Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization difenoconazole_RR CONF75 octanol EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508638/Gau-27435.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508638/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF75 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF75 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 1.7349 1.7319 1.3988 1.4284 1.3945 1.4134 1.3595 1.3685 1.3346 1.4382 1.3355 1.3074 1.3105 1.3482 1.532 1.5277 1.5221 1.509 1.0956 1.0888 1.0887 1.0891 1.0976 1.3937 1.3929 1.0902 1.0912 1.0912 1.3869 1.3823 1.0805 1.3874 1.082 1.3864 1.0821 1.0785 1.0792 1.3859 1.3888 1.3863 1.0823 1.3853 1.0826 1.3853 1.0814 1.3866 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 109.8597 106.4009 120.7111 121.7187 109.8372 128.282 102.6261 102.5051 106.4377 108.761 110.2343 109.1685 111.8651 110.2584 102.4491 111.3 108.2198 114.3985 110.4028 109.7373 111.3198 108.3764 108.91 109.78 110.7987 107.5479 102.9363 108.9364 111.251 113.4277 111.6434 108.5598 123.384 119.9337 116.6695 111.4225 109.6992 111.6456 107.4114 108.4994 108.0105 121.7707 115.9655 122.2602 122.3669 119.2988 118.3314 119.2138 119.5853 121.1993 119.3681 120.4013 120.2305 122.7815 117.0563 120.1045 110.0989 123.1284 126.7671 114.9282 121.7935 123.2771 117.5008 121.8018 120.6125 119.8228 120.1414 120.034 119.5971 121.0689 119.3323 119.448 119.7859 120.7644 119.6266 119.6658 120.7048 119.5969 119.515 120.8877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -12.5038 -130.0046 109.0019 -8.7521 -131.4434 107.8969 30.4193 147.6495 -90.0411 -35.0557 -155.7257 84.6386 30.9654 -151.7998 -134.122 49.2106 176.3336 0.6002 -91.3276 29.4989 146.2188 83.5575 -155.616 -38.8961 -0.7174 -179.907 -176.0931 4.7173 -0.3076 179.3038 0.485 179.6377 -0.1039 -179.7088 58.1065 -61.893 179.4646 -57.6449 -177.6444 63.7132 179.0852 59.0857 -59.5568 -166.3211 15.0276 -48.0997 133.249 73.5846 -105.0667 26.3007 143.8438 -93.1217 146.8722 -95.5847 27.4497 -88.77 28.7731 151.8075 -60.7397 -179.5489 60.7541 -176.2652 64.9255 -54.7715 59.0237 -59.7856 -179.4826 -0.3225 -179.5943 178.3696 -0.9022 -179.854 -0.485 1.4062 -179.2248 -179.563 -0.0266 -0.2516 179.2849 -0.7419 179.3593 179.8833 -0.0155 178.1168 0.9634 -1.412 -178.5654 -177.7966 -0.4839 2.1023 179.4151 -176.466 3.0507 0.2432 179.7599 176.9597 -2.5578 0.3945 -179.1231 -0.7317 179.7297 179.751 0.2124 -0.5347 -179.937 178.9913 -0.411 -179.6205 0.5934 -0.0865 -179.8725 -179.7437 0.0426 -0.3477 179.4385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2706.1631502228 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= 1.38D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.38D-07 NBFU= 709 Berny optimization. local minimum Step number 64 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00240 0.00365 0.00388 0.00520 0.00568 0.00959 0.01234 0.01670 0.01992 0.02001 0.02178 0.02204 0.02255 0.02262 0.02272 0.02275 0.02279 0.02287 0.02302 0.02305 0.02364 0.02383 0.02494 0.02558 0.02641 0.02666 0.03075 0.03455 0.03869 0.04666 0.04807 0.05075 0.05539 0.05669 0.05763 0.05878 0.05988 0.07136 0.07260 0.08204 0.08814 0.09399 0.10779 0.11002 0.11139 0.12150 0.14632 0.15218 0.15512 0.15659 0.15858 0.15928 0.15987 0.16010 0.16025 0.16046 0.16059 0.16137 0.16264 0.16574 0.20103 0.20712 0.21743 0.22031 0.22392 0.22644 0.23128 0.23534 0.23842 0.24047 0.24395 0.25040 0.25377 0.25923 0.26485 0.27619 0.28810 0.29278 0.30534 0.31930 0.32071 0.32560 0.32921 0.33652 0.34208 0.34399 0.34712 0.34792 0.34830 0.34970 0.35042 0.35599 0.35726 0.35748 0.35760 0.35809 0.35854 0.36066 0.36163 0.36205 0.37304 0.37974 0.38662 0.39936 0.40443 0.41778 0.43359 0.43514 0.44000 0.45251 0.45887 0.47076 0.48024 0.48212 0.48310 0.48948 0.49671 0.50392 0.52688 0.53374 0.54151 0.55574 0.57808 0.60754 0.63452 -2.61769515e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.34660 3.33814 2.68494 2.74052 2.68729 2.71173 2.59958 2.63288 2.57135 2.74452 2.54339 2.49636 2.50446 2.57476 2.91416 2.89938 2.87318 2.85730 2.07035 2.05700 2.05626 2.05869 2.07235 2.64403 2.64949 2.06477 2.06745 2.06591 2.63354 2.61926 2.04324 2.63034 2.04275 2.63373 2.04707 2.03755 2.03996 2.62627 2.62729 2.63288 2.04723 2.63205 2.04726 2.62971 2.04584 2.63044 2.04587 1.90956 1.86688 2.08301 2.12641 1.91119 2.24224 1.79376 1.79605 1.85821 1.90397 1.91420 1.89596 1.95724 1.93222 1.77264 1.91525 1.88709 2.02198 1.92139 1.93518 1.94751 1.88687 1.89560 1.90281 1.92428 1.90604 1.78960 1.88613 1.92711 1.98827 1.94526 1.92228 2.16491 2.08438 2.03368 1.92925 1.91546 1.93182 1.88746 1.90010 1.89890 2.13288 2.01306 2.13725 2.13635 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-0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00002 -0.00005 0.00001 0.00007 0.00004 0.00004 0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00001 0.00000 0.00004 0.00003 0.00006 0.00004 0.00004 0.00001 -0.00007 -0.00005 -0.00007 -0.00004 3.34660 3.33814 2.68493 2.74053 2.68731 2.71172 2.59958 2.63289 2.57135 2.74452 2.54339 2.49636 2.50446 2.57476 2.91415 2.89936 2.87317 2.85729 2.07036 2.05700 2.05626 2.05869 2.07235 2.64402 2.64950 2.06477 2.06745 2.06591 2.63354 2.61925 2.04324 2.63034 2.04275 2.63374 2.04707 2.03755 2.03996 2.62626 2.62730 2.63288 2.04723 2.63205 2.04726 2.62970 2.04584 2.63044 2.04587 1.90955 1.86688 2.08299 2.12641 1.91120 2.24224 1.79375 1.79604 1.85820 1.90397 1.91421 1.89595 1.95723 1.93223 1.77262 1.91524 1.88710 2.02199 1.92139 1.93520 1.94750 1.88688 1.89559 1.90282 1.92428 1.90605 1.78959 1.88614 1.92711 1.98828 1.94525 1.92228 2.16490 2.08439 2.03368 1.92925 1.91546 1.93182 1.88746 1.90010 1.89891 2.13288 2.01306 2.13725 2.13634 2.06556 2.08126 2.07719 2.09455 2.11145 2.08235 2.11448 2.08635 2.15277 2.03096 2.09943 1.92352 2.14194 2.21772 2.00023 2.12714 2.15579 2.07941 2.08309 2.11954 2.08424 2.09050 2.10844 2.08424 2.09102 2.10793 2.07670 2.10134 2.10515 2.07668 2.10118 2.10532 2.07903 2.07918 2.12497 0.02324 -2.01970 2.14450 -0.38329 -2.53197 1.63847 0.37895 2.42723 -1.71467 -0.60815 -2.71348 1.46623 0.05608 -3.09236 -1.65444 1.53787 3.06871 0.00792 -1.63113 0.46117 2.52735 1.41313 -2.77776 -0.71157 -0.00865 3.13237 -3.06254 0.07848 -0.00484 3.12987 0.00527 -3.13572 -0.00011 -3.13470 0.99361 -1.08927 3.10163 -1.02525 -3.10813 1.08277 3.10160 1.01872 -1.07356 -2.94382 0.22108 -0.88316 2.28175 1.23746 -1.88082 0.59348 2.62678 -1.46812 2.66737 -1.58251 0.60577 -1.40294 0.63036 2.81865 -1.07075 3.13207 1.03591 -3.06451 1.13830 -0.95786 1.01274 -1.06763 3.11940 0.00522 -3.13655 3.12412 -0.01765 3.13311 -0.01477 0.01311 -3.13477 -3.13191 0.00905 0.00985 -3.13237 -0.00089 3.13790 -3.13614 0.00265 3.13778 0.00329 -0.00318 -3.13767 3.14060 -0.00762 0.00175 3.13672 -3.09077 0.05061 -0.00098 3.14039 3.09158 -0.05064 0.00191 -3.14032 -0.00144 3.13961 3.14037 -0.00177 -0.00038 -3.13982 -3.14134 0.00241 -3.14145 0.00300 0.00069 -3.13805 -3.14082 -0.00208 -0.00139 3.13735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000938 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.736337e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.7709 1.7665 1.4208 1.4502 1.4221 1.435 1.3756 1.3933 1.3607 1.4523 1.3459 1.321 1.3253 1.3625 1.5421 1.5343 1.5204 1.512 1.0956 1.0885 1.0881 1.0894 1.0966 1.3992 1.402 1.0926 1.094 1.0932 1.3936 1.3861 1.0812 1.3919 1.081 1.3937 1.0833 1.0782 1.0795 1.3898 1.3903 1.3933 1.0833 1.3928 1.0834 1.3916 1.0826 1.392 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 26 109.4098 106.9644 119.3475 121.8345 109.5032 128.4709 102.7746 102.906 106.4677 109.0892 109.6754 108.6305 112.1413 110.7083 101.5647 109.7359 108.1224 115.8509 110.0877 110.8779 111.584 108.1096 108.6099 109.0232 110.2533 109.2081 102.5363 108.0672 110.4152 113.9195 111.4551 110.1385 124.0401 119.4261 116.5212 110.5377 109.7477 110.6853 108.1434 108.8679 108.799 122.2051 115.3397 122.4553 122.4036 118.3481 119.2474 119.0136 120.0092 120.9772 119.3097 121.1507 119.5394 123.3456 116.364 120.2892 110.2096 122.7241 127.0663 114.6043 121.8764 123.5181 119.1411 119.3529 121.4402 119.4184 119.7771 120.8045 119.4182 119.8066 120.7752 118.986 120.3978 120.6162 118.9854 120.3878 120.6266 119.1196 119.1285 121.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.3256 -115.7272 122.8646 -21.9547 -145.0651 93.8843 21.7157 139.0733 -98.2396 -34.8434 -155.4695 84.0107 3.2078 -177.1843 -94.7871 88.1202 175.8252 0.4541 -93.4608 26.4186 144.8019 80.9633 -159.1573 -40.7741 -0.4961 179.4718 -175.4721 4.4958 -0.2774 179.3287 0.3022 -179.664 -0.0067 -179.6055 56.9229 -62.4166 177.7051 -58.7497 -178.0892 62.0325 177.7011 58.3617 -61.5166 -168.6694 12.6658 -50.6018 130.7334 70.901 -107.7638 33.9995 150.4986 -84.1215 152.8257 -90.6752 34.7047 -80.3871 36.112 161.4919 -61.3476 179.4562 59.3552 -175.5834 65.2204 -54.8805 58.0271 -61.1692 178.7299 0.2987 -179.7124 178.999 -1.0121 179.5156 -0.8444 0.7521 -179.6079 -179.4457 0.5173 0.5647 -179.4723 -0.0516 179.7882 -179.6885 0.1513 179.7817 0.1886 -0.1809 -179.7741 179.9425 -0.4368 0.1001 179.7208 -177.0834 2.901 -0.0534 179.9309 177.1306 -2.9038 0.1068 -179.9275 -0.083 179.884 179.9328 -0.1002 -0.0222 -179.8984 -179.9875 0.1363 -179.9955 0.1696 0.0375 -179.7974 -179.9515 -0.1166 -0.0755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0514373052 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 8.158491 0.000000 4.517580 11.197352 0.000000 2.966848 10.345803 2.237239 0.000000 5.062188 5.855110 6.276280 6.380411 0.000000 4.466882 12.350448 2.819288 2.820536 7.797996 0.000000 5.717510 13.407337 3.066308 3.806000 8.530732 1.334646 0.000000 6.004574 14.091906 4.432929 4.103523 9.862202 2.168845 2.238927 0.000000 3.154095 10.309006 1.398814 1.394491 5.692315 2.453134 3.267155 4.305782 0.000000 5.060787 11.556548 1.428415 2.297309 7.037056 3.570736 3.792546 4.614997 2.314005 0.000000 3.421910 11.035937 2.383764 2.386365 6.386594 1.438228 2.422427 3.567535 1.532044 3.473350 0.000000 4.071115 10.641141 2.300976 1.413392 6.734516 3.795756 4.466144 4.776800 2.248402 1.522084 3.538655 0.000000 2.738321 8.950040 2.401827 2.421841 4.165983 3.790218 4.594791 5.766174 1.527711 3.306594 2.510357 3.071301 0.000000 6.097118 11.651508 2.425544 3.607927 7.085240 4.980226 5.022986 6.019398 3.488110 1.508963 4.757777 2.547785 4.024547 0.000000 1.734868 7.834013 3.710073 2.989287 3.657711 4.555783 5.574703 6.448263 2.572847 4.450252 3.233542 3.808744 1.393722 5.194113 0.000000 3.999176 8.964190 2.728526 3.576542 3.609497 4.694081 5.204873 6.717517 2.529353 3.674199 3.464819 3.846417 1.392870 3.913839 2.371751 0.000000 2.653309 6.630514 4.823437 4.320010 2.411485 5.868131 6.825602 7.814558 3.852659 5.561586 4.488822 4.962462 2.435019 6.053964 1.386872 2.760168 0.000000 4.492502 7.950519 4.101523 4.745183 2.341942 5.976118 6.521753 8.038499 3.819655 4.946825 4.659880 4.983951 2.431549 4.975030 2.759708 1.382333 2.403368 0.000000 3.955868 6.700681 4.972941 5.041348 1.359464 6.473934 7.231846 8.519510 4.335332 5.759533 5.077384 5.451279 2.808108 5.950420 2.392977 2.390085 1.387355 1.386355 0.000000 4.703067 12.809774 3.751534 3.068359 8.694597 1.335467 2.185051 1.310550 3.281337 4.105987 2.496368 4.017533 4.657962 5.596749 5.211194 5.733209 6.575557 6.999581 7.359465 0.000000 6.456900 14.368352 4.020086 4.397710 9.705228 2.062361 1.307377 1.348227 4.219783 4.384812 3.447835 4.955859 5.660031 5.646340 6.560955 6.374948 7.875409 7.717054 8.382007 2.073747 0.000000 5.330131 4.488627 7.265111 7.023102 1.368496 8.678283 9.532237 10.665212 6.551761 7.896575 7.275507 7.371448 5.043395 7.969075 4.243109 4.726619 2.878324 3.563652 2.370905 9.443299 10.646786 0.000000 6.197085 3.987596 8.443385 8.182412 2.354835 9.641572 10.508045 11.654353 7.666734 9.167968 8.216639 8.644835 6.163809 9.294190 5.277928 5.868874 3.893259 4.677348 3.490411 10.410137 11.641577 1.385949 0.000000 5.271612 3.988102 7.360428 6.858887 2.409285 8.888323 9.809045 10.739549 6.644591 7.754020 7.558393 7.045755 5.224832 7.772207 4.372170 5.067415 3.165790 4.082172 2.960889 9.519058 10.834108 1.388794 2.410380 0.000000 6.919349 2.699795 9.559251 