Gaussian 16 GINC-CIBELES2-244 PAULAPLA Optimization difenoconazole_RR CONF44 octanol EM64L-G16RevC.01 7-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-2508697/Gau-27054.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508697/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF44 #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 CONF44 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 1.7313 1.7324 1.4019 1.4311 1.389 1.4136 1.3614 1.3666 1.3348 1.4383 1.3359 1.3078 1.3098 1.3479 1.5316 1.5306 1.5335 1.511 1.0936 1.0905 1.089 1.0893 1.0972 1.3928 1.3941 1.0911 1.0903 1.0916 1.3874 1.3823 1.0813 1.3843 1.0821 1.3879 1.0819 1.0787 1.0791 1.3869 1.3891 1.3858 1.0824 1.3856 1.0825 1.3855 1.0815 1.3863 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.4756 105.6363 120.742 121.7473 109.8507 128.3609 102.6044 102.5688 105.4507 106.6789 110.0406 109.2548 113.2419 111.784 103.0215 112.2356 107.2157 113.7757 110.69 109.5825 113.005 108.602 108.2475 108.9092 109.8605 108.0957 103.5483 108.8146 111.3077 113.2093 111.6185 108.2923 125.5743 117.7418 116.5983 111.8951 111.4455 109.5786 108.4457 107.8643 107.4467 122.8402 115.4539 121.7059 122.9399 119.174 117.8852 119.8584 120.3987 119.738 118.7727 119.5815 121.6456 116.4288 123.4265 120.0839 110.0678 123.0237 126.9062 114.9069 121.7392 123.3523 117.0829 122.373 120.4658 119.9159 120.1 119.983 119.6342 121.1949 119.17 119.4701 119.7376 120.7897 119.6912 119.5946 120.7123 119.6274 119.5587 120.8137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -27.5648 -143.6669 94.889 6.6154 -116.1763 123.4427 38.3612 152.6892 -82.0126 -33.1995 -153.887 86.851 149.0963 -33.7441 140.3017 -42.9052 -178.0009 -0.1513 88.3148 -150.7294 -33.5969 -89.1055 31.8503 148.9828 0.3636 179.8428 178.0314 -2.4893 -0.1064 -179.664 -0.3941 -179.8481 0.3167 179.8663 179.6475 58.8662 -59.3515 66.1165 -54.6648 -172.8825 -60.022 179.1966 60.9789 -150.9474 32.5429 -33.2189 150.2714 90.7076 -85.8021 15.9855 133.6489 -103.8529 137.7418 -104.5948 17.9034 -98.3492 19.3142 141.8124 61.064 -60.553 -179.3427 -55.4295 -177.0465 64.1638 -179.936 58.447 -60.3426 1.3946 -178.7042 177.9399 -2.1589 177.5569 -2.0888 0.7315 -178.9142 -178.1754 1.021 1.9165 -178.887 0.9314 -178.877 -179.4186 0.7731 177.1038 -0.1566 -2.098 -179.3584 -178.282 -1.2217 1.5222 178.5825 176.9793 -2.6533 0.1216 -179.511 -177.5161 2.1412 -0.8288 178.8284 0.7026 -179.8741 -179.6643 -0.2411 0.7041 -179.7977 -178.9601 0.5381 179.3341 -0.829 -0.0829 179.754 179.96 0.123 0.4675 -179.3695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2769.8468642606 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= 1.43D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.58D-07 NBFU= 709 Berny optimization. local minimum Step number 27 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00109 0.00289 0.00608 0.00800 0.01010 0.01342 0.01562 0.01676 0.01902 0.02132 0.02241 0.02249 0.02254 0.02265 0.02270 0.02274 0.02275 0.02276 0.02277 0.02278 0.02280 0.02293 0.02312 0.02344 0.02633 0.02653 0.02705 0.03093 0.03993 0.04148 0.04537 0.05001 0.05253 0.05421 0.05730 0.05742 0.05878 0.06919 0.07083 0.07979 0.09334 0.09846 0.10680 0.11142 0.11332 0.13319 0.14873 0.14926 0.15730 0.15892 0.15962 0.15976 0.15998 0.16000 0.16001 0.16004 0.16016 0.16037 0.16066 0.16137 0.19675 0.20282 0.20717 0.21909 0.22337 0.23088 0.23277 0.23499 0.23576 0.24270 0.24818 0.24973 0.25036 0.25474 0.26728 0.27665 0.28777 0.29058 0.30097 0.31069 0.31534 0.32564 0.33819 0.34038 0.34388 0.34632 0.34746 0.34774 0.34841 0.34902 0.34950 0.35708 0.35712 0.35754 0.35798 0.35808 0.35824 0.35982 0.36146 0.36164 0.37620 0.39818 0.40263 0.40720 0.42764 0.43427 0.43523 0.44333 0.45365 0.46201 0.47317 0.47503 0.47916 0.47970 0.48188 0.48217 0.48989 0.49475 0.51692 0.53163 0.53482 0.56282 0.59518 0.62667 0.64850 -2.57219620e-06 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 3.33606 3.33952 2.69412 2.75214 2.66590 2.70994 2.60861 2.62233 2.57048 2.74154 2.54351 2.49647 2.50241 2.57413 2.90536 2.91071 2.89998 2.86350 2.06617 2.05892 2.05770 2.05766 2.07189 2.64717 2.64788 2.06527 2.06498 2.06877 2.63169 2.62236 2.04433 2.62495 2.04501 2.63181 2.04541 2.03827 2.03962 2.62758 2.63367 2.63308 2.04707 2.62975 2.04693 2.62809 2.04606 2.63096 2.04609 1.89586 1.83539 2.08782 2.12713 1.91232 2.24354 1.79258 1.79674 1.83641 1.83873 1.91837 1.90544 1.97681 1.97775 1.79620 1.93664 1.85853 2.00240 1.92841 1.93227 1.99645 1.89321 1.88970 1.87603 1.89786 1.90947 1.80273 1.88666 1.92489 1.98334 1.94682 1.91541 2.19638 2.05048 2.03565 1.93316 1.93081 1.91459 1.90013 1.89670 1.88751 2.14756 2.01047 2.12514 2.14397 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-0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.33606 3.33953 2.69413 2.75215 2.66590 2.70995 2.60861 2.62232 2.57048 2.74154 2.54350 2.49647 2.50241 2.57413 2.90536 2.91071 2.89996 2.86350 2.06617 2.05892 2.05770 2.05766 2.07189 2.64717 2.64789 2.06527 2.06498 2.06877 2.63169 2.62236 2.04433 2.62496 2.04501 2.63181 2.04541 2.03827 2.03962 2.62759 2.63367 2.63308 2.04707 2.62976 2.04693 2.62809 2.04606 2.63096 2.04609 1.89587 1.83538 2.08784 2.12712 1.91231 2.24356 1.79259 1.79674 1.83641 1.83873 1.91837 1.90544 1.97681 1.97774 1.79619 1.93664 1.85854 2.00241 1.92840 1.93227 1.99645 1.89322 1.88970 1.87604 1.89786 1.90947 1.80271 1.88667 1.92488 1.98335 1.94682 1.91541 2.19638 2.05048 2.03564 1.93317 1.93082 1.91459 1.90013 1.89670 1.88751 2.14756 2.01047 2.12515 2.14397 2.06459 2.07462 2.08738 2.10947 2.08633 2.07130 2.10340 2.10848 2.03132 2.14805 2.10257 1.92269 2.14171 2.21878 2.00043 2.12672 2.15602 2.04943 2.11916 2.11268 2.08823 2.08686 2.10810 2.08548 2.09854 2.09917 2.07840 2.09958 2.10519 2.08067 2.09853 2.10394 2.08233 2.08003 2.12083 -0.40909 -2.42178 1.72490 0.01104 -2.13907 2.04009 0.66410 2.63018 -1.43167 -0.64433 -2.75101 1.43809 2.60586 -0.58927 2.32599 -0.88133 -3.12325 -0.00134 1.55011 -2.63942 -0.56890 -1.56778 0.52588 2.59641 0.00400 -3.13528 3.12423 -0.01506 -0.00173 -3.13860 -0.00469 3.13447 0.00406 3.14083 -3.13247 1.04749 -1.01796 1.18616 -0.91707 -2.98252 -1.03465 -3.13788 1.07985 -2.68724 0.49546 -0.63885 2.54386 1.54403 -1.55645 0.38044 2.42000 -1.68677 2.48605 -1.75757 0.41884 -1.59805 0.44151 2.61792 1.05405 -1.05458 -3.13543 -0.97228 -3.08091 1.12143 3.11383 1.00520 -1.07565 0.01059 -3.12836 3.11138 -0.02757 3.11789 -0.02550 0.01358 -3.12981 -3.11921 0.01886 0.01993 -3.12518 0.00796 -3.13713 -3.13182 0.00627 3.09249 0.00294 -0.04563 -3.13518 -3.10240 -0.01645 0.04269 3.12865 3.07978 -0.06154 0.00365 -3.13766 -3.08442 0.05795 -0.01092 3.13144 0.00553 3.14092 -3.13634 -0.00096 0.00885 3.14107 -3.13352 -0.00129 3.13423 -0.00756 -0.00114 3.14026 -3.14146 0.00033 0.00952 -3.13187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000020 0.000444 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.311525e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7654 1.7672 1.4257 1.4564 1.4107 1.434 1.3804 1.3877 1.3602 1.4508 1.346 1.3211 1.3242 1.3622 1.5375 1.5403 1.5346 1.5153 1.0934 1.0895 1.0889 1.0889 1.0964 1.4008 1.4012 1.0929 1.0927 1.0947 1.3926 1.3877 1.0818 1.3891 1.0822 1.3927 1.0824 1.0786 1.0793 1.3905 1.3937 1.3934 1.0833 1.3916 1.0832 1.3907 1.0827 1.3922 1.0827 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 108.6249 105.16 119.6233 121.8755 109.5676 128.5455 102.7074 102.9456 105.2186 105.3513 109.9146 109.1735 113.2627 113.3166 102.9147 110.9613 106.486 114.7291 110.4897 110.7108 114.3883 108.4731 108.272 107.4887 108.7395 109.4048 103.2885 108.0979 110.2879 113.6369 111.5445 109.7449 125.8432 117.4836 116.6343 110.7622 110.6275 109.6977 108.8696 108.6728 108.1465 123.0463 115.1917 121.7618 122.8403 118.2925 118.8671 119.5982 120.8635 119.538 118.6769 120.516 120.8069 116.3858 123.0744 120.4683 110.1621 122.7109 127.1268 114.6165 121.8519 123.531 117.4243 121.4182 121.0481 119.6468 119.5683 120.7848 119.4894 120.2368 120.2737 119.084 120.2967 120.6183 119.2138 120.2372 120.5467 119.3087 119.1771 121.5141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -23.4437 -138.7618 98.825 0.639 -122.5528 116.8949 38.0506 150.6984 -82.0279 -36.9136 -157.6173 82.4001 149.3079 -33.759 133.2642 -50.5013 -178.9497 -0.0779 88.813 -151.2301 -32.5974 -89.8278 30.129 148.7617 0.23 -179.6382 179.0051 -0.8631 -0.0979 -179.828 -0.2687 179.5922 0.2317 179.9567 -179.4779 60.0169 -58.3251 67.9614 -52.5437 -170.8857 -59.2818 -179.7869 61.8711 -153.9672 28.3885 -36.6028 145.7529 88.4671 -89.1772 21.792 138.6502 -96.651 142.4348 -100.7069 23.9919 -91.5672 25.291 149.9898 60.3921 -60.4233 -179.6474 -55.708 -176.5234 64.2525 178.4087 57.5933 -61.6308 0.607 -179.2414 178.2691 -1.5793 178.6416 -1.4612 0.7777 -179.325 -178.7176 1.0805 1.1419 -179.0599 0.4562 -179.7442 -179.4405 0.3592 177.1864 0.1681 -2.6144 -179.6328 -177.7543 -0.9421 2.4466 179.2589 176.4581 -3.5257 0.2088 -179.7751 -176.7244 3.3202 -0.6257 179.4188 0.3171 179.9615 -179.6992 -0.0549 0.5069 179.9703 -179.5377 -0.0743 179.5781 -0.4334 -0.0651 179.9235 -179.9929 0.0185 0.5454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0548595566 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 10.483780 0.000000 4.505423 10.175455 0.000000 2.884169 11.153144 2.220793 0.000000 4.965127 5.856171 6.294078 6.427306 0.000000 3.336524 11.569259 3.652669 2.928778 6.333953 0.000000 3.451166 10.993684 4.458323 3.920445 5.619145 1.334761 0.000000 3.606363 12.897669 5.667185 4.324173 7.245453 2.168193 2.238748 0.000000 3.229046 10.286469 1.401876 1.388955 5.695897 2.477153 3.268759 4.373947 0.000000 4.761522 10.437896 1.431078 2.316322 6.823737 4.679616 5.566553 6.472232 2.298863 0.000000 3.860941 11.136513 2.354468 2.382864 6.382921 1.438288 2.422917 3.567964 1.531598 3.531323 0.000000 3.646979 10.866633 2.321320 1.413552 6.665049 4.300674 5.212728 5.703891 2.232867 1.533494 3.552055 0.000000 2.748193 8.972322 2.403830 2.439175 4.167818 2.996158 3.173658 4.654645 1.530550 3.147429 2.535404 2.989026 0.000000 5.469193 9.393838 2.442908 3.568367 6.525151 5.845666 6.527635 7.663558 3.369480 1.511036 4.713245 2.550136 3.642432 0.000000 1.731326 8.969236 3.685823 2.973016 3.612618 3.335255 3.225054 4.378535 2.600501 4.173552 3.436445 3.557202 1.392757 4.593808 0.000000 4.003903 7.871690 2.755406 3.650471 3.656321 3.942722 3.880451 5.730657 2.504527 3.613079 3.292284 3.942170 1.394122 3.674197 2.371086 0.000000 2.643275 7.931350 4.788132 4.334156 2.333899 4.456238 3.996701 5.286854 3.867142 5.255772 4.636311 4.747197 2.428075 5.363314 1.387356 2.747267 0.000000 4.498403 6.667815 4.113666 4.836583 2.421006 4.922712 4.534277 6.452633 3.806574 4.831690 4.522591 5.060042 2.439248 4.612506 2.770680 1.382266 2.401773 0.000000 3.948735 6.703398 4.957898 5.103470 1.361381 5.136939 4.585806 6.257325 4.336211 5.529536 5.078949 5.385119 2.808826 5.370943 2.398580 2.384056 1.384265 1.387892 0.000000 3.432408 12.684812 4.555888 3.263144 7.247601 1.335914 2.185691 1.309803 3.354445 5.341582 2.497653 4.668839 3.991225 6.626819 4.044271 5.117481 5.193032 6.066841 6.096297 0.000000 3.562338 11.865408 5.543701 4.576813 6.252473 2.062441 1.307766 1.347945 4.254068 6.517986 3.448851 5.921242 4.174318 7.543804 3.872343 5.027309 4.550995 5.564061 5.354176 2.073871 0.000000 6.176384 4.491584 6.902714 7.343824 1.366568 7.442537 6.779463 8.522188 6.544016 7.359960 7.309828 7.400596 5.052409 6.803782 4.728074 4.258381 3.546246 2.904539 2.371257 8.439635 7.514560 0.000000 7.311299 3.988148 8.071429 8.581478 2.348766 8.371537 7.559285 9.358012 7.705063 8.632695 8.314869 8.721530 6.222709 8.087024 5.897913 5.357616 4.675120 3.975549 3.517699 9.387914 8.242342 1.386881 0.000000 6.520126 3.989505 6.710447 7.316910 2.414557 7.906269 7.449562 9.173618 6.582214 6.952173 7.558867 7.111985 5.186680 6.144390 5.042047 4.327649 4.049474 3.134516 2.934207 8.919753 8.282214 1.389141 2.409728 0.000000 8.557047 