Gaussian 16 GINC-BELVIS9 PAULAPLA Optimization ipconazole_RSR CONF99 octanol EM64L-G16RevC.01 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616934/Gau-7616.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616934/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF99/op #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 ipconazole_RSR CONF99 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 45 46 47 35 16 14 14 14 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 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 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 -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 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7348 1.4149 0.963 1.3353 1.4433 1.3353 1.3087 1.3111 1.347 1.5402 1.5395 1.5322 1.5385 1.536 1.0972 1.5372 1.5263 1.0938 1.5458 1.0928 1.0897 1.0897 1.0937 1.5269 1.5279 1.0972 1.0908 1.0904 1.5027 1.0934 1.0922 1.0921 1.092 1.0881 1.0917 1.0924 1.0924 1.3912 1.3941 1.0793 1.3884 1.0834 1.3856 1.0842 1.3846 1.0818 1.3868 1.0819 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.7058 121.7947 109.5719 128.6334 102.8351 102.5208 113.2162 110.8224 102.6711 101.2006 114.4649 114.8807 103.1953 118.9999 104.9956 116.6685 106.0648 105.739 103.3484 114.9177 107.4058 114.8379 107.9189 107.9907 105.6025 111.5217 111.2305 110.6028 112.0665 105.9269 105.8582 111.3673 110.796 112.1041 110.7738 106.0316 116.067 109.5356 107.4084 109.7729 106.9142 106.6867 114.5232 107.6824 107.5542 109.7368 110.3232 106.6926 111.8651 109.4897 110.1434 108.6647 109.832 106.698 112.2334 109.8498 112.6541 106.6694 108.0049 107.1272 110.9928 111.746 111.7516 107.3752 107.2094 107.5278 121.7339 120.1318 118.1236 110.2827 123.1202 126.594 121.3697 119.8599 118.7696 121.4096 119.4391 119.1509 119.1148 120.225 120.6597 119.0849 120.2712 120.6433 114.7891 121.8458 123.3635 119.5869 119.5155 120.8971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 -49.1624 63.7459 -173.1015 -179.7322 0.21 84.8482 -152.8058 -38.1571 -95.0821 27.2639 141.9127 -0.163 179.2266 179.7741 -0.8363 -0.1964 -179.7442 0.0391 -179.3242 0.1032 179.6432 74.937 -56.1382 -174.1436 -43.6988 -174.774 67.2206 -167.8446 61.0802 -56.9252 -77.1668 48.7251 168.8935 43.1807 169.0726 -70.7589 167.0434 -67.0647 53.1037 -176.8063 61.9706 -55.307 60.0877 -61.1354 -178.413 -56.4156 -177.6388 65.0837 27.6197 -92.5694 149.4188 160.0735 39.8844 -78.1274 -82.5059 157.305 39.2932 67.601 -167.4271 -51.9245 -57.1821 67.7898 -176.7076 -174.7809 -49.809 65.6936 -26.3051 -148.3909 93.8468 -152.2481 85.6661 -32.0962 87.2633 -34.8225 -152.5848 171.7959 51.2773 -65.7534 -68.4984 170.983 53.9524 51.9507 -68.5679 174.4014 -0.8236 120.7894 -120.9899 119.9665 -118.4205 -0.1998 -122.0818 -0.4689 117.7518 58.3471 176.8389 -63.8243 -66.5034 51.9884 171.3253 178.1406 -63.3676 55.9693 173.4914 53.6617 -66.8855 -57.9709 -177.8006 61.6521 57.5296 -62.3001 177.1526 101.4047 -77.3846 -137.5973 43.6135 -21.2236 159.9872 -178.9388 1.3961 -0.1261 -179.7912 179.0526 -1.1885 0.2202 179.9791 -0.0464 -179.8014 179.6222 -0.1328 -0.1391 179.5792 -179.8987 -0.1804 -179.6208 0.1321 0.1331 179.886 179.712 -0.0411 -0.0052 -179.7583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2117.3635764567 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.97D-07 NBFU= 656 Berny optimization. local minimum Step number 17 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00198 0.00370 0.00381 0.00409 0.00424 0.00579 0.00746 0.00865 0.01237 0.01592 0.01700 0.02126 0.02182 0.02219 0.02224 0.02237 0.02249 0.02265 0.02272 0.02274 0.02280 0.02630 0.02647 0.03284 0.03452 0.03758 0.03934 0.04212 0.04230 0.04449 0.04513 0.04682 0.04923 0.04994 0.05220 0.05338 0.05427 0.05467 0.05502 0.05558 0.05603 0.05670 0.05745 0.06000 0.06371 0.06482 0.07157 0.07257 0.07701 0.08187 0.09284 0.09877 0.10318 0.12229 0.12872 0.13391 0.15285 0.15627 0.15812 0.15961 0.15994 0.15998 0.16000 0.16001 0.16002 0.16003 0.16008 0.16016 0.16072 0.16109 0.16484 0.17746 0.18453 0.19815 0.20558 0.21572 0.22003 0.22129 0.23402 0.23670 0.24865 0.24994 0.25045 0.25614 0.25974 0.26546 0.26962 0.27810 0.28648 0.29281 0.29601 0.29699 0.30066 0.30552 0.32077 0.32510 0.33202 0.34057 0.34358 0.34372 0.34447 0.34527 0.34541 0.34551 0.34557 0.34592 0.34627 0.34729 0.34756 0.34829 0.34845 0.34897 0.35323 0.35567 0.35626 0.35773 0.35787 0.35929 0.36148 0.36364 0.40222 0.41292 0.43080 0.43310 0.47055 0.47533 0.48021 0.49357 0.50449 0.52935 0.54835 0.56158 0.59309 0.64068 -3.29252937e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.85979 2.02032 1.91419 1.86464 1.91703 1.87290 1.86773 1.99722 1.87931 1.87903 1.90509 1.91588 1.88391 1.95340 1.90709 1.90944 1.90268 1.91810 1.87125 1.94754 1.91592 1.95658 1.87009 1.88770 1.88281 1.93380 1.94777 1.93925 1.88214 1.87674 1.88132 2.12033 2.09965 2.06272 1.92555 2.14214 2.21549 2.11887 2.08866 2.07566 2.11871 2.08586 2.07861 2.07333 2.10587 2.10398 2.07360 2.10635 2.10323 1.99942 2.12746 2.15628 2.08270 2.08135 2.11913 -0.88869 1.09312 -3.04512 -3.11689 0.00039 1.52109 -2.64092 -0.61370 -1.59111 0.53007 2.55728 -0.00022 3.13931 3.11490 -0.02874 -0.00044 -3.13507 -0.00004 -3.13948 0.00032 3.13481 1.32670 -0.97542 -3.02103 -0.75407 -3.05619 1.18139 -2.92920 1.05186 -0.99375 -1.38548 0.81619 2.90321 0.72339 2.92507 -1.27110 2.89348 -1.18803 0.89898 -3.12193 1.05429 -1.00732 1.01950 -1.08746 3.13410 -1.02472 -3.13168 1.08989 0.49665 -1.58781 2.62790 2.81757 0.73311 -1.33436 -1.41036 2.78836 0.72089 1.18198 -2.92066 -0.90221 -1.00903 1.17152 -3.09322 -3.07009 -0.88954 1.12890 -0.42079 -2.55757 1.66985 -2.62733 1.51908 -0.53668 1.55150 -0.58527 -2.64104 3.06974 0.96056 -1.08319 -1.11387 3.06014 1.01639 0.99515 -1.11403 3.12541 -0.04717 2.07477 -2.13170 2.04188 -2.11937 -0.04265 -2.16563 -0.04370 2.03302 1.05763 3.12815 -1.06283 -1.12146 0.94907 3.04127 3.13730 -1.07536 1.01684 3.03392 0.93627 -1.16406 -1.01025 -3.10790 1.07496 1.01744 -1.08021 3.10265 1.79692 -1.31026 -2.37453 0.80147 -0.32836 2.84764 -3.10639 0.03654 0.00150 -3.13875 3.10761 -0.03491 -0.00070 3.13996 0.00038 -3.14007 3.14064 0.00020 -0.00195 3.13730 3.14057 -0.00336 3.14129 -0.00315 -0.00145 3.13730 -3.14051 0.00392 0.00341 -3.13534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001262 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.759562e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7713 1.4418 0.9645 1.3604 1.4562 1.3448 1.3218 1.3261 1.3614 1.5498 1.5483 1.5378 1.5464 1.5444 1.0967 1.548 1.5354 1.0935 1.5541 1.0934 1.0911 1.0913 1.0943 1.5359 1.5375 1.0973 1.0901 1.0895 1.5112 1.0942 1.0927 1.0946 1.0951 1.0903 1.0946 1.0949 1.095 1.3981 1.401 1.0786 1.3953 1.0849 1.3926 1.0851 1.3894 1.0832 1.3916 1.0832 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.7543 121.8593 109.3899 128.7335 102.8667 102.8583 113.3781 111.1025 101.6926 101.4963 114.607 115.0376 103.3709 118.9927 104.0801 117.1462 106.277 105.6595 103.7318 115.14 106.5908 114.7004 108.3596 107.8742 105.5255 110.7558 111.2294 110.3576 112.3633 106.6794 106.1275 111.0581 110.1095 112.3911 110.646 106.5589 115.7567 109.675 106.8345 109.8381 107.3092 107.0134 114.43 107.6776 107.6603 109.1542 109.771 107.9421 111.9215 109.2672 109.4023 109.0152 109.9005 107.2159 111.5856 109.7743 112.1036 107.1484 108.1569 107.8775 110.7982 111.5988 111.1104 107.839 107.5298 107.792 121.486 120.3006 118.185 110.3263 122.7341 126.9396 121.4023 119.6712 118.9265 121.3934 119.5112 119.0954 118.7926 120.658 120.5494 118.8082 120.6855 120.5061 114.5588 121.8942 123.5457 119.3297 119.252 121.4181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 -50.8978 62.6531 -174.4509 -178.5854 0.0272 87.1702 -151.2953 -35.1413 -91.152 30.3825 146.5364 -0.0179 179.8694 178.4714 -1.6412 -0.0285 -179.6283 0.0005 -179.881 0.0183 179.6107 76.0203 -55.8836 -173.0862 -43.2013 -175.1052 67.6922 -167.8236 60.2725 -56.9301 -79.3806 46.7662 166.343 41.451 167.5978 -72.8253 165.7833 -68.0699 51.507 -178.8635 60.4162 -57.7083 58.4214 -62.2989 179.5766 -58.7 -179.4203 62.4552 28.4466 -90.9857 150.557 161.4274 41.9951 -76.4622 -80.8162 159.7515 41.2942 67.7047 -167.358 -51.7101 -57.8337 67.1037 -177.2485 -175.9234 -50.9861 64.6618 -24.119 -146.5471 95.6653 -150.544 87.0279 -30.7597 88.8851 -33.543 -151.3306 175.884 55.0386 -62.0601 -63.8195 175.3351 58.2364 57.0188 -63.8266 179.0747 -2.6909 118.8873 -122.1245 117.0047 -121.4172 -2.429 -124.0683 -2.4901 116.4981 60.579 179.2116 -60.9135 -64.2743 54.3583 174.2331 179.7339 -61.6335 58.2414 173.8212 53.6345 -66.7054 -57.8913 -178.0781 61.582 58.287 -61.8997 177.7604 102.9515 -75.0771 -136.057 45.9143 -18.8186 163.1527 -177.9825 2.0949 0.0865 -179.8361 178.0519 -2.0018 -0.0409 179.9055 0.0217 -179.9121 179.9449 0.0111 -0.1113 179.7541 179.9421 -0.1924 179.9824 -0.1808 -0.0837 179.7531 -179.9382 0.2248 0.1961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0591388801 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.833602 0.000000 8.608015 3.634731 0.000000 7.655749 4.412098 1.335274 0.000000 9.280758 5.703090 2.171576 2.237278 0.000000 8.242012 1.414903 2.503318 3.269725 4.445941 0.000000 8.870149 2.468218 3.085692 3.999143 4.476622 1.540157 0.000000 6.727220 2.433218 3.060809 3.219740 4.755968 1.539482 2.379752 0.000000 8.281136 2.986674 4.350732 4.989422 5.670734 2.412633 1.538485 2.459913 0.000000 6.840245 2.975666 4.334354 4.601951 5.807964 2.413656 2.456775 1.537210 1.545806 0.000000 10.406127 3.103112 3.795459 4.969108 4.968623 2.650533 1.536031 3.847414 2.616798 3.864228 0.000000 8.802297 2.302311 1.443332 2.428376 3.577384 1.532191 2.583459 2.588906 3.827911 3.829858 3.234264 0.000000 6.023636 2.908881 3.789079 3.603548 5.589188 2.584445 3.803155 1.526257 3.812953 2.581377 5.166453 3.215791 0.000000 11.156434 3.084274 4.949588 6.132545 6.370726 3.318422 2.598478 4.570412 3.181660 4.398672 1.526914 4.030190 5.676270 0.000000 11.007523 4.554882 4.709710 5.799437 5.311147 3.934304 2.502693 4.849767 3.156051 4.598525 1.527907 4.509903 6.304087 2.498886 0.000000 4.521182 4.362255 4.754008 4.208026 6.193997 3.902039 4.878016 2.509135 4.615921 3.150617 6.354258 4.514031 1.502672 6.965123 7.310093 0.000000 9.508419 4.596811 1.335302 2.181871 1.311086 3.431346 3.470713 4.091236 4.835318 5.134407 3.814505 2.504552 5.028964 5.144897 4.369893 5.910263 0.000000 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7.122359 4.288828 9.510542 9.501922 2.786371 8.016668 2.390723 2.389811 1.384639 1.386783 6.807987 0.000000 8.641774 3.350946 2.680142 3.475196 3.628524 2.109581 1.097171 2.583000 2.122482 2.831386 2.116002 2.738532 4.063534 3.486321 2.592876 4.937157 2.812994 5.869814 5.252309 6.897298 6.374273 3.899961 7.106777 0.000000 6.454949 3.341046 2.663772 2.557012 3.976255 2.138673 2.650206 1.093830 2.901522 2.143395 4.127213 2.754306 2.134760 5.137244 4.911858 2.667059 3.557741 3.770212 2.886865 4.743607 4.069453 3.396268 4.853321 2.373330 0.000000 8.948014 3.018426 5.149654 