9.081156 3.628177 10.701162 11.643642 12.639637 8.718988 10.183937 9.298877 9.518698 7.248125 10.312507 6.238139 7.070955 4.881025 5.924353 4.683962 11.368115 12.727842 2.398683 1.386289 2.782606 0.000000 6.092950 2.699707 8.612082 7.901176 3.661806 10.019412 11.009515 11.792480 7.828006 8.926984 8.714430 8.087409 6.461652 8.961924 5.484192 6.417083 4.314626 5.463955 4.299335 10.548844 11.985813 2.397532 2.778786 1.385285 2.411221 0.000000 6.860993 1.731949 9.623068 8.944531 4.123401 10.861511 11.861357 12.691992 8.778731 10.065806 9.510792 9.260035 7.364891 10.154712 6.314218 7.293943 5.042413 6.240931 4.997124 11.420224 12.874997 2.756679 2.393606 2.395973 1.385349 1.386575 0.000000 5.722827 12.578623 2.054111 2.796731 8.074973 3.401053 3.388171 3.965013 2.949693 1.095615 3.744161 2.163293 4.195738 2.143354 5.320627 4.637457 6.515167 5.956078 6.777609 3.749276 3.703186 8.946313 10.197305 8.814340 11.216763 9.970474 11.103772 0.000000 4.082249 11.221385 2.655114 3.323133 6.210801 2.059425 2.545707 4.195167 2.159058 3.979150 1.088767 4.324931 2.738122 5.067744 3.564370 3.312638 4.618724 4.426330 4.978024 3.308418 3.767801 7.232656 8.099619 7.697543 9.274434 8.918069 9.630577 4.280846 0.000000 2.744534 10.556133 3.331014 2.689067 6.288221 2.066050 3.241459 3.933049 2.171829 4.310529 1.088668 4.039740 2.757252 5.616480 2.984077 3.899244 4.204479 4.905590 5.028281 2.708352 4.093939 7.037521 7.877275 7.324962 8.880757 8.385251 9.098218 4.623807 1.756518 0.000000 4.630210 11.234113 3.211918 2.045222 7.700409 4.214826 4.869547 4.705111 3.167243 2.195699 4.246146 1.089112 4.092523 3.130922 4.682524 4.931637 5.848460 6.044264 6.436282 4.102747 5.085204 8.241548 9.512232 7.802082 10.304319 8.743219 9.947806 2.390814 5.133476 4.667523 0.000000 4.030765 9.788408 2.852347 2.080140 6.093197 4.703416 5.410893 5.844050 2.728034 2.180327 4.184031 1.097602 2.992658 2.635276 3.561187 3.599200 4.495522 4.517061 4.897421 5.006324 6.003208 6.636706 7.956205 6.188940 8.772688 7.202418 8.430747 3.045141 4.879468 4.586240 1.775354 0.000000 6.862259 12.393919 2.714104 4.378958 7.518596 5.211936 4.983212 6.231464 4.006804 2.160364 5.077224 3.491372 4.566882 1.090189 5.852767 4.241623 6.675888 5.292530 6.427060 5.953897 5.632837 8.519719 9.807773 8.452286 10.902278 9.698502 10.843626 2.490282 5.195385 6.043302 4.069765 3.682627 0.000000 6.702650 12.088006 3.361527 4.123994 7.874773 5.671053 5.721267 6.408985 4.310801 2.139537 5.591437 2.836795 4.901946 1.091158 5.955266 4.889702 6.814673 5.884027 6.772612 6.088801 6.152646 8.654537 10.011215 8.308506 10.948777 9.414144 10.671524 2.469927 6.014458 6.401891 3.065343 2.871569 1.758138 0.000000 5.828185 10.725866 2.717974 3.772348 6.192699 5.461644 5.650983 6.755799 3.548567 2.163858 4.954022 2.789398 3.649178 1.091158 4.725883 3.324146 5.386075 4.183181 5.144353 6.163372 6.417757 7.048982 8.389745 6.830318 9.392122 8.027410 9.223013 3.064122 5.201927 5.716339 3.541333 2.461079 1.770319 1.765649 0.000000 4.874387 9.931356 2.345766 3.847189 4.460715 4.636944 4.876020 6.580005 2.710983 3.311159 3.617491 3.905971 2.140262 3.349791 3.357740 1.080548 3.840553 2.120410 3.360559 5.760966 6.053332 5.646951 6.782327 5.990459 8.015343 7.354229 8.252850 4.199141 3.339194 4.302485 4.980740 3.794218 3.438624 4.401403 2.869905 0.000000 2.751147 5.839504 5.790750 5.000329 2.692821 6.572611 7.623661 8.434350 4.711263 6.469768 5.225096 5.707608 3.405037 7.013174 2.139122 3.841866 1.081989 3.391293 2.156536 7.153038 8.616418 2.658650 3.448660 2.865252 4.230137 3.758889 4.347200 7.396325 5.417930 4.752528 6.493041 5.216295 7.691049 7.711244 6.345679 4.922286 0.000000 5.574459 8.258063 4.704424 5.653956 2.564713 6.758469 7.148887 8.816337 4.673088 5.514380 5.499425 5.745789 3.407329 5.290217 3.841801 2.143769 3.385288 1.082108 2.145592 7.851853 8.372277 3.850381 4.873603 4.462416 6.151284 5.830627 6.544448 6.509885 5.138596 5.842368 6.810226 5.250417 5.446201 6.196615 4.441362 2.442799 4.289737 0.000000 4.129433 12.266305 4.232083 2.945864 8.577846 2.126222 3.211453 2.138373 3.467862 4.491334 2.826160 4.021830 4.686337 5.998613 4.966362 5.919759 6.316852 7.098065 7.264886 1.078469 3.131561 9.186822 10.125370 9.175808 10.984546 10.105721 10.963971 4.276444 3.784654 2.667929 4.005990 4.916790 6.514728 6.427646 6.462544 6.126414 6.758257 8.035700 0.000000 7.523738 15.379421 4.747945 5.363302 10.584703 3.102459 2.088169 2.139837 5.150894 5.022905 4.434847 5.766380 6.579300 6.128930 7.556293 7.172124 8.850243 8.518177 9.275245 3.115491 1.079151 11.577007 12.579818 11.784605 13.697805 12.963846 13.864150 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8.155282 11.329570 7.126211 7.975301 5.775928 6.812939 5.587643 12.182730 13.546200 3.377900 2.140267 3.864028 1.081428 3.393385 2.149725 12.193497 10.028585 9.635239 11.312341 9.806156 11.892702 11.991544 10.417316 8.911568 5.083065 6.996492 11.790487 14.516619 2.465199 4.946464 0.000000 6.388385 2.851080 8.912369 8.051726 4.541726 10.365534 11.382587 12.020438 8.149052 9.062666 9.131634 8.119517 6.882884 9.059747 5.925385 6.924313 4.912473 6.091423 5.009488 10.797315 12.287472 3.376982 3.860153 2.138047 3.392735 1.081377 2.150164 10.087961 9.440000 8.814988 8.667911 7.181667 9.866446 9.393220 8.139319 7.833731 4.379454 6.489971 10.303020 13.267611 4.942423 2.450842 4.289710 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4430100 0.0641619 0.0621105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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2.415932 0.000000 3.991205 6.726693 4.984501 5.087044 1.375640 6.518624 7.282039 8.586380 4.353250 5.989571 5.110517 5.652039 2.819820 6.444011 2.400255 2.398931 1.391916 1.393712 0.000000 4.799039 12.616698 3.752019 3.072989 8.782801 1.345902 2.210384 1.325305 3.294550 3.829550 2.520488 3.874592 4.693511 5.276695 5.274681 5.766283 6.650727 7.044708 7.421779 0.000000 6.566451 14.192436 4.070012 4.478280 9.787100 2.095594 1.321018 1.362507 4.279567 4.141135 3.493409 4.870580 5.721287 5.254385 6.635404 6.427883 7.952785 7.769578 8.445552 2.102258 0.000000 5.275282 4.516717 7.341042 7.128287 1.393259 8.653859 9.516212 10.695246 6.583684 8.274358 7.219113 7.740029 5.067301 8.707642 4.216698 4.787068 2.824858 3.637601 2.390030 9.458053 10.662153 0.000000 5.669999 4.023919 8.091242 7.858430 2.399670 9.054923 9.920391 11.125228 7.235253 9.141451 7.608565 8.645345 5.764880 9.699636 4.823715 5.581719 3.490473 4.496757 3.268789 9.874354 11.085397 1.389762 0.000000 5.614210 4.023864 7.907522 7.448032 2.402739 9.330005 10.270035 11.260152 7.140434 8.648370 7.942349 7.931467 5.674912 9.018791 4.752425 5.498055 3.438982 4.431723 3.219916 10.007291 11.341958 1.390304 2.424887 0.000000 6.342781 2.729355 9.276938 8.810475 3.671540 10.079205 11.027501 12.081127 8.323472 10.267054 8.654877 9.638828 6.895113 10.878447 5.804468 6.853623 4.506807 5.816414 4.520251 10.796612 12.145092 2.403073 1.393258 2.799435 0.000000 6.291722 2.729797 9.115831 8.444404 3.673258 10.326719 11.342988 12.204774 8.240007 9.828456 8.949561 9.001272 6.818978 10.273490 5.744235 6.784763 4.466064 5.765594 4.484332 10.917596 12.379363 2.403162 2.799478 1.392823 2.431616 0.000000 6.613614 1.766469 9.720910 9.059740 4.142618 10.655752 11.675287 12.575084 8.759226 10.560531 9.256278 9.782191 7.340641 11.119137 6.190276 7.355592 4.898161 6.330076 4.992633 11.271374 12.737420 2.750249 2.399326 2.399276 1.391581 1.391967 0.000000 5.710622 12.972068 2.071678 2.723158 8.222540 2.983069 3.026028 3.442221 2.861971 1.095584 3.471220 2.157827 4.222510 2.160371 5.350431 4.730701 6.593436 6.087653 6.898338 3.238760 3.264344 9.191823 9.981556 9.607830 11.092495 10.755552 11.429830 0.000000 4.068688 10.803402 2.675672 3.342886 6.252366 2.068081 2.560605 4.228954 2.158069 3.918841 1.088517 4.328213 2.742294 5.068949 3.545368 3.354804 4.615382 4.459697 4.990592 3.335392 3.800054 7.117456 7.415788 7.996729 8.538925 9.048526 9.274483 4.035768 0.000000 2.733855 10.131208 3.356321 2.683140 6.380750 2.074115 3.268792 3.970639 2.173449 4.234130 1.088128 4.036382 2.786133 5.626909 3.002421 3.962578 4.247615 4.974812 5.087501 2.735179 4.134726 6.962827 7.232410 7.661705 8.158596 8.541493 8.751830 4.330592 1.774333 0.000000 4.813112 11.891105 3.247855 2.053207 7.899970 4.120072 4.829391 4.515808 3.205034 2.200376 4.214640 1.089412 4.207104 3.122017 4.851436 5.038252 6.043299 6.192230 6.622142 3.910854 4.986567 8.610300 9.513241 8.704088 10.432038 9.696720 10.498875 2.421367 5.113612 4.613782 0.000000 4.352375 10.672404 2.767210 2.087980 6.357752 4.651098 5.365470 5.714092 2.756525 2.175787 4.202848 1.096640 3.152365 2.696380 3.840500 3.699128 4.802354 4.685769 5.156879 4.902610 5.910179 7.142317 8.166931 7.210592 9.147309 8.301271 9.189169 3.061403 4.896138 4.639059 1.792227 0.000000 7.106054 13.388822 2.694308 4.403442 8.017718 4.924743 4.622046 5.723683 4.059258 2.153880 4.989803 3.500798 4.827159 1.092628 6.155911 4.594249 7.072344 5.738985 6.884669 5.566676 5.136645 9.204962 10.140479 9.634452 11.382302 10.931877 11.722945 2.492053 5.127859 5.985441 4.063640 3.724242 0.000000 7.041360 13.419517 3.370185 4.169851 8.474466 5.398842 5.396419 5.859714 4.401605 2.144992 5.534658 2.868196 5.224107 1.094050 6.355050 5.276181 7.320387 6.388661 7.326034 5.675799 5.658005 9.518527 10.560378 9.713601 11.691992 10.930221 11.841593 2.500814 5.982638 6.370505 3.052945 2.987401 1.770667 0.000000 6.269843 12.031453 2.681080 3.858250 6.839987 5.357695 5.485166 6.443812 3.698683 2.156183 5.036841 2.804907 4.054773 1.093230 5.219255 3.779805 5.978509 4.751664 5.769923 5.960953 6.129041 7.954872 9.025199 8.207482 10.205886 9.487661 10.393671 3.070026 5.308726 5.857089 3.517537 2.501924 1.778076 1.778469 0.000000 4.916224 10.089616 2.298558 3.834580 4.485960 4.659588 4.921655 6.581500 2.696886 3.433025 3.655890 3.939510 2.138793 3.632772 3.362745 1.081235 3.855510 2.134157 3.376712 5.760606 6.081780 5.734681 6.534672 6.445610 7.843075 7.768158 8.365867 4.284127 3.396136 4.357774 5.023529 3.769232 3.744061 4.688534 3.177282 0.000000 2.772998 5.566768 5.824538 5.064303 2.713593 6.628161 7.684986 8.537691 4.739200 6.682212 5.251994 5.939027 3.419068 7.470081 2.148843 3.855177 1.080976 3.401029 2.157497 7.245786 8.705228 2.530984 3.006662 2.983862 3.765174 3.745992 4.063657 7.465709 5.413255 4.797043 6.700521 5.550495 8.086333 8.228177 6.944856 4.936410 0.000000 5.621810 8.461796 4.702340 5.686137 2.555190 6.808735 7.206418 8.862702 4.692323 5.738581 5.554226 5.889766 3.425391 5.766897 3.854058 2.155915 3.393257 1.083261 2.145826 7.899123 8.427379 3.945910 4.809095 4.754284 6.161363 6.118193 6.695519 6.680087 5.192191 5.924506 6.956029 5.386024 5.939016 6.727880 5.001093 2.474738 4.292255 0.000000 4.233105 12.084269 4.203873 2.896447 8.673610 2.131438 3.236323 2.154438 3.454412 4.208541 2.842748 3.845288 4.708532 5.699805 5.031404 5.939703 6.399288 7.138385 7.330591 1.078225 3.159972 9.212348 9.622255 9.659645 10.440932 10.474389 10.827800 3.775763 3.812812 2.698605 3.755801 4.802318 6.160815 6.035624 6.283946 6.106161 6.866088 8.075599 0.000000 7.633911 15.211362 4.808647 5.454798 10.659341 3.136689 2.101561 2.155488 5.217451 4.795108 4.481672 5.689562 6.643053 5.699908 7.629945 7.226121 8.924193 8.568038 9.334518 3.144409 1.079501 11.590965 12.017394 12.298139 13.111059 13.368590 13.732011 3.844445 4.652109 5.169512 5.764120 6.716945 5.415947 6.031137 6.644503 6.763791 9.711130 9.145171 4.173785 0.000000 5.776906 4.888031 7.910485 7.876246 2.621442 8.742502 9.520987 10.861018 7.093384 9.078102 7.301334 8.731260 5.667419 9.668915 4.855327 5.421959 3.644242 4.382983 3.334311 9.648031 10.726311 2.144884 1.083350 3.400039 2.158879 3.882683 3.389686 9.863867 6.971893 6.954832 9.646092 8.352763 10.009800 10.595068 9.055123 6.311450 3.353885 4.648049 9.484842 11.620202 0.000000 5.680034 4.887786 7.575493 7.137398 2.626701 9.239571 10.155042 11.104160 6.921855 8.180557 7.904594 7.438740 5.504975 8.424992 4.729772 5.269110 3.556981 4.264697 3.249542 9.887261 11.190342 2.145695 3.400169 1.083362 3.882661 2.158190 