2.700791 8.950053 9.646847 3.623964 9.590396 8.827534 10.684105 8.745978 9.440832 9.413874 9.658123 7.304256 8.720201 7.095729 6.316911 5.916690 4.957599 4.704707 10.652719 9.571310 2.400198 1.385804 2.782353 0.000000 7.890393 2.700471 7.736491 8.536355 3.665176 9.180759 8.727769 10.518939 7.767973 7.926226 8.745513 8.228997 6.438231 6.949375 6.398659 5.461929 5.433952 4.303976 4.281769 10.237466 9.601182 2.398553 2.777515 1.385596 2.410224 0.000000 8.800995 1.732433 8.789246 9.616082 4.123916 9.942036 9.339309 11.200244 8.762177 9.115141 9.594903 9.429509 7.385513 8.205174 7.298926 6.349018 6.222375 5.080177 5.000137 11.025839 10.173935 2.759164 2.393614 2.396755 1.385532 1.386261 0.000000 5.613946 11.351065 2.042166 2.900111 7.899102 5.186409 6.214892 6.957769 3.037391 1.093630 3.969943 2.175475 4.129868 2.141723 5.178988 4.581430 6.316029 5.841761 6.597829 5.735753 7.137972 8.415184 9.670869 7.977042 10.447601 8.895223 10.086521 0.000000 4.578454 12.067436 2.582055 2.590123 7.444363 2.063618 3.255096 3.910211 2.148840 3.588469 1.090502 3.679556 3.468954 4.941934 4.382983 4.222822 5.649023 5.517795 6.124060 2.676879 4.092825 8.343051 9.368034 8.516823 10.437173 9.672398 10.563024 3.722419 0.000000 4.594137 10.699701 2.599657 3.316889 6.229515 2.058056 2.561394 4.181448 2.159889 3.980909 1.089039 4.317470 2.784860 4.959839 3.828178 3.073423 4.821608 4.229536 4.984298 3.290537 3.770421 7.051854 7.947860 7.343370 8.992379 8.453644 9.207557 4.424332 1.764356 0.000000 4.238472 11.828688 3.177329 2.043974 7.665091 4.929172 5.959541 6.109701 3.147242 2.203344 4.261305 1.089282 4.034159 3.197968 4.480179 5.029403 5.680713 6.142010 6.409665 5.049839 6.534243 8.412750 9.748934 8.086697 10.679701 9.183352 10.416447 2.373677 4.161135 5.118511 0.000000 3.329391 10.179699 2.962065 2.080648 6.022446 4.773502 5.474672 6.038086 2.732209 2.189794 4.186876 1.097188 2.911900 2.599030 3.173204 3.812886 4.167811 4.698915 4.834100 5.170657 6.139280 6.726238 8.083940 6.380203 9.001303 7.505351 8.737856 3.021446 4.527186 4.886287 1.772170 0.000000 4.996787 8.460858 2.744244 3.673196 5.515966 5.759021 6.244467 7.507974 3.345924 2.168715 4.776157 2.795368 3.142142 1.091093 3.937318 3.040662 4.502285 3.761338 4.426224 6.605004 7.250104 5.763743 7.069500 5.091228 7.713315 5.946234 7.213987 3.064577 5.229321 4.973873 3.625930 2.465416 0.000000 6.349674 9.258856 2.733369 4.358807 6.912804 6.329624 6.977412 8.289713 3.917139 2.162579 5.069718 3.497738 4.209289 1.090323 5.313465 3.934764 6.008721 4.836980 5.803678 7.222178 8.091428 7.044398 8.243407 6.331703 8.764049 6.986974 8.189775 2.485634 5.250174 5.112568 4.119644 3.663046 1.769776 0.000000 5.963634 9.861869 3.374224 4.099977 7.225046 6.662375 7.406058 8.352299 4.208156 2.140128 5.588309 2.827444 4.513603 1.091559 5.291548 4.662134 6.037025 5.510717 6.134126 7.309089 8.340685 7.464473 8.780552 6.690594 9.359885 7.428698 8.746112 2.470497 5.726950 5.943022 3.155817 2.759303 1.764282 1.758966 0.000000 4.883312 8.087409 2.408244 3.934127 4.530069 4.257289 4.350888 6.251708 2.665802 3.403707 3.303277 4.133026 2.140703 3.421685 3.357039 1.081344 3.828446 2.116155 3.354441 5.496372 5.597267 4.930118 5.943894 4.861268 6.760800 5.821174 6.694499 4.224685 4.074012 2.871293 5.185356 4.205963 3.014726 3.400125 4.492375 0.000000 2.752156 8.210099 5.754601 5.008754 2.542667 5.070152 4.525610 5.493282 4.745952 6.124784 5.462798 5.426251 3.405696 6.239184 2.148253 3.829361 1.082094 3.380671 2.138491 5.605941 4.802345 3.810857 4.826223 4.429124 6.099916 5.791554 6.497842 7.175720 6.450473 5.729881 6.258892 4.757967 5.362904 6.955273 6.811085 4.910520 0.000000 5.579833 5.908856 4.712544 5.754062 2.714142 5.767902 5.335934 7.371195 4.638248 5.449854 5.266344 5.895131 3.407044 5.045914 3.852077 2.134872 3.392363 1.081899 2.161568 6.978366 6.414256 2.712372 3.572830 2.849844 4.351274 3.768740 4.419529 6.400338 6.219267 4.798854 6.978697 5.562728 4.218339 5.058460 5.954273 2.422183 4.287712 0.000000 3.877168 13.388500 4.601561 3.136737 8.049794 2.125748 3.211712 2.139136 3.557003 5.192707 2.825573 4.458396 4.492298 6.589939 4.645852 5.683367 5.902823 6.752368 6.842450 1.078655 3.132215 9.209233 10.231129 9.573123 11.467421 10.879377 11.750858 5.413294 2.614465 3.756091 4.619411 5.101009 6.720287 7.211042 7.165379 5.972426 6.324513 7.671531 0.000000 4.113405 11.859939 6.464539 5.543580 6.215510 3.102318 2.087934 2.140288 5.177086 7.451831 4.435486 6.842802 4.867127 8.383534 4.384285 5.587048 4.770531 5.891736 5.520601 3.115717 1.079105 7.497786 8.080170 8.412590 9.433303 9.715785 10.164917 8.128941 5.132962 4.626112 7.487077 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5.616777 11.436425 10.231122 3.378931 2.139369 3.863832 1.081490 3.392831 2.150206 11.446822 11.280061 9.772191 11.710329 10.042707 8.759670 9.761269 10.414088 7.646583 6.941307 5.226410 12.293184 10.009007 2.463177 4.946126 0.000000 8.354535 2.852275 7.869820 8.757203 4.546363 9.692702 9.365984 11.124244 8.053271 7.899577 9.136928 8.281566 6.830249 6.765571 6.889879 5.867315 6.053896 4.872527 4.980270 10.743194 10.283539 3.377521 3.859026 2.137689 3.392217 1.081522 2.150081 8.811913 9.997371 8.879455 9.180082 7.545548 5.814311 6.746645 7.126429 6.122464 6.454512 4.351230 11.304918 10.481367 4.941411 2.447347 4.289882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320974 0.0783186 0.0694714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.403876 6.468572 1.450760 2.457465 3.602480 1.537452 3.529870 0.000000 3.802643 10.786261 2.339880 1.434038 6.696122 4.378674 5.333070 5.853493 2.259371 1.534602 3.574574 0.000000 2.788533 8.999202 2.429187 2.465571 4.194316 3.062453 3.274873 4.759001 1.540283 3.232567 2.571164 3.017715 0.000000 5.748311 9.462342 2.448691 3.623248 6.749421 5.950253 6.702090 7.838987 3.450472 1.515301 4.748554 2.568402 3.810618 0.000000 1.765364 9.009746 3.731244 3.019833 3.636603 3.394714 3.322296 4.488948 2.619486 4.294547 3.465932 3.631867 1.400824 4.828924 0.000000 4.051389 7.888179 2.748215 3.663127 3.679908 4.046014 4.024915 5.867541 2.515526 3.657437 3.361978 3.918618 1.401200 3.782203 2.384433 0.000000 2.673732 7.983386 4.829411 4.378325 2.353589 4.537781 4.121267 5.422835 3.890227 5.379063 4.683868 4.807247 2.440393 5.615722 1.392630 2.763091 0.000000 4.544716 6.689262 4.112607 4.854475 2.437923 5.044427 4.705960 6.616703 3.823322 4.887344 4.603338 5.038919 2.449076 4.746792 2.783109 1.387691 2.414739 0.000000 3.984746 6.749432 4.975027 5.130680 1.380419 5.243859 4.743452 6.416542 4.353376 5.619492 5.144480 5.397775 2.816240 5.574161 2.404128 2.391673 1.389066 1.392693 0.000000 3.458131 12.841582 4.612959 3.348596 7.386467 1.345968 2.210937 1.324217 3.407597 5.398969 2.519901 4.777741 4.068547 6.744384 4.120083 5.224855 5.288342 6.193350 6.212629 0.000000 3.623529 12.123700 5.621579 4.704415 6.462813 2.094292 1.321076 1.362173 4.334622 6.636696 3.492138 6.078092 4.294246 7.751447 3.999540 5.186113 4.709971 5.756392 5.542289 2.101729 0.000000 6.234638 4.524385 6.916160 7.370782 1.387676 7.577190 6.968394 8.717168 6.571062 7.439618 7.396747 7.392530 5.074237 6.984161 4.755505 4.270398 3.575921 2.909411 2.392681 8.584223 7.740543 0.000000 7.375029 4.026561 7.998235 8.575161 2.374107 8.462557 7.703050 9.542160 7.672318 8.638931 8.337645 8.676915 6.191955 8.179018 5.907318 5.290618 4.705203 3.904317 3.512789 9.507872 8.447487 1.390457 0.000000 6.556672 4.025733 6.798609 7.348116 2.425752 8.072671 7.673708 9.365950 6.656163 7.081136 7.700182 7.098844 5.253058 6.381592 5.074897 4.418802 4.066834 3.222519 2.976475 9.073450 8.518267 1.393679 2.423763 0.000000 8.620435 2.731896 8.869902 9.626784 3.654181 9.687595 8.983005 10.872513 8.711545 9.428753 9.441457 9.587317 7.276814 8.780134 7.107321 6.256075 5.949482 4.899307 4.709031 10.774718 9.785329 2.406562 1.393368 2.798544 0.000000 7.927767 2.731345 7.796650 8.545058 3.685866 9.343086 8.952902 10.713991 7.823941 8.016929 8.876411 8.179153 6.489777 7.126211 6.427124 5.530401 5.454959 4.368036 4.319090 10.388100 9.842543 2.405899 2.795956 1.391606 2.428301 0.000000 8.844187 1.767196 8.762769 9.595800 4.143026 10.065477 9.526077 11.386695 8.760745 9.133999 9.665724 9.349474 7.386851 8.294151 7.310625 6.340358 6.242479 5.071840 5.013391 11.155130 10.398239 2.757199 2.399894 2.401281 1.390728 1.392246 0.000000 5.708545 11.415118 2.054320 2.850218 7.999403 5.126237 6.208653 6.935351 3.023735 1.093369 3.880718 2.173732 4.174649 2.159500 5.252073 4.617402 6.405686 5.896022 6.673250 5.677293 7.143668 8.504278 9.679190 8.139792 10.449832 9.033593 10.141172 0.000000 4.575837 12.135907 2.563193 2.567434 7.515192 2.072072 3.288852 3.937036 2.134864 3.520066 1.089535 3.654268 3.484794 4.891762 4.395650 4.272136 5.680001 5.580409 6.172283 2.689985 4.131800 8.411057 9.375314 8.633027 10.445070 9.776785 10.609673 3.555294 0.000000 4.605632 10.823020 2.567770 3.328283 6.325627 2.069047 2.587158 4.210817 2.150608 3.961245 1.088890 4.318914 2.814867 4.970105 3.854002 3.152498 4.871288 4.325479 5.059750 3.310614 3.805654 7.154270 7.968529 7.523676 9.023848 8.626073 9.303253 4.327789 1.777947 0.000000 4.357053 11.714010 3.226569 2.052367 7.670085 5.003858 6.071434 6.249106 3.180616 2.209197 4.294662 1.088865 4.052697 3.191528 4.526660 5.006218 5.711045 6.110974 6.399865 5.153522 6.678513 8.378246 9.687615 8.033104 10.588947 9.092568 10.305721 2.395282 4.155753 5.135701 0.000000 3.511971 10.014149 2.917240 2.085397 5.989905 4.834498 5.578279 6.203113 2.703200 2.189250 4.173280 1.096396 2.873221 2.642026 3.216765 3.696884 4.190296 4.586261 4.778896 5.283625 6.299832 6.643214 7.977452 6.269997 8.862810 7.356549 8.573760 3.046309 4.477007 4.841736 1.787272 0.000000 5.322829 8.483996 2.719377 3.745077 5.755620 5.910586 6.472006 7.748640 3.430247 2.159783 4.839491 2.803134 3.326192 1.092892 4.212317 3.134933 4.795476 3.887416 4.649932 6.777901 7.522297 5.939592 7.159599 5.302938 7.758259 6.077545 7.267163 3.069369 5.211383 5.007692 3.606434 2.479089 0.000000 6.600604 9.425048 2.717527 4.389687 7.176933 6.387950 7.107069 8.408629 3.975128 2.157980 5.066449 3.506769 4.372416 1.092739 5.538185 4.070640 6.269572 5.014285 6.038992 7.286366 8.247452 7.285693 8.373187 6.679775 8.875351 7.289135 8.369704 2.490145 5.157826 5.085646 4.114567 3.694601 1.777910 0.000000 6.267733 9.925133 3.391267 4.152068 7.464009 6.766333 7.586203 8.535112 4.287933 2.147758 5.619573 2.852894 4.678731 1.094744 5.538139 4.763445 6.306014 5.642549 6.345914 7.427034 8.558381 7.655866 8.895894 6.919485 9.437777 7.594329 8.837551 2.502762 5.666152 5.950574 3.143510 2.848826 1.777353 1.771353 0.000000 4.921791 8.106714 2.357020 3.918599 4.562211 4.348876 4.481280 6.371896 2.657372 3.385744 3.365825 4.062265 2.137900 3.423949 3.364849 1.081814 3.844898 2.132025 3.369434 5.589602 5.739112 4.949415 5.865194 4.981788 6.686560 5.917820 6.692157 4.217441 4.118620 2.953546 5.127738 4.039553 2.971521 3.439426 4.491118 0.000000 2.780855 8.266474 5.805333 5.064569 2.553638 5.145700 4.637937 5.630121 4.774135 6.263694 5.507122 5.510360 3.421116 6.516603 2.157949 3.845229 1.082171 3.390876 2.140738 5.699544 4.957001 3.839809 4.890602 4.410847 6.162473 5.787290 6.521258 7.278368 6.480063 5.774244 6.309384 4.825436 5.685077 7.237847 7.116058 4.927024 0.000000 5.626752 5.906713 4.711554 5.772991 2.710256 5.911672 5.527939 7.553583 4.665063 5.490888 5.370955 5.856967 3.424277 5.138132 3.865419 2.150029 3.399019 1.082384 2.157591 7.124407 6.625166 2.685584 3.442309 2.945885 4.237969 3.837247 4.385174 6.456123 6.309211 4.927832 6.933209 5.421082 4.275812 5.210541 6.040280 2.459633 4.288032 0.000000 3.883708 13.494291 4.652021 3.194240 8.153258 2.131691 3.236994 2.154333 3.595624 5.219126 2.842000 4.541862 4.544624 6.660181 4.693676 5.761994 5.966188 6.844769 6.923298 1.078608 3.159979 9.313615 10.313375 9.681033 11.547508 10.980766 11.832854 5.326267 