5.888647 6.599605 2.943986 2.189665 3.204412 1.092781 2.184611 2.772472 4.393627 4.352254 2.777046 3.352328 5.239160 5.654170 5.541087 6.182769 6.668154 7.214198 6.663483 7.416278 3.025511 3.854478 0.000000 8.430689 4.055251 4.883478 5.458603 5.834231 3.335028 2.183707 3.230247 1.089704 2.200596 3.036392 4.620504 4.629986 3.756321 3.030941 5.209919 5.147001 5.620109 5.828102 6.534263 6.715450 5.952946 7.023731 2.342770 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3.620359 3.673354 2.391086 3.747112 3.816729 2.530639 3.745304 3.403394 3.439458 3.655137 2.688871 0.000000 10.966302 3.424861 5.649445 6.774454 7.042553 3.729066 2.896588 4.725728 2.927851 4.214536 2.189539 4.740410 5.821227 1.094615 2.811247 6.978184 5.865148 7.400030 7.908865 8.614509 9.057921 7.469247 9.356197 3.839540 5.377866 2.218282 3.400420 5.072771 4.331434 3.065399 4.452602 5.493976 6.327131 5.573781 2.992111 0.000000 12.236862 4.074645 5.609438 6.903906 6.809158 4.312442 3.536418 5.638720 4.202743 5.506351 2.167041 4.797625 6.747402 1.095057 2.704166 8.049473 5.566896 8.678049 8.855010 9.943488 10.097894 7.468401 10.574858 4.281907 6.142511 3.788090 4.619935 6.382469 5.785430 2.473692 4.146523 5.606443 7.008708 6.591820 4.016851 1.761868 0.000000 11.032679 2.447955 4.821871 6.020583 6.489423 3.087130 2.904974 4.436177 3.571381 4.499620 2.192657 3.678308 5.296652 1.090258 3.479896 6.677339 5.197182 7.285858 7.599690 8.616876 8.884333 6.848637 9.318706 3.881908 5.137220 3.141505 4.357676 5.519660 4.617226 2.483672 3.163182 4.281179 5.530956 5.009696 2.433227 1.769358 1.766585 0.000000 12.142920 5.286167 5.382281 6.582408 5.799399 4.802740 3.479116 5.873629 4.200710 5.665509 2.181119 5.199698 7.291599 2.748194 1.094597 8.373722 4.840071 9.129610 8.866920 10.228783 9.991109 6.729191 10.606389 3.610492 5.968737 4.260825 4.081782 6.221276 6.312067 2.463628 4.742919 6.245000 7.575485 7.478795 5.320204 3.150810 2.479033 3.735634 0.000000 10.785307 5.064639 4.380982 5.379755 4.507610 4.145401 2.729401 4.897811 3.470527 4.752732 2.191359 4.558170 6.402877 3.481908 1.094876 7.296613 3.769299 8.134369 7.586458 9.116500 8.624863 5.378368 9.321944 2.360569 4.728403 3.969709 3.161046 5.097146 5.617441 2.499205 4.433292 5.643201 6.699883 6.814166 5.177260 3.822933 3.717955 4.343529 1.769511 0.000000 10.884250 4.890839 5.450422 6.471361 6.048170 4.341818 2.827525 5.046181 2.911124 4.440732 2.185329 5.205513 6.511344 2.782771 1.094976 7.403408 5.173063 7.980328 7.960268 8.986703 8.967448 6.727942 9.424301 3.035145 5.197642 2.962068 2.537117 4.863711 5.055562 3.059804 5.075017 6.220121 7.023716 6.682156 4.681370 2.634312 3.058120 3.810786 1.766105 1.769288 0.000000 10.610771 4.658693 2.130869 3.234410 2.154333 3.626996 3.332885 4.595396 4.800606 5.419712 3.192803 2.848543 5.708441 4.505179 3.625682 6.771936 1.078590 7.978906 6.813732 9.042332 8.020370 3.158974 9.041623 2.793960 4.220200 5.481969 5.070474 5.918418 6.307031 2.386016 2.618693 3.761931 5.461344 6.296450 5.318246 5.357509 4.810073 4.716998 3.985230 3.167631 4.612846 0.000000 4.876713 4.774001 6.541824 6.341408 8.211093 4.854159 5.689515 3.651687 4.939794 3.489036 7.050342 5.875484 2.746603 7.237106 8.027507 2.152488 7.685305 1.084862 3.388922 2.141995 3.871881 7.416750 3.376460 6.083957 4.284202 5.114856 5.592886 3.552357 2.817377 7.575496 6.740679 5.620436 3.620510 2.413871 4.463516 6.962459 8.325084 6.882627 9.017935 8.205556 7.843502 8.233046 0.000000 4.877068 5.287563 4.132237 3.138039 5.048302 4.389513 5.281036 3.193914 5.430783 4.225852 6.717443 4.458770 2.722180 7.666930 7.547356 2.153540 5.130293 3.387606 1.085083 3.872214 2.141562 3.867242 3.377962 4.938489 2.627892 6.282939 5.877410 4.052795 4.715234 6.765854 5.542855 4.210884 2.580798 3.748552 5.672235 7.894883 8.647313 7.460052 8.532703 7.203165 7.803185 6.077601 4.290171 0.000000 2.873396 7.127709 8.244683 7.735133 9.547215 6.949725 7.622534 5.519178 6.741174 5.246783 9.085376 7.889097 4.696510 9.446773 9.853665 3.417232 9.306121 2.159046 3.870322 1.083174 3.405912 8.600375 2.152554 7.780055 5.780638 7.055971 7.107865 4.812346 4.789033 9.636535 8.859698 7.638886 5.427666 4.718891 6.839851 9.109941 10.539429 9.214430 10.908124 9.863248 9.579631 9.986163 2.472430 4.955376 0.000000 2.873015 7.482950 6.497947 5.423999 7.011485 6.634342 7.324398 5.228545 7.112061 5.766223 8.831345 6.898029 4.682480 9.782570 9.468731 3.417888 7.336553 3.870202 2.156864 3.405242 1.083150 5.818566 2.154104 6.922124 4.686588 7.947498 7.337370 5.196167 6.105619 9.014788 7.985545 6.668713 4.795423 5.523390 7.686012 9.844435 10.798300 9.655690 10.512587 9.047924 9.549673 8.297748 4.955006 2.473048 4.298079 0.000000 8.242343 6.525375 3.138183 2.102412 2.154728 5.256651 5.634777 5.014906 6.533283 6.168397 6.516574 4.487590 5.458649 7.872629 6.979362 5.709205 3.143791 7.048390 4.897044 7.630783 5.679820 1.079503 7.020104 4.796810 4.055697 7.538550 6.728387 6.133820 7.080781 6.096123 5.171539 4.668600 4.972020 6.482133 7.201877 8.465309 8.525334 7.892139 7.696955 6.258454 7.623798 4.172986 7.796401 3.853657 8.702610 5.452568 0.000000 C18H24ClN3O 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3938190 0.1215404 0.1044371 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.6807028908 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586113355 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.0336245893 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0587841243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.2371185488 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588318550 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.3421763822 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0587485538 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.3587026524 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588406987 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.5158898658 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588384562 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.4274936432 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588201746 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.4816051560 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588237481 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.5075908845 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588264796 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.3874980917 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588195763 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.3875669664 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588207083 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.4394186031 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588263028 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.4332732480 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588248416 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.4464110562 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588233385 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.4115614500 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588188651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.4076877801 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588176988 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= 658 RedAO= T EigKep= 1.16D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.81D-07 NBFU= 656 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.76013413741 -1400.02304141912 -0.262907281710 -1400.37079333956 -0.347751920439 -1400.38854235063 -0.017749011076 -1400.39911576533 -0.010573414691 -1400.39952797892 -0.000412213598 -1400.39958256149 -0.000054582563 -1400.39958603673 -0.000003475241 -1400.39958627778 -0.000000241049 -1400.39958632047 -0.000000042697 -1400.39958632284 -0.000000002361 -1400.39958632319 -0.000000000355 -1400.39958632326 -0.000000000073 -1400.39958632299 0.000000000271 -1400.39958632312 -0.000000000127 -1400.39958632 15 1.395720295435e+03 -7.513417778543e+03 2.599999630843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. -1.72644964e+00 -1.58520612e+00 -2.25744863e-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 45 46 47 17 8 7 7 7 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 1 1 1 1 1 1 1 0.012986291 0.005915704 -0.006463358 -0.005612658 0.004101905 0.012636703 -0.010245795 0.002683670 0.005482238 0.016058976 0.007721440 0.006989038 0.000487622 -0.010234285 -0.012153635 0.004565665 -0.006589505 -0.007947263 -0.001421369 -0.001613415 -0.003115839 0.003211162 -0.000355006 -0.001147813 -0.002748046 0.004179208 -0.003789790 0.001433153 0.005364342 -0.002267837 -0.000603400 -0.003353284 0.000751293 -0.003404408 -0.000587058 0.007790613 0.000922229 -0.000905665 0.004270017 -0.002861110 0.001775846 0.003421326 -0.002025313 -0.000845683 -0.004301807 -0.000960009 -0.000577192 0.001943399 -0.017587587 -0.002061639 0.000548247 -0.002877235 0.003258422 0.002121373 -0.000604117 -0.005221178 -0.000565070 0.000130350 0.005074080 0.000678802 0.002682606 -0.003680013 -0.002141717 0.014931762 -0.005102762 -0.007685304 -0.006701846 -0.002963127 0.003094361 0.000323877 -0.000650417 0.001254542 -0.000375833 -0.000644268 0.000913563 -0.000254623 -0.000353376 0.000986903 -0.000132922 -0.000307784 -0.001247871 0.001184839 0.000142439 -0.000829370 -0.000036079 -0.000142427 0.001349973 0.001214714 -0.000243407 0.000144908 -0.000779609 0.001083258 -0.000775041 0.000396106 0.001657741 -0.000333798 -0.000117037 -0.000656120 -0.000068408 -0.001252190 0.000360721 -0.000206404 -0.000966317 0.001270604 0.000855960 0.000420993 0.001539186 -0.000743669 -0.001922652 -0.001218151 -0.000456936 0.001726942 0.000105695 0.001435703 -0.001913212 -0.000832902 0.000435710 0.001445040 -0.000841476 -0.000969407 0.000074750 0.002020881 -0.000057481 0.000008116 0.001049684 0.000537068 -0.000984369 0.000412760 0.000606326 -0.000306487 -0.000616781 0.000014935 0.000733218 0.001050706 -0.000193583 0.001121706 -0.000195121 -0.000646080 0.000634104 0.000023751 -0.000155522 0.017587587 0.004162981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40310365886 -1400.40310542782 -0.000001768966 -1400.40310543497 -0.000000007145 -1400.40310544778 -0.000000012814 -1400.40310544868 -0.000000000901 -1400.40310544882 -0.000000000136 -1400.40310544885 -0.000000000033 -1400.40310544886 -0.000000000004 -1400.40310545 8 1.395091309929e+03 -7.478945425388e+03 2.583107818193e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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) PT213663.300S Sun Sep 5 11:15:49 2021 -1.61729508e+00 -1.62882846e+00 -2.43316388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.4031054 3.776E-9 3.4E-6 0.6495462,-0.9949162,0.34537,-7.0853052,0.186665,-1.6383062 C01 [X(C18H24Cl1N3O1)] -2.1574047 0.6083979 0.5508044 -0.000006701 0.000001117 0.000005297 -0.000003249 -0.000006371 0.000000216 0.000004608 -0.000009467 0.000010523 0.000000285 