3.401449 2.157301 7.076678 8.654872 2.527371 2.979725 3.002501 3.741625 3.760207 4.058995 5.979435 4.715356 5.524718 7.307540 5.840807 7.491075 8.208452 7.765740 4.937511 0.000000 5.622319 8.462278 5.685566 4.742150 2.555689 6.837234 7.328689 8.962172 4.692239 6.087642 5.508305 5.172996 3.425215 7.496844 3.854586 2.156707 3.393918 1.083179 2.145761 7.925866 8.577880 3.946370 4.755416 4.809113 6.119296 6.161237 6.696012 6.230377 5.761025 5.167247 5.880368 4.475835 8.146814 8.004824 7.608970 2.476375 4.292179 0.000000 3.950031 11.701472 3.091789 4.415841 8.504784 2.131076 3.236078 2.154537 3.548249 4.069883 2.834045 4.992959 4.672990 3.838516 4.867269 5.939693 6.199820 7.079110 7.184746 1.078450 3.159593 8.972394 9.216299 9.528201 9.993715 10.283340 10.487252 4.763009 2.626085 3.780533 5.556182 5.806740 3.420586 4.891585 3.556273 6.184219 6.607606 8.041612 0.000000 7.491870 15.103826 5.365185 4.919147 10.763732 3.136234 2.101875 2.155198 5.235887 5.466342 4.484485 5.573265 6.697477 4.629423 7.617261 7.370640 8.937960 8.719027 9.422419 3.143687 1.079470 11.629323 11.942591 12.391685 12.992192 13.407696 13.671917 6.500298 5.164417 4.676282 5.362542 6.639444 4.884454 5.180019 3.567079 6.967302 9.685678 9.345702 4.173462 0.000000 5.675231 4.888109 7.729547 7.783782 2.626241 8.510184 9.419265 10.537093 6.940016 8.770954 7.092592 8.493759 5.525946 10.109880 4.739631 5.281956 3.562791 4.271873 3.257036 9.279850 10.548431 2.145293 1.083315 3.400036 2.158434 3.882390 3.389442 8.849286 6.607848 6.861603 9.453876 8.039372 10.348471 10.915497 10.238862 6.160684 3.314219 4.548908 8.996043 11.496556 0.000000 5.783436 4.887666 7.300139 7.765897 2.621631 9.348494 10.324576 11.195582 7.079257 7.840871 8.021452 7.727245 5.642316 9.318354 4.840976 5.408080 3.634594 4.375845 3.326403 9.947882 11.341949 2.145019 3.400007 1.083331 3.882687 2.158753 3.389715 7.397811 7.745476 8.197373 8.680087 6.916397 9.538555 9.823045 9.866879 6.300056 3.350359 4.647430 9.552812 12.307468 4.283259 0.000000 6.832681 2.869339 9.405610 9.879645 4.552411 10.310008 11.365028 12.159727 8.860450 10.520608 8.964935 10.493753 7.493543 11.823072 6.412457 7.498023 5.219303 6.528592 5.297726 10.860420 12.379110 3.388710 2.153713 3.882096 1.082619 3.410482 2.154908 10.463010 8.281095 8.896143 11.518085 10.041785 11.884259 12.656162 12.052773 8.464298 4.491236 6.874555 10.379041 13.382543 2.495386 4.965301 0.000000 6.923651 2.867296 9.055183 9.866216 4.550110 11.015643 12.129706 12.737587 8.971047 9.756102 9.720080 9.881675 7.580751 11.151601 6.488577 7.588417 5.269249 6.597966 5.341327 11.439470 13.065355 3.388660 3.881775 2.154069 3.410175 1.082585 2.154375 9.263146 9.218687 9.967628 10.889995 9.164351 11.183741 11.723668 11.737790 8.567380 4.518415 6.940991 10.867733 14.088871 4.964970 2.496293 4.301246 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4315565 0.0640850 0.0613935 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= 1.06D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.13D-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 -2044.97955428485 -2045.06281017801 -0.083255893169 -2045.06272885724 0.000081320775 -2045.06335011777 -0.000621260534 -2045.06340254471 -0.000052426938 -2045.06340949404 -0.000006949332 -2045.06341008233 -0.000000588288 -2045.06341011909 -0.000000036761 -2045.06341012557 -0.000000006482 -2045.06341012622 -0.000000000641 -2045.06341012592 0.000000000300 -2045.06341012578 0.000000000135 -2045.06341013 12 2.037761312036e+03 -1.019156937122e+04 3.417016929954e+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. PT55008.900S Tue Jul 20 20:12:14 2021 GINC-BELVIS15 PAULAPLA 20-Jul-2021 0 Single Point difenoconazole_RS CONF85 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0634101 RMSD=4.881e-09 Dipole=-0.878376,1.7571469,-0.5287693 Quadrupole=-12.8974434,2.6945634,10.20288,15.374402,-12.4399836,-3.7821661 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0865981828 -1.6937986265 -0.8729727037 0 -7.5591328946 0.0647572013 -1.5140059835 0 2.920613402 -0.6071907572 -0.8687212167 0 3.556260537 0.84315793 0.7479907846 0 -2.5529659256 2.4681911045 0.5050774787 0 3.8570769899 -1.9685133737 1.4474892022 0 4.9332552412 -1.5979421626 2.1924365196 0 5.4252514769 -3.4112972429 0.9388102744 0 2.5638563324 -0.1051521227 0.412746066 0 3.937430734 0.2447116031 -1.4625640855 0 2.6096921823 -1.2276511132 1.4655161325 0 3.9944117118 1.4253628797 -0.4897365203 0 1.1642722502 0.5327516198 0.3916278587 0 5.2429545864 -0.5182999436 -1.5938867627 0 0.0271916358 -0.0814046493 -0.1434652858 0 0.9808781418 1.7947041151 0.9728544627 0 -1.2268733084 0.5254926107 -0.1283157867 0 -0.2530958024 2.4258166369 1.0037764566 0 -1.359079207 1.7862964034 0.4469643631 0 4.1732552182 -3.0459193852 0.7055884117 0 5.84441456 -2.4932228718 1.8537322452 0 -3.7090523584 1.862870061 0.0170479358 0 -4.475684352 1.0734076064 0.8665593456 0 -4.1019797788 2.1113253442 -1.2929101402 0 -5.6633133232 0.5169240672 0.3974533037 0 -5.2890004153 1.5581386231 -1.7676716095 0 -6.0529579968 0.7668782352 -0.9150307808 0 3.5686171475 0.5567945171 -2.4423516278 0 1.7983844771 -1.930159134 1.2875986733 0 2.4834042534 -0.7853862622 2.4527870631 0 4.999273572 1.8170468819 -0.3370571799 0 3.3193278221 2.2332982157 -0.789922147 0 5.0908659169 -1.4408075895 -2.1591815961 0 5.9766502585 0.0946724928 -2.12629255 0 5.6456004453 -0.7702769151 -0.6098860119 0 1.8386418496 2.2890038131 1.4098195452 0 -2.0798757225 0.0176712998 -0.5562128499 0 -0.3722171684 3.4037105326 1.4541204953 0 3.4743978732 -3.5131624786 0.0300614617 0 6.8355498023 -2.4874610592 2.2813683668 0 -4.1441648455 0.8974745497 1.8827840835 0 -3.4840278543 2.7309300581 -1.9315265467 0 -6.273916182 -0.0981563109 1.0462247163 0 -5.6119162154 1.7428542229 -2.7843308106