2.623727 3.773839 4.704925 5.192210 6.840810 7.229098 7.231274 6.039460 6.387917 7.783547 0.000000 4.187519 12.176769 6.545934 5.677699 6.469834 3.135250 2.101216 2.155161 5.261420 7.586093 4.480312 7.011955 4.997122 8.620250 4.528581 5.761658 4.960814 6.112203 5.745422 3.143638 1.079322 7.772562 8.347067 8.687699 9.710645 10.001929 10.444907 8.149586 5.173295 4.664261 7.640949 7.133254 8.301435 9.111369 9.443335 6.383846 5.047143 6.928667 4.173604 0.000000 7.417358 4.890372 8.314776 8.809353 2.581284 8.332254 7.429336 9.257267 7.865837 9.085892 8.356049 9.078578 6.390889 8.780220 6.031322 5.568075 4.816531 4.221729 3.735614 9.351547 8.085095 2.143213 1.083263 3.398976 2.158700 3.879082 3.389645 10.111652 9.422474 7.950080 10.100571 8.440146 7.796990 8.981131 9.559722 6.179091 4.921132 3.852307 10.230376 7.862655 0.000000 5.915245 4.882942 6.155073 6.572965 2.674772 7.629963 7.387880 8.945349 6.022535 6.274905 7.205748 6.206750 4.686430 5.559248 4.508355 4.017331 3.658926 3.051518 2.806269 8.566527 8.227430 2.153150 3.402968 1.083191 3.881689 2.151674 3.387452 7.340281 8.083257 7.154898 7.092865 5.321877 4.466991 5.973130 6.016466 4.620131 4.051208 3.049773 9.084008 8.501778 4.288071 0.000000 9.523156 2.872592 9.771083 10.577952 4.524652 10.451176 9.665191 11.589127 9.610635 10.398519 10.244903 10.593351 8.185912 9.766059 8.021380 7.138933 6.850943 5.788277 5.617954 11.552023 10.441298 3.390689 2.153120 3.881261 1.082728 3.408411 2.154127 11.403862 11.258180 9.762280 11.609388 9.897468 8.764183 9.808053 10.450668 7.526076 7.027585 5.077105 12.367892 10.289736 2.494015 4.964410 0.000000 8.391839 2.869779 7.992738 8.783537 4.570874 9.884283 9.619454 11.327809 8.151546 8.036853 9.312340 8.244821 6.919397 6.989902 6.933727 5.989703 6.080230 4.982842 5.035036 10.910563 10.539310 3.390571 3.878677 2.150919 3.407689 1.082745 2.154757 9.015359 10.144865 9.108654 9.093208 7.398792 5.973960 7.132706 7.326689 6.289385 6.438463 4.482495 11.421046 10.775309 4.961818 2.482928 4.300333 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219882 0.0768450 0.0680016 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= 719 719 719 719 719 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 2727.5713420919 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 -0.0527918669 PCM SMD-Coulomb. Total charges None 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 2744.8995992118 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 -0.0548463071 PCM SMD-Coulomb. Total charges None 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 2737.0473766626 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 -0.0536752441 PCM SMD-Coulomb. Total charges None 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 2738.0177855947 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 -0.0537832702 PCM SMD-Coulomb. Total charges None 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 2740.6583380173 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 -0.0539163932 PCM SMD-Coulomb. Total charges None 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 2741.2288938994 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 -0.0539295254 PCM SMD-Coulomb. Total charges None 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 2742.2462653982 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 -0.0540205409 PCM SMD-Coulomb. Total charges None 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 2741.4657837874 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 -0.0539564589 PCM SMD-Coulomb. Total charges None 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 2740.0219379939 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 -0.0538377768 PCM SMD-Coulomb. Total charges None 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 2739.5669736485 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 -0.0537968443 PCM SMD-Coulomb. Total charges None 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 2739.2792924429 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 -0.0537728066 PCM SMD-Coulomb. Total charges None 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 2738.5892932668 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 -0.0537227647 PCM SMD-Coulomb. Total charges None 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 2738.5310609742 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 -0.0537209941 PCM SMD-Coulomb. Total charges None 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 2738.4969376147 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 -0.0537181458 PCM SMD-Coulomb. Total charges None 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 2738.4935088889 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 -0.0537148448 PCM SMD-Coulomb. Total charges None 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 2738.5612061540 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 -0.0537204609 PCM SMD-Coulomb. Total charges None 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 2738.5175738900 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 -0.0537146997 PCM SMD-Coulomb. Total charges None 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 2738.6352115701 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 -0.0537176972 PCM SMD-Coulomb. Total charges None 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 2738.5766640962 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 -0.0537216904 PCM SMD-Coulomb. Total charges None 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 2738.8101563326 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 -0.0537310678 PCM SMD-Coulomb. Total charges None 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 2739.0664645386 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 -0.0537512956 PCM SMD-Coulomb. Total charges None 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 2738.7313595065 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 -0.0537316251 PCM SMD-Coulomb. Total charges None 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 2739.1006234111 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 -0.0537572454 PCM SMD-Coulomb. Total charges None 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 2738.7137633834 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 -0.0537312147 PCM SMD-Coulomb. Total charges None 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 2738.6660492580 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 -0.0537276542 PCM SMD-Coulomb. Total charges None 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 2738.7066166016 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 -0.0537306113 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= 1.48D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.49D-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= 719 719 719 719 719 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37696969989 -2044.62728542579 -0.250315725897 -2044.92951906903 -0.302233643237 -2044.95241350346 -0.022894434433 -2044.96615135282 -0.013737849359 -2044.96662257331 -0.000471220492 -2044.96669825504 -0.000075681732 -2044.96670198309 -0.000003728048 -2044.96670233208 -0.000000348985 -2044.96670239296 -0.000000060886 -2044.96670239712 -0.000000004159 -2044.96670239748 -0.000000000363 -2044.96670239779 -0.000000000306 -2044.96670239747 0.000000000319 -2044.96670239771 -0.000000000240 -2044.96670240 15 2.039025466628e+03 -1.034871763334e+04 3.494937626371e+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. -2.50453968e-01 2.55618351e+00 -2.77689681e-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 0.009079348 0.004767837 -0.012171604 -0.011900963 -0.008510458 0.004505259 -0.002103724 -0.000731752 0.016302049 0.012399658 0.006286549 -0.007937634 -0.002473653 0.008791196 -0.008407295 0.007270454 -0.008751960 0.005767025 -0.017860108 0.002087141 0.006332324 0.005677647 0.009952650 -0.010204044 -0.008058756 0.010440263 0.002481781 0.004102868 -0.011118596 -0.002355914 0.003194291 -0.001707059 0.008040164 0.002465182 -0.011447735 -0.005838141 -0.001114580 -0.000729898 0.000625462 -0.003602342 -0.003591192 0.000362317 -0.004888046 -0.002761290 0.003191347 -0.000890022 -0.001265182 0.005060042 -0.001750197 0.001777703 -0.003975943 -0.002077881 -0.000974697 0.004891716 0.007254093 -0.001329753 0.001369841 0.015469994 -0.006971503 0.000685777 -0.009575812 0.014298431 -0.007256562 -0.005693823 -0.003796194 0.003335972 -0.001379094 0.004513438 -0.000779529 0.003677351 -0.003448914 -0.001532394 -0.004095261 0.003107503 0.000970798 0.001442217 -0.004869706 0.000159507 0.005940398 0.004226134 -0.002409307 0.000337984 0.001380678 0.000522849 0.000232542 -0.001862299 -0.001630112 -0.001325509 -0.001323358 -0.000639842 0.000839838 0.000973159 0.000214255 -0.001354244 0.001491507 0.000501060 -0.000589491 0.001976572 -0.000629904 0.000173085 0.000617267 0.002252125 0.001475190 -0.001687448 -0.001273076 0.001904717 -0.000117344 0.000337369 -0.000826450 -0.000138138 -0.000010833 -0.001305170 -0.000017909 -0.001131228 -0.000338633 -0.000822338 0.000269649 -0.000322136 0.000251011 -0.000194223 0.001385098 0.000841772 -0.000322516 0.001005591 0.001441919 -0.000061725 -0.001209883 -0.000104629 0.000363377 -0.000591768 -0.001143377 0.000219761 0.017860108 0.005237926 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97213120572 -2044.97213462209 -0.000003416364 -2044.97213463406 -0.000000011979 -2044.97213465156 -0.000000017500 -2044.97213465242 -0.000000000860 -2044.97213465280 -0.000000000380 -2044.97213465278 0.000000000020 -2044.97213465264 0.000000000144 -2044.97213465290 -0.000000000254 -2044.97213465 9 2.038189498955e+03 -1.028588372761e+04 3.464073034676e+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) PT185789.100S Wed Jul 7 09:02:55 2021 -3.94557444e-01 2.66711720e+00 -2.35691175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9721347 3.161E-9 3.418E-5 1.2304528,-1.6999255,0.4694727,-24.4700095,8.251798,5.2634998 C01 [X(C19H17Cl2N3O3)] 0.4518354 -2.4235998 1.116579 0.000026802 0.000018040 -0.000029149 -0.000044506 -0.000035141 0.000008999 0.000036004 0.000013022 0.000021711 0.000011147 0.000047422 0.000054697 0.000036919 -0.000075065 0.000011418 0.000130348 -0.000024326 -0.000070728 0.000053434 0.000091584 -0.000036860 -0.000036186 -0.000007962 0.000073420 -0.000028156 -0.000033470 -0.000048602 -0.000009787 -0.000017988 -0.000058368 -0.000027260 -0.000015790 0.000002256 -0.000010136 -0.000044251 0.000033560 0.000090542 0.000012153 0.000028835 0.000011227 0.000004922 0.000005197 -0.000044069 -0.000016963 0.000043119 -0.000042523 0.000016931 -0.000003909 0.000041839 0.000035834 -0.000048673 -0.000004753 -0.000009528 -0.000027026 -0.000095821 0.000033175 0.000030667 -0.000107750 0.000013898 0.000035035 -0.000011849 -0.000059456 -0.000003519 0.000049243 0.000013807 -0.000027926 -0.000026315 0.000009074 0.000012991 0.000036040 0.000068171 -0.000020826 -0.000041930 0.000003640 0.000009273 -0.000067484 -0.000035904 0.000019659 0.000077562 0.000036971 -0.000033294 0.000000617 -0.000012810 0.000001056 -0.000007860 0.000003916 0.000025520 0.000006357 -0.000010500 0.000014304 -0.000008634 -0.000006533 -0.000015065 0.000003006 0.000001136 -0.000000281 0.000000369 -0.000011183 -0.000003815 -0.000005873 -0.000012087 -0.000006003 -0.000006901 -0.000009651 -0.000002528 -0.000008484 -0.000004417 -0.000001307 -0.000003190 0.000001927 0.000011959 0.000013217 0.000002589 0.000011569 0.000010152 -0.000001458 0.000000008 -0.000003319 0.000010293 0.000002994 0.000009408 0.000002867 -0.000004969 -0.000008508 -0.000007660 -0.000004203 0.000005926 0.000002254 -0.000004346 0.000001139 0.000008517 -0.000006855 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-CIBELES2-244 PAULAPLA Optimization difenoconazole_RR CONF44 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 CONF44 