Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization ipconazole_RSR CONF33 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-2616922/Gau-11059.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616922/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF33/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 CONF33 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 1.7346 1.4082 0.9686 1.3367 1.4489 1.3322 1.3115 1.3146 1.3441 1.5455 1.5709 1.5342 1.5257 1.5387 1.0987 1.5415 1.5354 1.0944 1.5215 1.0935 1.0917 1.0929 1.0914 1.5265 1.5277 1.0961 1.089 1.0921 1.5028 1.093 1.0923 1.0882 1.0926 1.0924 1.092 1.0931 1.0921 1.3916 1.3943 1.0789 1.3883 1.0834 1.3855 1.0844 1.3842 1.0818 1.3867 1.0818 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 109.1896 121.0497 109.5329 129.2751 103.0124 102.7768 108.2342 112.9446 110.092 104.4615 109.7185 111.1792 103.508 117.0887 105.4564 117.0474 105.8661 106.8313 105.4585 113.223 109.3293 112.432 109.0713 107.2658 102.3197 111.0471 112.9788 110.4657 112.8425 107.2204 104.9276 110.1352 112.7394 109.5689 113.0535 106.4389 114.4501 109.7795 108.2083 109.287 107.6773 107.1675 112.358 106.8423 108.5517 110.3597 110.7482 107.7972 112.2319 110.3098 110.0242 108.1146 109.5794 106.3946 112.807 111.4987 110.1577 107.8251 107.459 106.8275 111.799 111.4426 111.2542 107.5155 107.376 107.2165 121.602 120.489 117.9079 110.2 122.9432 126.8565 121.5109 119.781 118.7057 121.542 119.9265 118.528 119.099 120.1603 120.7401 119.0749 120.2132 120.7109 114.4773 121.8549 123.6677 119.608 119.5266 120.8645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 164.3797 -80.4705 44.4613 -176.204 -0.1571 59.0372 -179.7937 -63.7889 -116.1483 5.0208 121.0256 0.2732 -179.921 175.8975 -4.2967 -0.0064 -179.9462 -0.2564 179.9472 0.1639 -179.8976 89.8387 -40.5641 -159.1752 -30.7483 -161.1511 80.2378 -150.0091 79.5881 -39.023 -111.0815 12.2494 131.7723 6.3108 129.6417 -110.8353 124.5794 -112.0897 7.4333 -66.8649 174.0044 54.7158 174.1202 54.9895 -64.2991 59.0725 -60.0582 -179.3468 43.825 -74.0479 165.4398 174.2525 56.3796 -64.1327 -66.8594 175.2677 54.7554 86.0121 -150.6828 -34.0352 -37.7484 85.5567 -157.7957 -156.1178 -32.8127 83.8349 20.5655 -97.271 144.0119 -103.2669 138.8966 20.1796 137.8863 20.0498 -98.6673 170.5705 49.9444 -67.134 -70.0287 169.3452 52.2667 49.8709 -70.7552 172.1664 -39.8859 78.3347 -163.1307 78.4 -163.3794 -44.8448 -161.5941 -43.3735 75.1611 -54.905 66.5976 -174.9758 -178.4748 -56.9721 61.4544 65.4378 -173.0596 -54.633 60.0955 -60.2577 -179.8594 -173.6161 66.0307 -53.571 -57.2042 -177.5574 62.8408 103.517 -76.1029 -134.5965 45.7836 -19.0306 161.3495 -179.3501 1.2176 0.2793 -179.153 179.419 -1.2793 -0.2148 179.087 -0.1007 -179.8253 179.3375 -0.3871 -0.0268 179.6104 -179.3381 0.2991 -179.7924 -0.1521 -0.0694 179.5709 179.8551 0.2145 0.2197 -179.4209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2116.7808203319 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= 1.18D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.48D-07 NBFU= 655 Berny optimization. local minimum Step number 55 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00089 0.00251 0.00304 0.00392 0.00407 0.00457 0.00647 0.00753 0.00845 0.01336 0.01589 0.01849 0.02110 0.02208 0.02229 0.02250 0.02269 0.02270 0.02278 0.02290 0.02305 0.02603 0.02653 0.03185 