3.389527 9.185239 8.026707 7.724505 8.186111 6.617734 9.084336 9.051782 7.556966 6.147861 3.317923 4.547674 9.551960 12.128237 4.283517 0.000000 6.918415 2.868500 9.973988 9.512450 4.549830 10.561767 11.497907 12.558650 8.981085 11.025928 9.154218 10.430962 7.600068 11.703380 6.500442 7.598404 5.276878 6.602381 5.346028 11.280665 12.616097 3.388504 2.153989 3.882023 1.082610 3.410664 2.154776 11.800881 8.983722 8.597226 11.221046 10.010359 12.169509 12.545854 11.076798 8.575442 4.522708 6.940938 10.927392 13.574705 2.495857 4.965266 0.000000 6.835889 2.869277 9.707883 8.906091 4.552272 10.976993 12.028945 12.768807 8.844186 10.294839 9.642829 9.369438 7.477827 10.692775 6.405416 7.488439 5.215512 6.523128 5.292365 11.485229 13.013049 3.388619 3.882081 2.153505 3.410688 1.082625 2.155246 11.235829 9.826962 9.232121 9.986682 8.607899 11.415757 11.265689 9.883077 8.454075 4.494783 6.873036 10.984339 14.012368 4.965305 2.494798 4.301932 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4265824 0.0639675 0.0606063 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= 710 710 710 710 710 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 2677.4802161186 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 -0.0507828232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.2631443834 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 -0.0511022511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4814158715 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 -0.0511566479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4112580771 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 -0.0511092695 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.5944653902 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 -0.0511064644 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.3523031510 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 -0.0510976074 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.2276035473 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 -0.0510817400 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.9105543471 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 -0.0510615253 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.3324040055 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 -0.0510410768 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 2678.7580023449 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 -0.0510320229 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 2681.1276141833 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 -0.0510403086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8578444718 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 -0.0520902027 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 2680.7033631822 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 -0.0511095504 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.6252742618 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 -0.0511126973 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 2680.9442380569 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 -0.0511310016 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.0986714942 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 -0.0510956349 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.2393610182 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 -0.0512978174 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 2681.5555844258 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 -0.0512066174 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.2745475440 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 -0.0511305156 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 2726.8279469869 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 -0.0526570038 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 2681.2485203597 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 -0.0511743521 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 2681.5016940563 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 -0.0512049070 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4854711358 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 -0.0513165786 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.7266645965 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 -0.0514519507 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.3069385920 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 -0.0514187771 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 2681.8628593071 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 -0.0513400847 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 2681.8283364642 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 -0.0513431750 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.0278913270 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 -0.0513498942 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.5957943350 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 -0.0513722047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.7625329708 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 -0.0513724921 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.2104641932 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 -0.0513707963 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 2680.9731746218 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 -0.0507236169 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 2686.4256790674 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 -0.0512535219 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.4976572402 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 -0.0513412979 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 2680.7717761354 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 -0.0512644220 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3504950093 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 -0.0504432682 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 2687.6403227255 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 -0.0506217728 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 2676.2318998271 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 -0.0505821676 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 2691.8650284511 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 -0.0513561232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.5108901037 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 -0.0513412991 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 2680.5517766805 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 -0.0521262515 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 2679.8688462195 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 -0.0515553419 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.2938369534 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 -0.0513515166 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.2401121592 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 -0.0511512455 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 2681.5039376176 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 -0.0512496437 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 2680.9279994648 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 -0.0511511862 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.9449907249 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 -0.0513224194 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.7397445807 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 -0.0513537220 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.0108527797 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 -0.0512760959 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.3623832757 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 -0.0512670341 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.8304603883 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 -0.0512915415 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4197521684 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 -0.0514803864 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.6023404028 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 -0.0513372454 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.3188608112 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 -0.0513331964 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4019756748 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 -0.0513507742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.0076704127 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 -0.0514751245 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4837352193 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 -0.0513636895 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4899596963 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 -0.0513466989 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.5465845549 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 -0.0513531045 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.5561744234 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 -0.0513515732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4744657169 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 -0.0513553263 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4716898081 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 -0.0513578383 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4500232564 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 -0.0513554825 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= 1.09D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.36D-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 -2044.37835232285 -2044.63002899350 -0.251676670658 -2044.93530101062 -0.305272017121 -2044.95675511659 -0.021454105963 -2044.96882364190 -0.012068525310 -2044.96924917324 -0.000425531342 -2044.96931214497 -0.000062971735 -2044.96931518424 -0.000003039268 -2044.96931545585 -0.000000271611 -2044.96931550175 -0.000000045894 -2044.96931550420 -0.000000002450 -2044.96931550443 -0.000000000228 -2044.96931550470 -0.000000000269 -2044.96931550478 -0.000000000085 -2044.96931550487 -0.000000000088 -2044.96931550 15 2.039022606501e+03 -1.022048804417e+04 3.430389032055e+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. -1.32031827e+00 1.17303672e+00 4.17241936e-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 -0.002452192 0.015589612 -0.004522156 -0.012906384 0.003067953 -0.007780348 0.006668423 -0.009203122 0.010022000 -0.000319369 0.014129946 -0.006810884 -0.001211127 -0.009047418 0.008592640 -0.012228351 0.001457344 -0.001595224 0.004616923 -0.013882927 0.011965817 0.010889392 0.009531159 -0.005679756 -0.009305450 0.000666118 0.010458921 0.006657730 -0.003011619 -0.009024227 -0.006831571 0.001250033 0.005568272 0.002858620 -0.004710825 -0.011678512 -0.000083041 -0.000916244 0.000578859 0.000358740 -0.004427137 -0.001061464 -0.000681543 -0.006229917 0.002336513 0.003654966 -0.004017442 0.001615111 -0.004398443 0.002824510 -0.000577759 0.001117492 -0.004053605 0.001954913 0.006857583 0.002841567 -0.001793699 -0.011587548 0.009478948 -0.007869747 0.017790090 -0.000786014 0.003680656 -0.006196491 0.002725858 -0.003410840 -0.000955238 -0.000821862 0.004599227 0.003487623 -0.001354961 -0.003585895 -0.003961499 0.000747879 0.003401950 0.001173046 0.000112993 -0.004935258 0.006407653 -0.001585218 0.003914310 -0.000314409 0.001198429 0.001078865 0.000662024 -0.001881234 -0.000846274 0.000236731 0.000034352 -0.001757463 0.000443948 0.001282702 0.000372751 -0.001096165 -0.000196390 0.001643423 0.001064460 -0.000010022 0.002092300 0.001030948 0.000439662 -0.002328255 -0.001908645 0.000439664 0.000758633 0.001731811 0.001019340 -0.000624080 -0.000447478 -0.001264471 0.000022444 -0.001499791 -0.000710816 0.000141185 -0.000711361 -0.000804927 0.000013779 0.000497636 -0.000173085 0.000193580 0.001428392 -0.000196100 0.000787835 0.001341577 0.000042129 0.001257644 -0.001235752 0.000256489 -0.000024614 -0.000643961 0.000148665 -0.001145174 0.017790090 0.005196760 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97490470244 -2044.97491693534 -0.000012232901 -2044.97491698617 -0.000000050832 -2044.97491703270 -0.000000046526 -2044.97491703510 -0.000000002403 -2044.97491703598 -0.000000000874 -2044.97491703620 -0.000000000223 -2044.97491703603 0.000000000168 -2044.97491703606 -0.000000000030 -2044.97491704 9 2.038182144482e+03 -1.017271932521e+04 3.407167652461e+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) PT448843.800S Tue Jul 6 21:48:17 2021 -1.06188834e+00 1.34303860e+00 4.94180243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.974917 4.841E-9 3.025E-6 -12.8351256,0.8493021,11.9858235,-13.7394795,-13.2188969,3.2528864 C01 [X(C19H17Cl2N3O3)] -0.7228874 -1.4289607 -0.7817153 -0.000000182 0.000001140 0.000000377 0.000001583 0.000000145 -0.000001923 -0.000003127 0.000001532 0.000000873 0.000004942 0.000001399 -0.000005373 0.000010553 -0.000001035 -0.000000990 0.000000654 0.000000202 -0.000000439 -0.000003492 -0.000003616 0.000001354 -0.000003323 0.000000702 -0.000001669 -0.000001266 -0.000004334 0.000009223 0.000000812 0.000002924 -0.000004489 -0.000001101 -0.000003944 0.000001550 -0.000002770 0.000004232 0.000005312 -0.000002836 0.000009956 -0.000003927 0.000001663 -0.000000095 -0.000000932 0.000006615 -0.000003995 -0.000000082 -0.000003427 -0.000007710 0.000002098 -0.000001320 -0.000001102 0.000002592 0.000010042 0.000001357 0.000000244 -0.000008247 -0.000002932 -0.000001735 0.000004621 0.000001321 0.000003869 -0.000003177 0.000002561 -0.000001150 -0.000009624 0.000005487 0.000002090 -0.000000531 -0.000003950 -0.000002297 -0.000000292 -0.000001048 -0.000001835 -0.000002024 -0.000001758 -0.000003793 0.000002502 0.000000072 -0.000001592 0.000003338 -0.000001932 0.000002758 -0.000000658 0.000002714 0.000001422 0.000000076 0.000000576 0.000001124 0.000000629 -0.000000329 -0.000000948 0.000000890 0.000001331 -0.000000078 0.000000453 0.000000648 0.000000966 0.000000500 0.000000809 -0.000000581 -0.000000175 0.000001838 0.000000568 0.000000243 0.000001016 0.000000011 0.000000681 0.000000529 -0.000001395 -0.000000279 -0.000001261 -0.000000951 -0.000000550 -0.000000498 -0.000001196 -0.000000729 0.000000802 0.000001350 -0.000001436 0.000000808 0.000001319 0.000001039 -0.000001235 -0.000000638 0.000001162 0.000000028 -0.000000916 -0.000000294 -0.000001886 -0.000000126 -0.000002138 -0.000001468 -0.000000044 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-CIBELES06 PAULAPLA Optimization difenoconazole_RR CONF75 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF75 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF75/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 1.7709 1.7665 1.4208 1.4502 1.4221 1.435 1.3756 1.3933 1.3607 1.4523 1.3459 1.321 1.3253 1.3625 1.5421 1.5343 1.5204 1.512 1.0956 1.0885 1.0881 1.0894 1.0966 1.3992 1.402 1.0926 1.094 1.0932 1.3936 1.3861 1.0812 1.3919 1.081 1.3937 1.0833 1.0782 1.0795 1.3898 1.3903 1.3933 1.0833 1.3928 1.0834 1.3916 1.0826 1.392 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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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1.3256 -115.7272 122.8646 -21.9547 -145.0651 93.8843 21.7157 139.0733 -98.2396 -34.8434 -155.4695 84.0107 3.2078 -177.1843 -94.7871 88.1202 175.8252 0.4541 -93.4608 26.4186 144.8019 80.9633 -159.1573 -40.7741 -0.4961 179.4718 -175.4721 4.4958 -0.2774 179.3287 0.3022 -179.664 -0.0067 -179.6055 56.9229 -62.4166 177.7051 -58.7497 -178.0892 62.0325 177.7011 58.3617 -61.5166 -168.6694 12.6658 -50.6018 130.7334 70.901 -107.7638 33.9995 150.4986 -84.1215 152.8257 -90.6752 34.7047 -80.3871 36.112 161.4919 -61.3476 179.4562 59.3552 -175.5834 65.2204 -54.8805 58.0271 -61.1692 178.7299 0.2987 -179.7124 178.999 -1.0121 179.5156 -0.8444 0.7521 -179.6079 -179.4457 0.5173 0.5647 -179.4723 -0.0516 179.7882 -179.6885 0.1513 179.7817 0.1886 -0.1809 -179.7741 179.9425 -0.4368 0.1001 179.7208 -177.0834 2.901 -0.0534 179.9309 177.1306 -2.9038 0.1068 -179.9275 -0.083 179.884 179.9328 -0.1002 -0.0222 -179.8984 -179.9875 0.1363 -179.9955 0.1696 0.0375 -179.7974 -179.9515 -0.1166 -0.0755 179.7594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00235 0.00282 0.00359 0.00448 0.00518 0.00815 0.00884 0.01244 0.01604 0.01697 0.01745 0.01794 0.01842 0.02006 0.02126 0.02154 0.02338 0.02344 0.02520 0.02567 0.02655 0.02707 0.02810 0.02969 0.03008 0.03203 0.03519 0.03623 0.03813 0.04213 0.04247 0.04427 0.04488 0.04669 0.05143 0.05241 0.05789 0.06012 0.07120 0.07314 0.08312 0.08865 0.09058 0.10040 0.10277 0.10702 0.10841 0.10965 0.11098 0.11528 0.11606 0.11644 0.11655 0.11701 0.12129 0.12350 0.12421 0.14665 0.14820 0.15413 0.15441 0.15971 0.17387 0.17498 0.17583 0.18005 0.19286 0.19543 0.19811 0.20577 0.20688 0.21300 0.21876 0.22036 0.23230 0.23472 0.24214 0.24789 0.25099 0.25177 0.25532 0.27883 0.29078 0.29577 0.29680 0.29818 0.30439 0.31686 0.32659 0.33257 0.33434 0.33525 0.33792 0.34138 0.34350 0.34663 0.34728 0.35145 0.35912 0.35917 0.36010 0.36147 0.36204 0.36251 0.36520 0.36610 0.36894 0.37280 0.38006 0.38483 0.40406 0.40914 0.41504 0.43127 0.44409 0.44465 0.45642 0.46630 0.46718 0.48654 0.49761 0.51041 0.52060 0.52391 0.55654 Angle between quadratic step and forces= 72.36 degrees. 1 2 0.00019617 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.34660 3.33814 2.68494 2.74052 2.68729 2.71173 2.59958 2.63288 2.57135 2.74452 2.54339 2.49636 2.50446 2.57476 2.91416 2.89938 2.87318 2.85730 2.07035 2.05700 2.05626 2.05869 2.07235 2.64403 2.64949 2.06477 2.06745 2.06591 2.63354 2.61926 2.04324 2.63034 2.04275 2.63373 2.04707 2.03755 2.03996 2.62627 2.62729 2.63288 2.04723 2.63205 2.04726 2.62971 2.04584 2.63044 2.04587 1.90956 1.86688 2.08301 2.12641 1.91119 2.24224 1.79376 1.79605 1.85821 1.90397 1.91420 1.89596 1.95724 1.93222 1.77264 1.91525 1.88709 2.02198 1.92139 1.93518 1.94751 1.88687 1.89560 1.90281 1.92428 1.90604 1.78960 1.88613 1.92711 1.98827 1.94526 1.92228 2.16491 2.08438 2.03368 1.92925 1.91546 1.93182 1.88746 1.90010 1.89890 2.13288 2.01306 2.13725 2.13635 2.06556 2.08126 2.07718 2.09456 2.11145 2.08235 2.11448 2.08636 2.15279 2.03094 2.09944 1.92352 2.14194 2.21773 2.00022 2.12714 2.15580 2.07940 2.08310 2.11953 2.08424 2.09050 2.10844 2.08424 2.09102 2.10793 2.07670 2.10134 2.10515 2.07669 2.10116 2.10533 2.07903 2.07919 2.12497 0.02314 -2.01982 2.14439 -0.38318 -2.53186 1.63859 0.37901 2.42729 -1.71460 -0.60813 -2.71345 1.46626 0.05599 -3.09245 -1.65435 1.53799 3.06873 0.00793 -1.63120 0.46109 2.52727 1.41308 -2.77782 -0.71164 -0.00866 3.13237 -3.06257 0.07847 -0.00484 3.12988 0.00527 -3.13573 -0.00012 -3.13471 0.99349 -1.08938 3.10154 -1.02538 -3.10824 1.08267 3.10147 1.01860 -1.07367 -2.94384 0.22106 -0.88317 2.28173 1.23746 -1.88083 0.59340 2.62670 -1.46820 2.66731 -1.58258 0.60571 -1.40302 0.63027 2.81857 -1.07072 3.13210 1.03594 -3.06451 1.13831 -0.95785 1.01276 -1.06760 3.11943 0.00521 -3.13657 3.12412 -0.01766 3.13314 -0.01474 0.01313 -3.13475 -3.13192 0.00903 0.00986 -3.13238 -0.00090 3.13790 -3.13616 0.00264 3.13778 0.00329 -0.00316 -3.13765 3.14059 -0.00762 0.00175 3.13672 -3.09069 0.05063 -0.00093 3.14039 3.09151 -0.05068 0.00186 -3.14033 -0.00145 3.13957 3.14042 -0.00175 -0.00039 -3.13982 -3.14137 0.00238 -3.14151 0.00296 0.00065 -3.13806 -3.14075 -0.00203 -0.00132 3.13739 0.00000 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0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00003 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00018 0.00021 0.00018 -0.00016 -0.00017 -0.00018 -0.00012 -0.00011 -0.00013 0.00002 0.00002 0.00000 0.00011 0.00010 -0.00006 -0.00010 -0.00004 0.00000 0.00011 0.00014 0.00015 0.00006 0.00009 0.00011 0.00000 -0.00000 0.00005 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 -0.00000 0.00005 0.00003 0.00001 0.00007 0.00005 0.00003 0.00003 0.00005 0.00003 0.00005 -0.00001 0.00001 0.00009 0.00010 0.00009 0.00007 0.00008 0.00007 0.00010 0.00011 0.00010 -0.00008 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 0.00002 0.00004 0.00000 0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00010 -0.00004 -0.00006 -0.00001 0.00009 0.00006 0.00005 0.00002 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00004 0.00006 0.00008 0.00005 0.00006 0.00002 -0.00009 -0.00006 -0.00011 -0.00007 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00003 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00018 0.00021 0.00018 -0.00016 -0.00017 -0.00018 -0.00012 -0.00011 -0.00013 0.00002 0.00002 0.00000 0.00011 0.00010 -0.00006 -0.00010 -0.00004 0.00000 0.00011 0.00014 0.00015 0.00006 0.00009 0.00011 0.00000 -0.00000 0.00005 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 -0.00000 0.00005 0.00003 0.00001 0.00007 0.00005 0.00003 0.00003 0.00005 0.00003 0.00005 -0.00001 0.00001 0.00009 0.00010 0.00009 0.00007 0.00008 0.00007 0.00010 0.00011 0.00010 -0.00008 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 0.00002 0.00004 0.00000 0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00010 -0.00004 -0.00006 -0.00001 0.00009 0.00006 0.00005 0.00002 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00004 0.00006 0.00008 0.00005 0.00006 0.00002 -0.00009 -0.00006 -0.00011 -0.00007 3.34661 3.33814 2.68492 2.74053 2.68733 2.71171 2.59957 2.63291 2.57135 2.74452 2.54339 2.49637 2.50445 2.57476 2.91415 2.89936 2.87316 2.85729 2.07036 2.05700 2.05626 2.05869 2.07235 2.64401 2.64951 2.06477 2.06745 2.06591 2.63354 2.61924 2.04324 2.63034 2.04275 2.63375 2.04707 2.03755 2.03996 2.62626 2.62730 2.63288 2.04723 2.63205 2.04726 2.62970 2.04584 2.63044 2.04587 1.90955 1.86689 2.08298 2.12641 1.91119 2.24224 1.79375 1.79604 1.85821 1.90399 1.91421 1.89593 1.95723 1.93223 1.77262 1.91524 1.88710 2.02200 1.92139 1.93520 1.94749 1.88688 1.89558 1.90284 1.92426 1.90605 1.78960 1.88614 1.92712 1.98827 1.94525 1.92228 2.16491 2.08438 2.03368 1.92925 1.91546 1.93182 1.88746 1.90010 1.89891 2.13288 2.01305 2.13725 2.13634 2.06555 2.08127 2.07719 2.09455 2.11145 2.08235 2.11449 2.08634 2.15278 2.03095 2.09943 1.92352 2.14194 2.21773 2.00023 2.12714 2.15580 2.07941 2.08308 2.11954 2.08424 2.09050 2.10845 2.08423 2.09102 2.10793 2.07669 2.10134 2.10516 2.07668 2.10118 2.10532 2.07903 2.07917 2.12498 0.02332 -2.01962 2.14457 -0.38335 -2.53203 1.63841 0.37889 2.42718 -1.71473 -0.60812 -2.71344 1.46627 0.05609 -3.09235 -1.65441 1.53789 3.06869 0.00793 -1.63109 0.46124 2.52742 1.41314 -2.77772 -0.71154 -0.00866 3.13237 -3.06252 0.07851 -0.00485 3.12987 0.00527 -3.13573 -0.00011 -3.13469 0.99354 -1.08935 3.10154 -1.02533 -3.10822 1.08268 3.10154 1.01865 -1.07364 -2.94381 0.22111 -0.88314 2.28178 1.23745 -1.88082 0.59349 2.62680 -1.46811 2.66738 -1.58250 0.60578 -1.40292 0.63038 2.81866 -1.07080 3.13202 1.03586 -3.06456 1.13825 -0.95790 1.01269 -1.06768 3.11935 0.00524 -3.13653 3.12412 -0.01764 3.13310 -0.01478 0.01311 -3.13477 -3.13192 0.00906 0.00984 -3.13237 -0.00090 3.13790 -3.13614 0.00265 3.13778 0.00329 -0.00320 -3.13768 3.14060 -0.00762 0.00176 3.13673 -3.09079 0.05059 -0.00099 3.14038 3.09160 -0.05062 0.00192 -3.14031 -0.00144 3.13960 3.14037 -0.00177 -0.00038 -3.13980 -3.14133 0.00243 -3.14143 0.00301 0.00071 -3.13803 -3.14084 -0.00209 -0.00143 3.13732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000897 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.318407e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.7709 1.7665 1.4208 1.4502 1.4221 1.435 1.3756 1.3933 1.3607 1.4523 1.3459 1.321 1.3253 1.3625 1.5421 1.5343 1.5204 1.512 1.0956 1.0885 1.0881 1.0894 1.0966 1.3992 1.402 1.0926 1.094 1.0932 1.3936 1.3861 1.0812 1.3919 1.081 1.3937 1.0833 1.0782 1.0795 1.3898 1.3903 1.3933 1.0833 1.3928 1.0834 1.3916 1.0826 1.392 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 26 109.4098 106.9644 119.3475 121.8345 109.5032 128.4709 102.7746 102.906 106.4677 109.0892 109.6754 108.6305 112.1413 110.7083 101.5647 109.7359 108.1224 115.8509 110.0877 110.8779 111.584 108.1096 108.6099 109.0232 110.2533 109.2081 102.5363 108.0672 110.4152 113.9195 111.4551 110.1385 124.0401 119.4261 116.5212 110.5377 109.7477 110.6853 108.1434 108.8679 108.799 122.2051 115.3397 122.4553 122.4036 118.3481 119.2474 119.0136 120.0092 120.9772 119.3097 121.1507 119.5394 123.3456 116.364 120.2892 110.2096 122.7241 127.0663 114.6043 121.8764 123.5181 119.1411 119.3529 121.4402 119.4184 119.7771 120.8045 119.4182 119.8066 120.7752 118.986 120.3978 120.6162 118.9854 120.3878 120.6266 119.1196 119.1285 121.