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/CONF44/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 1.7654 1.7672 1.4257 1.4564 1.4107 1.434 1.3804 1.3877 1.3602 1.4508 1.346 1.3211 1.3242 1.3622 1.5375 1.5403 1.5346 1.5153 1.0934 1.0895 1.0889 1.0889 1.0964 1.4008 1.4012 1.0929 1.0927 1.0947 1.3926 1.3877 1.0818 1.3891 1.0822 1.3927 1.0824 1.0786 1.0793 1.3905 1.3937 1.3934 1.0833 1.3916 1.0832 1.3907 1.0827 1.3922 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -23.4437 -138.7618 98.825 0.639 -122.5528 116.8949 38.0506 150.6984 -82.0279 -36.9136 -157.6173 82.4001 149.3079 -33.759 133.2642 -50.5013 -178.9497 -0.0779 88.813 -151.2301 -32.5974 -89.8278 30.129 148.7617 0.23 -179.6382 179.0051 -0.8631 -0.0979 -179.828 -0.2687 179.5922 0.2317 179.9567 -179.4779 60.0169 -58.3251 67.9614 -52.5437 -170.8857 -59.2818 -179.7869 61.8711 -153.9672 28.3885 -36.6028 145.7529 88.4671 -89.1772 21.792 138.6502 -96.651 142.4348 -100.7069 23.9919 -91.5672 25.291 149.9898 60.3921 -60.4233 -179.6474 -55.708 -176.5234 64.2525 178.4087 57.5933 -61.6308 0.607 -179.2414 178.2691 -1.5793 178.6416 -1.4612 0.7777 -179.325 -178.7176 1.0805 1.1419 -179.0599 0.4562 -179.7442 -179.4405 0.3592 177.1864 0.1681 -2.6144 -179.6328 -177.7543 -0.9421 2.4466 179.2589 176.4581 -3.5257 0.2088 -179.7751 -176.7244 3.3202 -0.6257 179.4188 0.3171 179.9615 -179.6992 -0.0549 0.5069 179.9703 -179.5377 -0.0743 179.5781 -0.4334 -0.0651 179.9235 -179.9929 0.0185 0.5454 -179.4432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00127 0.00216 0.00270 0.00745 0.00806 0.00997 0.01065 0.01206 0.01509 0.01729 0.01745 0.01750 0.01765 0.01827 0.02042 0.02130 0.02307 0.02350 0.02388 0.02507 0.02683 0.02714 0.02743 0.02918 0.02992 0.03149 0.03509 0.03589 0.03651 0.04199 0.04279 0.04446 0.04579 0.04652 0.04765 0.05226 0.05814 0.06316 0.06898 0.07293 0.08535 0.08611 0.09177 0.10380 0.10548 0.10845 0.10880 0.11207 0.11309 0.11609 0.11630 0.11683 0.11726 0.12247 0.12354 0.12369 0.12478 0.14502 0.14759 0.15167 0.15391 0.15900 0.17101 0.17408 0.17593 0.18107 0.18936 0.19329 0.19597 0.20822 0.21012 0.21118 0.22053 0.23278 0.23364 0.23685 0.23991 0.24253 0.24989 0.25379 0.25765 0.28038 0.28393 0.29281 0.30374 0.30695 0.31101 0.31920 0.32823 0.33143 0.33313 0.33509 0.33733 0.34189 0.34313 0.34477 0.34915 0.35092 0.35883 0.35915 0.36005 0.36120 0.36182 0.36279 0.36415 0.36664 0.36941 0.37282 0.38107 0.39829 0.40393 0.41304 0.41625 0.42809 0.44411 0.44681 0.46279 0.46557 0.46779 0.48020 0.49879 0.50964 0.51626 0.55739 0.56344 Angle between quadratic step and forces= 81.35 degrees. 1 2 3 0.01303381 0.00011033 0.00000001 0.00002902 0.00000020 0.00000020 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 3.33606 3.33952 2.69412 2.75214 2.66590 2.70994 2.60861 2.62233 2.57048 2.74154 2.54351 2.49647 2.50241 2.57413 2.90536 2.91071 2.89998 2.86350 2.06617 2.05892 2.05770 2.05766 2.07189 2.64717 2.64788 2.06527 2.06498 2.06877 2.63169 2.62236 2.04433 2.62495 2.04501 2.63181 2.04541 2.03827 2.03962 2.62758 2.63367 2.63308 2.04707 2.62975 2.04693 2.62809 2.04606 2.63096 2.04609 1.89586 1.83539 2.08782 2.12713 1.91232 2.24354 1.79258 1.79674 1.83641 1.83873 1.91837 1.90544 1.97681 1.97775 1.79620 1.93664 1.85853 2.00240 1.92841 1.93227 1.99645 1.89321 1.88970 1.87603 1.89786 1.90947 1.80273 1.88666 1.92489 1.98334 1.94682 1.91541 2.19638 2.05048 2.03565 1.93316 1.93081 1.91459 1.90013 1.89670 1.88751 2.14756 2.01047 2.12514 2.14397 2.06459 2.07462 2.08738 2.10947 2.08633 2.07130 2.10340 2.10848 2.03132 2.14805 2.10257 1.92269 2.14171 2.21878 2.00044 2.12672 2.15602 2.04944 2.11915 2.11269 2.08823 2.08686 2.10809 2.08548 2.09853 2.09917 2.07841 2.09957 2.10519 2.08067 2.09854 2.10394 2.08233 2.08003 2.12082 -0.40917 -2.42185 1.72482 0.01115 -2.13895 2.04020 0.66411 2.63018 -1.43166 -0.64426 -2.75094 1.43815 2.60591 -0.58921 2.32590 -0.88141 -3.12326 -0.00136 1.55008 -2.63946 -0.56893 -1.56779 0.52585 2.59638 0.00401 -3.13528 3.12423 -0.01506 -0.00171 -3.13859 -0.00469 3.13448 0.00404 3.14084 -3.13248 1.04749 -1.01796 1.18615 -0.91706 -2.98252 -1.03466 -3.13787 1.07985 -2.68724 0.49547 -0.63884 2.54387 1.54404 -1.55644 0.38034 2.41990 -1.68688 2.48596 -1.75767 0.41874 -1.59815 0.44141 2.61782 1.05404 -1.05459 -3.13544 -0.97229 -3.08092 1.12142 3.11382 1.00519 -1.07566 0.01059 -3.12835 3.11138 -0.02756 3.11788 -0.02550 0.01357 -3.12981 -3.11921 0.01886 0.01993 -3.12519 0.00796 -3.13713 -3.13183 0.00627 3.09249 0.00293 -0.04563 -3.13518 -3.10240 -0.01644 0.04270 3.12866 3.07977 -0.06154 0.00364 -3.13767 -3.08442 0.05795 -0.01092 3.13145 0.00553 3.14092 -3.13634 -0.00096 0.00885 3.14107 -3.13352 -0.00130 3.13423 -0.00756 -0.00114 3.14026 -3.14147 0.00032 0.00952 -3.13187 0.00004 0.00006 0.00003 0.00004 -0.00003 0.00005 -0.00004 -0.00002 0.00004 0.00005 -0.00009 -0.00008 -0.00001 -0.00006 0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00004 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00005 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00004 -0.00002 0.00002 -0.00000 0.00006 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00008 -0.00003 -0.00004 0.00008 0.00004 0.00002 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00041 0.00031 0.00005 0.00024 -0.00016 0.00019 -0.00055 0.00014 0.00021 0.00024 -0.00019 -0.00017 -0.00004 -0.00009 -0.00003 -0.00016 0.00005 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00013 -0.00010 -0.00001 -0.00000 0.00003 -0.00021 0.00013 0.00004 0.00040 -0.00003 0.00001 -0.00005 0.00003 0.00003 -0.00002 -0.00017 0.00012 -0.00000 0.00011 0.00003 0.00000 -0.00002 -0.00003 -0.00003 -0.00035 -0.00033 0.00061 -0.00035 -0.00017 0.00053 0.00010 0.00003 -0.00033 0.00029 0.00038 0.00011 0.00029 -0.00071 0.00003 0.00028 -0.00021 -0.00001 0.00007 -0.00015 -0.00022 0.00018 -0.00011 0.00053 -0.00020 -0.00017 -0.00001 0.00006 -0.00007 0.00014 0.00001 -0.00012 0.00019 0.00013 -0.00036 0.00013 0.00007 -0.00001 -0.00000 -0.00011 -0.00008 0.00002 -0.00021 0.00020 0.00033 -0.00007 -0.00025 0.00016 0.00007 -0.00023 0.00002 -0.00049 0.00047 -0.00082 0.00120 -0.00033 0.00010 0.00005 -0.00015 -0.00006 0.00005 0.00001 0.00065 -0.00080 0.00014 -0.00004 -0.00007 0.00011 0.00000 -0.00014 0.00014 -0.00015 -0.00000 0.00015 -0.00015 0.00007 0.00008 -0.00001 -0.00020 0.00021 -0.00291 -0.00301 -0.00255 0.00255 0.00240 0.00256 0.00197 0.00219 0.00156 -0.00034 -0.00053 -0.00037 0.01528 0.01621 -0.01338 -0.01366 -0.00003 0.00020 -0.00164 -0.00098 -0.00115 -0.00189 -0.00124 -0.00141 -0.00000 -0.00011 0.00023 0.00011 -0.00034 -0.00001 -0.00019 -0.00007 0.00034 0.00001 0.00334 0.00289 0.00291 0.00353 0.00308 0.00310 0.00360 0.00314 0.00316 0.00066 0.00204 0.00068 0.00206 0.00049 0.00187 -0.00135 -0.00122 -0.00127 -0.00100 -0.00087 -0.00092 -0.00115 -0.00102 -0.00107 0.00040 0.00027 0.00033 0.00018 0.00005 0.00011 0.00022 0.00009 0.00015 0.00145 0.00160 0.00009 0.00023 -0.00130 -0.00125 -0.00006 -0.00001 -0.00001 -0.00013 -0.00015 -0.00027 -0.00021 0.00019 -0.00026 0.00014 0.00082 -0.00012 0.00095 -0.00000 -0.00065 0.00030 -0.00105 -0.00010 -0.00053 -0.00033 -0.00022 -0.00001 0.00037 0.00053 0.00010 0.00025 0.00013 0.00023 -0.00008 0.00002 0.00010 0.00008 -0.00005 -0.00008 0.00023 0.00007 0.00013 -0.00003 -0.00034 -0.00019 -0.00032 -0.00016 0.00041 0.00031 0.00005 0.00024 -0.00016 0.00019 -0.00055 0.00014 0.00021 0.00024 -0.00019 -0.00017 -0.00004 -0.00009 -0.00003 -0.00016 0.00005 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00013 -0.00010 -0.00001 -0.00000 0.00003 -0.00021 0.00013 0.00004 0.00040 -0.00003 0.00001 -0.00005 0.00003 0.00003 -0.00002 -0.00017 0.00012 -0.00000 0.00011 0.00003 0.00000 -0.00002 -0.00003 -0.00003 -0.00035 -0.00033 0.00061 -0.00035 -0.00017 0.00053 0.00010 0.00003 -0.00033 0.00029 0.00038 0.00011 0.00029 -0.00071 0.00003 0.00028 -0.00021 -0.00001 0.00007 -0.00015 -0.00022 0.00018 -0.00011 0.00053 -0.00020 -0.00017 -0.00001 0.00006 -0.00007 0.00014 0.00001 -0.00012 0.00019 0.00013 -0.00036 0.00013 0.00007 -0.00001 -0.00000 -0.00011 -0.00008 0.00002 -0.00021 0.00020 0.00033 -0.00007 -0.00025 0.00016 0.00007 -0.00023 0.00002 -0.00049 0.00047 -0.00082 0.00120 -0.00033 0.00010 0.00005 -0.00015 -0.00006 0.00005 0.00001 0.00065 -0.00080 0.00014 -0.00004 -0.00007 0.00011 0.00000 -0.00014 0.00014 -0.00015 -0.00000 0.00015 -0.00015 0.00007 0.00008 -0.00001 -0.00020 0.00021 -0.00291 -0.00301 -0.00255 0.00255 0.00240 0.00256 0.00197 0.00219 0.00156 -0.00034 -0.00053 -0.00037 0.01528 0.01621 -0.01338 -0.01366 -0.00003 0.00020 -0.00164 -0.00098 -0.00115 -0.00189 -0.00124 -0.00141 -0.00000 -0.00011 0.00023 0.00011 -0.00034 -0.00001 -0.00019 -0.00007 0.00034 0.00001 0.00334 0.00289 0.00291 0.00353 0.00308 0.00310 0.00360 0.00314 0.00316 0.00066 0.00204 0.00068 0.00206 0.00048 0.00187 -0.00135 -0.00122 -0.00127 -0.00100 -0.00087 -0.00092 -0.00115 -0.00102 -0.00107 0.00040 0.00027 0.00033 0.00018 0.00005 0.00011 0.00022 0.00009 0.00015 0.00145 0.00160 0.00009 0.00023 -0.00130 -0.00125 -0.00006 -0.00001 -0.00001 -0.00013 -0.00015 -0.00027 -0.00021 0.00019 -0.00026 0.00014 0.00082 -0.00012 0.00095 -0.00000 -0.00065 0.00030 -0.00105 -0.00010 -0.00053 -0.00033 -0.00022 -0.00001 0.00037 0.00053 0.00010 0.00025 0.00013 0.00023 -0.00008 0.00002 0.00010 0.00008 -0.00005 -0.00008 0.00023 0.00007 0.00013 -0.00003 -0.00034 -0.00019 -0.00032 -0.00016 3.33647 3.33982 2.69417 2.75238 2.66574 2.71013 2.60807 2.62246 2.57069 2.74177 2.54332 2.49630 2.50236 2.57404 2.90534 2.91056 2.90003 2.86355 2.06615 2.05892 2.05771 2.05765 2.07188 2.64731 2.64779 2.06525 2.06498 2.06879 2.63148 2.62249 2.04437 2.62536 2.04498 2.63182 2.04536 2.03830 2.03966 2.62756 2.63350 2.63321 2.04707 2.62986 2.04696 2.62810 2.04604 2.63094 2.04606 1.89551 1.83505 2.08843 2.12678 1.91214 2.24407 1.79268 1.79677 1.83608 1.83901 1.91875 1.90554 1.97710 1.97704 1.79623 1.93692 1.85832 2.00239 1.92848 1.93212 1.99623 1.89339 1.88959 1.87656 1.89767 1.90930 1.80271 1.88672 1.92482 1.98348 1.94683 1.91529 2.19657 2.05060 2.03529 1.93329 1.93088 1.91457 1.90013 1.89659 1.88743 2.14758 2.01026 2.12534 2.14429 2.06452 2.07437 2.08754 2.10953 2.08610 2.07132 2.10291 2.10895 2.03049 2.14925 2.10224 1.92279 2.14176 2.21863 2.00038 2.12676 2.15603 2.05009 2.11834 2.11282 2.08819 2.08680 2.10820 2.08549 2.09838 2.09932 2.07826 2.09957 2.10534 2.08052 2.09861 2.10402 2.08232 2.07983 2.12103 -0.41208 -2.42486 1.72227 0.01370 -2.13655 2.04276 0.66608 2.63237 -1.43010 -0.64460 -2.75147 1.43778 2.62120 -0.57300 2.31252 -0.89507 -3.12329 -0.00116 1.54844 -2.64045 -0.57009 -1.56968 0.52461 2.59497 0.00401 -3.13539 3.12446 -0.01495 -0.00204 -3.13860 -0.00488 3.13440 0.00438 3.14084 -3.12914 1.05038 -1.01506 1.18969 -0.91398 -2.97942 -1.03106 -3.13473 1.08302 -2.68658 0.49751 -0.63816 2.54593 1.54453 -1.55457 0.37899 2.41868 -1.68814 2.48496 -1.75854 0.41782 -1.59930 0.44039 2.61675 1.05444 -1.05431 -3.13510 -0.97211 -3.08086 1.12153 3.11404 1.00528 -1.07551 0.01204 -3.12675 3.11147 -0.02733 3.11659 -0.02675 0.01352 -3.12982 -3.11922 0.01872 0.01978 -3.12546 0.00775 -3.13693 -3.13208 0.00641 3.09331 0.00281 -0.04468 -3.13519 -3.10305 -0.01614 0.04165 3.12855 3.07924 -0.06186 0.00343 -3.13768 -3.08405 0.05847 -0.01082 3.13170 0.00566 3.14115 -3.13642 -0.00093 0.00895 3.14115 -3.13358 -0.00137 3.13446 -0.00749 -0.00101 3.14023 3.14137 0.00014 0.00920 -3.13204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000020 0.053161 0.013078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.568127e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2738.7066166016 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 -0.0537306113 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.555452 0.000000 4.594382 10.161600 0.000000 2.968991 11.144975 2.253576 0.000000 5.014333 5.910040 6.327387 6.474768 0.000000 3.350308 11.721350 3.686278 2.993187 6.461364 0.000000 3.489066 11.213277 4.513591 4.022682 5.793428 1.360238 