0.03492 0.03722 0.03905 0.04100 0.04256 0.04530 0.04683 0.04814 0.04956 0.05184 0.05255 0.05262 0.05277 0.05454 0.05477 0.05529 0.05553 0.05647 0.05763 0.05785 0.06098 0.06387 0.06964 0.07358 0.07703 0.09082 0.09291 0.09633 0.10184 0.11938 0.12435 0.12907 0.13547 0.15049 0.15338 0.15853 0.15939 0.15968 0.15989 0.15990 0.15997 0.16005 0.16011 0.16035 0.16076 0.16421 0.16847 0.17315 0.17798 0.18909 0.19560 0.20457 0.21870 0.22510 0.22755 0.23722 0.24008 0.24388 0.24663 0.24967 0.25976 0.26598 0.26934 0.28019 0.28792 0.28987 0.29531 0.30157 0.30172 0.31431 0.32867 0.33348 0.33763 0.33850 0.34044 0.34279 0.34370 0.34443 0.34479 0.34493 0.34548 0.34562 0.34574 0.34643 0.34676 0.34750 0.34920 0.34966 0.35089 0.35588 0.35768 0.35783 0.36058 0.36125 0.36590 0.37142 0.39008 0.39325 0.43095 0.43367 0.45961 0.47316 0.47869 0.48363 0.49301 0.52174 0.54201 0.55562 0.60041 0.63603 -4.65590025e-08 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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1.95891 1.86549 1.99819 1.91888 1.87817 1.91577 1.87353 1.87447 1.96429 1.86592 1.88189 1.92201 1.92500 1.90273 1.96030 1.91870 1.90394 1.89462 1.91931 1.86453 1.95245 1.94086 1.91865 1.88883 1.88764 1.87281 1.94652 1.93598 1.93799 1.88145 1.88160 1.87751 2.12256 2.09887 2.06158 1.92467 2.14374 2.21476 2.11909 2.08873 2.07536 2.12005 2.08724 2.07587 2.07364 2.10519 2.10436 2.07299 2.10669 2.10349 1.99555 2.12783 2.15981 2.08315 2.08104 2.11899 2.86881 -1.42856 0.75876 -3.06829 -0.00415 1.14528 -3.02546 -0.98172 -1.90153 0.21091 2.25466 0.00766 -3.13939 3.06311 -0.08394 -0.00064 -3.14019 -0.00750 3.13983 0.00506 -3.13861 1.41505 -0.85776 -2.92625 -0.66667 -2.93947 1.27522 -2.76997 1.24040 -0.82808 -1.70748 0.47547 2.54714 0.32304 2.50599 -1.70552 2.41120 -1.68903 0.38264 -1.15733 3.04582 0.94504 3.04591 0.96587 -1.13491 1.03117 -1.04887 3.13354 0.76152 -1.29040 2.89552 3.03492 0.98300 -1.11427 -1.15688 3.07438 0.97711 1.48149 -2.63581 -0.59944 -0.66522 1.50066 -2.74616 -2.75335 -0.58746 1.44890 0.14152 -1.93223 2.27976 -2.04756 2.16188 0.09069 2.14859 0.07484 -1.99636 2.97459 0.86309 -1.17604 -1.19878 2.97290 0.93378 0.90454 -1.20696 3.03710 -0.55759 1.51498 -2.69268 1.49175 -2.71887 -0.64334 -2.68959 -0.61702 1.45851 -0.94629 1.16796 -3.04374 -3.11383 -0.99958 1.07190 1.13724 -3.03169 -0.96021 1.03600 -1.06142 3.13499 -3.03420 1.15156 -0.93522 -1.00268 -3.10010 1.09630 1.79547 -1.32572 -2.36243 0.79957 -0.32834 2.83365 -3.11562 0.03008 0.00598 -3.13150 3.11661 -0.03259 -0.00528 3.12871 -0.00100 -3.14026 3.13651 -0.00275 -0.00038 3.13583 -3.13442 0.00179 -3.14149 -0.00494 -0.00224 3.13431 -3.14101 0.00562 0.00595 -3.13060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001633 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.087673e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 1.7709 1.4357 0.9699 1.3612 1.4606 1.3424 1.3244 1.3283 1.3583 1.5492 1.5702 1.5383 1.5354 1.5482 1.0984 1.5574 1.5424 1.0937 1.5357 1.0932 1.0927 1.0938 1.092 1.5356 1.5368 1.0964 1.0897 1.0907 1.5109 1.093 1.0924 1.0903 1.0949 1.0951 1.0949 1.0957 1.0948 1.3982 1.4009 1.0787 1.3954 1.0847 1.3924 1.0851 1.3893 1.0831 1.3916 1.0832 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.9 120.9353 109.357 129.5274 102.9673 103.0613 107.9899 112.2169 109.7343 103.7836 110.8234 112.0918 102.6196 117.382 