0.000009444 -0.000004326 0.000005590 -0.000002282 -0.000008656 0.000000699 -0.000002951 -0.000001127 -0.000001051 -0.000003065 -0.000003703 0.000002668 0.000002802 0.000003674 -0.000002182 0.000005816 0.000002912 -0.000000365 -0.000002904 -0.000000645 0.000000305 -0.000002515 -0.000000568 0.000001879 0.000003862 -0.000005184 -0.000004082 -0.000002519 -0.000003621 0.000001691 -0.000001896 -0.000000753 0.000001992 0.000000142 0.000001442 -0.000000098 0.000000587 0.000000902 -0.000011278 0.000009489 -0.000002266 -0.000000291 0.000002121 0.000003597 0.000000874 0.000000785 -0.000001699 -0.000005289 -0.000000934 0.000004599 -0.000004792 0.000001955 0.000003765 0.000007504 -0.000005391 -0.000004352 0.000010459 0.000008185 -0.000004137 -0.000001739 0.000002748 -0.000000302 -0.000002225 0.000000882 -0.000000067 -0.000000862 -0.000001440 0.000001226 -0.000000239 -0.000000864 -0.000000066 0.000000109 0.000002756 0.000001657 -0.000001650 -0.000000242 0.000003505 0.000001119 -0.000001665 -0.000001933 0.000000744 -0.000002661 -0.000000240 0.000000373 -0.000003351 0.000000183 0.000001104 0.000000643 0.000002331 -0.000000789 -0.000000013 0.000001441 0.000004206 -0.000001266 -0.000001154 -0.000001377 -0.000001484 0.000000367 -0.000000237 -0.000003694 -0.000000264 0.000000438 -0.000002829 0.000000104 -0.000000236 -0.000000956 -0.000001088 0.000000929 0.000000004 -0.000001395 0.000000106 0.000000404 -0.000000633 0.000002786 -0.000002526 -0.000001727 -0.000001788 0.000000518 0.000002207 0.000000256 0.000001874 -0.000000683 -0.000002191 0.000002523 0.000003308 0.000000092 0.000002703 0.000000009 0.000001894 0.000001928 -0.000002679 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS9 PAULAPLA Optimization ipconazole_RSR CONF99 octanol EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF99 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 45 46 47 35 16 14 14 14 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 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 1 1 14.2400000 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 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 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/ipconazole_RSR/octanol/CONF99/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 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7713 1.4418 0.9645 1.3604 1.4562 1.3448 1.3218 1.3261 1.3614 1.5498 1.5483 1.5378 1.5464 1.5444 1.0967 1.548 1.5354 1.0935 1.5541 1.0934 1.0911 1.0913 1.0943 1.5359 1.5375 1.0973 1.0901 1.0895 1.5112 1.0942 1.0927 1.0946 1.0951 1.0903 1.0946 1.0949 1.095 1.3981 1.401 1.0786 1.3953 1.0849 1.3926 1.0851 1.3894 1.0832 1.3916 1.0832 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.7543 121.8593 109.3899 128.7335 102.8667 102.8583 113.3781 111.1025 101.6926 101.4963 114.607 115.0376 103.3709 118.9927 104.0801 117.1462 106.277 105.6595 103.7318 115.14 106.5908 114.7004 108.3596 107.8742 105.5255 110.7558 111.2294 110.3576 112.3633 106.6794 106.1275 111.0581 110.1095 112.3911 110.646 106.5589 115.7567 109.675 106.8345 109.8381 107.3092 107.0134 114.43 107.6776 107.6603 109.1542 109.771 107.9421 111.9215 109.2672 109.4023 109.0152 109.9005 107.2159 111.5856 109.7743 112.1036 107.1484 108.1569 107.8775 110.7982 111.5988 111.1104 107.839 107.5298 107.792 121.486 120.3006 118.185 110.3263 122.7341 126.9396 121.4023 119.6712 118.9265 121.3934 119.5112 119.0954 118.7926 120.658 120.5494 118.8082 120.6855 120.5061 114.5588 121.8942 123.5457 119.3297 119.252 121.4181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 -50.8978 62.6531 -174.4509 -178.5854 0.0272 87.1702 -151.2953 -35.1413 -91.152 30.3825 146.5364 -0.0179 179.8694 178.4714 -1.6412 -0.0285 -179.6283 0.0005 -179.881 0.0183 179.6107 76.0203 -55.8836 -173.0862 -43.2013 -175.1052 67.6922 -167.8236 60.2725 -56.9301 -79.3806 46.7662 166.343 41.451 167.5978 -72.8253 165.7833 -68.0699 51.507 -178.8635 60.4162 -57.7083 58.4214 -62.2989 179.5766 -58.7 -179.4203 62.4552 28.4466 -90.9857 150.557 161.4274 41.9951 -76.4622 -80.8162 159.7515 41.2942 67.7047 -167.358 -51.7101 -57.8337 67.1037 -177.2485 -175.9234 -50.9861 64.6618 -24.119 -146.5471 95.6653 -150.544 87.0279 -30.7597 88.8851 -33.543 -151.3306 175.884 55.0386 -62.0601 -63.8195 175.3351 58.2364 57.0188 -63.8266 179.0747 -2.6909 118.8873 -122.1245 117.0047 -121.4172 -2.429 -124.0683 -2.4901 116.4981 60.579 179.2116 -60.9135 -64.2743 54.3583 174.2331 179.7339 -61.6335 58.2414 173.8212 53.6345 -66.7054 -57.8913 -178.0781 61.582 58.287 -61.8997 177.7604 102.9515 -75.0771 -136.057 45.9143 -18.8186 163.1527 -177.9825 2.0949 0.0865 -179.8361 178.0519 -2.0018 -0.0409 179.9055 0.0217 -179.9121 179.9449 0.0111 -0.1113 179.7541 179.9421 -0.1924 179.9824 -0.1808 -0.0837 179.7531 -179.9382 0.2248 0.1961 -179.6409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00106 0.00233 0.00271 0.00307 0.00339 0.00396 0.00420 0.00680 0.00883 0.00940 0.01582 0.01733 0.01752 0.01850 0.01973 0.02042 0.02251 0.02406 0.02532 0.02652 0.02866 0.02885 0.03471 0.03638 0.03781 0.03863 0.03926 0.04072 0.04122 0.04249 0.04300 0.04318 0.04400 0.04523 0.04545 0.04587 0.04621 0.04792 0.04839 0.05017 0.05119 0.05278 0.05655 0.05787 0.06218 0.06295 0.06563 0.07242 0.07332 0.07829 0.08367 0.08782 0.09401 0.10954 0.11212 0.11396 0.11502 0.11731 0.11757 0.11797 0.11871 0.12144 0.12555 0.12585 0.13391 0.14070 0.14317 0.14793 0.15022 0.15332 0.15863 0.16565 0.17937 0.18286 0.18588 0.18757 0.18985 0.19308 0.19831 0.20044 0.20300 0.21879 0.22172 0.22460 0.23483 0.24593 0.24778 0.25551 0.25795 0.26697 0.26909 0.27943 0.28479 0.29149 0.29229 0.30175 0.31461 0.31598 0.31991 0.32405 0.32534 0.32736 0.32827 0.32935 0.32975 0.33066 0.33266 0.33424 0.33602 0.33720 0.33882 0.33931 0.33998 0.34165 0.34785 0.35174 0.35383 0.35635 0.35692 0.35924 0.36071 0.36899 0.37364 0.39700 0.40624 0.40817 0.41692 0.44710 0.46095 0.46226 0.49844 0.50175 0.52151 0.55700 Angle between quadratic step and forces= 75.21 degrees. 1 2 0.00052599 0.00000015 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34732 2.72456 1.82273 2.57077 2.75183 2.54134 2.49777 2.50601 2.57261 2.92866 2.92583 2.90593 2.92236 2.91843 2.07243 2.92537 2.90142 2.06647 2.93681 2.06625 2.06189 2.06226 2.06799 2.90238 2.90549 2.07364 2.05995 2.05890 2.85579 2.06766 2.06481 2.06852 2.06936 2.06029 2.06849 2.06902 2.06920 2.64200 2.64743 2.03824 2.63675 2.05009 2.63162 2.05051 2.62554 2.04690 2.62978 2.04686 2.03996 1.91557 2.12685 1.90921 2.24682 1.79536 1.79522 1.97882 1.93910 1.77487 1.77145 2.00027 2.00779 1.80416 2.07681 1.81654 2.04459 1.85488 1.84411 1.81046 2.00957 1.86036 2.00190 1.89123 1.88276 1.84177 1.93305 1.94132 1.92610 1.96111 1.86191 1.85227 1.93833 1.92177 1.96159 1.93114 1.85980 2.02034 1.91419 1.86461 1.91704 1.87290 1.86774 1.99718 1.87933 1.87903 1.90510 1.91586 1.88395 1.95340 1.90707 1.90943 1.90267 1.91813 1.87127 1.94754 1.91592 1.95658 1.87009 1.88769 1.88282 1.93379 1.94777 1.93924 1.88215 1.87675 1.88133 2.12033 2.09964 2.06272 1.92556 2.14211 2.21551 2.11887 2.08866 2.07566 2.11871 2.08586 2.07861 2.07332 2.10588 2.10398 2.07359 2.10636 2.10323 1.99943 2.12745 2.15628 2.08270 2.08134 2.11915 -0.88833 1.09350 -3.04474 -3.11690 0.00047 1.52141 -2.64060 -0.61333 -1.59090 0.53027 2.55754 -0.00031 3.13931 3.11491 -0.02864 -0.00050 -3.13511 0.00001 -3.13952 0.00032 3.13480 1.32680 -0.97535 -3.02092 -0.75400 -3.05616 1.18145 -2.92907 1.05195 -0.99362 -1.38545 0.81622 2.90323 0.72346 2.92513 -1.27104 2.89346 -1.18804 0.89897 -3.12176 1.05446 -1.00720 1.01965 -1.08732 3.13420 -1.02451 -3.13147 1.09005 0.49649 -1.58800 2.62772 2.81744 0.73295 -1.33452 -1.41051 2.78819 0.72072 1.18167 -2.92095 -0.90251 -1.00939 1.17118 -3.09357 -3.07044 -0.88988 1.12856 -0.42096 -2.55773 1.66967 -2.62749 1.51892 -0.53686 1.55134 -0.58544 -2.64122 3.06976 0.96061 -1.08315 -1.11386 3.06017 1.01642 0.99517 -1.11398 3.12544 -0.04696 2.07498 -2.13147 2.04212 -2.11913 -0.04239 -2.16540 -0.04346 2.03327 1.05730 3.12783 -1.06314 -1.12180 0.94873 3.04094 3.13695 -1.07571 1.01650 3.03375 0.93610 -1.16423 -1.01039 -3.10805 1.07481 1.01730 -1.08035 3.10250 1.79684 -1.31034 -2.37464 0.80136 -0.32845 2.84755 -3.10638 0.03656 0.00151 -3.13873 3.10759 -0.03494 -0.00071 3.13994 0.00038 -3.14006 3.14063 0.00019 -0.00194 3.13730 3.14058 -0.00336 3.14128 -0.00316 -0.00146 3.13728 -3.14051 0.00392 0.00342 -3.13532 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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2.90592 2.92238 2.91843 2.07242 2.92536 2.90141 2.06646 2.93680 2.06624 2.06189 2.06227 2.06799 2.90238 2.90549 2.07364 2.05996 2.05891 2.85580 2.06767 2.06482 2.06852 2.06936 2.06029 2.06849 2.06902 2.06921 2.64200 2.64743 2.03823 2.63675 2.05009 2.63161 2.05051 2.62555 2.04691 2.62979 2.04686 2.03996 1.91552 2.12687 1.90922 2.24679 1.79536 1.79522 1.97878 1.93911 1.77484 1.77145 2.00030 2.00780 1.80417 2.07678 1.81656 2.04458 1.85489 1.84412 1.81045 2.00960 1.86034 2.00187 1.89124 1.88279 1.84177 1.93306 1.94130 1.92610 1.96111 1.86193 1.85228 1.93834 1.92175 1.96162 1.93112 1.85979 2.02032 1.91419 1.86463 1.91702 1.87290 1.86774 1.99721 1.87929 1.87905 1.90509 1.91588 1.88392 1.95341 1.90711 1.90943 1.90267 1.91810 1.87125 1.94753 1.91591 1.95657 1.87009 1.88771 1.88283 1.93381 1.94777 1.93924 1.88215 1.87674 1.88132 2.12033 2.09965 2.06271 1.92555 2.14214 2.21550 2.11887 2.08866 2.07565 2.11871 2.08587 2.07860 2.07334 2.10587 2.10398 2.07361 2.10635 2.10322 1.99942 2.12745 2.15628 2.08271 2.08135 2.11912 -0.88948 1.09235 -3.04589 -3.11680 0.00040 1.52093 -2.64111 -0.61388 -1.59117 0.52998 2.55721 -0.00025 3.13931 3.11479 -0.02883 -0.00044 -3.13507 -0.00002 -3.13948 0.00030 3.13480 1.32683 -0.97529 -3.02088 -0.75397 -3.05609 1.18150 -2.92908 1.05198 -0.99361 -1.38539 0.81626 2.90331 0.72349 2.92514 -1.27100 2.89355 -1.18799 0.89906 -3.12212 1.05414 -1.00749 1.01933 -1.08760 3.13396 -1.02486 -3.13179 1.08976 0.49640 -1.58808 2.62762 2.81731 0.73283 -1.33466 -1.41062 2.78808 0.72059 1.18212 -2.92053 -0.90207 -1.00890 1.17164 -3.09309 -3.06997 -0.88943 1.12902 -0.42104 -2.55786 1.66957 -2.62757 1.51879 -0.53697 1.55123 -0.58560 -2.64135 3.06983 0.96065 -1.08311 -1.11381 3.06020 1.01645 0.99523 -1.11395 3.12548 -0.04687 2.07511 -2.13135 2.04222 -2.11899 -0.04227 -2.16528 -0.04330 2.03342 1.05779 3.12830 -1.06267 -1.12130 0.94922 3.04143 3.13745 -1.07522 1.01699 3.03400 0.93634 -1.16398 -1.01017 -3.10783 1.07503 1.01752 -1.08014 3.10272 1.79720 -1.31002 -2.37423 0.80173 -0.32808 2.84788 -3.10642 0.03651 0.00150 -3.13876 3.10764 -0.03490 -0.00070 3.13995 0.00037 -3.14007 3.14064 0.00020 -0.00195 3.13730 3.14058 -0.00335 3.14130 -0.00314 -0.00144 3.13730 -3.14052 0.00392 0.00341 -3.13533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002474 0.000526 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.129691e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.4076877801 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588176988 