0.000000 3.657941 13.115353 5.743037 4.440928 7.429189 2.189487 2.258301 0.000000 3.273654 10.305325 1.425666 1.410736 5.732265 2.512064 3.330152 4.447256 0.000000 4.923483 10.456707 1.456370 2.328764 6.932910 4.724348 5.662189 6.569227 2.340889 0.000000 3.874774 11.232270 2.357294 2.403876 6.468572 1.450760 2.457465 3.602480 1.537452 3.529870 0.000000 3.802643 10.786261 2.339880 1.434038 6.696122 4.378674 5.333070 5.853493 2.259371 1.534602 3.574574 0.000000 2.788533 8.999202 2.429187 2.465571 4.194316 3.062453 3.274873 4.759001 1.540283 3.232567 2.571164 3.017715 0.000000 5.748311 9.462342 2.448691 3.623248 6.749421 5.950253 6.702090 7.838987 3.450472 1.515301 4.748554 2.568402 3.810618 0.000000 1.765364 9.009746 3.731244 3.019833 3.636603 3.394714 3.322296 4.488948 2.619486 4.294547 3.465932 3.631867 1.400824 4.828924 0.000000 4.051389 7.888179 2.748215 3.663127 3.679908 4.046014 4.024915 5.867541 2.515526 3.657437 3.361978 3.918618 1.401200 3.782203 2.384433 0.000000 2.673732 7.983386 4.829411 4.378325 2.353589 4.537781 4.121267 5.422835 3.890227 5.379063 4.683868 4.807247 2.440393 5.615722 1.392630 2.763091 0.000000 4.544716 6.689262 4.112607 4.854475 2.437923 5.044427 4.705960 6.616703 3.823322 4.887344 4.603338 5.038919 2.449076 4.746792 2.783109 1.387691 2.414739 0.000000 3.984746 6.749432 4.975027 5.130680 1.380419 5.243859 4.743452 6.416542 4.353376 5.619492 5.144480 5.397775 2.816240 5.574161 2.404128 2.391673 1.389066 1.392693 0.000000 3.458131 12.841582 4.612959 3.348596 7.386467 1.345968 2.210937 1.324217 3.407597 5.398969 2.519901 4.777741 4.068547 6.744384 4.120083 5.224855 5.288342 6.193350 6.212629 0.000000 3.623529 12.123700 5.621579 4.704415 6.462813 2.094292 1.321076 1.362173 4.334622 6.636696 3.492138 6.078092 4.294246 7.751447 3.999540 5.186113 4.709971 5.756392 5.542289 2.101729 0.000000 6.234638 4.524385 6.916160 7.370782 1.387676 7.577190 6.968394 8.717168 6.571062 7.439618 7.396747 7.392530 5.074237 6.984161 4.755505 4.270398 3.575921 2.909411 2.392681 8.584223 7.740543 0.000000 7.375029 4.026561 7.998235 8.575161 2.374107 8.462557 7.703050 9.542160 7.672318 8.638931 8.337645 8.676915 6.191955 8.179018 5.907318 5.290618 4.705203 3.904317 3.512789 9.507872 8.447487 1.390457 0.000000 6.556672 4.025733 6.798609 7.348116 2.425752 8.072671 7.673708 9.365950 6.656163 7.081136 7.700182 7.098844 5.253058 6.381592 5.074897 4.418802 4.066834 3.222519 2.976475 9.073450 8.518267 1.393679 2.423763 0.000000 8.620435 2.731896 8.869902 9.626784 3.654181 9.687595 8.983005 10.872513 8.711545 9.428753 9.441457 9.587317 7.276814 8.780134 7.107321 6.256075 5.949482 4.899307 4.709031 10.774718 9.785329 2.406562 1.393368 2.798544 0.000000 7.927767 2.731345 7.796650 8.545058 3.685866 9.343086 8.952902 10.713991 7.823941 8.016929 8.876411 8.179153 6.489777 7.126211 6.427124 5.530401 5.454959 4.368036 4.319090 10.388100 9.842543 2.405899 2.795956 1.391606 2.428301 0.000000 8.844187 1.767196 8.762769 9.595800 4.143026 10.065477 9.526077 11.386695 8.760745 9.133999 9.665724 9.349474 7.386851 8.294151 7.310625 6.340358 6.242479 5.071840 5.013391 11.155130 10.398239 2.757199 2.399894 2.401281 1.390728 1.392246 0.000000 5.708545 11.415118 2.054320 2.850218 7.999403 5.126237 6.208653 6.935351 3.023735 1.093369 3.880718 2.173732 4.174649 2.159500 5.252073 4.617402 6.405686 5.896022 6.673250 5.677293 7.143668 8.504278 9.679190 8.139792 10.449832 9.033593 10.141172 0.000000 4.575837 12.135907 2.563193 2.567434 7.515192 2.072072 3.288852 3.937036 2.134864 3.520066 1.089535 3.654268 3.484794 4.891762 4.395650 4.272136 5.680001 5.580409 6.172283 2.689985 4.131800 8.411057 9.375314 8.633027 10.445070 9.776785 10.609673 3.555294 0.000000 4.605632 10.823020 2.567770 3.328283 6.325627 2.069047 2.587158 4.210817 2.150608 3.961245 1.088890 4.318914 2.814867 4.970105 3.854002 3.152498 4.871288 4.325479 5.059750 3.310614 3.805654 7.154270 7.968529 7.523676 9.023848 8.626073 9.303253 4.327789 1.777947 0.000000 4.357053 11.714010 3.226569 2.052367 7.670085 5.003858 6.071434 6.249106 3.180616 2.209197 4.294662 1.088865 4.052697 3.191528 4.526660 5.006218 5.711045 6.110974 6.399865 5.153522 6.678513 8.378246 9.687615 8.033104 10.588947 9.092568 10.305721 2.395282 4.155753 5.135701 0.000000 3.511971 10.014149 2.917240 2.085397 5.989905 4.834498 5.578279 6.203113 2.703200 2.189250 4.173280 1.096396 2.873221 2.642026 3.216765 3.696884 4.190296 4.586261 4.778896 5.283625 6.299832 6.643214 7.977452 6.269997 8.862810 7.356549 8.573760 3.046309 4.477007 4.841736 1.787272 0.000000 5.322829 8.483996 2.719377 3.745077 5.755620 5.910586 6.472006 7.748640 3.430247 2.159783 4.839491 2.803134 3.326192 1.092892 4.212317 3.134933 4.795476 3.887416 4.649932 6.777901 7.522297 5.939592 7.159599 5.302938 7.758259 6.077545 7.267163 3.069369 5.211383 5.007692 3.606434 2.479089 0.000000 6.600604 9.425048 2.717527 4.389687 7.176933 6.387950 7.107069 8.408629 3.975128 2.157980 5.066449 3.506769 4.372416 1.092739 5.538185 4.070640 6.269572 5.014285 6.038992 7.286366 8.247452 7.285693 8.373187 6.679775 8.875351 7.289135 8.369704 2.490145 5.157826 5.085646 4.114567 3.694601 1.777910 0.000000 6.267733 9.925133 3.391267 4.152068 7.464009 6.766333 7.586203 8.535112 4.287933 2.147758 5.619573 2.852894 4.678731 1.094744 5.538139 4.763445 6.306014 5.642549 6.345914 7.427034 8.558381 7.655866 8.895894 6.919485 9.437777 7.594329 8.837551 2.502762 5.666152 5.950574 3.143510 2.848826 1.777353 1.771353 0.000000 4.921791 8.106714 2.357020 3.918599 4.562211 4.348876 4.481280 6.371896 2.657372 3.385744 3.365825 4.062265 2.137900 3.423949 3.364849 1.081814 3.844898 2.132025 3.369434 5.589602 5.739112 4.949415 5.865194 4.981788 6.686560 5.917820 6.692157 4.217441 4.118620 2.953546 5.127738 4.039553 2.971521 3.439426 4.491118 0.000000 2.780855 8.266474 5.805333 5.064569 2.553638 5.145700 4.637937 5.630121 4.774135 6.263694 5.507122 5.510360 3.421116 6.516603 2.157949 3.845229 1.082171 3.390876 2.140738 5.699544 4.957001 3.839809 4.890602 4.410847 6.162473 5.787290 6.521258 7.278368 6.480063 5.774244 6.309384 4.825436 5.685077 7.237847 7.116058 4.927024 0.000000 5.626752 5.906713 4.711554 5.772991 2.710256 5.911672 5.527939 7.553583 4.665063 5.490888 5.370955 5.856967 3.424277 5.138132 3.865419 2.150029 3.399019 1.082384 2.157591 7.124407 6.625166 2.685584 3.442309 2.945885 4.237969 3.837247 4.385174 6.456123 6.309211 4.927832 6.933209 5.421082 4.275812 5.210541 6.040280 2.459633 4.288032 0.000000 3.883708 13.494291 4.652021 3.194240 8.153258 2.131691 3.236994 2.154333 3.595624 5.219126 2.842000 4.541862 4.544624 6.660181 4.693676 5.761994 5.966188 6.844769 6.923298 1.078608 3.159979 9.313615 10.313375 9.681033 11.547508 10.980766 11.832854 5.326267 2.623727 3.773839 4.704925 5.192210 6.840810 7.229098 7.231274 6.039460 6.387917 7.783547 0.000000 4.187519 12.176769 6.545934 5.677699 6.469834 3.135250 2.101216 2.155161 5.261420 7.586093 4.480312 7.011955 4.997122 8.620250 4.528581 5.761658 4.960814 6.112203 5.745422 3.143638 1.079322 7.772562 8.347067 8.687699 9.710645 10.001929 10.444907 8.149586 5.173295 4.664261 7.640949 7.133254 8.301435 9.111369 9.443335 6.383846 5.047143 6.928667 4.173604 0.000000 7.417358 4.890372 8.314776 8.809353 2.581284 8.332254 7.429336 9.257267 7.865837 9.085892 8.356049 9.078578 6.390889 8.780220 6.031322 5.568075 4.816531 4.221729 3.735614 9.351547 8.085095 2.143213 1.083263 3.398976 2.158700 3.879082 3.389645 10.111652 9.422474 7.950080 10.100571 8.440146 7.796990 8.981131 9.559722 6.179091 4.921132 3.852307 10.230376 7.862655 0.000000 5.915245 4.882942 6.155073 6.572965 2.674772 7.629963 7.387880 8.945349 6.022535 6.274905 7.205748 6.206750 4.686430 5.559248 4.508355 4.017331 3.658926 3.051518 2.806269 8.566527 8.227430 2.153150 3.402968 1.083191 3.881689 2.151674 3.387452 7.340281 8.083257 7.154898 7.092865 5.321877 4.466991 5.973130 6.016466 4.620131 4.051208 3.049773 9.084008 8.501778 4.288071 0.000000 9.523156 2.872592 9.771083 10.577952 4.524652 10.451176 9.665191 11.589127 9.610635 10.398519 10.244903 10.593351 8.185912 9.766059 8.021380 7.138933 6.850943 5.788277 5.617954 11.552023 10.441298 3.390689 2.153120 3.881261 1.082728 3.408411 2.154127 11.403862 11.258180 9.762280 11.609388 9.897468 8.764183 9.808053 10.450668 7.526076 7.027585 5.077105 12.367892 10.289736 2.494015 4.964410 0.000000 8.391839 2.869779 7.992738 8.783537 4.570874 9.884283 9.619454 11.327809 8.151546 8.036853 9.312340 8.244821 6.919397 6.989902 6.933727 5.989703 6.080230 4.982842 5.035036 10.910563 10.539310 3.390571 3.878677 2.150919 3.407689 1.082745 2.154757 9.015359 10.144865 9.108654 9.093208 7.398792 5.973960 7.132706 7.326689 6.289385 6.438463 4.482495 11.421046 10.775309 4.961818 2.482928 4.300333 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219882 0.0768450 0.0680016 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= 1.48D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.49D-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= 719 719 719 719 719 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97213465265 -2044.97213465 1 2.038189499320e+03 -1.028588373075e+04 3.464073037454e+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. 13659 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= 740000000 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= 3.47D+02 8.36D+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= 5.80D+01 1.33D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 5.46D-01 5.27D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.75D-03 2.89D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 8.35D-06 2.43D-04. 125 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.80D-08 1.04D-05. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.79D-11 3.20D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.55D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 848 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.707 -6.764 360.463 44.331 -10.479 287.810 484.363 -5.573 409.921 59.455 -17.708 343.478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86834.400S Wed Jul 7 10:33:42 2021 -3.94557409e-01 2.66711751e+00 -2.35691468e-01 4.55706974e+02 -6.76431605e+00 3.60463328e+02 4.43306701e+01 -1.04788007e+01 2.87809918e+02 -9.6716 -3.9625 -0.0033 -0.0028 -0.0024 3.9089 9.2616 19.3888 26.5314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 7-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 CONF44 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 2738.7066166016 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 -0.0537306113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.555452 0.000000 4.594382 10.161600 0.000000 2.968991 11.144975 2.253576 0.000000 5.014333 5.910040 6.327387 6.474768 0.000000 3.350308 11.721350 3.686278 2.993187 6.461364 0.000000 3.489066 11.213277 4.513591 4.022682 5.793428 1.360238 0.000000 3.657941 13.115353 5.743037 4.440928 7.429189 2.189487 2.258301 0.000000 3.273654 10.305325 1.425666 1.410736 5.732265 2.512064 3.330152 4.447256 0.000000 4.923483 10.456707 1.456370 2.328764 6.932910 4.724348 5.662189 6.569227 2.340889 0.000000 3.874774 11.232270 2.357294 2.403876 6.468572 1.450760 2.457465 3.602480 1.537452 3.529870 0.000000 3.802643 10.786261 2.339880 1.434038 6.696122 4.378674 5.333070 5.853493 2.259371 1.534602 3.574574 0.000000 2.788533 8.999202 2.429187 2.465571 4.194316 3.062453 3.274873 4.759001 1.540283 3.232567 2.571164 3.017715 0.000000 5.748311 9.462342 2.448691 3.623248 6.749421 5.950253 6.702090 7.838987 3.450472 1.515301 4.748554 2.568402 3.810618 0.000000 1.765364 9.009746 3.731244 3.019833 3.636603 3.394714 3.322296 4.488948 2.619486 4.294547 3.465932 3.631867 1.400824 4.828924 0.000000 4.051389 7.888179 2.748215 3.663127 3.679908 4.046014 4.024915 5.867541 2.515526 3.657437 3.361978 3.918618 1.401200 3.782203 2.384433 0.000000 2.673732 7.983386 4.829411 