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.3256 -115.7272 122.8646 -21.9547 -145.0651 93.8843 21.7157 139.0733 -98.2396 -34.8434 -155.4695 84.0107 3.2078 -177.1843 -94.7871 88.1202 175.8252 0.4541 -93.4608 26.4186 144.8019 80.9633 -159.1573 -40.7741 -0.4961 179.4718 -175.4721 4.4958 -0.2774 179.3287 0.3022 -179.664 -0.0067 -179.6055 56.9229 -62.4166 177.7051 -58.7497 -178.0892 62.0325 177.7011 58.3617 -61.5166 -168.6694 12.6658 -50.6018 130.7334 70.901 -107.7638 33.9995 150.4986 -84.1215 152.8257 -90.6752 34.7047 -80.3871 36.112 161.4919 -61.3476 179.4562 59.3552 -175.5834 65.2204 -54.8805 58.0271 -61.1692 178.7299 0.2987 -179.7124 178.999 -1.0121 179.5156 -0.8444 0.7521 -179.6079 -179.4457 0.5173 0.5647 -179.4723 -0.0516 179.7882 -179.6885 0.1513 179.7817 0.1886 -0.1809 -179.7741 179.9425 -0.4368 0.1001 179.7208 -177.0834 2.901 -0.0534 179.9309 177.1306 -2.9038 0.1068 -179.9275 -0.083 179.884 179.9328 -0.1002 -0.0222 -179.8984 -179.9875 0.1363 -179.9955 0.1696 0.0375 -179.7974 -179.9515 -0.1166 -0.0755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4500232564 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 -0.0513554825 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.870734 0.000000 4.598591 11.338599 0.000000 3.062749 10.495303 2.277373 0.000000 5.114900 5.908941 6.294636 6.437314 0.000000 4.526007 12.098128 2.846790 2.855833 7.866316 0.000000 5.798106 13.179178 3.134265 3.894455 8.598721 1.360701 0.000000 6.120362 13.936458 4.445970 4.138843 9.951965 2.190955 2.258380 0.000000 3.209893 10.302975 1.420807 1.422054 5.725794 2.476928 3.329548 4.338450 0.000000 5.217359 12.131405 1.450220 2.306082 7.283056 3.374536 3.621917 4.311347 2.343355 0.000000 3.439157 10.734294 2.414519 2.408625 6.445621 1.452340 2.458772 3.603966 1.542108 3.393991 0.000000 4.293461 11.254543 2.301932 1.434986 6.944151 3.724799 4.431936 4.628530 2.296136 1.520422 3.534802 0.000000 2.781195 8.943604 2.416742 2.453753 4.193648 3.823019 4.650883 5.813724 1.534285 3.457721 2.530896 3.211576 0.000000 6.415382 12.740966 2.422859 3.662106 7.608294 4.769012 4.762926 5.592391 3.587142 1.512016 4.736580 2.569564 4.337453 0.000000 1.770947 7.713449 3.740689 3.046777 3.685363 4.594661 5.629300 6.524470 2.591338 4.625698 3.244407 4.010128 1.399163 5.563887 0.000000 4.048903 9.062009 2.718668 3.596939 3.627454 4.734031 5.261567 6.754926 2.536433 3.849953 3.508702 3.960516 1.402050 4.285766 2.382290 0.000000 2.681590 6.500763 4.851514 4.377463 2.436159 5.916026 6.882073 7.899035 3.876165 5.775518 4.513909 5.182203 2.447973 6.508163 1.393607 2.774281 0.000000 4.539096 8.080112 4.096885 4.776658 2.353212 6.018145 6.571700 8.085148 3.832066 5.160438 4.701914 5.138955 2.443285 5.435302 2.770823 1.386051 2.415932 0.000000 3.991205 6.726693 4.984501 5.087044 1.375640 6.518624 7.282039 8.586380 4.353250 5.989571 5.110517 5.652039 2.819820 6.444011 2.400255 2.398931 1.391916 1.393712 0.000000 4.799039 12.616698 3.752019 3.072989 8.782801 1.345902 2.210384 1.325305 3.294550 3.829550 2.520488 3.874592 4.693511 5.276695 5.274681 5.766283 6.650727 7.044708 7.421779 0.000000 6.566451 14.192436 4.070012 4.478280 9.787100 2.095594 1.321018 1.362507 4.279567 4.141135 3.493409 4.870580 5.721287 5.254385 6.635404 6.427883 7.952785 7.769578 8.445552 2.102258 0.000000 5.275282 4.516717 7.341042 7.128287 1.393259 8.653859 9.516212 10.695246 6.583684 8.274358 7.219113 7.740029 5.067301 8.707642 4.216698 4.787068 2.824858 3.637601 2.390030 9.458053 10.662153 0.000000 5.669999 4.023919 8.091242 7.858430 2.399670 9.054923 9.920391 11.125228 7.235253 9.141451 7.608565 8.645345 5.764880 9.699636 4.823715 5.581719 3.490473 4.496757 3.268789 9.874354 11.085397 1.389762 0.000000 5.614210 4.023864 7.907522 7.448032 2.402739 9.330005 10.270035 11.260152 7.140434 8.648370 7.942349 7.931467 5.674912 9.018791 4.752425 5.498055 3.438982 4.431723 3.219916 10.007291 11.341958 1.390304 2.424887 0.000000 6.342781 2.729355 9.276938 8.810475 3.671540 10.079205 11.027501 12.081127 8.323472 10.267054 8.654877 9.638828 6.895113 10.878447 5.804468 6.853623 4.506807 5.816414 4.520251 10.796612 12.145092 2.403073 1.393258 2.799435 0.000000 6.291722 2.729797 9.115831 8.444404 3.673258 10.326719 11.342988 12.204774 8.240007 9.828456 8.949561 9.001272 6.818978 10.273490 5.744235 6.784763 4.466064 5.765594 4.484332 10.917596 12.379363 2.403162 2.799478 1.392823 2.431616 0.000000 6.613614 1.766469 9.720910 9.059740 4.142618 10.655752 11.675287 12.575084 8.759226 10.560531 9.256278 9.782191 7.340641 11.119137 6.190276 7.355592 4.898161 6.330076 4.992633 11.271374 12.737420 2.750249 2.399326 2.399276 1.391581 1.391967 0.000000 5.710622 12.972068 2.071678 2.723158 8.222540 2.983069 3.026028 3.442221 2.861971 1.095584 3.471220 2.157827 4.222510 2.160371 5.350431 4.730701 6.593436 6.087653 6.898338 3.238760 3.264344 9.191823 9.981556 9.607830 11.092495 10.755552 11.429830 0.000000 4.068688 10.803402 2.675672 3.342886 6.252366 2.068081 2.560605 4.228954 2.158069 3.918841 1.088517 4.328213 2.742294 5.068949 3.545368 3.354804 4.615382 4.459697 4.990592 3.335392 3.800054 7.117456 7.415788 7.996729 8.538925 9.048526 9.274483 4.035768 0.000000 2.733855 10.131208 3.356321 2.683140 6.380750 2.074115 3.268792 3.970639 2.173449 4.234130 1.088128 4.036382 2.786133 5.626909 3.002421 3.962578 4.247615 4.974812 5.087501 2.735179 4.134726 6.962827 7.232410 7.661705 8.158596 8.541493 8.751830 4.330592 1.774333 0.000000 4.813112 11.891105 3.247855 2.053207 7.899970 4.120072 4.829391 4.515808 3.205034 2.200376 4.214640 1.089412 4.207104 3.122017 4.851436 5.038252 6.043299 6.192230 6.622142 3.910854 4.986567 8.610300 9.513241 8.704088 10.432038 9.696720 10.498875 2.421367 5.113612 4.613782 0.000000 4.352375 10.672404 2.767210 2.087980 6.357752 4.651098 5.365470 5.714092 2.756525 2.175787 4.202848 1.096640 3.152365 2.696380 3.840500 3.699128 4.802354 4.685769 5.156879 4.902610 5.910179 7.142317 8.166931 7.210592 9.147309 8.301271 9.189169 3.061403 4.896138 4.639059 1.792227 0.000000 7.106054 13.388822 2.694308 4.403442 8.017718 4.924743 4.622046 5.723683 4.059258 2.153880 4.989803 3.500798 4.827159 1.092628 6.155911 4.594249 7.072344 5.738985 6.884669 5.566676 5.136645 9.204962 10.140479 9.634452 11.382302 10.931877 11.722945 2.492053 5.127859 5.985441 4.063640 3.724242 0.000000 7.041360 13.419517 3.370185 4.169851 8.474466 5.398842 5.396419 5.859714 4.401605 2.144992 5.534658 2.868196 5.224107 1.094050 6.355050 5.276181 7.320387 6.388661 7.326034 5.675799 5.658005 9.518527 10.560378 9.713601 11.691992 10.930221 11.841593 2.500814 5.982638 6.370505 3.052945 2.987401 1.770667 0.000000 6.269843 12.031453 2.681080 3.858250 6.839987 5.357695 5.485166 6.443812 3.698683 2.156183 5.036841 2.804907 4.054773 1.093230 5.219255 3.779805 5.978509 4.751664 5.769923 5.960953 6.129041 7.954872 9.025199 8.207482 10.205886 9.487661 10.393671 3.070026 5.308726 5.857089 3.517537 2.501924 1.778076 1.778469 0.000000 4.916224 10.089616 2.298558 3.834580 4.485960 4.659588 4.921655 6.581500 2.696886 3.433025 3.655890 3.939510 2.138793 3.632772 3.362745 1.081235 3.855510 2.134157 3.376712 5.760606 6.081780 5.734681 6.534672 6.445610 7.843075 7.768158 8.365867 4.284127 3.396136 4.357774 5.023529 3.769232 3.744061 4.688534 3.177282 0.000000 2.772998 5.566768 5.824538 5.064303 2.713593 6.628161 7.684986 8.537691 4.739200 6.682212 5.251994 5.939027 3.419068 7.470081 2.148843 3.855177 1.080976 3.401029 2.157497 7.245786 8.705228 2.530984 3.006662 2.983862 3.765174 3.745992 4.063657 7.465709 5.413255 4.797043 6.700521 5.550495 8.086333 8.228177 6.944856 4.936410 0.000000 5.621810 8.461796 4.702340 5.686137 2.555190 6.808735 7.206418 8.862702 4.692323 5.738581 5.554226 5.889766 3.425391 5.766897 3.854058 2.155915 3.393257 1.083261 2.145826 7.899123 8.427379 3.945910 4.809095 4.754284 6.161363 6.118193 6.695519 6.680087 5.192191 5.924506 6.956029 5.386024 5.939016 6.727880 5.001093 2.474738 4.292255 0.000000 4.233105 12.084269 4.203873 2.896447 8.673610 2.131438 3.236323 2.154438 3.454412 4.208541 2.842748 3.845288 4.708532 5.699805 5.031404 5.939703 6.399288 7.138385 7.330591 1.078225 3.159972 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7.904594 7.438740 5.504975 8.424992 4.729772 5.269110 3.556981 4.264697 3.249542 9.887261 11.190342 2.145695 3.400169 1.083362 3.882661 2.158190 3.389527 9.185239 8.026707 7.724505 8.186111 6.617734 9.084336 9.051782 7.556966 6.147861 3.317923 4.547674 9.551960 12.128237 4.283517 0.000000 6.918415 2.868500 9.973988 9.512450 4.549830 10.561767 11.497907 12.558650 8.981085 11.025928 9.154218 10.430962 7.600068 11.703380 6.500442 7.598404 5.276878 6.602381 5.346028 11.280665 12.616097 3.388504 2.153989 3.882023 1.082610 3.410664 2.154776 11.800881 8.983722 8.597226 11.221046 10.010359 12.169509 12.545854 11.076798 8.575442 4.522708 6.940938 10.927392 13.574705 2.495857 4.965266 0.000000 6.835889 2.869277 9.707883 8.906091 4.552272 10.976993 12.028945 12.768807 8.844186 10.294839 9.642829 9.369438 7.477827 10.692775 6.405416 7.488439 5.215512 6.523128 5.292365 11.485229 13.013049 3.388619 3.882081 2.153505 3.410688 1.082625 2.155246 11.235829 9.826962 9.232121 9.986682 8.607899 11.415757 11.265689 9.883077 8.454075 4.494783 6.873036 10.984339 14.012368 4.965305 2.494798 4.301932 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4265824 0.0639675 0.0606063 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= 1.09D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.36D-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 -2044.97491703609 -2044.97491704 1 2.038182143428e+03 -1.017271932513e+04 3.407167653442e+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= 3.23D+02 6.15D+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= 5.12D+01 9.80D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 3.97D-01 5.82D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.12D-03 3.56D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.55D-06 2.15D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.44D-08 1.05D-05. 