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.872464 0.000000 8.843439 3.661936 0.000000 7.965371 4.482883 1.360393 0.000000 9.597768 5.735429 2.192288 2.257464 0.000000 8.302703 1.441777 2.517429 3.321602 4.457669 0.000000 8.910870 2.500755 3.089444 4.040729 4.452655 1.549780 0.000000 6.768355 2.466434 3.099461 3.296903 4.792498 1.548281 2.399053 0.000000 8.241640 3.033300 4.368851 5.048479 5.652570 2.429359 1.546447 2.479551 0.000000 6.777009 3.041974 4.360494 4.666435 5.804321 2.435465 2.468456 1.548040 1.554091 0.000000 10.453232 3.132116 3.780870 4.990964 4.916510 2.665910 1.544368 3.873854 2.637411 3.891679 0.000000 8.943627 2.311283 1.456204 2.462213 3.611220 1.537750 2.598300 2.603282 3.849860 3.853787 3.246846 0.000000 6.075016 2.928549 3.867411 3.728500 5.685163 2.602753 3.828676 1.535367 3.830460 2.596188 5.198045 3.249114 0.000000 11.162025 3.099440 4.940919 6.165229 6.332428 3.332772 2.608725 4.596306 3.208013 4.439777 1.535874 4.039107 5.698620 0.000000 11.055155 4.595665 4.702373 5.821894 5.242251 3.959490 2.519515 4.886257 3.177907 4.623548 1.537522 4.535237 6.346633 2.515086 0.000000 4.564383 4.378185 4.893395 4.411219 6.369472 3.930984 4.907714 2.524600 4.609675 3.121945 6.390489 4.584897 1.511217 6.978503 7.357415 0.000000 9.753250 4.605422 1.344822 2.207708 1.326122 3.424327 3.430951 4.109359 4.804708 5.119792 3.748711 2.525813 5.097389 5.091251 4.299948 6.043382 0.000000 4.029408 5.076361 6.192952 5.792170 7.686837 4.873012 5.720345 3.483331 5.084318 3.539792 7.180993 5.750614 2.538785 7.584672 8.100446 1.398087 7.319728 0.000000 4.027854 5.356043 4.896738 4.070406 5.969514 4.622239 5.499073 3.224228 5.359394 3.965896 7.002428 4.989864 2.526427 7.819820 7.840009 1.400960 5.939295 2.401576 0.000000 2.734766 6.447501 7.254400 6.685499 8.519352 6.141626 6.874465 4.670128 6.141398 4.602865 8.373283 6.982067 3.826291 8.849890 9.168736 2.436063 8.318683 1.395309 2.787153 0.000000 2.735556 6.669902 6.171165 5.246491 6.990852 5.940555 6.687922 4.476440 6.371930 4.940041 8.217330 6.361447 3.815908 9.052318 8.935688 2.436095 7.119624 2.787062 1.392592 2.425437 0.000000 8.497479 5.602439 2.097271 1.321763 1.361367 4.333550 4.691341 4.318514 5.723276 5.504061 5.494549 3.499906 4.920717 6.834325 6.031707 5.427561 2.101296 6.787033 4.864228 7.540570 5.849447 0.000000 1.771324 7.117713 7.225392 6.436948 8.195933 6.575213 7.279433 5.055646 6.698027 5.190279 8.818596 7.222190 4.303776 9.496924 9.531498 2.793060 8.212309 2.396805 2.396590 1.389375 1.391621 7.118789 0.000000 8.719550 3.373985 2.665519 3.490853 3.585702 2.105111 1.096684 2.593176 2.131879 2.828293 2.121817 2.738518 4.086187 3.497378 2.616616 4.982268 2.757731 5.923809 5.296051 6.956642 6.423538 3.895865 7.156375 0.000000 6.557312 3.362996 2.678980 2.598706 4.002167 2.135380 2.677886 1.093528 2.940659 2.158390 4.157162 2.743819 2.140981 5.166934 4.961080 2.718500 3.567426 3.856665 2.912030 4.837802 4.115011 3.442125 4.922871 2.396648 0.000000 8.853539 3.030455 5.151687 5.934144 6.574611 2.937106 2.187583 3.199617 1.093415 2.189299 2.794188 4.393760 4.334938 2.802806 3.388115 5.188971 5.613198 5.475377 6.120240 6.579115 7.128620 6.687128 7.312050 3.032628 3.873454 0.000000 8.407703 4.102095 4.906359 5.523277 5.810430 3.356833 2.191798 3.266070 1.091103 2.212699 3.044806 4.648053 4.665861 3.768549 3.037327 5.229132 5.113443 5.651034 5.812337 6.541307 6.681572 5.986590 6.994370 2.364614 3.446093 1.752398 0.000000 6.074280 4.105111 4.858761 4.941033 5.994598 3.343751 3.220726 2.191211 2.213195 1.091303 4.660545 4.625609 3.082371 5.351524 5.139229 3.100157 5.525787 3.394367 3.696572 4.179058 4.429735 5.619706 4.621745 3.272485 2.360468 2.944601 2.385342 0.000000 6.736548 3.085399 5.168801 5.471904 6.787198 2.979203 3.229915 2.181486 2.193642 1.094331 4.494313 4.434226 2.668692 4.702722 5.328594 3.137438 6.037172 3.180718 4.258500 4.307096 5.160991 6.425567 5.161442 3.801445 3.025200 2.320727 2.921528 1.751920 0.000000 10.867451 3.340551 3.271662 4.592340 4.344142 2.829452 2.137938 4.201996 3.532337 4.578186 1.097325 2.843321 5.422635 2.136799 2.134340 6.694172 3.093442 7.633405 7.197479 8.849815 8.470917 5.033787 9.204072 2.434474 4.367521 3.793875 3.979638 5.352911 5.225145 0.000000 10.016366 2.530576 2.067086 3.285624 3.935475 2.157069 2.855188 3.524616 4.258989 4.578317 2.944949 1.090077 4.214253 3.573266 4.281788 5.612566 2.685009 6.717160 6.075653 7.988374 7.449230 4.130103 8.286916 3.124771 3.739004 4.635889 5.040827 5.429286 5.105674 2.280138 0.000000 8.704496 2.516196 2.066456 2.593270 4.208170 2.164532 3.526561 2.872341 4.583495 4.284141 4.241885 1.089525 2.962063 4.833687 5.592098 4.307757 3.301943 5.487111 4.730076 6.726699 6.116098 3.808665 6.972861 3.722545 3.102401 5.062730 5.462589 5.050112 4.694064 3.849892 1.762689 0.000000 6.524080 3.145558 3.449072 3.178239 5.314168 2.809984 4.220413 2.159446 4.570538 3.522614 5.468700 2.896693 1.094160 6.026257 6.697578 2.135054 4.768690 3.319157 2.724043 4.501557 4.075828 4.452247 4.782080 4.386320 2.486706 5.109460 5.421529 4.025306 3.701351 5.474675 3.872082 2.312182 0.000000 6.542121 2.635717 4.582627 4.642756 6.551906 2.864731 4.111656 2.160056 3.973674 2.827061 5.339250 3.663172 1.092651 5.539889 6.585000 2.145176 5.816114 2.643431 3.406668 4.031283 4.571207 5.880522 4.798640 4.619121 3.046448 4.202837 4.919101 3.494154 2.492672 5.636424 4.458888 3.310915 1.760331 0.000000 8.795549 0.964546 4.440196 5.220237 6.421708 1.987240 2.626058 2.666917 2.668389 2.729052 3.261503 3.183828 3.165309 2.982765 4.600274 4.463739 5.314524 4.920650 5.576348 6.272687 6.802244 6.304595 7.079741 3.620359 3.673354 2.391086 3.747112 3.816729 2.530639 3.745304 3.403394 3.439458 3.655137 2.688871 0.000000 10.966302 3.424861 5.649445 6.774454 7.042553 3.729066 2.896588 4.725728 2.927851 4.214536 2.189539 4.740410 5.821227 1.094615 2.811247 6.978184 5.865148 7.400030 7.908865 8.614509 9.057921 7.469247 9.356197 3.839540 5.377866 2.218282 3.400420 5.072771 4.331434 3.065399 4.452602 5.493976 6.327131 5.573781 2.992111 0.000000 12.236862 4.074645 5.609438 6.903906 6.809158 4.312442 3.536418 5.638720 4.202743 5.506351 2.167041 4.797625 6.747402 1.095057 2.704166 8.049473 5.566896 8.678049 8.855010 9.943488 10.097894 7.468401 10.574858 4.281907 6.142511 3.788090 4.619935 6.382469 5.785430 2.473692 4.146523 5.606443 7.008708 6.591820 4.016851 1.761868 0.000000 11.032679 2.447955 4.821871 6.020583 6.489423 3.087130 2.904974 4.436177 3.571381 4.499620 2.192657 3.678308 5.296652 1.090258 3.479896 6.677339 5.197182 7.285858 7.599690 8.616876 8.884333 6.848637 9.318706 3.881908 5.137220 3.141505 4.357676 5.519660 4.617226 2.483672 3.163182 4.281179 5.530956 5.009696 2.433227 1.769358 1.766585 0.000000 12.142920 5.286167 5.382281 6.582408 5.799399 4.802740 3.479116 5.873629 4.200710 5.665509 2.181119 5.199698 7.291599 2.748194 1.094597 8.373722 4.840071 9.129610 8.866920 10.228783 9.991109 6.729191 10.606389 3.610492 5.968737 4.260825 4.081782 6.221276 6.312067 2.463628 4.742919 6.245000 7.575485 7.478795 5.320204 3.150810 2.479033 3.735634 0.000000 10.785307 5.064639 4.380982 5.379755 4.507610 4.145401 2.729401 4.897811 3.470527 4.752732 2.191359 4.558170 6.402877 3.481908 1.094876 7.296613 3.769299 8.134369 7.586458 9.116500 8.624863 5.378368 9.321944 2.360569 4.728403 3.969709 3.161046 5.097146 5.617441 2.499205 4.433292 5.643201 6.699883 6.814166 5.177260 3.822933 3.717955 4.343529 1.769511 0.000000 10.884250 4.890839 5.450422 6.471361 6.048170 4.341818 2.827525 5.046181 2.911124 4.440732 2.185329 5.205513 6.511344 2.782771 1.094976 7.403408 5.173063 7.980328 7.960268 8.986703 8.967448 6.727942 9.424301 3.035145 5.197642 2.962068 2.537117 4.863711 5.055562 3.059804 5.075017 6.220121 7.023716 6.682156 4.681370 2.634312 3.058120 3.810786 1.766105 1.769288 0.000000 10.610771 4.658693 2.130869 3.234410 2.154333 3.626996 3.332885 4.595396 4.800606 5.419712 3.192803 2.848543 5.708441 4.505179 3.625682 6.771936 1.078590 7.978906 6.813732 9.042332 8.020370 3.158974 9.041623 2.793960 4.220200 5.481969 5.070474 5.918418 6.307031 2.386016 2.618693 3.761931 5.461344 6.296450 5.318246 5.357509 4.810073 4.716998 3.985230 3.167631 4.612846 0.000000 4.876713 4.774001 6.541824 6.341408 8.211093 4.854159 5.689515 3.651687 4.939794 3.489036 7.050342 5.875484 2.746603 7.237106 8.027507 2.152488 7.685305 1.084862 3.388922 2.141995 3.871881 7.416750 3.376460 6.083957 4.284202 5.114856 5.592886 3.552357 2.817377 7.575496 6.740679 5.620436 3.620510 2.413871 4.463516 6.962459 8.325084 6.882627 9.017935 8.205556 7.843502 8.233046 0.000000 4.877068 5.287563 4.132237 3.138039 5.048302 4.389513 5.281036 3.193914 5.430783 4.225852 6.717443 4.458770 2.722180 7.666930 7.547356 2.153540 5.130293 3.387606 1.085083 3.872214 2.141562 3.867242 3.377962 4.938489 2.627892 6.282939 5.877410 4.052795 4.715234 6.765854 5.542855 4.210884 2.580798 3.748552 5.672235 7.894883 8.647313 7.460052 8.532703 7.203165 7.803185 6.077601 4.290171 0.000000 2.873396 7.127709 8.244683 7.735133 9.547215 6.949725 7.622534 5.519178 6.741174 5.246783 9.085376 7.889097 4.696510 9.446773 9.853665 3.417232 9.306121 2.159046 3.870322 1.083174 3.405912 8.600375 2.152554 7.780055 5.780638 7.055971 7.107865 4.812346 4.789033 9.636535 8.859698 7.638886 5.427666 4.718891 6.839851 9.109941 10.539429 9.214430 10.908124 9.863248 9.579631 9.986163 2.472430 4.955376 0.000000 2.873015 7.482950 6.497947 5.423999 7.011485 6.634342 7.324398 5.228545 7.112061 5.766223 8.831345 6.898029 4.682480 9.782570 9.468731 3.417888 7.336553 3.870202 2.156864 3.405242 1.083150 5.818566 2.154104 6.922124 4.686588 7.947498 7.337370 5.196167 6.105619 9.014788 7.985545 6.668713 4.795423 5.523390 7.686012 9.844435 10.798300 9.655690 10.512587 9.047924 9.549673 8.297748 4.955006 2.473048 4.298079 0.000000 8.242343 6.525375 3.138183 2.102412 2.154728 5.256651 5.634777 5.014906 6.533283 6.168397 6.516574 4.487590 5.458649 7.872629 6.979362 5.709205 3.143791 7.048390 4.897044 7.630783 5.679820 1.079503 7.020104 4.796810 4.055697 7.538550 6.728387 6.133820 7.080781 6.096123 5.171539 4.668600 4.972020 6.482133 7.201877 8.465309 8.525334 7.892139 7.696955 6.258454 7.623798 4.172986 7.796401 3.853657 8.702610 5.452568 0.000000 C18H24ClN3O 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3938190 0.1215404 0.1044371 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= 658 RedAO= T EigKep= 1.16D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.81D-07 NBFU= 656 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40310544879 -1400.40310545 1 1.395091309941e+03 -7.478945424608e+03 2.583107817402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.44D+02 7.02D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 3.86D+01 1.17D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 2.96D-01 5.45D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.39D-03 3.18D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 3.55D-06 1.93D-04. 