4.378325 2.353589 4.537781 4.121267 5.422835 3.890227 5.379063 4.683868 4.807247 2.440393 5.615722 1.392630 2.763091 0.000000 4.544716 6.689262 4.112607 4.854475 2.437923 5.044427 4.705960 6.616703 3.823322 4.887344 4.603338 5.038919 2.449076 4.746792 2.783109 1.387691 2.414739 0.000000 3.984746 6.749432 4.975027 5.130680 1.380419 5.243859 4.743452 6.416542 4.353376 5.619492 5.144480 5.397775 2.816240 5.574161 2.404128 2.391673 1.389066 1.392693 0.000000 3.458131 12.841582 4.612959 3.348596 7.386467 1.345968 2.210937 1.324217 3.407597 5.398969 2.519901 4.777741 4.068547 6.744384 4.120083 5.224855 5.288342 6.193350 6.212629 0.000000 3.623529 12.123700 5.621579 4.704415 6.462813 2.094292 1.321076 1.362173 4.334622 6.636696 3.492138 6.078092 4.294246 7.751447 3.999540 5.186113 4.709971 5.756392 5.542289 2.101729 0.000000 6.234638 4.524385 6.916160 7.370782 1.387676 7.577190 6.968394 8.717168 6.571062 7.439618 7.396747 7.392530 5.074237 6.984161 4.755505 4.270398 3.575921 2.909411 2.392681 8.584223 7.740543 0.000000 7.375029 4.026561 7.998235 8.575161 2.374107 8.462557 7.703050 9.542160 7.672318 8.638931 8.337645 8.676915 6.191955 8.179018 5.907318 5.290618 4.705203 3.904317 3.512789 9.507872 8.447487 1.390457 0.000000 6.556672 4.025733 6.798609 7.348116 2.425752 8.072671 7.673708 9.365950 6.656163 7.081136 7.700182 7.098844 5.253058 6.381592 5.074897 4.418802 4.066834 3.222519 2.976475 9.073450 8.518267 1.393679 2.423763 0.000000 8.620435 2.731896 8.869902 9.626784 3.654181 9.687595 8.983005 10.872513 8.711545 9.428753 9.441457 9.587317 7.276814 8.780134 7.107321 6.256075 5.949482 4.899307 4.709031 10.774718 9.785329 2.406562 1.393368 2.798544 0.000000 7.927767 2.731345 7.796650 8.545058 3.685866 9.343086 8.952902 10.713991 7.823941 8.016929 8.876411 8.179153 6.489777 7.126211 6.427124 5.530401 5.454959 4.368036 4.319090 10.388100 9.842543 2.405899 2.795956 1.391606 2.428301 0.000000 8.844187 1.767196 8.762769 9.595800 4.143026 10.065477 9.526077 11.386695 8.760745 9.133999 9.665724 9.349474 7.386851 8.294151 7.310625 6.340358 6.242479 5.071840 5.013391 11.155130 10.398239 2.757199 2.399894 2.401281 1.390728 1.392246 0.000000 5.708545 11.415118 2.054320 2.850218 7.999403 5.126237 6.208653 6.935351 3.023735 1.093369 3.880718 2.173732 4.174649 2.159500 5.252073 4.617402 6.405686 5.896022 6.673250 5.677293 7.143668 8.504278 9.679190 8.139792 10.449832 9.033593 10.141172 0.000000 4.575837 12.135907 2.563193 2.567434 7.515192 2.072072 3.288852 3.937036 2.134864 3.520066 1.089535 3.654268 3.484794 4.891762 4.395650 4.272136 5.680001 5.580409 6.172283 2.689985 4.131800 8.411057 9.375314 8.633027 10.445070 9.776785 10.609673 3.555294 0.000000 4.605632 10.823020 2.567770 3.328283 6.325627 2.069047 2.587158 4.210817 2.150608 3.961245 1.088890 4.318914 2.814867 4.970105 3.854002 3.152498 4.871288 4.325479 5.059750 3.310614 3.805654 7.154270 7.968529 7.523676 9.023848 8.626073 9.303253 4.327789 1.777947 0.000000 4.357053 11.714010 3.226569 2.052367 7.670085 5.003858 6.071434 6.249106 3.180616 2.209197 4.294662 1.088865 4.052697 3.191528 4.526660 5.006218 5.711045 6.110974 6.399865 5.153522 6.678513 8.378246 9.687615 8.033104 10.588947 9.092568 10.305721 2.395282 4.155753 5.135701 0.000000 3.511971 10.014149 2.917240 2.085397 5.989905 4.834498 5.578279 6.203113 2.703200 2.189250 4.173280 1.096396 2.873221 2.642026 3.216765 3.696884 4.190296 4.586261 4.778896 5.283625 6.299832 6.643214 7.977452 6.269997 8.862810 7.356549 8.573760 3.046309 4.477007 4.841736 1.787272 0.000000 5.322829 8.483996 2.719377 3.745077 5.755620 5.910586 6.472006 7.748640 3.430247 2.159783 4.839491 2.803134 3.326192 1.092892 4.212317 3.134933 4.795476 3.887416 4.649932 6.777901 7.522297 5.939592 7.159599 5.302938 7.758259 6.077545 7.267163 3.069369 5.211383 5.007692 3.606434 2.479089 0.000000 6.600604 9.425048 2.717527 4.389687 7.176933 6.387950 7.107069 8.408629 3.975128 2.157980 5.066449 3.506769 4.372416 1.092739 5.538185 4.070640 6.269572 5.014285 6.038992 7.286366 8.247452 7.285693 8.373187 6.679775 8.875351 7.289135 8.369704 2.490145 5.157826 5.085646 4.114567 3.694601 1.777910 0.000000 6.267733 9.925133 3.391267 4.152068 7.464009 6.766333 7.586203 8.535112 4.287933 2.147758 5.619573 2.852894 4.678731 1.094744 5.538139 4.763445 6.306014 5.642549 6.345914 7.427034 8.558381 7.655866 8.895894 6.919485 9.437777 7.594329 8.837551 2.502762 5.666152 5.950574 3.143510 2.848826 1.777353 1.771353 0.000000 4.921791 8.106714 2.357020 3.918599 4.562211 4.348876 4.481280 6.371896 2.657372 3.385744 3.365825 4.062265 2.137900 3.423949 3.364849 1.081814 3.844898 2.132025 3.369434 5.589602 5.739112 4.949415 5.865194 4.981788 6.686560 5.917820 6.692157 4.217441 4.118620 2.953546 5.127738 4.039553 2.971521 3.439426 4.491118 0.000000 2.780855 8.266474 5.805333 5.064569 2.553638 5.145700 4.637937 5.630121 4.774135 6.263694 5.507122 5.510360 3.421116 6.516603 2.157949 3.845229 1.082171 3.390876 2.140738 5.699544 4.957001 3.839809 4.890602 4.410847 6.162473 5.787290 6.521258 7.278368 6.480063 5.774244 6.309384 4.825436 5.685077 7.237847 7.116058 4.927024 0.000000 5.626752 5.906713 4.711554 5.772991 2.710256 5.911672 5.527939 7.553583 4.665063 5.490888 5.370955 5.856967 3.424277 5.138132 3.865419 2.150029 3.399019 1.082384 2.157591 7.124407 6.625166 2.685584 3.442309 2.945885 4.237969 3.837247 4.385174 6.456123 6.309211 4.927832 6.933209 5.421082 4.275812 5.210541 6.040280 2.459633 4.288032 0.000000 3.883708 13.494291 4.652021 3.194240 8.153258 2.131691 3.236994 2.154333 3.595624 5.219126 2.842000 4.541862 4.544624 6.660181 4.693676 5.761994 5.966188 6.844769 6.923298 1.078608 3.159979 9.313615 10.313375 9.681033 11.547508 10.980766 11.832854 5.326267 2.623727 3.773839 4.704925 5.192210 6.840810 7.229098 7.231274 6.039460 6.387917 7.783547 0.000000 4.187519 12.176769 6.545934 5.677699 6.469834 3.135250 2.101216 2.155161 5.261420 7.586093 4.480312 7.011955 4.997122 8.620250 4.528581 5.761658 4.960814 6.112203 5.745422 3.143638 1.079322 7.772562 8.347067 8.687699 9.710645 10.001929 10.444907 8.149586 5.173295 4.664261 7.640949 7.133254 8.301435 9.111369 9.443335 6.383846 5.047143 6.928667 4.173604 0.000000 7.417358 4.890372 8.314776 8.809353 2.581284 8.332254 7.429336 9.257267 7.865837 9.085892 8.356049 9.078578 6.390889 8.780220 6.031322 5.568075 4.816531 4.221729 3.735614 9.351547 8.085095 2.143213 1.083263 3.398976 2.158700 3.879082 3.389645 10.111652 9.422474 7.950080 10.100571 8.440146 7.796990 8.981131 9.559722 6.179091 4.921132 3.852307 10.230376 7.862655 0.000000 5.915245 4.882942 6.155073 6.572965 2.674772 7.629963 7.387880 8.945349 6.022535 6.274905 7.205748 6.206750 4.686430 5.559248 4.508355 4.017331 3.658926 3.051518 2.806269 8.566527 8.227430 2.153150 3.402968 1.083191 3.881689 2.151674 3.387452 7.340281 8.083257 7.154898 7.092865 5.321877 4.466991 5.973130 6.016466 4.620131 4.051208 3.049773 9.084008 8.501778 4.288071 0.000000 9.523156 2.872592 9.771083 10.577952 4.524652 10.451176 9.665191 11.589127 9.610635 10.398519 10.244903 10.593351 8.185912 9.766059 8.021380 7.138933 6.850943 5.788277 5.617954 11.552023 10.441298 3.390689 2.153120 3.881261 1.082728 3.408411 2.154127 11.403862 11.258180 9.762280 11.609388 9.897468 8.764183 9.808053 10.450668 7.526076 7.027585 5.077105 12.367892 10.289736 2.494015 4.964410 0.000000 8.391839 2.869779 7.992738 8.783537 4.570874 9.884283 9.619454 11.327809 8.151546 8.036853 9.312340 8.244821 6.919397 6.989902 6.933727 5.989703 6.080230 4.982842 5.035036 10.910563 10.539310 3.390571 3.878677 2.150919 3.407689 1.082745 2.154757 9.015359 10.144865 9.108654 9.093208 7.398792 5.973960 7.132706 7.326689 6.289385 6.438463 4.482495 11.421046 10.775309 4.961818 2.482928 4.300333 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219882 0.0768450 0.0680016 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= 1.48D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.49D-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= 719 719 719 719 719 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97213465264 -2044.97213465 1 2.038189499235e+03 -1.028588372984e+04 3.464073036630e+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. PT720.200S Wed Jul 7 10:34:31 2021 GINC-CIBELES2-244 PAULAPLA 07-Jul-2021 0 Wavefunction difenoconazole_RR CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9721347 RMSD=6.461e-09 Dipole=0.4518353,-2.4235996,1.1165787 Quadrupole=1.2304517,-1.6999224,0.4694707,-24.4700062,8.2517957,5.2634966 PG=C01 [X(C19H17Cl2N3O3)] 0 2.2675346386 1.1487135672 -2.2492937402 0 -7.0050307312 -2.9383648882 0.705853458 0 2.9065435248 -0.9705945641 1.7766906418 0 3.7990830163 -0.3573422888 -0.199644745 0 -2.5584409884 0.5474234848 -1.0278405085 0 3.3811301357 2.4938088427 0.6099345065 0 2.3017722997 3.312503216 0.4875704696 0 3.9973254344 4.0360143901 -0.816866159 0 2.8596926006 0.0419520712 0.7741547939 0 3.4146962143 -2.1963359564 1.1763963913 0 3.3604684237 1.3213685276 1.4641362938 0 3.6739536496 -1.7837168358 -0.2787783112 0 1.427269701 0.1677398397 0.2220547916 0 2.4273329129 -3.3331153103 1.3466414144 0 1.0770340322 0.6348968091 -1.0512904233 0 0.3717604322 -0.1695080466 1.0796822459 0 -0.2515810763 0.7280389392 -1.4581367705 0 -0.9613654388 -0.0712513044 0.7071123054 0 -1.2653108775 0.3727717199 -0.577432161 0 4.3774999982 2.9408406058 -0.1768569451 0 2.7207559498 4.2183475207 -0.3779581504 0 -3.5617654069 -0.298956117 -0.5776990574 0 -4.7518869323 0.2849842463 -0.158182391 0 -3.4160695069 -1.6844025826 -0.6183310682 0 -5.816536712 -0.5244821616 0.2326620991 0 -4.4738812161 -2.496417199 -0.2205435283 0 -5.6624114483 -1.9062742642 0.200735634 0 4.3564565089 -2.4229395737 1.6835401288 0 4.3749786507 1.1299738793 1.8123079679 0 2.7186827283 1.5324092274 2.3181004582 0 4.6012844303 -2.1824820943 -0.687032203 0 2.8351249505 -2.0562004177 -0.93008763 0 1.4760356409 -3.0955679072 0.863922723 0 2.2464631563 -3.5305013126 2.4060767382 0 2.8320178739 -4.2442075065 0.8943091191 0 0.6115886453 -0.522788234 2.0736630305 0 -0.5050832852 1.0767734919 -2.4507167227 0 -1.7472975654 -0.3381508233 1.4018290015 0 5.3325041706 2.4443667573 -0.2466866831 0 2.0910305736 5.0343460005 -0.6981585321 0 -4.8401526922 1.3644829793 -0.1394541614 0 -2.4862376293 -2.1254169663 -0.9562977673 0 -6.7478094269 -0.0809428139 0.5617591982 0 -4.3740433622 -3.5742071963 -0.2476888352 Gaussian 16 7-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 CONF44 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 2738.7066166016 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 -0.0537306113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.555452 0.000000 4.594382 10.161600 0.000000 2.968991 11.144975 2.253576 0.000000 5.014333 5.910040 6.327387 6.474768 0.000000 3.350308 11.721350 3.686278 2.993187 6.461364 0.000000 3.489066 11.213277 4.513591 4.022682 5.793428 1.360238 0.000000 3.657941 13.115353 5.743037 4.440928 7.429189 2.189487 2.258301 0.000000 3.273654 10.305325 1.425666 1.410736 5.732265 2.512064 3.330152 4.447256 0.000000 4.923483 10.456707 1.456370 2.328764 6.932910 4.724348 5.662189 6.569227 2.340889 0.000000 3.874774 11.232270 2.357294 2.403876 6.468572 1.450760 2.457465 3.602480 1.537452 3.529870 0.000000 3.802643 10.786261 2.339880 1.434038 6.696122 4.378674 5.333070 5.853493 2.259371 1.534602 3.574574 0.000000 2.788533 8.999202 2.429187 2.465571 4.194316 3.062453 3.274873 4.759001 1.540283 3.232567 2.571164 3.017715 0.000000 5.748311 9.462342 2.448691 3.623248 6.749421 5.950253 6.702090 7.838987 3.450472 1.515301 4.748554 2.568402 3.810618 0.000000 1.765364 9.009746 3.731244 3.019833 3.636603 3.394714 3.322296 4.488948 2.619486 4.294547 3.465932 3.631867 1.400824 4.828924 0.000000 4.051389 7.888179 2.748215 3.663127 3.679908 4.046014 4.024915 5.867541 2.515526 3.657437 3.361978 3.918618 1.401200 3.782203 2.384433 0.000000 2.673732 7.983386 