62 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.05D-11 3.05D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.52D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 851 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.430 28.794 338.261 -8.797 -26.638 308.873 468.451 33.837 395.260 -10.714 -40.796 367.350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88073.400S Tue Jul 6 23:20:09 2021 -1.06188895e+00 1.34303990e+00 4.94180139e-01 4.53430267e+02 2.87940190e+01 3.38260823e+02 -8.79658549e+00 -2.66380334e+01 3.08872717e+02 -6.1180 -3.4300 -0.0015 -0.0006 0.0017 13.8125 15.7120 25.0831 32.6095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7655 24.7597 32.5938 35.2735 38.5210 42.4142 62.6786 78.7725 93.4527 116.2637 134.2851 149.5665 172.0448 181.9435 202.4253 233.1070 248.3347 270.1283 274.3579 297.1782 316.3059 333.4342 354.9346 384.5410 399.8444 412.7328 427.2216 433.7187 448.4551 463.8790 475.6076 517.2137 529.1986 593.7792 610.0540 625.6375 642.4795 644.4730 656.9716 675.7838 690.9680 704.6831 720.1244 735.9667 752.2080 807.3058 826.2304 826.5828 840.7961 857.2333 868.8391 870.4156 877.7308 896.3478 898.5755 911.8415 927.9197 947.2983 965.3102 966.1557 981.3757 982.3877 989.6495 1021.5253 1027.3792 1033.6742 1057.0797 1066.6068 1088.5709 1094.5647 1125.7380 1140.6813 1141.5005 1158.8298 1163.2469 1178.8939 1184.4906 1204.4526 1211.2193 1225.5658 1232.4425 1242.7457 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF75 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 2682.4500232564 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 -0.0513554825 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.870734 0.000000 4.598591 11.338599 0.000000 3.062749 10.495303 2.277373 0.000000 5.114900 5.908941 6.294636 6.437314 0.000000 4.526007 12.098128 2.846790 2.855833 7.866316 0.000000 5.798106 13.179178 3.134265 3.894455 8.598721 1.360701 0.000000 6.120362 13.936458 4.445970 4.138843 9.951965 2.190955 2.258380 0.000000 3.209893 10.302975 1.420807 1.422054 5.725794 2.476928 3.329548 4.338450 0.000000 5.217359 12.131405 1.450220 2.306082 7.283056 3.374536 3.621917 4.311347 2.343355 0.000000 3.439157 10.734294 2.414519 2.408625 6.445621 1.452340 2.458772 3.603966 1.542108 3.393991 0.000000 4.293461 11.254543 2.301932 1.434986 6.944151 3.724799 4.431936 4.628530 2.296136 1.520422 3.534802 0.000000 2.781195 8.943604 2.416742 2.453753 4.193648 3.823019 4.650883 5.813724 1.534285 3.457721 2.530896 3.211576 0.000000 6.415382 12.740966 2.422859 3.662106 7.608294 4.769012 4.762926 5.592391 3.587142 1.512016 4.736580 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4.478280 9.787100 2.095594 1.321018 1.362507 4.279567 4.141135 3.493409 4.870580 5.721287 5.254385 6.635404 6.427883 7.952785 7.769578 8.445552 2.102258 0.000000 5.275282 4.516717 7.341042 7.128287 1.393259 8.653859 9.516212 10.695246 6.583684 8.274358 7.219113 7.740029 5.067301 8.707642 4.216698 4.787068 2.824858 3.637601 2.390030 9.458053 10.662153 0.000000 5.669999 4.023919 8.091242 7.858430 2.399670 9.054923 9.920391 11.125228 7.235253 9.141451 7.608565 8.645345 5.764880 9.699636 4.823715 5.581719 3.490473 4.496757 3.268789 9.874354 11.085397 1.389762 0.000000 5.614210 4.023864 7.907522 7.448032 2.402739 9.330005 10.270035 11.260152 7.140434 8.648370 7.942349 7.931467 5.674912 9.018791 4.752425 5.498055 3.438982 4.431723 3.219916 10.007291 11.341958 1.390304 2.424887 0.000000 6.342781 2.729355 9.276938 8.810475 3.671540 10.079205 11.027501 12.081127 8.323472 10.267054 8.654877 9.638828 6.895113 10.878447 5.804468 6.853623 4.506807 5.816414 4.520251 10.796612 12.145092 2.403073 1.393258 2.799435 0.000000 6.291722 2.729797 9.115831 8.444404 3.673258 10.326719 11.342988 12.204774 8.240007 9.828456 8.949561 9.001272 6.818978 10.273490 5.744235 6.784763 4.466064 5.765594 4.484332 10.917596 12.379363 2.403162 2.799478 1.392823 2.431616 0.000000 6.613614 1.766469 9.720910 9.059740 4.142618 10.655752 11.675287 12.575084 8.759226 10.560531 9.256278 9.782191 7.340641 11.119137 6.190276 7.355592 4.898161 6.330076 4.992633 11.271374 12.737420 2.750249 2.399326 2.399276 1.391581 1.391967 0.000000 5.710622 12.972068 2.071678 2.723158 8.222540 2.983069 3.026028 3.442221 2.861971 1.095584 3.471220 2.157827 4.222510 2.160371 5.350431 4.730701 6.593436 6.087653 6.898338 3.238760 3.264344 9.191823 9.981556 9.607830 11.092495 10.755552 11.429830 0.000000 4.068688 10.803402 2.675672 3.342886 6.252366 2.068081 2.560605 4.228954 2.158069 3.918841 1.088517 4.328213 2.742294 5.068949 3.545368 3.354804 4.615382 4.459697 4.990592 3.335392 3.800054 7.117456 7.415788 7.996729 8.538925 9.048526 9.274483 4.035768 0.000000 2.733855 10.131208 3.356321 2.683140 6.380750 2.074115 3.268792 3.970639 2.173449 4.234130 1.088128 4.036382 2.786133 5.626909 3.002421 3.962578 4.247615 4.974812 5.087501 2.735179 4.134726 6.962827 7.232410 7.661705 8.158596 8.541493 8.751830 4.330592 1.774333 0.000000 4.813112 11.891105 3.247855 2.053207 7.899970 4.120072 4.829391 4.515808 3.205034 2.200376 4.214640 1.089412 4.207104 3.122017 4.851436 5.038252 6.043299 6.192230 6.622142 3.910854 4.986567 8.610300 9.513241 8.704088 10.432038 9.696720 10.498875 2.421367 5.113612 4.613782 0.000000 4.352375 10.672404 2.767210 2.087980 6.357752 4.651098 5.365470 5.714092 2.756525 2.175787 4.202848 1.096640 3.152365 2.696380 3.840500 3.699128 4.802354 4.685769 5.156879 4.902610 5.910179 7.142317 8.166931 7.210592 9.147309 8.301271 9.189169 3.061403 4.896138 4.639059 1.792227 0.000000 7.106054 13.388822 2.694308 4.403442 8.017718 4.924743 4.622046 5.723683 4.059258 2.153880 4.989803 3.500798 4.827159 1.092628 6.155911 4.594249 7.072344 5.738985 6.884669 5.566676 5.136645 9.204962 10.140479 9.634452 11.382302 10.931877 11.722945 2.492053 5.127859 5.985441 4.063640 3.724242 0.000000 7.041360 13.419517 3.370185 4.169851 8.474466 5.398842 5.396419 5.859714 4.401605 2.144992 5.534658 2.868196 5.224107 1.094050 6.355050 5.276181 7.320387 6.388661 7.326034 5.675799 5.658005 9.518527 10.560378 9.713601 11.691992 10.930221 11.841593 2.500814 5.982638 6.370505 3.052945 2.987401 1.770667 0.000000 6.269843 12.031453 2.681080 3.858250 6.839987 5.357695 5.485166 6.443812 3.698683 2.156183 5.036841 2.804907 4.054773 1.093230 5.219255 3.779805 5.978509 4.751664 5.769923 5.960953 6.129041 7.954872 9.025199 8.207482 10.205886 9.487661 10.393671 3.070026 5.308726 5.857089 3.517537 2.501924 1.778076 1.778469 0.000000 4.916224 10.089616 2.298558 3.834580 4.485960 4.659588 4.921655 6.581500 2.696886 3.433025 3.655890 3.939510 2.138793 3.632772 3.362745 1.081235 3.855510 2.134157 3.376712 5.760606 6.081780 5.734681 6.534672 6.445610 7.843075 7.768158 8.365867 4.284127 3.396136 4.357774 5.023529 3.769232 3.744061 4.688534 3.177282 0.000000 2.772998 5.566768 5.824538 5.064303 2.713593 6.628161 7.684986 8.537691 4.739200 6.682212 5.251994 5.939027 3.419068 7.470081 2.148843 3.855177 1.080976 3.401029 2.157497 7.245786 8.705228 2.530984 3.006662 2.983862 3.765174 3.745992 4.063657 7.465709 5.413255 4.797043 6.700521 5.550495 8.086333 8.228177 6.944856 4.936410 0.000000 5.621810 8.461796 4.702340 5.686137 2.555190 6.808735 7.206418 8.862702 4.692323 5.738581 5.554226 5.889766 3.425391 5.766897 3.854058 2.155915 3.393257 1.083261 2.145826 7.899123 8.427379 3.945910 4.809095 4.754284 6.161363 6.118193 6.695519 6.680087 5.192191 5.924506 6.956029 5.386024 5.939016 6.727880 5.001093 2.474738 4.292255 0.000000 4.233105 12.084269 4.203873 2.896447 8.673610 2.131438 3.236323 2.154438 3.454412 4.208541 2.842748 3.845288 4.708532 5.699805 5.031404 5.939703 6.399288 7.138385 7.330591 1.078225 3.159972 9.212348 9.622255 9.659645 10.440932 10.474389 10.827800 3.775763 3.812812 2.698605 3.755801 4.802318 6.160815 6.035624 6.283946 6.106161 6.866088 8.075599 0.000000 7.633911 15.211362 4.808647 5.454798 10.659341 3.136689 2.101561 2.155488 5.217451 4.795108 4.481672 5.689562 6.643053 5.699908 7.629945 7.226121 8.924193 8.568038 9.334518 3.144409 1.079501 11.590965 12.017394 12.298139 13.111059 13.368590 13.732011 3.844445 4.652109 5.169512 5.764120 6.716945 5.415947 6.031137 6.644503 6.763791 9.711130 9.145171 4.173785 0.000000 5.776906 4.888031 7.910485 7.876246 2.621442 8.742502 9.520987 10.861018 7.093384 9.078102 7.301334 8.731260 5.667419 9.668915 4.855327 5.421959 3.644242 4.382983 3.334311 9.648031 10.726311 2.144884 1.083350 3.400039 2.158879 3.882683 3.389686 9.863867 6.971893 6.954832 9.646092 8.352763 10.009800 10.595068 9.055123 6.311450 3.353885 4.648049 9.484842 11.620202 0.000000 5.680034 4.887786 7.575493 7.137398 2.626701 9.239571 10.155042 11.104160 6.921855 8.180557 7.904594 7.438740 5.504975 8.424992 4.729772 5.269110 3.556981 4.264697 3.249542 9.887261 11.190342 2.145695 3.400169 1.083362 3.882661 2.158190 3.389527 9.185239 8.026707 7.724505 8.186111 6.617734 9.084336 9.051782 7.556966 6.147861 3.317923 4.547674 9.551960 12.128237 4.283517 0.000000 6.918415 2.868500 9.973988 9.512450 4.549830 10.561767 11.497907 12.558650 8.981085 11.025928 9.154218 10.430962 7.600068 11.703380 6.500442 7.598404 5.276878 6.602381 5.346028 11.280665 12.616097 3.388504 2.153989 3.882023 1.082610 3.410664 2.154776 11.800881 8.983722 8.597226 11.221046 10.010359 12.169509 12.545854 11.076798 8.575442 4.522708 6.940938 10.927392 13.574705 2.495857 4.965266 0.000000 6.835889 2.869277 9.707883 8.906091 4.552272 10.976993 12.028945 12.768807 8.844186 10.294839 9.642829 9.369438 7.477827 10.692775 6.405416 7.488439 5.215512 6.523128 5.292365 11.485229 13.013049 3.388619 3.882081 2.153505 3.410688 1.082625 2.155246 11.235829 9.826962 9.232121 9.986682 8.607899 11.415757 11.265689 9.883077 8.454075 4.494783 6.873036 10.984339 14.012368 4.965305 2.494798 4.301932 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4265824 0.0639675 0.0606063 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= 1.09D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.36D-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 -2044.97491703623 -2044.97491704 1 2.038182144616e+03 -1.017271932462e+04 3.407167651740e+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. PT725.200S Tue Jul 6 23:20:58 2021 GINC-CIBELES06 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF75 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.974917 RMSD=8.074e-09 Dipole=-0.722887,-1.4289594,-0.7817154 Quadrupole=-12.8351158,0.8492968,11.985819,-13.7394777,-13.2188986,3.2528868 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.1810691752 1.9811025835 -0.5758810473 0 -7.7481673913 -0.1090307363 -1.140529969 0 3.4770889468 -0.6408569479 0.3676477647 0 2.6877479891 0.9974107421 -1.0032820612 0 -2.5595484101 -2.4204764904 0.4876713143 0 3.8960579144 1.9830699558 1.3892578771 0 4.9107664169 1.4977459304 2.154982417 0 5.6355300023 3.2125580684 0.876538709 0 2.4531872456 0.334941476 0.2329837117 0 4.3691356741 -0.5639999976 -0.7731775035 0 2.5828442849 1.362940046 1.3751333464 0 3.4844121555 0.1147917205 -1.8067097615 0 1.080034243 -0.348435861 0.2714168974 0 4.8593021937 -1.9485603223 -1.1322341371 0 -0.1211166045 0.2880456101 -0.0599196993 0 0.9870093664 -1.6847602321 0.6853328352 0 -1.3519233921 -0.3635163095 -0.0077355112 0 -0.2221223593 -2.3589947349 0.75275178 0 -1.3948204262 -1.6938218648 0.3995429716 0 4.3507319817 2.9984570503 0.6318193021 0 5.9281281419 2.2684983693 1.8143885782 0 -3.7609210545 -1.8353672105 0.0933106493 0 -4.5639076417 -1.2272375532 1.0508233366 0 -4.1588651311 -1.9254341021 -1.235777053 0 -5.7946527297 -0.6942734554 0.6734849331 0 -5.3876048615 -1.3935811143 -1.6195564117 0 -6.1884844245 -0.7836885614 -0.6582053389 0 5.206903967 0.0900072486 -0.5072385994 0 2.437974472 0.8556224661 2.3272425404 0 1.8317128046 2.1427801502 1.267086974 0 4.0325403806 0.7181296144 -2.5294525186 0 2.8462991712 -0.6099264752 -2.3265311103 0 5.4191719859 -2.3844364857 -0.30133517 0 5.5246579687 -1.8919532375 -1.9988612327 0 4.0192750355 -2.6046366632 -1.3752789698 0 1.8967434178 -2.2032980951 0.9547221381 0 -2.2549980388 0.1641847855 -0.2806782289 0 -0.2701117151 -3.3929365589 1.0723058986 0 3.7235120144 3.533634857 -0.0629826503 0 6.9054100668 2.1515030932 2.2577327315 0 -4.2276562377 -1.1729619273 2.0792373235 0 -3.5124184689 -2.406258441 -1.9600616889 0 -6.4336450482 -0.2187166896 1.4066822772 0 -5.7137651802 -1.4564575738 -2.6499658007 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF75 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 2682.4500232564 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 -0.0513554825 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.870734 0.000000 4.598591 11.338599 0.000000 3.062749 10.495303 2.277373 0.000000 5.114900 5.908941 6.294636 6.437314 0.000000 4.526007 12.098128 2.846790 2.855833 7.866316 0.000000 5.798106 13.179178 3.134265 3.894455 8.598721 1.360701 0.000000 6.120362 13.936458 4.445970 4.138843 9.951965 2.190955 2.258380 0.000000 3.209893 10.302975 1.420807 1.422054 5.725794 2.476928 3.329548 4.338450 0.000000 5.217359 12.131405 1.450220 2.306082 7.283056 3.374536 3.621917 4.311347 2.343355 0.000000 3.439157 10.734294 2.414519 2.408625 6.445621 1.452340 2.458772 3.603966 1.542108 3.393991 0.000000 4.293461 11.254543 2.301932 1.434986 6.944151 3.724799 4.431936 4.628530 2.296136 1.520422 3.534802 0.000000 2.781195 8.943604 2.416742 2.453753 4.193648 3.823019 4.650883 5.813724 1.534285 3.457721 2.530896 3.211576 0.000000 6.415382 12.740966 2.422859 3.662106 7.608294 4.769012 4.762926 5.592391 3.587142 1.512016 4.736580 2.569564 4.337453 0.000000 1.770947 7.713449 3.740689 3.046777 3.685363 4.594661 5.629300 6.524470 2.591338 4.625698 