114 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 7.01D-09 9.27D-06. 34 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 9.38D-12 2.68D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 9.69D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 856 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.228 6.351 328.453 17.908 24.582 268.007 392.747 3.551 365.744 23.224 33.763 303.544 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155563.800S Sun Sep 5 13:22:14 2021 -1.61729458e+00 -1.62882846e+00 -2.43316577e-01 3.77227898e+02 6.35078363e+00 3.28453368e+02 1.79083054e+01 2.45823259e+01 2.68007093e+02 -6.6850 0.0008 0.0014 0.0018 4.8730 13.1721 22.6139 26.7807 33.4270 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2651 26.5752 33.3740 39.6793 50.7797 70.7071 86.4375 92.9103 99.7363 120.2126 157.8105 177.8127 213.1115 233.5450 243.1325 253.9242 262.0961 283.4337 297.8696 307.5500 318.8304 323.5946 373.0639 377.6740 398.0461 407.7905 419.3056 427.3279 464.6422 529.9037 557.6405 578.9663 620.6840 641.5754 644.4506 667.1861 681.0928 691.8187 720.5766 749.1369 779.2378 796.3736 826.1468 834.0524 839.6695 861.3263 873.3406 884.0106 889.6471 899.6785 938.2025 947.7890 963.0593 967.5602 969.7212 984.0087 988.0940 994.3094 1007.7307 1025.6662 1025.8934 1029.4264 1048.5006 1087.3550 1091.5647 1104.7858 1115.3755 1120.8471 1141.4160 1145.3690 1175.5923 1179.9574 1205.3309 1208.4780 1217.7195 1222.9905 1231.8634 1236.3875 1258.9358 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF99 #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 ipconazole_RSR CONF99 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 45 46 47 35 16 14 14 14 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 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 1 1 14.2400000 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 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 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 681 A 658 A 658 1037 681 89 89 2100.4076877801 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588176988 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.872464 0.000000 8.843439 3.661936 0.000000 7.965371 4.482883 1.360393 0.000000 9.597768 5.735429 2.192288 2.257464 0.000000 8.302703 1.441777 2.517429 3.321602 4.457669 0.000000 8.910870 2.500755 3.089444 4.040729 4.452655 1.549780 0.000000 6.768355 2.466434 3.099461 3.296903 4.792498 1.548281 2.399053 0.000000 8.241640 3.033300 4.368851 5.048479 5.652570 2.429359 1.546447 2.479551 0.000000 6.777009 3.041974 4.360494 4.666435 5.804321 2.435465 2.468456 1.548040 1.554091 0.000000 10.453232 3.132116 3.780870 4.990964 4.916510 2.665910 1.544368 3.873854 2.637411 3.891679 0.000000 8.943627 2.311283 1.456204 2.462213 3.611220 1.537750 2.598300 2.603282 3.849860 3.853787 3.246846 0.000000 6.075016 2.928549 3.867411 3.728500 5.685163 2.602753 3.828676 1.535367 3.830460 2.596188 5.198045 3.249114 0.000000 11.162025 3.099440 4.940919 6.165229 6.332428 3.332772 2.608725 4.596306 3.208013 4.439777 1.535874 4.039107 5.698620 0.000000 11.055155 4.595665 4.702373 5.821894 5.242251 3.959490 2.519515 4.886257 3.177907 4.623548 1.537522 4.535237 6.346633 2.515086 0.000000 4.564383 4.378185 4.893395 4.411219 6.369472 3.930984 4.907714 2.524600 4.609675 3.121945 6.390489 4.584897 1.511217 6.978503 7.357415 0.000000 9.753250 4.605422 1.344822 2.207708 1.326122 3.424327 3.430951 4.109359 4.804708 5.119792 3.748711 2.525813 5.097389 5.091251 4.299948 6.043382 0.000000 4.029408 5.076361 6.192952 5.792170 7.686837 4.873012 5.720345 3.483331 5.084318 3.539792 7.180993 5.750614 2.538785 7.584672 8.100446 1.398087 7.319728 0.000000 4.027854 5.356043 4.896738 4.070406 5.969514 4.622239 5.499073 3.224228 5.359394 3.965896 7.002428 4.989864 2.526427 7.819820 7.840009 1.400960 5.939295 2.401576 0.000000 2.734766 6.447501 7.254400 6.685499 8.519352 6.141626 6.874465 4.670128 6.141398 4.602865 8.373283 6.982067 3.826291 8.849890 9.168736 2.436063 8.318683 1.395309 2.787153 0.000000 2.735556 6.669902 6.171165 5.246491 6.990852 5.940555 6.687922 4.476440 6.371930 4.940041 8.217330 6.361447 3.815908 9.052318 8.935688 2.436095 7.119624 2.787062 1.392592 2.425437 0.000000 8.497479 5.602439 2.097271 1.321763 1.361367 4.333550 4.691341 4.318514 5.723276 5.504061 5.494549 3.499906 4.920717 6.834325 6.031707 5.427561 2.101296 6.787033 4.864228 7.540570 5.849447 0.000000 1.771324 7.117713 7.225392 6.436948 8.195933 6.575213 7.279433 5.055646 6.698027 5.190279 8.818596 7.222190 4.303776 9.496924 9.531498 2.793060 8.212309 2.396805 2.396590 1.389375 1.391621 7.118789 0.000000 8.719550 3.373985 2.665519 3.490853 3.585702 2.105111 1.096684 2.593176 2.131879 2.828293 2.121817 2.738518 4.086187 3.497378 2.616616 4.982268 2.757731 5.923809 5.296051 6.956642 6.423538 3.895865 7.156375 0.000000 6.557312 3.362996 2.678980 2.598706 4.002167 2.135380 2.677886 1.093528 2.940659 2.158390 4.157162 2.743819 2.140981 5.166934 4.961080 2.718500 3.567426 3.856665 2.912030 4.837802 4.115011 3.442125 4.922871 2.396648 0.000000 8.853539 3.030455 5.151687 5.934144 6.574611 2.937106 2.187583 3.199617 1.093415 2.189299 2.794188 4.393760 4.334938 2.802806 3.388115 5.188971 5.613198 5.475377 6.120240 6.579115 7.128620 6.687128 7.312050 3.032628 3.873454 0.000000 8.407703 4.102095 4.906359 5.523277 5.810430 3.356833 2.191798 3.266070 1.091103 2.212699 3.044806 4.648053 4.665861 3.768549 3.037327 5.229132 5.113443 5.651034 5.812337 6.541307 6.681572 5.986590 6.994370 2.364614 3.446093 1.752398 0.000000 6.074280 4.105111 4.858761 4.941033 5.994598 3.343751 3.220726 2.191211 2.213195 1.091303 4.660545 4.625609 3.082371 5.351524 5.139229 3.100157 5.525787 3.394367 3.696572 4.179058 4.429735 5.619706 4.621745 3.272485 2.360468 2.944601 2.385342 0.000000 6.736548 3.085399 5.168801 5.471904 6.787198 2.979203 3.229915 2.181486 2.193642 1.094331 4.494313 4.434226 2.668692 4.702722 5.328594 3.137438 6.037172 3.180718 4.258500 4.307096 5.160991 6.425567 5.161442 3.801445 3.025200 2.320727 2.921528 1.751920 0.000000 10.867451 3.340551 3.271662 4.592340 4.344142 2.829452 2.137938 4.201996 3.532337 4.578186 1.097325 2.843321 5.422635 2.136799 2.134340 6.694172 3.093442 7.633405 7.197479 8.849815 8.470917 5.033787 9.204072 2.434474 4.367521 3.793875 3.979638 5.352911 5.225145 0.000000 10.016366 2.530576 2.067086 3.285624 3.935475 2.157069 2.855188 3.524616 4.258989 4.578317 2.944949 1.090077 4.214253 3.573266 4.281788 5.612566 2.685009 6.717160 6.075653 7.988374 7.449230 4.130103 8.286916 3.124771 3.739004 4.635889 5.040827 5.429286 5.105674 2.280138 0.000000 8.704496 2.516196 2.066456 2.593270 4.208170 2.164532 3.526561 2.872341 4.583495 4.284141 4.241885 1.089525 2.962063 4.833687 5.592098 4.307757 3.301943 5.487111 4.730076 6.726699 6.116098 3.808665 6.972861 3.722545 3.102401 5.062730 5.462589 5.050112 4.694064 3.849892 1.762689 0.000000 6.524080 3.145558 3.449072 3.178239 5.314168 2.809984 4.220413 2.159446 4.570538 3.522614 5.468700 2.896693 1.094160 6.026257 6.697578 2.135054 4.768690 3.319157 2.724043 4.501557 4.075828 4.452247 4.782080 4.386320 2.486706 5.109460 5.421529 4.025306 3.701351 5.474675 3.872082 2.312182 0.000000 6.542121 2.635717 4.582627 4.642756 6.551906 2.864731 4.111656 2.160056 3.973674 2.827061 5.339250 3.663172 1.092651 5.539889 6.585000 2.145176 5.816114 2.643431 3.406668 4.031283 4.571207 5.880522 4.798640 4.619121 3.046448 4.202837 4.919101 3.494154 2.492672 5.636424 4.458888 3.310915 1.760331 0.000000 8.795549 0.964546 4.440196 5.220237 6.421708 1.987240 2.626058 2.666917 2.668389 2.729052 3.261503 3.183828 3.165309 2.982765 4.600274 4.463739 5.314524 4.920650 5.576348 6.272687 6.802244 6.304595 7.079741 3.620359 3.673354 2.391086 3.747112 3.816729 2.530639 3.745304 3.403394 3.439458 3.655137 2.688871 0.000000 10.966302 3.424861 5.649445 6.774454 7.042553 3.729066 2.896588 4.725728 2.927851 4.214536 2.189539 4.740410 5.821227 1.094615 2.811247 6.978184 5.865148 7.400030 7.908865 8.614509 9.057921 7.469247 9.356197 3.839540 5.377866 2.218282 3.400420 5.072771 4.331434 3.065399 4.452602 5.493976 6.327131 5.573781 2.992111 0.000000 12.236862 4.074645 5.609438 6.903906 6.809158 4.312442 3.536418 5.638720 4.202743 5.506351 2.167041 4.797625 6.747402 1.095057 2.704166 8.049473 5.566896 8.678049 8.855010 9.943488 10.097894 7.468401 10.574858 4.281907 6.142511 3.788090 4.619935 6.382469 5.785430 2.473692 4.146523 5.606443 7.008708 6.591820 4.016851 1.761868 0.000000 11.032679 2.447955 4.821871 6.020583 6.489423 3.087130 2.904974 4.436177 3.571381 4.499620 2.192657 3.678308 5.296652 1.090258 3.479896 6.677339 5.197182 7.285858 7.599690 8.616876 8.884333 6.848637 9.318706 3.881908 5.137220 3.141505 4.357676 5.519660 4.617226 2.483672 3.163182 4.281179 5.530956 5.009696 2.433227 1.769358 1.766585 0.000000 12.142920 5.286167 5.382281 6.582408 5.799399 4.802740 3.479116 5.873629 4.200710 5.665509 2.181119 5.199698 7.291599 2.748194 1.094597 8.373722 4.840071 9.129610 8.866920 10.228783 9.991109 6.729191 10.606389 3.610492 5.968737 4.260825 4.081782 6.221276 6.312067 2.463628 4.742919 6.245000 7.575485 7.478795 5.320204 3.150810 2.479033 3.735634 0.000000 10.785307 5.064639 4.380982 5.379755 4.507610 4.145401 2.729401 4.897811 3.470527 4.752732 2.191359 4.558170 6.402877 3.481908 1.094876 7.296613 3.769299 8.134369 7.586458 9.116500 8.624863 5.378368 9.321944 2.360569 4.728403 3.969709 3.161046 5.097146 5.617441 2.499205 4.433292 5.643201 6.699883 6.814166 5.177260 3.822933 3.717955 4.343529 1.769511 0.000000 10.884250 4.890839 5.450422 6.471361 6.048170 4.341818 2.827525 5.046181 2.911124 4.440732 2.185329 5.205513 6.511344 2.782771 1.094976 7.403408 5.173063 7.980328 7.960268 8.986703 8.967448 6.727942 9.424301 3.035145 5.197642 2.962068 2.537117 4.863711 5.055562 3.059804 5.075017 6.220121 7.023716 6.682156 4.681370 2.634312 3.058120 3.810786 1.766105 1.769288 0.000000 10.610771 4.658693 2.130869 3.234410 2.154333 3.626996 3.332885 4.595396 4.800606 5.419712 3.192803 2.848543 5.708441 4.505179 3.625682 6.771936 1.078590 7.978906 6.813732 9.042332 8.020370 3.158974 9.041623 2.793960 4.220200 5.481969 5.070474 5.918418 6.307031 2.386016 2.618693 3.761931 5.461344 6.296450 5.318246 5.357509 4.810073 4.716998 3.985230 3.167631 4.612846 0.000000 4.876713 4.774001 6.541824 6.341408 8.211093 4.854159 5.689515 3.651687 4.939794 3.489036 7.050342 5.875484 2.746603 7.237106 8.027507 2.152488 7.685305 1.084862 3.388922 2.141995 3.871881 7.416750 3.376460 6.083957 4.284202 5.114856 5.592886 3.552357 2.817377 7.575496 6.740679 5.620436 3.620510 2.413871 4.463516 6.962459 8.325084 6.882627 9.017935 8.205556 7.843502 8.233046 0.000000 4.877068 5.287563 4.132237 3.138039 5.048302 4.389513 5.281036 3.193914 5.430783 4.225852 6.717443 4.458770 2.722180 7.666930 7.547356 2.153540 5.130293 3.387606 1.085083 3.872214 2.141562 3.867242 3.377962 4.938489 2.627892 