4.829411 4.378325 2.353589 4.537781 4.121267 5.422835 3.890227 5.379063 4.683868 4.807247 2.440393 5.615722 1.392630 2.763091 0.000000 4.544716 6.689262 4.112607 4.854475 2.437923 5.044427 4.705960 6.616703 3.823322 4.887344 4.603338 5.038919 2.449076 4.746792 2.783109 1.387691 2.414739 0.000000 3.984746 6.749432 4.975027 5.130680 1.380419 5.243859 4.743452 6.416542 4.353376 5.619492 5.144480 5.397775 2.816240 5.574161 2.404128 2.391673 1.389066 1.392693 0.000000 3.458131 12.841582 4.612959 3.348596 7.386467 1.345968 2.210937 1.324217 3.407597 5.398969 2.519901 4.777741 4.068547 6.744384 4.120083 5.224855 5.288342 6.193350 6.212629 0.000000 3.623529 12.123700 5.621579 4.704415 6.462813 2.094292 1.321076 1.362173 4.334622 6.636696 3.492138 6.078092 4.294246 7.751447 3.999540 5.186113 4.709971 5.756392 5.542289 2.101729 0.000000 6.234638 4.524385 6.916160 7.370782 1.387676 7.577190 6.968394 8.717168 6.571062 7.439618 7.396747 7.392530 5.074237 6.984161 4.755505 4.270398 3.575921 2.909411 2.392681 8.584223 7.740543 0.000000 7.375029 4.026561 7.998235 8.575161 2.374107 8.462557 7.703050 9.542160 7.672318 8.638931 8.337645 8.676915 6.191955 8.179018 5.907318 5.290618 4.705203 3.904317 3.512789 9.507872 8.447487 1.390457 0.000000 6.556672 4.025733 6.798609 7.348116 2.425752 8.072671 7.673708 9.365950 6.656163 7.081136 7.700182 7.098844 5.253058 6.381592 5.074897 4.418802 4.066834 3.222519 2.976475 9.073450 8.518267 1.393679 2.423763 0.000000 8.620435 2.731896 8.869902 9.626784 3.654181 9.687595 8.983005 10.872513 8.711545 9.428753 9.441457 9.587317 7.276814 8.780134 7.107321 6.256075 5.949482 4.899307 4.709031 10.774718 9.785329 2.406562 1.393368 2.798544 0.000000 7.927767 2.731345 7.796650 8.545058 3.685866 9.343086 8.952902 10.713991 7.823941 8.016929 8.876411 8.179153 6.489777 7.126211 6.427124 5.530401 5.454959 4.368036 4.319090 10.388100 9.842543 2.405899 2.795956 1.391606 2.428301 0.000000 8.844187 1.767196 8.762769 9.595800 4.143026 10.065477 9.526077 11.386695 8.760745 9.133999 9.665724 9.349474 7.386851 8.294151 7.310625 6.340358 6.242479 5.071840 5.013391 11.155130 10.398239 2.757199 2.399894 2.401281 1.390728 1.392246 0.000000 5.708545 11.415118 2.054320 2.850218 7.999403 5.126237 6.208653 6.935351 3.023735 1.093369 3.880718 2.173732 4.174649 2.159500 5.252073 4.617402 6.405686 5.896022 6.673250 5.677293 7.143668 8.504278 9.679190 8.139792 10.449832 9.033593 10.141172 0.000000 4.575837 12.135907 2.563193 2.567434 7.515192 2.072072 3.288852 3.937036 2.134864 3.520066 1.089535 3.654268 3.484794 4.891762 4.395650 4.272136 5.680001 5.580409 6.172283 2.689985 4.131800 8.411057 9.375314 8.633027 10.445070 9.776785 10.609673 3.555294 0.000000 4.605632 10.823020 2.567770 3.328283 6.325627 2.069047 2.587158 4.210817 2.150608 3.961245 1.088890 4.318914 2.814867 4.970105 3.854002 3.152498 4.871288 4.325479 5.059750 3.310614 3.805654 7.154270 7.968529 7.523676 9.023848 8.626073 9.303253 4.327789 1.777947 0.000000 4.357053 11.714010 3.226569 2.052367 7.670085 5.003858 6.071434 6.249106 3.180616 2.209197 4.294662 1.088865 4.052697 3.191528 4.526660 5.006218 5.711045 6.110974 6.399865 5.153522 6.678513 8.378246 9.687615 8.033104 10.588947 9.092568 10.305721 2.395282 4.155753 5.135701 0.000000 3.511971 10.014149 2.917240 2.085397 5.989905 4.834498 5.578279 6.203113 2.703200 2.189250 4.173280 1.096396 2.873221 2.642026 3.216765 3.696884 4.190296 4.586261 4.778896 5.283625 6.299832 6.643214 7.977452 6.269997 8.862810 7.356549 8.573760 3.046309 4.477007 4.841736 1.787272 0.000000 5.322829 8.483996 2.719377 3.745077 5.755620 5.910586 6.472006 7.748640 3.430247 2.159783 4.839491 2.803134 3.326192 1.092892 4.212317 3.134933 4.795476 3.887416 4.649932 6.777901 7.522297 5.939592 7.159599 5.302938 7.758259 6.077545 7.267163 3.069369 5.211383 5.007692 3.606434 2.479089 0.000000 6.600604 9.425048 2.717527 4.389687 7.176933 6.387950 7.107069 8.408629 3.975128 2.157980 5.066449 3.506769 4.372416 1.092739 5.538185 4.070640 6.269572 5.014285 6.038992 7.286366 8.247452 7.285693 8.373187 6.679775 8.875351 7.289135 8.369704 2.490145 5.157826 5.085646 4.114567 3.694601 1.777910 0.000000 6.267733 9.925133 3.391267 4.152068 7.464009 6.766333 7.586203 8.535112 4.287933 2.147758 5.619573 2.852894 4.678731 1.094744 5.538139 4.763445 6.306014 5.642549 6.345914 7.427034 8.558381 7.655866 8.895894 6.919485 9.437777 7.594329 8.837551 2.502762 5.666152 5.950574 3.143510 2.848826 1.777353 1.771353 0.000000 4.921791 8.106714 2.357020 3.918599 4.562211 4.348876 4.481280 6.371896 2.657372 3.385744 3.365825 4.062265 2.137900 3.423949 3.364849 1.081814 3.844898 2.132025 3.369434 5.589602 5.739112 4.949415 5.865194 4.981788 6.686560 5.917820 6.692157 4.217441 4.118620 2.953546 5.127738 4.039553 2.971521 3.439426 4.491118 0.000000 2.780855 8.266474 5.805333 5.064569 2.553638 5.145700 4.637937 5.630121 4.774135 6.263694 5.507122 5.510360 3.421116 6.516603 2.157949 3.845229 1.082171 3.390876 2.140738 5.699544 4.957001 3.839809 4.890602 4.410847 6.162473 5.787290 6.521258 7.278368 6.480063 5.774244 6.309384 4.825436 5.685077 7.237847 7.116058 4.927024 0.000000 5.626752 5.906713 4.711554 5.772991 2.710256 5.911672 5.527939 7.553583 4.665063 5.490888 5.370955 5.856967 3.424277 5.138132 3.865419 2.150029 3.399019 1.082384 2.157591 7.124407 6.625166 2.685584 3.442309 2.945885 4.237969 3.837247 4.385174 6.456123 6.309211 4.927832 6.933209 5.421082 4.275812 5.210541 6.040280 2.459633 4.288032 0.000000 3.883708 13.494291 4.652021 3.194240 8.153258 2.131691 3.236994 2.154333 3.595624 5.219126 2.842000 4.541862 4.544624 6.660181 4.693676 5.761994 5.966188 6.844769 6.923298 1.078608 3.159979 9.313615 10.313375 9.681033 11.547508 10.980766 11.832854 5.326267 2.623727 3.773839 4.704925 5.192210 6.840810 7.229098 7.231274 6.039460 6.387917 7.783547 0.000000 4.187519 12.176769 6.545934 5.677699 6.469834 3.135250 2.101216 2.155161 5.261420 7.586093 4.480312 7.011955 4.997122 8.620250 4.528581 5.761658 4.960814 6.112203 5.745422 3.143638 1.079322 7.772562 8.347067 8.687699 9.710645 10.001929 10.444907 8.149586 5.173295 4.664261 7.640949 7.133254 8.301435 9.111369 9.443335 6.383846 5.047143 6.928667 4.173604 0.000000 7.417358 4.890372 8.314776 8.809353 2.581284 8.332254 7.429336 9.257267 7.865837 9.085892 8.356049 9.078578 6.390889 8.780220 6.031322 5.568075 4.816531 4.221729 3.735614 9.351547 8.085095 2.143213 1.083263 3.398976 2.158700 3.879082 3.389645 10.111652 9.422474 7.950080 10.100571 8.440146 7.796990 8.981131 9.559722 6.179091 4.921132 3.852307 10.230376 7.862655 0.000000 5.915245 4.882942 6.155073 6.572965 2.674772 7.629963 7.387880 8.945349 6.022535 6.274905 7.205748 6.206750 4.686430 5.559248 4.508355 4.017331 3.658926 3.051518 2.806269 8.566527 8.227430 2.153150 3.402968 1.083191 3.881689 2.151674 3.387452 7.340281 8.083257 7.154898 7.092865 5.321877 4.466991 5.973130 6.016466 4.620131 4.051208 3.049773 9.084008 8.501778 4.288071 0.000000 9.523156 2.872592 9.771083 10.577952 4.524652 10.451176 9.665191 11.589127 9.610635 10.398519 10.244903 10.593351 8.185912 9.766059 8.021380 7.138933 6.850943 5.788277 5.617954 11.552023 10.441298 3.390689 2.153120 3.881261 1.082728 3.408411 2.154127 11.403862 11.258180 9.762280 11.609388 9.897468 8.764183 9.808053 10.450668 7.526076 7.027585 5.077105 12.367892 10.289736 2.494015 4.964410 0.000000 8.391839 2.869779 7.992738 8.783537 4.570874 9.884283 9.619454 11.327809 8.151546 8.036853 9.312340 8.244821 6.919397 6.989902 6.933727 5.989703 6.080230 4.982842 5.035036 10.910563 10.539310 3.390571 3.878677 2.150919 3.407689 1.082745 2.154757 9.015359 10.144865 9.108654 9.093208 7.398792 5.973960 7.132706 7.326689 6.289385 6.438463 4.482495 11.421046 10.775309 4.961818 2.482928 4.300333 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219882 0.0768450 0.0680016 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= 1.48D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.49D-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= 719 719 719 719 719 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97213465264 -2044.97213465 1 2.038189499235e+03 -1.028588372984e+04 3.464073036630e+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 4.6192 268.41 0.0433 0.000 103 107 -0.10563 104 107 -0.11841 105 106 0.66730 -2044.80238394 2 Singlet-A 4.8733 254.41 0.3896 0.000 105 107 0.69142 3 Singlet-A 4.9640 249.77 0.0187 0.000 101 107 -0.16905 103 106 -0.12857 103 107 0.17830 104 106 0.18945 104 107 0.13854 104 109 0.11757 105 108 0.55898 4 Singlet-A 5.3029 233.80 0.0130 0.000 103 106 -0.29825 103 107 0.13207 104 106 0.38596 105 108 -0.31093 105 109 -0.34568 5 Singlet-A 5.3428 232.06 0.0088 0.000 104 106 0.35073 104 107 0.25338 105 108 -0.14386 105 109 0.50559 6 Singlet-A 5.4829 226.13 0.2572 0.000 101 107 0.11454 103 106 -0.21634 103 107 0.15984 103 108 0.18901 104 106 -0.26894 104 107 0.40970 104 108 -0.24422 105 106 0.15942 105 108 -0.12429 7 Singlet-A 5.5388 223.85 0.0250 0.000 101 107 0.13723 103 106 0.47175 103 107 0.25246 103 108 0.20897 104 106 0.23787 104 108 -0.22242 8 Singlet-A 5.5812 222.14 0.0024 0.000 103 107 -0.10012 104 110 -0.14649 105 110 0.65578 9 Singlet-A 5.6704 218.65 0.0023 0.000 103 107 -0.10403 104 111 0.10633 105 111 0.60721 105 113 0.21638 10 Singlet-A 5.7106 217.11 0.0341 0.000 101 106 0.17151 102 107 0.13636 103 106 0.21691 103 107 -0.27736 103 108 0.15269 104 106 0.10036 104 107 0.33849 104 108 0.30677 105 109 -0.17790 105 110 -0.10345 105 111 -0.12126 PT36456.700S Wed Jul 7 11:12:43 2021 GINC-CIBELES2-244 PAULAPLA 07-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9721347 RMSD=5.917e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.2675346386 1.1487135672 -2.2492937402 0 -7.0050307312 -2.9383648882 0.705853458 0 2.9065435248 -0.9705945641 1.7766906418 0 3.7990830163 -0.3573422888 -0.199644745 0 -2.5584409884 0.5474234848 -1.0278405085 0 3.3811301357 2.4938088427 0.6099345065 0 2.3017722997 3.312503216 0.4875704696 0 3.9973254344 4.0360143901 -0.816866159 0 2.8596926006 0.0419520712 0.7741547939 0 3.4146962143 -2.1963359564 1.1763963913 0 3.3604684237 1.3213685276 1.4641362938 0 3.6739536496 -1.7837168358 -0.2787783112 0 1.427269701 0.1677398397 0.2220547916 0 2.4273329129 -3.3331153103 1.3466414144 0 1.0770340322 0.6348968091 -1.0512904233 0 0.3717604322 -0.1695080466 1.0796822459 0 -0.2515810763 0.7280389392 -1.4581367705 0 -0.9613654388 -0.0712513044 0.7071123054 0 -1.2653108775 0.3727717199 -0.577432161 0 4.3774999982 2.9408406058 -0.1768569451 0 2.7207559498 4.2183475207 -0.3779581504 0 -3.5617654069 -0.298956117 -0.5776990574 0 -4.7518869323 0.2849842463 -0.158182391 0 -3.4160695069 -1.6844025826 -0.6183310682 0 -5.816536712 -0.5244821616 0.2326620991 0 -4.4738812161 -2.496417199 -0.2205435283 0 -5.6624114483 -1.9062742642 0.200735634 0 4.3564565089 -2.4229395737 1.6835401288 0 4.3749786507 1.1299738793 1.8123079679 0 2.7186827283 1.5324092274 2.3181004582 0 4.6012844303 -2.1824820943 -0.687032203 0 2.8351249505 -2.0562004177 -0.93008763 0 1.4760356409 -3.0955679072 0.863922723 0 2.2464631563 -3.5305013126 2.4060767382 0 2.8320178739 -4.2442075065 0.8943091191 0 0.6115886453 -0.522788234 2.0736630305 0 -0.5050832852 1.0767734919 -2.4507167227 0 -1.7472975654 -0.3381508233 1.4018290015 0 5.3325041706 2.4443667573 -0.2466866831 0 2.0910305736 5.0343460005 -0.6981585321 0 -4.8401526922 1.3644829793 -0.1394541614 0 -2.4862376293 -2.1254169663 -0.9562977673 0 -6.7478094269 -0.0809428139 0.5617591982 0 -4.3740433622 -3.5742071963 -0.2476888352 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 CONF44 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 2738.7066166016 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 -0.0537306113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.555452 0.000000 4.594382 10.161600 0.000000 2.968991 11.144975 2.253576 0.000000 5.014333 5.910040 6.327387 6.474768 