3.244407 4.010128 1.399163 5.563887 0.000000 4.048903 9.062009 2.718668 3.596939 3.627454 4.734031 5.261567 6.754926 2.536433 3.849953 3.508702 3.960516 1.402050 4.285766 2.382290 0.000000 2.681590 6.500763 4.851514 4.377463 2.436159 5.916026 6.882073 7.899035 3.876165 5.775518 4.513909 5.182203 2.447973 6.508163 1.393607 2.774281 0.000000 4.539096 8.080112 4.096885 4.776658 2.353212 6.018145 6.571700 8.085148 3.832066 5.160438 4.701914 5.138955 2.443285 5.435302 2.770823 1.386051 2.415932 0.000000 3.991205 6.726693 4.984501 5.087044 1.375640 6.518624 7.282039 8.586380 4.353250 5.989571 5.110517 5.652039 2.819820 6.444011 2.400255 2.398931 1.391916 1.393712 0.000000 4.799039 12.616698 3.752019 3.072989 8.782801 1.345902 2.210384 1.325305 3.294550 3.829550 2.520488 3.874592 4.693511 5.276695 5.274681 5.766283 6.650727 7.044708 7.421779 0.000000 6.566451 14.192436 4.070012 4.478280 9.787100 2.095594 1.321018 1.362507 4.279567 4.141135 3.493409 4.870580 5.721287 5.254385 6.635404 6.427883 7.952785 7.769578 8.445552 2.102258 0.000000 5.275282 4.516717 7.341042 7.128287 1.393259 8.653859 9.516212 10.695246 6.583684 8.274358 7.219113 7.740029 5.067301 8.707642 4.216698 4.787068 2.824858 3.637601 2.390030 9.458053 10.662153 0.000000 5.669999 4.023919 8.091242 7.858430 2.399670 9.054923 9.920391 11.125228 7.235253 9.141451 7.608565 8.645345 5.764880 9.699636 4.823715 5.581719 3.490473 4.496757 3.268789 9.874354 11.085397 1.389762 0.000000 5.614210 4.023864 7.907522 7.448032 2.402739 9.330005 10.270035 11.260152 7.140434 8.648370 7.942349 7.931467 5.674912 9.018791 4.752425 5.498055 3.438982 4.431723 3.219916 10.007291 11.341958 1.390304 2.424887 0.000000 6.342781 2.729355 9.276938 8.810475 3.671540 10.079205 11.027501 12.081127 8.323472 10.267054 8.654877 9.638828 6.895113 10.878447 5.804468 6.853623 4.506807 5.816414 4.520251 10.796612 12.145092 2.403073 1.393258 2.799435 0.000000 6.291722 2.729797 9.115831 8.444404 3.673258 10.326719 11.342988 12.204774 8.240007 9.828456 8.949561 9.001272 6.818978 10.273490 5.744235 6.784763 4.466064 5.765594 4.484332 10.917596 12.379363 2.403162 2.799478 1.392823 2.431616 0.000000 6.613614 1.766469 9.720910 9.059740 4.142618 10.655752 11.675287 12.575084 8.759226 10.560531 9.256278 9.782191 7.340641 11.119137 6.190276 7.355592 4.898161 6.330076 4.992633 11.271374 12.737420 2.750249 2.399326 2.399276 1.391581 1.391967 0.000000 5.710622 12.972068 2.071678 2.723158 8.222540 2.983069 3.026028 3.442221 2.861971 1.095584 3.471220 2.157827 4.222510 2.160371 5.350431 4.730701 6.593436 6.087653 6.898338 3.238760 3.264344 9.191823 9.981556 9.607830 11.092495 10.755552 11.429830 0.000000 4.068688 10.803402 2.675672 3.342886 6.252366 2.068081 2.560605 4.228954 2.158069 3.918841 1.088517 4.328213 2.742294 5.068949 3.545368 3.354804 4.615382 4.459697 4.990592 3.335392 3.800054 7.117456 7.415788 7.996729 8.538925 9.048526 9.274483 4.035768 0.000000 2.733855 10.131208 3.356321 2.683140 6.380750 2.074115 3.268792 3.970639 2.173449 4.234130 1.088128 4.036382 2.786133 5.626909 3.002421 3.962578 4.247615 4.974812 5.087501 2.735179 4.134726 6.962827 7.232410 7.661705 8.158596 8.541493 8.751830 4.330592 1.774333 0.000000 4.813112 11.891105 3.247855 2.053207 7.899970 4.120072 4.829391 4.515808 3.205034 2.200376 4.214640 1.089412 4.207104 3.122017 4.851436 5.038252 6.043299 6.192230 6.622142 3.910854 4.986567 8.610300 9.513241 8.704088 10.432038 9.696720 10.498875 2.421367 5.113612 4.613782 0.000000 4.352375 10.672404 2.767210 2.087980 6.357752 4.651098 5.365470 5.714092 2.756525 2.175787 4.202848 1.096640 3.152365 2.696380 3.840500 3.699128 4.802354 4.685769 5.156879 4.902610 5.910179 7.142317 8.166931 7.210592 9.147309 8.301271 9.189169 3.061403 4.896138 4.639059 1.792227 0.000000 7.106054 13.388822 2.694308 4.403442 8.017718 4.924743 4.622046 5.723683 4.059258 2.153880 4.989803 3.500798 4.827159 1.092628 6.155911 4.594249 7.072344 5.738985 6.884669 5.566676 5.136645 9.204962 10.140479 9.634452 11.382302 10.931877 11.722945 2.492053 5.127859 5.985441 4.063640 3.724242 0.000000 7.041360 13.419517 3.370185 4.169851 8.474466 5.398842 5.396419 5.859714 4.401605 2.144992 5.534658 2.868196 5.224107 1.094050 6.355050 5.276181 7.320387 6.388661 7.326034 5.675799 5.658005 9.518527 10.560378 9.713601 11.691992 10.930221 11.841593 2.500814 5.982638 6.370505 3.052945 2.987401 1.770667 0.000000 6.269843 12.031453 2.681080 3.858250 6.839987 5.357695 5.485166 6.443812 3.698683 2.156183 5.036841 2.804907 4.054773 1.093230 5.219255 3.779805 5.978509 4.751664 5.769923 5.960953 6.129041 7.954872 9.025199 8.207482 10.205886 9.487661 10.393671 3.070026 5.308726 5.857089 3.517537 2.501924 1.778076 1.778469 0.000000 4.916224 10.089616 2.298558 3.834580 4.485960 4.659588 4.921655 6.581500 2.696886 3.433025 3.655890 3.939510 2.138793 3.632772 3.362745 1.081235 3.855510 2.134157 3.376712 5.760606 6.081780 5.734681 6.534672 6.445610 7.843075 7.768158 8.365867 4.284127 3.396136 4.357774 5.023529 3.769232 3.744061 4.688534 3.177282 0.000000 2.772998 5.566768 5.824538 5.064303 2.713593 6.628161 7.684986 8.537691 4.739200 6.682212 5.251994 5.939027 3.419068 7.470081 2.148843 3.855177 1.080976 3.401029 2.157497 7.245786 8.705228 2.530984 3.006662 2.983862 3.765174 3.745992 4.063657 7.465709 5.413255 4.797043 6.700521 5.550495 8.086333 8.228177 6.944856 4.936410 0.000000 5.621810 8.461796 4.702340 5.686137 2.555190 6.808735 7.206418 8.862702 4.692323 5.738581 5.554226 5.889766 3.425391 5.766897 3.854058 2.155915 3.393257 1.083261 2.145826 7.899123 8.427379 3.945910 4.809095 4.754284 6.161363 6.118193 6.695519 6.680087 5.192191 5.924506 6.956029 5.386024 5.939016 6.727880 5.001093 2.474738 4.292255 0.000000 4.233105 12.084269 4.203873 2.896447 8.673610 2.131438 3.236323 2.154438 3.454412 4.208541 2.842748 3.845288 4.708532 5.699805 5.031404 5.939703 6.399288 7.138385 7.330591 1.078225 3.159972 9.212348 9.622255 9.659645 10.440932 10.474389 10.827800 3.775763 3.812812 2.698605 3.755801 4.802318 6.160815 6.035624 6.283946 6.106161 6.866088 8.075599 0.000000 7.633911 15.211362 4.808647 5.454798 10.659341 3.136689 2.101561 2.155488 5.217451 4.795108 4.481672 5.689562 6.643053 5.699908 7.629945 7.226121 8.924193 8.568038 9.334518 3.144409 1.079501 11.590965 12.017394 12.298139 13.111059 13.368590 13.732011 3.844445 4.652109 5.169512 5.764120 6.716945 5.415947 6.031137 6.644503 6.763791 9.711130 9.145171 4.173785 0.000000 5.776906 4.888031 7.910485 7.876246 2.621442 8.742502 9.520987 10.861018 7.093384 9.078102 7.301334 8.731260 5.667419 9.668915 4.855327 5.421959 3.644242 4.382983 3.334311 9.648031 10.726311 2.144884 1.083350 3.400039 2.158879 3.882683 3.389686 9.863867 6.971893 6.954832 9.646092 8.352763 10.009800 10.595068 9.055123 6.311450 3.353885 4.648049 9.484842 11.620202 0.000000 5.680034 4.887786 7.575493 7.137398 2.626701 9.239571 10.155042 11.104160 6.921855 8.180557 7.904594 7.438740 5.504975 8.424992 4.729772 5.269110 3.556981 4.264697 3.249542 9.887261 11.190342 2.145695 3.400169 1.083362 3.882661 2.158190 3.389527 9.185239 8.026707 7.724505 8.186111 6.617734 9.084336 9.051782 7.556966 6.147861 3.317923 4.547674 9.551960 12.128237 4.283517 0.000000 6.918415 2.868500 9.973988 9.512450 4.549830 10.561767 11.497907 12.558650 8.981085 11.025928 9.154218 10.430962 7.600068 11.703380 6.500442 7.598404 5.276878 6.602381 5.346028 11.280665 12.616097 3.388504 2.153989 3.882023 1.082610 3.410664 2.154776 11.800881 8.983722 8.597226 11.221046 10.010359 12.169509 12.545854 11.076798 8.575442 4.522708 6.940938 10.927392 13.574705 2.495857 4.965266 0.000000 6.835889 2.869277 9.707883 8.906091 4.552272 10.976993 12.028945 12.768807 8.844186 10.294839 9.642829 9.369438 7.477827 10.692775 6.405416 7.488439 5.215512 6.523128 5.292365 11.485229 13.013049 3.388619 3.882081 2.153505 3.410688 1.082625 2.155246 11.235829 9.826962 9.232121 9.986682 8.607899 11.415757 11.265689 9.883077 8.454075 4.494783 6.873036 10.984339 14.012368 4.965305 2.494798 4.301932 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4265824 0.0639675 0.0606063 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= 1.09D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.36D-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 -2044.97491703623 -2044.97491703634 -0.000000000105 -2044.97491703616 0.000000000180 -2044.97491704 3 2.038182143995e+03 -1.017271932494e+04 3.407167652683e+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 4.8283 256.79 0.0525 0.000 103 106 0.13822 103 109 0.17977 105 106 0.62598 105 108 -0.17083 -2044.79747962 2 Singlet-A 5.0277 246.60 0.0094 0.000 101 107 0.24440 103 107 -0.11294 104 106 0.53383 104 108 0.12488 104 109 -0.10647 105 107 -0.30825 3 Singlet-A 5.1278 241.79 0.0073 0.000 101 107 0.13397 104 106 0.26223 105 107 0.62184 4 Singlet-A 5.1720 239.72 0.0523 0.000 103 106 -0.13942 103 109 -0.19595 104 106 0.13270 105 106 0.26070 105 108 0.57487 5 Singlet-A 5.4254 228.53 0.1791 0.000 103 106 -0.37234 104 107 -0.21950 105 109 0.52933 6 Singlet-A 5.5404 223.78 0.0042 0.000 101 107 0.17810 103 107 -0.11486 104 106 -0.27591 104 108 0.54080 104 109 -0.27059 7 Singlet-A 5.6036 221.26 0.5289 0.000 101 106 0.14140 102 106 -0.14361 103 106 0.47595 104 107 -0.32553 105 108 0.14520 105 109 0.20352 8 Singlet-A 5.6697 218.68 0.0444 0.000 101 106 -0.16018 102 106 0.23611 103 106 0.18428 103 108 0.13195 103 109 -0.15041 104 107 0.29280 104 108 0.13760 104 109 0.24549 105 109 0.23832 105 110 0.26565 105 112 -0.14998 9 Singlet-A 5.6778 218.37 0.0267 0.000 101 106 0.15490 104 107 -0.26751 104 108 0.30997 104 109 0.50743 105 109 -0.11144 10 Singlet-A 5.6872 218.00 0.0426 0.000 100 106 0.22807 102 106 0.52417 102 108 -0.14535 102 109 0.13215 104 107 -0.27274 PT42917.800S Wed Jul 7 00:05:49 2021 GINC-CIBELES06 PAULAPLA 07-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF75 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.974917 RMSD=3.000e-10 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.1810691752 1.9811025835 -0.5758810473 0 -7.7481673913 -0.1090307363 -1.140529969 0 3.4770889468 -0.6408569479 0.3676477647 0 2.6877479891 0.9974107421 -1.0032820612 0 -2.5595484101 -2.4204764904 0.4876713143 0 3.8960579144 1.9830699558 1.3892578771 0 4.9107664169 1.4977459304 2.154982417 0 5.6355300023 3.2125580684 0.876538709 0 2.4531872456 0.334941476 0.2329837117 0 4.3691356741 -0.5639999976 -0.7731775035 0 2.5828442849 1.362940046 1.3751333464 0 3.4844121555 0.1147917205 -1.8067097615 0 1.080034243 -0.348435861 0.2714168974 0 4.8593021937 -1.9485603223 -1.1322341371 0 -0.1211166045 0.2880456101 -0.0599196993 0 0.9870093664 -1.6847602321 0.6853328352 0 -1.3519233921 -0.3635163095 -0.0077355112 0 -0.2221223593 -2.3589947349 0.75275178 0 -1.3948204262 -1.6938218648 0.3995429716 0 4.3507319817 2.9984570503 0.6318193021 0 5.9281281419 2.2684983693 1.8143885782 0 -3.7609210545 -1.8353672105 0.0933106493 0 -4.5639076417 -1.2272375532 1.0508233366 0 -4.1588651311 -1.9254341021 -1.235777053 0 -5.7946527297 -0.6942734554 0.6734849331 0 -5.3876048615 -1.3935811143 -1.6195564117 0 -6.1884844245 -0.7836885614 -0.6582053389 0 5.206903967 0.0900072486 -0.5072385994 0 2.437974472 0.8556224661 2.3272425404 0 1.8317128046 2.1427801502 1.267086974 0 4.0325403806 0.7181296144 -2.5294525186 0 2.8462991712 -0.6099264752 -2.3265311103 0 5.4191719859 -2.3844364857 -0.30133517 0 5.5246579687 -1.8919532375 -1.9988612327 0 4.0192750355 -2.6046366632 -1.3752789698 0 1.8967434178 -2.2032980951 0.9547221381 0 -2.2549980388 0.1641847855 -0.2806782289 0 -0.2701117151 -3.3929365589 1.0723058986 0 3.7235120144 3.533634857 -0.0629826503 0 6.9054100668 2.1515030932 2.2577327315 0 -4.2276562377 -1.1729619273 2.0792373235 0 -3.5124184689 -2.406258441 -1.9600616889 0 -6.4336450482 -0.2187166896 1.4066822772 0 -5.7137651802 -1.4564575738 -2.6499658007 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF75 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 2682.4500232564 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 -0.0513554825 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.870734 