6.282939 5.877410 4.052795 4.715234 6.765854 5.542855 4.210884 2.580798 3.748552 5.672235 7.894883 8.647313 7.460052 8.532703 7.203165 7.803185 6.077601 4.290171 0.000000 2.873396 7.127709 8.244683 7.735133 9.547215 6.949725 7.622534 5.519178 6.741174 5.246783 9.085376 7.889097 4.696510 9.446773 9.853665 3.417232 9.306121 2.159046 3.870322 1.083174 3.405912 8.600375 2.152554 7.780055 5.780638 7.055971 7.107865 4.812346 4.789033 9.636535 8.859698 7.638886 5.427666 4.718891 6.839851 9.109941 10.539429 9.214430 10.908124 9.863248 9.579631 9.986163 2.472430 4.955376 0.000000 2.873015 7.482950 6.497947 5.423999 7.011485 6.634342 7.324398 5.228545 7.112061 5.766223 8.831345 6.898029 4.682480 9.782570 9.468731 3.417888 7.336553 3.870202 2.156864 3.405242 1.083150 5.818566 2.154104 6.922124 4.686588 7.947498 7.337370 5.196167 6.105619 9.014788 7.985545 6.668713 4.795423 5.523390 7.686012 9.844435 10.798300 9.655690 10.512587 9.047924 9.549673 8.297748 4.955006 2.473048 4.298079 0.000000 8.242343 6.525375 3.138183 2.102412 2.154728 5.256651 5.634777 5.014906 6.533283 6.168397 6.516574 4.487590 5.458649 7.872629 6.979362 5.709205 3.143791 7.048390 4.897044 7.630783 5.679820 1.079503 7.020104 4.796810 4.055697 7.538550 6.728387 6.133820 7.080781 6.096123 5.171539 4.668600 4.972020 6.482133 7.201877 8.465309 8.525334 7.892139 7.696955 6.258454 7.623798 4.172986 7.796401 3.853657 8.702610 5.452568 0.000000 C18H24ClN3O 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3938190 0.1215404 0.1044371 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= 658 RedAO= T EigKep= 1.16D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.81D-07 NBFU= 656 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40310544875 -1400.40310545 1 1.395091310003e+03 -7.478945424670e+03 2.583107817402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. PT1895.700S Sun Sep 5 13:23:57 2021 GINC-BELVIS9 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF99 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4031054 RMSD=5.412e-09 Dipole=-2.157405,0.6083978,0.5508044 Quadrupole=0.64955,-0.9949184,0.3453684,-7.085301,0.186664,-1.6383079 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4185077522 3.1613992206 -1.0228789529 0 -2.3334627519 0.1349444948 2.0541547926 0 -0.9893061951 -2.7872420058 0.3037703383 0 0.3540607597 -2.8812067449 0.1108863 0 -0.7460754411 -4.1868910185 -1.3659450031 0 -1.8067929809 -0.4713476461 0.8567620445 0 -2.7499049746 -0.338443562 -0.3658148844 0 -0.5481060813 0.2801654264 0.3586574572 0 -2.5668757744 1.1344051738 -0.8002283394 0 -1.12390977 1.5188127701 -0.369787114 0 -4.197208333 -0.8659215865 -0.2555783699 0 -1.5606463389 -1.9163856837 1.3214683793 0 0.4924779019 0.5989628504 1.4416644078 0 -5.1153885045 -0.0993357339 0.707853424 0 -4.8361656658 -0.9204001205 -1.6529825082 0 1.7313294371 1.2416319413 0.8620091619 0 -1.6239468822 -3.5719524708 -0.5850525198 0 1.9615400223 2.6160679054 0.9741478057 0 2.6642364712 0.4697837611 0.1572934326 0 3.0851507632 3.2140395466 0.4024693481 0 3.7931070488 1.0451367931 -0.4205744597 0 0.4478733767 -3.7294967153 -0.8984010733 0 3.9874519659 2.4170203241 -0.2910543495 0 -2.2704316502 -0.9491950895 -1.1402843694 0 -0.0722237988 -0.3659667616 -0.3842111076 0 -3.2966797048 1.7787591874 -0.3024836007 0 -2.7253316518 1.2524322205 -1.8732922483 0 -0.4981939103 1.8007592212 -1.2182730435 0 -1.1391987431 2.3793848017 0.3060395832 0 -4.1320447764 -1.8991496711 0.108172995 0 -2.5060764351 -2.3555604487 1.6401472231 0 -0.884607458 -1.9186485284 2.1758874116 0 0.7765147779 -0.3258206276 1.9528247313 0 0.0468978001 1.2584960601 2.190236142 0 -2.6132867691 1.0386364846 1.8660376249 0 -5.2260675123 0.9483492621 0.4107191789 0 -6.1157411768 -0.5447273511 0.6994775882 0 -4.7464201306 -0.1244460867 1.7334724739 0 -5.8224121493 -1.3933863771 -1.6112239467 0 -4.220157668 -1.490712206 -2.3558560024 0 -4.9698674073 0.0852637882 -2.0649719668 0 -2.6982206548 -3.6610842037 -0.6217636725 0 1.2560442939 3.2362210747 1.5169297741 0 2.5075983717 -0.5993649436 0.0583486766 0 3.2523632221 4.279957907 0.4979926177 0 4.5090994215 0.4368459665 -0.9596033717 0 1.4020750124 -4.0306609563 -1.303524779 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF99 #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 ipconazole_RSR CONF99 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 45 46 47 35 16 14 14 14 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 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 1 1 14.2400000 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 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 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 681 A 658 A 658 1037 681 89 89 2100.4076877801 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588176988 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.872464 0.000000 8.843439 3.661936 0.000000 7.965371 4.482883 1.360393 0.000000 9.597768 5.735429 2.192288 2.257464 0.000000 8.302703 1.441777 2.517429 3.321602 4.457669 0.000000 8.910870 2.500755 3.089444 4.040729 4.452655 1.549780 0.000000 6.768355 2.466434 3.099461 3.296903 4.792498 1.548281 2.399053 0.000000 8.241640 3.033300 4.368851 5.048479 5.652570 2.429359 1.546447 2.479551 0.000000 6.777009 3.041974 4.360494 4.666435 5.804321 2.435465 2.468456 1.548040 1.554091 0.000000 10.453232 3.132116 3.780870 4.990964 4.916510 2.665910 1.544368 3.873854 2.637411 3.891679 0.000000 8.943627 2.311283 1.456204 2.462213 3.611220 1.537750 2.598300 2.603282 3.849860 3.853787 3.246846 0.000000 6.075016 2.928549 3.867411 3.728500 5.685163 2.602753 3.828676 1.535367 3.830460 2.596188 5.198045 3.249114 0.000000 11.162025 3.099440 4.940919 6.165229 6.332428 3.332772 2.608725 4.596306 3.208013 4.439777 1.535874 4.039107 5.698620 0.000000 11.055155 4.595665 4.702373 5.821894 5.242251 3.959490 2.519515 4.886257 3.177907 4.623548 1.537522 4.535237 6.346633 2.515086 0.000000 4.564383 4.378185 4.893395 4.411219 6.369472 3.930984 4.907714 2.524600 4.609675 3.121945 6.390489 4.584897 1.511217 6.978503 7.357415 0.000000 9.753250 4.605422 1.344822 2.207708 1.326122 3.424327 3.430951 4.109359 4.804708 5.119792 3.748711 2.525813 5.097389 5.091251 4.299948 6.043382 0.000000 4.029408 5.076361 6.192952 5.792170 7.686837 4.873012 5.720345 3.483331 5.084318 3.539792 7.180993 5.750614 2.538785 7.584672 8.100446 1.398087 7.319728 0.000000 4.027854 5.356043 4.896738 4.070406 5.969514 4.622239 5.499073 3.224228 5.359394 3.965896 7.002428 4.989864 2.526427 7.819820 7.840009 1.400960 5.939295 2.401576 0.000000 2.734766 6.447501 7.254400 6.685499 8.519352 6.141626 6.874465 4.670128 6.141398 4.602865 8.373283 6.982067 3.826291 8.849890 9.168736 2.436063 8.318683 1.395309 2.787153 0.000000 2.735556 6.669902 6.171165 5.246491 6.990852 5.940555 6.687922 4.476440 6.371930 4.940041 8.217330 6.361447 3.815908 9.052318 8.935688 2.436095 7.119624 2.787062 1.392592 2.425437 0.000000 8.497479 5.602439 2.097271 1.321763 1.361367 4.333550 4.691341 4.318514 5.723276 5.504061 5.494549 3.499906 4.920717 6.834325 6.031707 5.427561 2.101296 6.787033 4.864228 7.540570 5.849447 0.000000 1.771324 7.117713 7.225392 6.436948 8.195933 6.575213 7.279433 5.055646 6.698027 5.190279 8.818596 7.222190 4.303776 9.496924 9.531498 2.793060 8.212309 2.396805 2.396590 1.389375 1.391621 7.118789 0.000000 8.719550 3.373985 2.665519 3.490853 3.585702 2.105111 1.096684 2.593176 2.131879 2.828293 2.121817 2.738518 4.086187 3.497378 2.616616 4.982268 2.757731 5.923809 5.296051 6.956642 6.423538 3.895865 7.156375 0.000000 6.557312 3.362996 2.678980 2.598706 4.002167 2.135380 2.677886 1.093528 2.940659 2.158390 4.157162 2.743819 2.140981 5.166934 4.961080 2.718500 3.567426 3.856665 2.912030 4.837802 4.115011 3.442125 4.922871 2.396648 0.000000 8.853539 3.030455 5.151687 5.934144 6.574611 2.937106 2.187583 3.199617 1.093415 2.189299 2.794188 4.393760 4.334938 2.802806 3.388115 5.188971 5.613198 5.475377 6.120240 6.579115 7.128620 6.687128 7.312050 3.032628 3.873454 0.000000 8.407703 4.102095 4.906359 5.523277 5.810430 3.356833 2.191798 3.266070 1.091103 2.212699 3.044806 4.648053 4.665861 3.768549 3.037327 5.229132 5.113443 5.651034 5.812337 6.541307 6.681572 5.986590 6.994370 2.364614 3.446093 1.752398 0.000000 6.074280 4.105111 4.858761 4.941033 5.994598 3.343751 3.220726 2.191211 2.213195 1.091303 4.660545 4.625609 3.082371 5.351524 5.139229 3.100157 5.525787 3.394367 3.696572 4.179058 4.429735 5.619706 4.621745 3.272485 2.360468 2.944601 2.385342 0.000000 6.736548 3.085399 5.168801 5.471904 6.787198 2.979203 3.229915 2.181486 2.193642 1.094331 4.494313 4.434226 2.668692 4.702722 5.328594 3.137438 6.037172 3.180718 4.258500 4.307096 5.160991 6.425567 5.161442 3.801445 3.025200 2.320727 2.921528 1.751920 0.000000 10.867451 3.340551 3.271662 4.592340 4.344142 2.829452 2.137938 4.201996 3.532337 4.578186 1.097325 2.843321 5.422635 2.136799 2.134340 6.694172 3.093442 7.633405 7.197479 8.849815 8.470917 5.033787 9.204072 2.434474 4.367521 3.793875 3.979638 5.352911 5.225145 0.000000 10.016366 2.530576 2.067086 3.285624 3.935475 2.157069 2.855188 3.524616 4.258989 4.578317 2.944949 1.090077 4.214253 3.573266 4.281788 5.612566 2.685009 6.717160 6.075653 7.988374 7.449230 4.130103 8.286916 3.124771 3.739004 4.635889 5.040827 5.429286 5.105674 2.280138 0.000000 8.704496 2.516196 2.066456 2.593270 4.208170 2.164532 3.526561 2.872341 4.583495 4.284141 4.241885 1.089525 2.962063 4.833687 5.592098 4.307757 3.301943 5.487111 4.730076 6.726699 6.116098 3.808665 6.972861 3.722545 3.102401 5.062730 5.462589 5.050112 4.694064 3.849892 1.762689 0.000000 6.524080 3.145558 3.449072 3.178239 5.314168 2.809984 4.220413 2.159446 4.570538 3.522614 5.468700 2.896693 1.094160 6.026257 6.697578 2.135054 4.768690 3.319157 2.724043 4.501557 4.075828 4.452247 4.782080 4.386320 2.486706 5.109460 5.421529 4.025306 3.701351 5.474675 3.872082 2.312182 0.000000 6.542121 2.635717 4.582627 4.642756 6.551906 2.864731 4.111656 2.160056 3.973674 2.827061 5.339250 3.663172 1.092651 5.539889 6.585000 2.145176 5.816114 2.643431 3.406668 4.031283 4.571207 5.880522 4.798640 4.619121 3.046448 4.202837 4.919101 3.494154 2.492672 5.636424 4.458888 3.310915 1.760331 0.000000 8.795549 0.964546 4.440196 5.220237 6.421708 1.987240 2.626058 2.666917 2.668389 2.729052 3.261503 3.183828 3.165309 2.982765 4.600274 4.463739 5.314524 4.920650 5.576348 6.272687 6.802244 6.304595 7.079741 3.620359 3.673354 2.391086 3.747112 3.816729 2.530639 3.745304 3.403394 3.439458 3.655137 2.688871 0.000000 10.966302 3.424861 5.649445 6.774454 7.042553 3.729066 2.896588 4.725728 2.927851 4.214536 2.189539 4.740410 5.821227 1.094615 2.811247 6.978184 5.865148 7.400030 7.908865 8.614509 9.057921 7.469247 9.356197 3.839540 5.377866 2.218282 3.400420 5.072771 4.331434 3.065399 4.452602 5.493976 6.327131 5.573781 2.992111 0.000000 12.236862 4.074645 5.609438 6.903906 6.809158 4.312442 3.536418 5.638720 