0.000000 3.350308 11.721350 3.686278 2.993187 6.461364 0.000000 3.489066 11.213277 4.513591 4.022682 5.793428 1.360238 0.000000 3.657941 13.115353 5.743037 4.440928 7.429189 2.189487 2.258301 0.000000 3.273654 10.305325 1.425666 1.410736 5.732265 2.512064 3.330152 4.447256 0.000000 4.923483 10.456707 1.456370 2.328764 6.932910 4.724348 5.662189 6.569227 2.340889 0.000000 3.874774 11.232270 2.357294 2.403876 6.468572 1.450760 2.457465 3.602480 1.537452 3.529870 0.000000 3.802643 10.786261 2.339880 1.434038 6.696122 4.378674 5.333070 5.853493 2.259371 1.534602 3.574574 0.000000 2.788533 8.999202 2.429187 2.465571 4.194316 3.062453 3.274873 4.759001 1.540283 3.232567 2.571164 3.017715 0.000000 5.748311 9.462342 2.448691 3.623248 6.749421 5.950253 6.702090 7.838987 3.450472 1.515301 4.748554 2.568402 3.810618 0.000000 1.765364 9.009746 3.731244 3.019833 3.636603 3.394714 3.322296 4.488948 2.619486 4.294547 3.465932 3.631867 1.400824 4.828924 0.000000 4.051389 7.888179 2.748215 3.663127 3.679908 4.046014 4.024915 5.867541 2.515526 3.657437 3.361978 3.918618 1.401200 3.782203 2.384433 0.000000 2.673732 7.983386 4.829411 4.378325 2.353589 4.537781 4.121267 5.422835 3.890227 5.379063 4.683868 4.807247 2.440393 5.615722 1.392630 2.763091 0.000000 4.544716 6.689262 4.112607 4.854475 2.437923 5.044427 4.705960 6.616703 3.823322 4.887344 4.603338 5.038919 2.449076 4.746792 2.783109 1.387691 2.414739 0.000000 3.984746 6.749432 4.975027 5.130680 1.380419 5.243859 4.743452 6.416542 4.353376 5.619492 5.144480 5.397775 2.816240 5.574161 2.404128 2.391673 1.389066 1.392693 0.000000 3.458131 12.841582 4.612959 3.348596 7.386467 1.345968 2.210937 1.324217 3.407597 5.398969 2.519901 4.777741 4.068547 6.744384 4.120083 5.224855 5.288342 6.193350 6.212629 0.000000 3.623529 12.123700 5.621579 4.704415 6.462813 2.094292 1.321076 1.362173 4.334622 6.636696 3.492138 6.078092 4.294246 7.751447 3.999540 5.186113 4.709971 5.756392 5.542289 2.101729 0.000000 6.234638 4.524385 6.916160 7.370782 1.387676 7.577190 6.968394 8.717168 6.571062 7.439618 7.396747 7.392530 5.074237 6.984161 4.755505 4.270398 3.575921 2.909411 2.392681 8.584223 7.740543 0.000000 7.375029 4.026561 7.998235 8.575161 2.374107 8.462557 7.703050 9.542160 7.672318 8.638931 8.337645 8.676915 6.191955 8.179018 5.907318 5.290618 4.705203 3.904317 3.512789 9.507872 8.447487 1.390457 0.000000 6.556672 4.025733 6.798609 7.348116 2.425752 8.072671 7.673708 9.365950 6.656163 7.081136 7.700182 7.098844 5.253058 6.381592 5.074897 4.418802 4.066834 3.222519 2.976475 9.073450 8.518267 1.393679 2.423763 0.000000 8.620435 2.731896 8.869902 9.626784 3.654181 9.687595 8.983005 10.872513 8.711545 9.428753 9.441457 9.587317 7.276814 8.780134 7.107321 6.256075 5.949482 4.899307 4.709031 10.774718 9.785329 2.406562 1.393368 2.798544 0.000000 7.927767 2.731345 7.796650 8.545058 3.685866 9.343086 8.952902 10.713991 7.823941 8.016929 8.876411 8.179153 6.489777 7.126211 6.427124 5.530401 5.454959 4.368036 4.319090 10.388100 9.842543 2.405899 2.795956 1.391606 2.428301 0.000000 8.844187 1.767196 8.762769 9.595800 4.143026 10.065477 9.526077 11.386695 8.760745 9.133999 9.665724 9.349474 7.386851 8.294151 7.310625 6.340358 6.242479 5.071840 5.013391 11.155130 10.398239 2.757199 2.399894 2.401281 1.390728 1.392246 0.000000 5.708545 11.415118 2.054320 2.850218 7.999403 5.126237 6.208653 6.935351 3.023735 1.093369 3.880718 2.173732 4.174649 2.159500 5.252073 4.617402 6.405686 5.896022 6.673250 5.677293 7.143668 8.504278 9.679190 8.139792 10.449832 9.033593 10.141172 0.000000 4.575837 12.135907 2.563193 2.567434 7.515192 2.072072 3.288852 3.937036 2.134864 3.520066 1.089535 3.654268 3.484794 4.891762 4.395650 4.272136 5.680001 5.580409 6.172283 2.689985 4.131800 8.411057 9.375314 8.633027 10.445070 9.776785 10.609673 3.555294 0.000000 4.605632 10.823020 2.567770 3.328283 6.325627 2.069047 2.587158 4.210817 2.150608 3.961245 1.088890 4.318914 2.814867 4.970105 3.854002 3.152498 4.871288 4.325479 5.059750 3.310614 3.805654 7.154270 7.968529 7.523676 9.023848 8.626073 9.303253 4.327789 1.777947 0.000000 4.357053 11.714010 3.226569 2.052367 7.670085 5.003858 6.071434 6.249106 3.180616 2.209197 4.294662 1.088865 4.052697 3.191528 4.526660 5.006218 5.711045 6.110974 6.399865 5.153522 6.678513 8.378246 9.687615 8.033104 10.588947 9.092568 10.305721 2.395282 4.155753 5.135701 0.000000 3.511971 10.014149 2.917240 2.085397 5.989905 4.834498 5.578279 6.203113 2.703200 2.189250 4.173280 1.096396 2.873221 2.642026 3.216765 3.696884 4.190296 4.586261 4.778896 5.283625 6.299832 6.643214 7.977452 6.269997 8.862810 7.356549 8.573760 3.046309 4.477007 4.841736 1.787272 0.000000 5.322829 8.483996 2.719377 3.745077 5.755620 5.910586 6.472006 7.748640 3.430247 2.159783 4.839491 2.803134 3.326192 1.092892 4.212317 3.134933 4.795476 3.887416 4.649932 6.777901 7.522297 5.939592 7.159599 5.302938 7.758259 6.077545 7.267163 3.069369 5.211383 5.007692 3.606434 2.479089 0.000000 6.600604 9.425048 2.717527 4.389687 7.176933 6.387950 7.107069 8.408629 3.975128 2.157980 5.066449 3.506769 4.372416 1.092739 5.538185 4.070640 6.269572 5.014285 6.038992 7.286366 8.247452 7.285693 8.373187 6.679775 8.875351 7.289135 8.369704 2.490145 5.157826 5.085646 4.114567 3.694601 1.777910 0.000000 6.267733 9.925133 3.391267 4.152068 7.464009 6.766333 7.586203 8.535112 4.287933 2.147758 5.619573 2.852894 4.678731 1.094744 5.538139 4.763445 6.306014 5.642549 6.345914 7.427034 8.558381 7.655866 8.895894 6.919485 9.437777 7.594329 8.837551 2.502762 5.666152 5.950574 3.143510 2.848826 1.777353 1.771353 0.000000 4.921791 8.106714 2.357020 3.918599 4.562211 4.348876 4.481280 6.371896 2.657372 3.385744 3.365825 4.062265 2.137900 3.423949 3.364849 1.081814 3.844898 2.132025 3.369434 5.589602 5.739112 4.949415 5.865194 4.981788 6.686560 5.917820 6.692157 4.217441 4.118620 2.953546 5.127738 4.039553 2.971521 3.439426 4.491118 0.000000 2.780855 8.266474 5.805333 5.064569 2.553638 5.145700 4.637937 5.630121 4.774135 6.263694 5.507122 5.510360 3.421116 6.516603 2.157949 3.845229 1.082171 3.390876 2.140738 5.699544 4.957001 3.839809 4.890602 4.410847 6.162473 5.787290 6.521258 7.278368 6.480063 5.774244 6.309384 4.825436 5.685077 7.237847 7.116058 4.927024 0.000000 5.626752 5.906713 4.711554 5.772991 2.710256 5.911672 5.527939 7.553583 4.665063 5.490888 5.370955 5.856967 3.424277 5.138132 3.865419 2.150029 3.399019 1.082384 2.157591 7.124407 6.625166 2.685584 3.442309 2.945885 4.237969 3.837247 4.385174 6.456123 6.309211 4.927832 6.933209 5.421082 4.275812 5.210541 6.040280 2.459633 4.288032 0.000000 3.883708 13.494291 4.652021 3.194240 8.153258 2.131691 3.236994 2.154333 3.595624 5.219126 2.842000 4.541862 4.544624 6.660181 4.693676 5.761994 5.966188 6.844769 6.923298 1.078608 3.159979 9.313615 10.313375 9.681033 11.547508 10.980766 11.832854 5.326267 2.623727 3.773839 4.704925 5.192210 6.840810 7.229098 7.231274 6.039460 6.387917 7.783547 0.000000 4.187519 12.176769 6.545934 5.677699 6.469834 3.135250 2.101216 2.155161 5.261420 7.586093 4.480312 7.011955 4.997122 8.620250 4.528581 5.761658 4.960814 6.112203 5.745422 3.143638 1.079322 7.772562 8.347067 8.687699 9.710645 10.001929 10.444907 8.149586 5.173295 4.664261 7.640949 7.133254 8.301435 9.111369 9.443335 6.383846 5.047143 6.928667 4.173604 0.000000 7.417358 4.890372 8.314776 8.809353 2.581284 8.332254 7.429336 9.257267 7.865837 9.085892 8.356049 9.078578 6.390889 8.780220 6.031322 5.568075 4.816531 4.221729 3.735614 9.351547 8.085095 2.143213 1.083263 3.398976 2.158700 3.879082 3.389645 10.111652 9.422474 7.950080 10.100571 8.440146 7.796990 8.981131 9.559722 6.179091 4.921132 3.852307 10.230376 7.862655 0.000000 5.915245 4.882942 6.155073 6.572965 2.674772 7.629963 7.387880 8.945349 6.022535 6.274905 7.205748 6.206750 4.686430 5.559248 4.508355 4.017331 3.658926 3.051518 2.806269 8.566527 8.227430 2.153150 3.402968 1.083191 3.881689 2.151674 3.387452 7.340281 8.083257 7.154898 7.092865 5.321877 4.466991 5.973130 6.016466 4.620131 4.051208 3.049773 9.084008 8.501778 4.288071 0.000000 9.523156 2.872592 9.771083 10.577952 4.524652 10.451176 9.665191 11.589127 9.610635 10.398519 10.244903 10.593351 8.185912 9.766059 8.021380 7.138933 6.850943 5.788277 5.617954 11.552023 10.441298 3.390689 2.153120 3.881261 1.082728 3.408411 2.154127 11.403862 11.258180 9.762280 11.609388 9.897468 8.764183 9.808053 10.450668 7.526076 7.027585 5.077105 12.367892 10.289736 2.494015 4.964410 0.000000 8.391839 2.869779 7.992738 8.783537 4.570874 9.884283 9.619454 11.327809 8.151546 8.036853 9.312340 8.244821 6.919397 6.989902 6.933727 5.989703 6.080230 4.982842 5.035036 10.910563 10.539310 3.390571 3.878677 2.150919 3.407689 1.082745 2.154757 9.015359 10.144865 9.108654 9.093208 7.398792 5.973960 7.132706 7.326689 6.289385 6.438463 4.482495 11.421046 10.775309 4.961818 2.482928 4.300333 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219882 0.0768450 0.0680016 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= 1.10D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 9.21D-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= 1337 1337 1337 1337 1337 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97699847096 -2045.06019662750 -0.083198156539 -2045.06008649410 0.000110133399 -2045.06072305391 -0.000636559812 -2045.06078390532 -0.000060851406 -2045.06079200848 -0.000008103158 -2045.06079282153 -0.000000813055 -2045.06079287294 -0.000000051412 -2045.06079288160 -0.000000008658 -2045.06079288226 -0.000000000653 -2045.06079288281 -0.000000000553 -2045.06079288236 0.000000000449 -2045.06079288 12 2.037776022067e+03 -1.028600605316e+04 3.464520178882e+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. PT32292.600S Wed Jul 7 11:46:30 2021 GINC-CIBELES2-244 PAULAPLA 07-Jul-2021 0 Single Point difenoconazole_RR CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0607929 RMSD=5.022e-09 Dipole=0.4675935,-2.3368692,1.0944963 Quadrupole=1.1161074,-1.8271521,0.7110447,-24.2512891,8.4109511,5.1949808 PG=C01 [X(C19H17Cl2N3O3)] 0 2.2675346386 1.1487135672 -2.2492937402 0 -7.0050307312 -2.9383648882 0.705853458 0 2.9065435248 -0.9705945641 1.7766906418 0 3.7990830163 -0.3573422888 -0.199644745 0 -2.5584409884 0.5474234848 -1.0278405085 0 3.3811301357 2.4938088427 0.6099345065 0 2.3017722997 3.312503216 0.4875704696 0 3.9973254344 4.0360143901 -0.816866159 0 2.8596926006 0.0419520712 0.7741547939 0 3.4146962143 -2.1963359564 1.1763963913 0 3.3604684237 1.3213685276 1.4641362938 0 3.6739536496 -1.7837168358 -0.2787783112 0 1.427269701 0.1677398397 0.2220547916 0 2.4273329129 -3.3331153103 1.3466414144 0 1.0770340322 0.6348968091 -1.0512904233 0 0.3717604322 -0.1695080466 1.0796822459 0 -0.2515810763 0.7280389392 -1.4581367705 0 -0.9613654388 -0.0712513044 0.7071123054 0 -1.2653108775 0.3727717199 -0.577432161 0 4.3774999982 2.9408406058 -0.1768569451 0 2.7207559498 4.2183475207 -0.3779581504 0 -3.5617654069 -0.298956117 -0.5776990574 0 -4.7518869323 0.2849842463 -0.158182391 0 -3.4160695069 -1.6844025826 -0.6183310682 0 -5.816536712 -0.5244821616 0.2326620991 0 -4.4738812161 -2.496417199 -0.2205435283 0 -5.6624114483 -1.9062742642 0.200735634 0 4.3564565089 -2.4229395737 1.6835401288 0 4.3749786507 1.1299738793 1.8123079679 0 2.7186827283 1.5324092274 2.3181004582 0 4.6012844303 -2.1824820943 -0.687032203 0 2.8351249505 -2.0562004177 -0.93008763 0 1.4760356409 -3.0955679072 0.863922723 0 2.2464631563 -3.5305013126 2.4060767382 0 2.8320178739 -4.2442075065 0.8943091191 0 0.6115886453 -0.522788234 2.0736630305 0 -0.5050832852 1.0767734919 -2.4507167227 0 -1.7472975654 -0.3381508233 1.4018290015 0 5.3325041706 2.4443667573 -0.2466866831 0 2.0910305736 5.0343460005 -0.6981585321 0 -4.8401526922 1.3644829793 -0.1394541614 0 -2.4862376293 -2.1254169663 -0.9562977673 0 -6.7478094269 -0.0809428139 0.5617591982 0 -4.3740433622 -3.5742071963 -0.2476888352