0.000000 4.598591 11.338599 0.000000 3.062749 10.495303 2.277373 0.000000 5.114900 5.908941 6.294636 6.437314 0.000000 4.526007 12.098128 2.846790 2.855833 7.866316 0.000000 5.798106 13.179178 3.134265 3.894455 8.598721 1.360701 0.000000 6.120362 13.936458 4.445970 4.138843 9.951965 2.190955 2.258380 0.000000 3.209893 10.302975 1.420807 1.422054 5.725794 2.476928 3.329548 4.338450 0.000000 5.217359 12.131405 1.450220 2.306082 7.283056 3.374536 3.621917 4.311347 2.343355 0.000000 3.439157 10.734294 2.414519 2.408625 6.445621 1.452340 2.458772 3.603966 1.542108 3.393991 0.000000 4.293461 11.254543 2.301932 1.434986 6.944151 3.724799 4.431936 4.628530 2.296136 1.520422 3.534802 0.000000 2.781195 8.943604 2.416742 2.453753 4.193648 3.823019 4.650883 5.813724 1.534285 3.457721 2.530896 3.211576 0.000000 6.415382 12.740966 2.422859 3.662106 7.608294 4.769012 4.762926 5.592391 3.587142 1.512016 4.736580 2.569564 4.337453 0.000000 1.770947 7.713449 3.740689 3.046777 3.685363 4.594661 5.629300 6.524470 2.591338 4.625698 3.244407 4.010128 1.399163 5.563887 0.000000 4.048903 9.062009 2.718668 3.596939 3.627454 4.734031 5.261567 6.754926 2.536433 3.849953 3.508702 3.960516 1.402050 4.285766 2.382290 0.000000 2.681590 6.500763 4.851514 4.377463 2.436159 5.916026 6.882073 7.899035 3.876165 5.775518 4.513909 5.182203 2.447973 6.508163 1.393607 2.774281 0.000000 4.539096 8.080112 4.096885 4.776658 2.353212 6.018145 6.571700 8.085148 3.832066 5.160438 4.701914 5.138955 2.443285 5.435302 2.770823 1.386051 2.415932 0.000000 3.991205 6.726693 4.984501 5.087044 1.375640 6.518624 7.282039 8.586380 4.353250 5.989571 5.110517 5.652039 2.819820 6.444011 2.400255 2.398931 1.391916 1.393712 0.000000 4.799039 12.616698 3.752019 3.072989 8.782801 1.345902 2.210384 1.325305 3.294550 3.829550 2.520488 3.874592 4.693511 5.276695 5.274681 5.766283 6.650727 7.044708 7.421779 0.000000 6.566451 14.192436 4.070012 4.478280 9.787100 2.095594 1.321018 1.362507 4.279567 4.141135 3.493409 4.870580 5.721287 5.254385 6.635404 6.427883 7.952785 7.769578 8.445552 2.102258 0.000000 5.275282 4.516717 7.341042 7.128287 1.393259 8.653859 9.516212 10.695246 6.583684 8.274358 7.219113 7.740029 5.067301 8.707642 4.216698 4.787068 2.824858 3.637601 2.390030 9.458053 10.662153 0.000000 5.669999 4.023919 8.091242 7.858430 2.399670 9.054923 9.920391 11.125228 7.235253 9.141451 7.608565 8.645345 5.764880 9.699636 4.823715 5.581719 3.490473 4.496757 3.268789 9.874354 11.085397 1.389762 0.000000 5.614210 4.023864 7.907522 7.448032 2.402739 9.330005 10.270035 11.260152 7.140434 8.648370 7.942349 7.931467 5.674912 9.018791 4.752425 5.498055 3.438982 4.431723 3.219916 10.007291 11.341958 1.390304 2.424887 0.000000 6.342781 2.729355 9.276938 8.810475 3.671540 10.079205 11.027501 12.081127 8.323472 10.267054 8.654877 9.638828 6.895113 10.878447 5.804468 6.853623 4.506807 5.816414 4.520251 10.796612 12.145092 2.403073 1.393258 2.799435 0.000000 6.291722 2.729797 9.115831 8.444404 3.673258 10.326719 11.342988 12.204774 8.240007 9.828456 8.949561 9.001272 6.818978 10.273490 5.744235 6.784763 4.466064 5.765594 4.484332 10.917596 12.379363 2.403162 2.799478 1.392823 2.431616 0.000000 6.613614 1.766469 9.720910 9.059740 4.142618 10.655752 11.675287 12.575084 8.759226 10.560531 9.256278 9.782191 7.340641 11.119137 6.190276 7.355592 4.898161 6.330076 4.992633 11.271374 12.737420 2.750249 2.399326 2.399276 1.391581 1.391967 0.000000 5.710622 12.972068 2.071678 2.723158 8.222540 2.983069 3.026028 3.442221 2.861971 1.095584 3.471220 2.157827 4.222510 2.160371 5.350431 4.730701 6.593436 6.087653 6.898338 3.238760 3.264344 9.191823 9.981556 9.607830 11.092495 10.755552 11.429830 0.000000 4.068688 10.803402 2.675672 3.342886 6.252366 2.068081 2.560605 4.228954 2.158069 3.918841 1.088517 4.328213 2.742294 5.068949 3.545368 3.354804 4.615382 4.459697 4.990592 3.335392 3.800054 7.117456 7.415788 7.996729 8.538925 9.048526 9.274483 4.035768 0.000000 2.733855 10.131208 3.356321 2.683140 6.380750 2.074115 3.268792 3.970639 2.173449 4.234130 1.088128 4.036382 2.786133 5.626909 3.002421 3.962578 4.247615 4.974812 5.087501 2.735179 4.134726 6.962827 7.232410 7.661705 8.158596 8.541493 8.751830 4.330592 1.774333 0.000000 4.813112 11.891105 3.247855 2.053207 7.899970 4.120072 4.829391 4.515808 3.205034 2.200376 4.214640 1.089412 4.207104 3.122017 4.851436 5.038252 6.043299 6.192230 6.622142 3.910854 4.986567 8.610300 9.513241 8.704088 10.432038 9.696720 10.498875 2.421367 5.113612 4.613782 0.000000 4.352375 10.672404 2.767210 2.087980 6.357752 4.651098 5.365470 5.714092 2.756525 2.175787 4.202848 1.096640 3.152365 2.696380 3.840500 3.699128 4.802354 4.685769 5.156879 4.902610 5.910179 7.142317 8.166931 7.210592 9.147309 8.301271 9.189169 3.061403 4.896138 4.639059 1.792227 0.000000 7.106054 13.388822 2.694308 4.403442 8.017718 4.924743 4.622046 5.723683 4.059258 2.153880 4.989803 3.500798 4.827159 1.092628 6.155911 4.594249 7.072344 5.738985 6.884669 5.566676 5.136645 9.204962 10.140479 9.634452 11.382302 10.931877 11.722945 2.492053 5.127859 5.985441 4.063640 3.724242 0.000000 7.041360 13.419517 3.370185 4.169851 8.474466 5.398842 5.396419 5.859714 4.401605 2.144992 5.534658 2.868196 5.224107 1.094050 6.355050 5.276181 7.320387 6.388661 7.326034 5.675799 5.658005 9.518527 10.560378 9.713601 11.691992 10.930221 11.841593 2.500814 5.982638 6.370505 3.052945 2.987401 1.770667 0.000000 6.269843 12.031453 2.681080 3.858250 6.839987 5.357695 5.485166 6.443812 3.698683 2.156183 5.036841 2.804907 4.054773 1.093230 5.219255 3.779805 5.978509 4.751664 5.769923 5.960953 6.129041 7.954872 9.025199 8.207482 10.205886 9.487661 10.393671 3.070026 5.308726 5.857089 3.517537 2.501924 1.778076 1.778469 0.000000 4.916224 10.089616 2.298558 3.834580 4.485960 4.659588 4.921655 6.581500 2.696886 3.433025 3.655890 3.939510 2.138793 3.632772 3.362745 1.081235 3.855510 2.134157 3.376712 5.760606 6.081780 5.734681 6.534672 6.445610 7.843075 7.768158 8.365867 4.284127 3.396136 4.357774 5.023529 3.769232 3.744061 4.688534 3.177282 0.000000 2.772998 5.566768 5.824538 5.064303 2.713593 6.628161 7.684986 8.537691 4.739200 6.682212 5.251994 5.939027 3.419068 7.470081 2.148843 3.855177 1.080976 3.401029 2.157497 7.245786 8.705228 2.530984 3.006662 2.983862 3.765174 3.745992 4.063657 7.465709 5.413255 4.797043 6.700521 5.550495 8.086333 8.228177 6.944856 4.936410 0.000000 5.621810 8.461796 4.702340 5.686137 2.555190 6.808735 7.206418 8.862702 4.692323 5.738581 5.554226 5.889766 3.425391 5.766897 3.854058 2.155915 3.393257 1.083261 2.145826 7.899123 8.427379 3.945910 4.809095 4.754284 6.161363 6.118193 6.695519 6.680087 5.192191 5.924506 6.956029 5.386024 5.939016 6.727880 5.001093 2.474738 4.292255 0.000000 4.233105 12.084269 4.203873 2.896447 8.673610 2.131438 3.236323 2.154438 3.454412 4.208541 2.842748 3.845288 4.708532 5.699805 5.031404 5.939703 6.399288 7.138385 7.330591 1.078225 3.159972 9.212348 9.622255 9.659645 10.440932 10.474389 10.827800 3.775763 3.812812 2.698605 3.755801 4.802318 6.160815 6.035624 6.283946 6.106161 6.866088 8.075599 0.000000 7.633911 15.211362 4.808647 5.454798 10.659341 3.136689 2.101561 2.155488 5.217451 4.795108 4.481672 5.689562 6.643053 5.699908 7.629945 7.226121 8.924193 8.568038 9.334518 3.144409 1.079501 11.590965 12.017394 12.298139 13.111059 13.368590 13.732011 3.844445 4.652109 5.169512 5.764120 6.716945 5.415947 6.031137 6.644503 6.763791 9.711130 9.145171 4.173785 0.000000 5.776906 4.888031 7.910485 7.876246 2.621442 8.742502 9.520987 10.861018 7.093384 9.078102 7.301334 8.731260 5.667419 9.668915 4.855327 5.421959 3.644242 4.382983 3.334311 9.648031 10.726311 2.144884 1.083350 3.400039 2.158879 3.882683 3.389686 9.863867 6.971893 6.954832 9.646092 8.352763 10.009800 10.595068 9.055123 6.311450 3.353885 4.648049 9.484842 11.620202 0.000000 5.680034 4.887786 7.575493 7.137398 2.626701 9.239571 10.155042 11.104160 6.921855 8.180557 7.904594 7.438740 5.504975 8.424992 4.729772 5.269110 3.556981 4.264697 3.249542 9.887261 11.190342 2.145695 3.400169 1.083362 3.882661 2.158190 3.389527 9.185239 8.026707 7.724505 8.186111 6.617734 9.084336 9.051782 7.556966 6.147861 3.317923 4.547674 9.551960 12.128237 4.283517 0.000000 6.918415 2.868500 9.973988 9.512450 4.549830 10.561767 11.497907 12.558650 8.981085 11.025928 9.154218 10.430962 7.600068 11.703380 6.500442 7.598404 5.276878 6.602381 5.346028 11.280665 12.616097 3.388504 2.153989 3.882023 1.082610 3.410664 2.154776 11.800881 8.983722 8.597226 11.221046 10.010359 12.169509 12.545854 11.076798 8.575442 4.522708 6.940938 10.927392 13.574705 2.495857 4.965266 0.000000 6.835889 2.869277 9.707883 8.906091 4.552272 10.976993 12.028945 12.768807 8.844186 10.294839 9.642829 9.369438 7.477827 10.692775 6.405416 7.488439 5.215512 6.523128 5.292365 11.485229 13.013049 3.388619 3.882081 2.153505 3.410688 1.082625 2.155246 11.235829 9.826962 9.232121 9.986682 8.607899 11.415757 11.265689 9.883077 8.454075 4.494783 6.873036 10.984339 14.012368 4.965305 2.494798 4.301932 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4265824 0.0639675 0.0606063 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= 1.07D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.35D-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= 1324 1324 1324 1324 1324 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97978887673 -2045.06293290979 -0.083144033064 -2045.06284694704 0.000085962754 -2045.06347230647 -0.000625359427 -2045.06352492720 -0.000052620733 -2045.06353173219 -0.000006804989 -2045.06353233360 -0.000000601412 -2045.06353237312 -0.000000039521 -2045.06353237919 -0.000000006069 -2045.06353237997 -0.000000000779 -2045.06353237972 0.000000000251 -2045.06353237988 -0.000000000161 -2045.06353238 12 2.037763891306e+03 -1.017286011810e+04 3.407638083182e+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. PT30566.200S Wed Jul 7 00:37:44 2021 GINC-CIBELES06 PAULAPLA 07-Jul-2021 0 Single Point difenoconazole_RR CONF75 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0635324 RMSD=4.848e-09 Dipole=-0.7233288,-1.4431786,-0.743285 Quadrupole=-13.1843125,1.2805222,11.9037903,-13.2002408,-13.0428154,3.0299262 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.1810691752 1.9811025835 -0.5758810473 0 -7.7481673913 -0.1090307363 -1.140529969 0 3.4770889468 -0.6408569479 0.3676477647 0 2.6877479891 0.9974107421 -1.0032820612 0 -2.5595484101 -2.4204764904 0.4876713143 0 3.8960579144 1.9830699558 1.3892578771 0 4.9107664169 1.4977459304 2.154982417 0 5.6355300023 3.2125580684 0.876538709 0 2.4531872456 0.334941476 0.2329837117 0 4.3691356741 -0.5639999976 -0.7731775035 0 2.5828442849 1.362940046 1.3751333464 0 3.4844121555 0.1147917205 -1.8067097615 0 1.080034243 -0.348435861 0.2714168974 0 4.8593021937 -1.9485603223 -1.1322341371 0 -0.1211166045 0.2880456101 -0.0599196993 0 0.9870093664 -1.6847602321 0.6853328352 0 -1.3519233921 -0.3635163095 -0.0077355112 0 -0.2221223593 -2.3589947349 0.75275178 0 -1.3948204262 -1.6938218648 0.3995429716 0 4.3507319817 2.9984570503 0.6318193021 0 5.9281281419 2.2684983693 1.8143885782 0 -3.7609210545 -1.8353672105 0.0933106493 0 -4.5639076417 -1.2272375532 1.0508233366 0 -4.1588651311 -1.9254341021 -1.235777053 0 -5.7946527297 -0.6942734554 0.6734849331 0 -5.3876048615 -1.3935811143 -1.6195564117 0 -6.1884844245 -0.7836885614 -0.6582053389 0 5.206903967 0.0900072486 -0.5072385994 0 2.437974472 0.8556224661 2.3272425404 0 1.8317128046 2.1427801502 1.267086974 0 4.0325403806 0.7181296144 -2.5294525186 0 2.8462991712 -0.6099264752 -2.3265311103 0 5.4191719859 -2.3844364857 -0.30133517 0 5.5246579687 -1.8919532375 -1.9988612327 0 4.0192750355 -2.6046366632 -1.3752789698 0 1.8967434178 -2.2032980951 0.9547221381 0 -2.2549980388 0.1641847855 -0.2806782289 0 -0.2701117151 -3.3929365589 1.0723058986 0 3.7235120144 3.533634857 -0.0629826503 0 6.9054100668 2.1515030932 2.2577327315 0 -4.2276562377 -1.1729619273 2.0792373235 0 -3.5124184689 -2.406258441 -1.9600616889 0 -6.4336450482 -0.2187166896 1.4066822772 0 -5.7137651802 -1.4564575738 -2.6499658007