4.202743 5.506351 2.167041 4.797625 6.747402 1.095057 2.704166 8.049473 5.566896 8.678049 8.855010 9.943488 10.097894 7.468401 10.574858 4.281907 6.142511 3.788090 4.619935 6.382469 5.785430 2.473692 4.146523 5.606443 7.008708 6.591820 4.016851 1.761868 0.000000 11.032679 2.447955 4.821871 6.020583 6.489423 3.087130 2.904974 4.436177 3.571381 4.499620 2.192657 3.678308 5.296652 1.090258 3.479896 6.677339 5.197182 7.285858 7.599690 8.616876 8.884333 6.848637 9.318706 3.881908 5.137220 3.141505 4.357676 5.519660 4.617226 2.483672 3.163182 4.281179 5.530956 5.009696 2.433227 1.769358 1.766585 0.000000 12.142920 5.286167 5.382281 6.582408 5.799399 4.802740 3.479116 5.873629 4.200710 5.665509 2.181119 5.199698 7.291599 2.748194 1.094597 8.373722 4.840071 9.129610 8.866920 10.228783 9.991109 6.729191 10.606389 3.610492 5.968737 4.260825 4.081782 6.221276 6.312067 2.463628 4.742919 6.245000 7.575485 7.478795 5.320204 3.150810 2.479033 3.735634 0.000000 10.785307 5.064639 4.380982 5.379755 4.507610 4.145401 2.729401 4.897811 3.470527 4.752732 2.191359 4.558170 6.402877 3.481908 1.094876 7.296613 3.769299 8.134369 7.586458 9.116500 8.624863 5.378368 9.321944 2.360569 4.728403 3.969709 3.161046 5.097146 5.617441 2.499205 4.433292 5.643201 6.699883 6.814166 5.177260 3.822933 3.717955 4.343529 1.769511 0.000000 10.884250 4.890839 5.450422 6.471361 6.048170 4.341818 2.827525 5.046181 2.911124 4.440732 2.185329 5.205513 6.511344 2.782771 1.094976 7.403408 5.173063 7.980328 7.960268 8.986703 8.967448 6.727942 9.424301 3.035145 5.197642 2.962068 2.537117 4.863711 5.055562 3.059804 5.075017 6.220121 7.023716 6.682156 4.681370 2.634312 3.058120 3.810786 1.766105 1.769288 0.000000 10.610771 4.658693 2.130869 3.234410 2.154333 3.626996 3.332885 4.595396 4.800606 5.419712 3.192803 2.848543 5.708441 4.505179 3.625682 6.771936 1.078590 7.978906 6.813732 9.042332 8.020370 3.158974 9.041623 2.793960 4.220200 5.481969 5.070474 5.918418 6.307031 2.386016 2.618693 3.761931 5.461344 6.296450 5.318246 5.357509 4.810073 4.716998 3.985230 3.167631 4.612846 0.000000 4.876713 4.774001 6.541824 6.341408 8.211093 4.854159 5.689515 3.651687 4.939794 3.489036 7.050342 5.875484 2.746603 7.237106 8.027507 2.152488 7.685305 1.084862 3.388922 2.141995 3.871881 7.416750 3.376460 6.083957 4.284202 5.114856 5.592886 3.552357 2.817377 7.575496 6.740679 5.620436 3.620510 2.413871 4.463516 6.962459 8.325084 6.882627 9.017935 8.205556 7.843502 8.233046 0.000000 4.877068 5.287563 4.132237 3.138039 5.048302 4.389513 5.281036 3.193914 5.430783 4.225852 6.717443 4.458770 2.722180 7.666930 7.547356 2.153540 5.130293 3.387606 1.085083 3.872214 2.141562 3.867242 3.377962 4.938489 2.627892 6.282939 5.877410 4.052795 4.715234 6.765854 5.542855 4.210884 2.580798 3.748552 5.672235 7.894883 8.647313 7.460052 8.532703 7.203165 7.803185 6.077601 4.290171 0.000000 2.873396 7.127709 8.244683 7.735133 9.547215 6.949725 7.622534 5.519178 6.741174 5.246783 9.085376 7.889097 4.696510 9.446773 9.853665 3.417232 9.306121 2.159046 3.870322 1.083174 3.405912 8.600375 2.152554 7.780055 5.780638 7.055971 7.107865 4.812346 4.789033 9.636535 8.859698 7.638886 5.427666 4.718891 6.839851 9.109941 10.539429 9.214430 10.908124 9.863248 9.579631 9.986163 2.472430 4.955376 0.000000 2.873015 7.482950 6.497947 5.423999 7.011485 6.634342 7.324398 5.228545 7.112061 5.766223 8.831345 6.898029 4.682480 9.782570 9.468731 3.417888 7.336553 3.870202 2.156864 3.405242 1.083150 5.818566 2.154104 6.922124 4.686588 7.947498 7.337370 5.196167 6.105619 9.014788 7.985545 6.668713 4.795423 5.523390 7.686012 9.844435 10.798300 9.655690 10.512587 9.047924 9.549673 8.297748 4.955006 2.473048 4.298079 0.000000 8.242343 6.525375 3.138183 2.102412 2.154728 5.256651 5.634777 5.014906 6.533283 6.168397 6.516574 4.487590 5.458649 7.872629 6.979362 5.709205 3.143791 7.048390 4.897044 7.630783 5.679820 1.079503 7.020104 4.796810 4.055697 7.538550 6.728387 6.133820 7.080781 6.096123 5.171539 4.668600 4.972020 6.482133 7.201877 8.465309 8.525334 7.892139 7.696955 6.258454 7.623798 4.172986 7.796401 3.853657 8.702610 5.452568 0.000000 C18H24ClN3O 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3938190 0.1215404 0.1044371 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= 658 RedAO= T EigKep= 1.16D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.81D-07 NBFU= 656 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40310544875 -1400.40310545 1 1.395091310003e+03 -7.478945424670e+03 2.583107817402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0701 244.54 0.0106 0.000 88 90 0.15055 88 91 -0.30391 89 90 0.56935 89 91 0.22249 -1400.21678253 2 Singlet-A 5.5559 223.16 0.2351 0.000 88 90 0.24581 89 90 -0.26991 89 91 0.59648 3 Singlet-A 5.7654 215.05 0.0022 0.000 89 92 0.49361 89 93 -0.30701 89 94 -0.36438 4 Singlet-A 5.8013 213.72 0.0026 0.000 89 92 0.48849 89 93 0.30841 89 94 0.37167 5 Singlet-A 6.0150 206.12 0.0077 0.000 89 93 -0.41227 89 94 0.24450 89 95 0.49989 6 Singlet-A 6.1045 203.10 0.0228 0.000 87 90 0.62879 88 90 -0.16033 88 91 0.17470 89 90 0.11145 7 Singlet-A 6.2109 199.62 0.1417 0.000 87 91 0.60647 87 92 0.14103 88 90 -0.24361 89 91 0.10842 8 Singlet-A 6.2668 197.84 0.0147 0.000 87 93 0.12711 89 93 0.31847 89 94 -0.27220 89 95 0.41838 89 96 0.24382 89 98 0.13747 9 Singlet-A 6.2777 197.50 0.0206 0.000 84 92 0.24537 85 92 0.40314 86 90 -0.26404 87 91 -0.17076 87 92 0.31713 88 91 0.13237 10 Singlet-A 6.2875 197.19 0.0100 0.000 85 92 0.18052 86 90 0.63372 87 90 0.11680 87 92 0.14960 PT58185.400S Sun Sep 5 14:11:19 2021 GINC-BELVIS9 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF99 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4031054 RMSD=5.350e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4185077522 3.1613992206 -1.0228789529 0 -2.3334627519 0.1349444948 2.0541547926 0 -0.9893061951 -2.7872420058 0.3037703383 0 0.3540607597 -2.8812067449 0.1108863 0 -0.7460754411 -4.1868910185 -1.3659450031 0 -1.8067929809 -0.4713476461 0.8567620445 0 -2.7499049746 -0.338443562 -0.3658148844 0 -0.5481060813 0.2801654264 0.3586574572 0 -2.5668757744 1.1344051738 -0.8002283394 0 -1.12390977 1.5188127701 -0.369787114 0 -4.197208333 -0.8659215865 -0.2555783699 0 -1.5606463389 -1.9163856837 1.3214683793 0 0.4924779019 0.5989628504 1.4416644078 0 -5.1153885045 -0.0993357339 0.707853424 0 -4.8361656658 -0.9204001205 -1.6529825082 0 1.7313294371 1.2416319413 0.8620091619 0 -1.6239468822 -3.5719524708 -0.5850525198 0 1.9615400223 2.6160679054 0.9741478057 0 2.6642364712 0.4697837611 0.1572934326 0 3.0851507632 3.2140395466 0.4024693481 0 3.7931070488 1.0451367931 -0.4205744597 0 0.4478733767 -3.7294967153 -0.8984010733 0 3.9874519659 2.4170203241 -0.2910543495 0 -2.2704316502 -0.9491950895 -1.1402843694 0 -0.0722237988 -0.3659667616 -0.3842111076 0 -3.2966797048 1.7787591874 -0.3024836007 0 -2.7253316518 1.2524322205 -1.8732922483 0 -0.4981939103 1.8007592212 -1.2182730435 0 -1.1391987431 2.3793848017 0.3060395832 0 -4.1320447764 -1.8991496711 0.108172995 0 -2.5060764351 -2.3555604487 1.6401472231 0 -0.884607458 -1.9186485284 2.1758874116 0 0.7765147779 -0.3258206276 1.9528247313 0 0.0468978001 1.2584960601 2.190236142 0 -2.6132867691 1.0386364846 1.8660376249 0 -5.2260675123 0.9483492621 0.4107191789 0 -6.1157411768 -0.5447273511 0.6994775882 0 -4.7464201306 -0.1244460867 1.7334724739 0 -5.8224121493 -1.3933863771 -1.6112239467 0 -4.220157668 -1.490712206 -2.3558560024 0 -4.9698674073 0.0852637882 -2.0649719668 0 -2.6982206548 -3.6610842037 -0.6217636725 0 1.2560442939 3.2362210747 1.5169297741 0 2.5075983717 -0.5993649436 0.0583486766 0 3.2523632221 4.279957907 0.4979926177 0 4.5090994215 0.4368459665 -0.9596033717 0 1.4020750124 -4.0306609563 -1.303524779 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF99 #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 ipconazole_RSR CONF99 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 45 46 47 35 16 14 14 14 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 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 1 1 14.2400000 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 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 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 1259 A 1121 A 1121 1615 1259 89 89 2100.4076877801 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0588176988 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.872464 0.000000 8.843439 3.661936 0.000000 7.965371 4.482883 1.360393 0.000000 9.597768 5.735429 2.192288 2.257464 0.000000 8.302703 1.441777 2.517429 3.321602 4.457669 0.000000 8.910870 2.500755 3.089444 4.040729 4.452655 1.549780 0.000000 6.768355 2.466434 3.099461 3.296903 4.792498 1.548281 2.399053 0.000000 8.241640 3.033300 4.368851 5.048479 5.652570 2.429359 1.546447 2.479551 0.000000 6.777009 3.041974 4.360494 4.666435 5.804321 2.435465 2.468456 1.548040 1.554091 0.000000 10.453232 3.132116 3.780870 4.990964 4.916510 2.665910 1.544368 3.873854 2.637411 3.891679 0.000000 8.943627 2.311283 1.456204 2.462213 3.611220 1.537750 2.598300 2.603282 3.849860 3.853787 3.246846 0.000000 6.075016 2.928549 3.867411 3.728500 5.685163 2.602753 3.828676 1.535367 3.830460 2.596188 5.198045 3.249114 0.000000 11.162025 3.099440 4.940919 6.165229 6.332428 3.332772 2.608725 4.596306 3.208013 4.439777 1.535874 4.039107 5.698620 0.000000 11.055155 4.595665 4.702373 5.821894 5.242251 3.959490 2.519515 4.886257 3.177907 4.623548 1.537522 4.535237 6.346633 2.515086 0.000000 4.564383 4.378185 4.893395 4.411219 6.369472 3.930984 4.907714 2.524600 4.609675 3.121945 6.390489 4.584897 1.511217 6.978503 7.357415 0.000000 9.753250 4.605422 1.344822 2.207708 1.326122 3.424327 3.430951 4.109359 4.804708 5.119792 3.748711 2.525813 5.097389 5.091251 4.299948 6.043382 0.000000 4.029408 5.076361 6.192952 5.792170 7.686837 4.873012 5.720345 3.483331 5.084318 3.539792 7.180993 5.750614 2.538785 7.584672 8.100446 1.398087 7.319728 0.000000 4.027854 5.356043 4.896738 4.070406 5.969514 4.622239 5.499073 3.224228 5.359394 3.965896 7.002428 4.989864 2.526427 7.819820 7.840009 1.400960 5.939295 2.401576 0.000000 2.734766 6.447501 7.254400 6.685499 8.519352 6.141626 6.874465 4.670128 6.141398 4.602865 8.373283 6.982067 3.826291 8.849890 9.168736 2.436063 8.318683 1.395309 2.787153 0.000000 2.735556 6.669902 6.171165 5.246491 6.990852 5.940555 6.687922 4.476440 6.371930 4.940041 8.217330 6.361447 3.815908 9.052318 8.935688 2.436095 7.119624 2.787062 1.392592 2.425437 0.000000 8.497479 5.602439 2.097271 1.321763 1.361367 4.333550 4.691341 4.318514 5.723276 5.504061 5.494549 3.499906 4.920717 6.834325 6.031707 5.427561 2.101296 6.787033 4.864228 7.540570 5.849447 0.000000 1.771324 7.117713 7.225392 6.436948 8.195933 6.575213 7.279433 5.055646 6.698027 5.190279 8.818596 7.222190 4.303776 9.496924 9.531498 2.793060 8.212309 2.396805 2.396590 1.389375 1.391621 7.118789 0.000000 8.719550 3.373985 2.665519 3.490853 3.585702 2.105111 1.096684 2.593176 2.131879 2.828293 2.121817 2.738518 4.086187 3.497378 2.616616 4.982268 2.757731 5.923809 5.296051 6.956642 6.423538 3.895865 7.156375 0.000000 6.557312 3.362996 2.678980 2.598706 4.002167 2.135380 2.677886 1.093528 2.940659 2.158390 4.157162 2.743819 2.140981 5.166934 4.961080 2.718500 3.567426 3.856665 2.912030 4.837802 4.115011 3.442125 4.922871 2.396648 0.000000 8.853539 3.030455 5.151687 5.934144 6.574611 2.937106 2.187583 3.199617 1.093415 2.189299 2.794188 4.393760 4.334938 2.802806 3.388115 5.188971 5.613198 5.475377 6.120240 6.579115 7.128620 6.687128 7.312050 3.032628 3.873454 0.000000 8.407703 4.102095 4.906359 5.523277 5.810430 3.356833 2.191798 3.266070 1.091103 2.212699 3.044806 4.648053 4.665861 3.768549 3.037327 5.229132 5.113443 5.651034 5.812337 6.541307 6.681572 5.986590 6.994370 2.364614 3.446093 1.752398 0.000000 6.074280 4.105111 4.858761 4.941033 5.994598 3.343751 3.220726 2.191211 2.213195 1.091303 4.660545 4.625609 3.082371 5.351524 5.139229 3.100157 5.525787 3.394367 3.696572 4.179058 4.429735 5.619706 4.621745 3.272485 2.360468 2.944601 2.385342 0.000000 6.736548 3.085399 5.168801 5.471904 6.787198 2.979203 3.229915 2.181486 2.193642 1.094331 4.494313 4.434226 2.668692 4.702722 5.328594 3.137438 6.037172 3.180718 4.258500 4.307096 5.160991 6.425567 5.161442 3.801445 3.025200 2.320727 2.921528 1.751920 0.000000 10.867451 3.340551 3.271662 4.592340 4.344142 2.829452 2.137938 4.201996 3.532337 4.578186 1.097325 2.843321 5.422635 2.136799 2.134340 6.694172 3.093442 7.633405 7.197479 8.849815 8.470917 5.033787 9.204072 2.434474 4.367521 3.793875 3.979638 5.352911 5.225145 0.000000 10.016366 2.530576 2.067086 3.285624 3.935475 2.157069 2.855188 3.524616 4.258989 4.578317 2.944949 1.090077 4.214253 3.573266 4.281788 5.612566 2.685009 6.717160 6.075653 7.988374 7.449230 4.130103 8.286916 3.124771 3.739004 4.635889 5.040827 5.429286 5.105674 2.280138 0.000000 8.704496 2.516196 2.066456 2.593270 4.208170 2.164532 3.526561 2.872341 4.583495 4.284141 4.241885 1.089525 2.962063 4.833687 5.592098 4.307757 3.301943 5.487111 4.730076 6.726699 6.116098 3.808665 6.972861 3.722545 3.102401 5.062730 5.462589 5.050112 4.694064 3.849892 1.762689 0.000000 6.524080 3.145558 3.449072 3.178239 5.314168 2.809984 4.220413 2.159446 4.570538 3.522614 5.468700 2.896693 1.094160 6.026257 6.697578 2.135054 4.768690 3.319157 2.724043 4.501557 4.075828 4.452247 4.782080 4.386320 2.486706 5.109460 5.421529 4.025306 3.701351 5.474675 3.872082 2.312182 0.000000 6.542121 2.635717 4.582627 4.642756 6.551906 2.864731 4.111656 2.160056 3.973674 2.827061 5.339250 3.663172 1.092651 5.539889 6.585000 2.145176 5.816114 2.643431 3.406668 4.031283 4.571207 5.880522 4.798640 4.619121 3.046448 4.202837 4.919101 3.494154 2.492672 5.636424 4.458888 3.310915 1.760331 0.000000 8.795549 0.964546 4.440196 5.220237 6.421708 1.987240 2.626058 2.666917 2.668389 2.729052 3.261503 3.183828 3.165309 2.982765 4.600274 4.463739 5.314524 4.920650 5.576348 6.272687 6.802244 6.304595 7.079741 3.620359 3.673354 2.391086 3.747112 3.816729 2.530639 3.745304 3.403394 3.439458 3.655137 2.688871 0.000000 10.966302 3.424861 5.649445 6.774454 7.042553 3.729066 2.896588 4.725728 2.927851 4.214536 2.189539 4.740410 5.821227 1.094615 2.811247 6.978184 5.865148 7.400030 7.908865 8.614509 9.057921 7.469247 9.356197 3.839540 5.377866 2.218282 3.400420 5.072771 4.331434 3.065399 4.452602 5.493976 6.327131 5.573781 2.992111 0.000000 12.236862 4.074645 5.609438 6.903906 6.809158 4.312442 3.536418 5.638720 4.202743 5.506351 2.167041 4.797625 6.747402 1.095057 2.704166 8.049473 5.566896 8.678049 8.855010 9.943488 10.097894 7.468401 10.574858 4.281907 6.142511 3.788090 4.619935 6.382469 5.785430 2.473692 4.146523 5.606443 7.008708 6.591820 4.016851 1.761868 0.000000 11.032679 2.447955 4.821871 6.020583 6.489423 3.087130 2.904974 4.436177 3.571381 4.499620 2.192657 3.678308 5.296652 1.090258 3.479896 6.677339 5.197182 7.285858 7.599690 8.616876 8.884333 6.848637 9.318706 3.881908 5.137220 3.141505 4.357676 5.519660 4.617226 2.483672 3.163182 4.281179 5.530956 5.009696 2.433227 1.769358 1.766585 0.000000 12.142920 5.286167 5.382281 6.582408 5.799399 4.802740 3.479116 5.873629 4.200710 5.665509 2.181119 5.199698 7.291599 2.748194 1.094597 8.373722 4.840071 9.129610 8.866920 10.228783 9.991109 6.729191 10.606389 3.610492 5.968737 4.260825 4.081782 6.221276 6.312067 2.463628 4.742919 6.245000 7.575485 7.478795 5.320204 3.150810 2.479033 3.735634 0.000000 10.785307 5.064639 4.380982 5.379755 4.507610 4.145401 2.729401 4.897811 3.470527 4.752732 2.191359 4.558170 6.402877 3.481908 1.094876 7.296613 3.769299 8.134369 7.586458 9.116500 8.624863 5.378368 9.321944 2.360569 4.728403 3.969709 3.161046 5.097146 5.617441 2.499205 4.433292 5.643201 6.699883 6.814166 5.177260 3.822933 3.717955 4.343529 1.769511 0.000000 10.884250 4.890839 5.450422 6.471361 6.048170 4.341818 2.827525 5.046181 2.911124 4.440732 2.185329 5.205513 6.511344 2.782771 1.094976 7.403408 5.173063 7.980328 7.960268 8.986703 8.967448 6.727942 9.424301 3.035145 5.197642 2.962068 2.537117 4.863711 5.055562 3.059804 5.075017 6.220121 7.023716 6.682156 4.681370 2.634312 3.058120 3.810786 1.766105 1.769288 0.000000 10.610771 4.658693 2.130869 3.234410 2.154333 3.626996 3.332885 4.595396 4.800606 5.419712 3.192803 2.848543 5.708441 4.505179 3.625682 6.771936 1.078590 7.978906 6.813732 9.042332 8.020370 3.158974 9.041623 2.793960 4.220200 5.481969 5.070474 5.918418 6.307031 2.386016 2.618693 3.761931 5.461344 6.296450 5.318246 5.357509 4.810073 4.716998 3.985230 3.167631 4.612846 0.000000 4.876713 4.774001 6.541824 6.341408 8.211093 4.854159 5.689515 3.651687 4.939794 3.489036 7.050342 5.875484 2.746603 7.237106 8.027507 2.152488 7.685305 1.084862 3.388922 2.141995 3.871881 7.416750 3.376460 6.083957 4.284202 5.114856 5.592886 3.552357 2.817377 7.575496 6.740679 5.620436 3.620510 2.413871 4.463516 6.962459 8.325084 6.882627 9.017935 8.205556 7.843502 8.233046 0.000000 4.877068 5.287563 4.132237 3.138039 5.048302 4.389513 5.281036 3.193914 5.430783 4.225852 6.717443 4.458770 2.722180 7.666930 7.547356 2.153540 5.130293 3.387606 1.085083 3.872214 2.141562 3.867242 3.377962 4.938489 2.627892 6.282939 5.877410 4.052795 4.715234 6.765854 5.542855 4.210884 2.580798 3.748552 5.672235 7.894883 8.647313 7.460052 8.532703 7.203165 7.803185 6.077601 4.290171 0.000000 2.873396 7.127709 8.244683 7.735133 9.547215 6.949725 7.622534 5.519178 6.741174 5.246783 9.085376 7.889097 4.696510 9.446773 9.853665 3.417232 9.306121 2.159046 3.870322 1.083174 3.405912 8.600375 2.152554 7.780055 5.780638 7.055971 7.107865 4.812346 4.789033 9.636535 8.859698 7.638886 5.427666 4.718891 6.839851 9.109941 10.539429 9.214430 10.908124 9.863248 9.579631 9.986163 2.472430 4.955376 0.000000 2.873015 7.482950 6.497947 5.423999 7.011485 6.634342 7.324398 5.228545 7.112061 5.766223 8.831345 6.898029 4.682480 9.782570 9.468731 3.417888 7.336553 3.870202 2.156864 3.405242 1.083150 5.818566 2.154104 6.922124 4.686588 7.947498 7.337370 5.196167 6.105619 9.014788 7.985545 6.668713 4.795423 5.523390 7.686012 9.844435 10.798300 9.655690 10.512587 9.047924 9.549673 8.297748 4.955006 2.473048 4.298079 0.000000 8.242343 6.525375 3.138183 2.102412 2.154728 5.256651 5.634777 5.014906 6.533283 6.168397 6.516574 4.487590 5.458649 7.872629 6.979362 5.709205 3.143791 7.048390 4.897044 7.630783 5.679820 1.079503 7.020104 4.796810 4.055697 7.538550 6.728387 6.133820 7.080781 6.096123 5.171539 4.668600 4.972020 6.482133 7.201877 8.465309 8.525334 7.892139 7.696955 6.258454 7.623798 4.172986 7.796401 3.853657 8.702610 5.452568 0.000000 C18H24ClN3O 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3938190 0.1215404 0.1044371 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= 1121 RedAO= T EigKep= 1.23D-06 NBF= 1121 NBsUse= 1116 1.00D-06 EigRej= 8.91D-07 NBFU= 1116 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= 1241 1241 1241 1241 1241 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40941885944 -1400.46745020257 -0.058031343130 -1400.46740860992 0.000041592646 -1400.46772613458 -0.000317524659 -1400.46775444365 -0.000028309067 -1400.46775827831 -0.000003834662 -1400.46775857576 -0.000000297448 -1400.46775859839 -0.000000022636 -1400.46775860288 -0.000000004492 -1400.46775860323 -0.000000000348 -1400.46775860297 0.000000000257 -1400.46775860298 -0.000000000003 -1400.46775860 12 1.394812432624e+03 -7.479032338424e+03 2.583408955381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 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. PT53519.300S Sun Sep 5 14:54:59 2021 GINC-BELVIS9 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSRCONF99 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4677586 RMSD=3.216e-09 Dipole=-2.1473508,0.5803655,0.5791804 Quadrupole=0.4232698,-1.0197543,0.5964845,-7.0402168,0.20912,-1.620344 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4185077522 3.1613992206 -1.0228789529 0 -2.3334627519 0.1349444948 2.0541547926 0 -0.9893061951 -2.7872420058 0.3037703383 0 0.3540607597 -2.8812067449 0.1108863 0 -0.7460754411 -4.1868910185 -1.3659450031 0 -1.8067929809 -0.4713476461 0.8567620445 0 -2.7499049746 -0.338443562 -0.3658148844 0 -0.5481060813 0.2801654264 0.3586574572 0 -2.5668757744 1.1344051738 -0.8002283394 0 -1.12390977 1.5188127701 -0.369787114 0 -4.197208333 -0.8659215865 -0.2555783699 0 -1.5606463389 -1.9163856837 1.3214683793 0 0.4924779019 0.5989628504 1.4416644078 0 -5.1153885045 -0.0993357339 0.707853424 0 -4.8361656658 -0.9204001205 -1.6529825082 0 1.7313294371 1.2416319413 0.8620091619 0 -1.6239468822 -3.5719524708 -0.5850525198 0 1.9615400223 2.6160679054 0.9741478057 0 2.6642364712 0.4697837611 0.1572934326 0 3.0851507632 3.2140395466 0.4024693481 0 3.7931070488 1.0451367931 -0.4205744597 0 0.4478733767 -3.7294967153 -0.8984010733 0 3.9874519659 2.4170203241 -0.2910543495 0 -2.2704316502 -0.9491950895 -1.1402843694 0 -0.0722237988 -0.3659667616 -0.3842111076 0 -3.2966797048 1.7787591874 -0.3024836007 0 -2.7253316518 1.2524322205 -1.8732922483 0 -0.4981939103 1.8007592212 -1.2182730435 0 -1.1391987431 2.3793848017 0.3060395832 0 -4.1320447764 -1.8991496711 0.108172995 0 -2.5060764351 -2.3555604487 1.6401472231 0 -0.884607458 -1.9186485284 2.1758874116 0 0.7765147779 -0.3258206276 1.9528247313 0 0.0468978001 1.2584960601 2.190236142 0 -2.6132867691 1.0386364846 1.8660376249 0 -5.2260675123 0.9483492621 0.4107191789 0 -6.1157411768 -0.5447273511 0.6994775882 0 -4.7464201306 -0.1244460867 1.7334724739 0 -5.8224121493 -1.3933863771 -1.6112239467 0 -4.220157668 -1.490712206 -2.3558560024 0 -4.9698674073 0.0852637882 -2.0649719668 0 -2.6982206548 -3.6610842037 -0.6217636725 0 1.2560442939 3.2362210747 1.5169297741 0 2.5075983717 -0.5993649436 0.0583486766 0 3.2523632221 4.279957907 0.4979926177 0 4.5090994215 0.4368459665 -0.9596033717 0 1.4020750124 -4.0306609563 -1.303524779