104.8349 117.3261 106.6264 106.9808 105.6784 113.9102 107.2394 113.3464 109.0426 107.4049 103.3305 109.9488 112.7694 110.159 112.9402 107.6679 105.733 109.9824 111.9545 110.0813 112.2376 106.8843 114.4869 109.9449 107.6121 109.7638 107.3467 107.3995 112.5445 106.9053 107.8265 110.1211 110.2969 109.0208 112.316 109.9345 109.0875 108.5528 109.9706 106.8293 111.8672 111.2026 109.9305 108.2219 108.1543 107.3043 111.5272 110.9234 111.0389 107.7994 107.8081 107.5733 121.6151 120.2545 118.1203 110.276 122.8275 126.8958 121.4146 119.6756 118.9094 121.4701 119.588 118.9405 118.8099 120.6187 120.5713 118.7729 120.7051 120.5213 114.3366 121.9157 123.7476 119.3547 119.234 121.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 164.3809 -81.8394 43.4789 -175.7995 -0.2337 65.6188 -173.3531 -56.2531 -108.9546 12.0734 129.1734 0.4296 -179.8719 175.4974 -4.8041 -0.0334 -179.926 -0.419 179.8978 0.2815 -179.8281 81.0773 -49.1437 -167.6614 -38.1975 -168.4185 73.0638 -158.7023 71.0768 -47.4409 -97.8358 27.2415 145.938 18.5049 143.5822 -97.7214 138.1486 -96.774 21.9224 -66.3203 174.5096 54.1401 174.5042 55.3341 -65.0354 59.0698 -60.1003 179.5302 43.6364 -73.9302 165.9039 173.8915 56.3249 -63.841 -66.2817 176.1516 55.9857 84.8847 -151.0218 -34.3452 -38.1115 85.9821 -157.3413 -157.7508 -33.6573 83.0193 8.115 -110.7013 130.6271 -117.3113 123.8724 5.2008 123.1087 4.2923 -114.3792 170.4203 49.4414 -67.3916 -68.694 170.3271 53.4942 51.8183 -69.1606 174.0064 -31.9545 86.7963 -154.2857 85.4647 -155.7845 -36.8665 -154.1077 -35.357 83.5611 -54.2204 66.9171 -174.3956 -178.4104 -57.2729 61.4144 65.1584 -173.7041 -55.0168 59.3608 -60.8127 179.6238 -173.8468 65.9797 -53.5838 -57.4489 -177.6224 62.8141 102.8658 -75.9612 -135.3643 45.8087 -18.8198 162.3532 -178.5074 1.7276 0.3437 -179.4212 178.5626 -1.8728 -0.3047 179.2598 -0.0568 -179.9248 179.7099 -0.1581 -0.0201 179.6715 -179.5875 0.1042 -179.9958 -0.2844 -0.1278 179.5837 -179.9662 0.322 0.3416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0579796041 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 8.761005 0.000000 8.440436 2.958419 0.000000 8.660518 2.848191 1.336725 0.000000 7.966465 4.783481 2.170840 2.233249 0.000000 8.282721 1.408230 2.478727 3.010256 4.455948 0.000000 9.051406 2.394552 3.819197 4.471705 5.873885 1.545547 0.000000 6.748527 2.485055 2.993518 3.567662 4.417543 1.570866 2.463523 0.000000 8.259503 3.076688 4.805874 5.374445 6.640087 2.412044 1.525671 2.428833 0.000000 6.856175 3.417543 4.385248 5.057181 5.875765 2.476805 2.373405 1.541468 1.521455 0.000000 10.510403 2.846231 4.635174 5.091358 6.792037 2.631028 1.538731 3.885408 2.613503 3.826707 0.000000 8.878728 2.412700 1.448901 2.425709 3.584550 1.534164 2.518414 2.561768 3.721789 3.619053 3.299437 0.000000 6.026166 2.742900 3.560519 3.617488 4.488175 2.593679 3.672911 1.535403 3.388187 2.557313 4.891478 3.607144 0.000000 10.840187 3.087519 5.585710 5.742784 7.663201 3.438076 2.577279 4.531712 2.999278 4.387394 1.526517 4.428844 5.156899 0.000000 11.424296 4.340861 5.725394 6.372437 7.879006 3.876127 2.508495 4.963100 3.342141 4.583650 1.527703 4.294807 6.151506 2.490922 0.000000 4.523449 4.242381 4.534778 4.667328 4.924022 3.924044 4.878279 2.522293 4.340923 3.139953 6.224185 4.764954 1.502811 6.515766 7.362392 0.000000 8.019952 4.193190 1.332220 2.180015 1.314628 3.554827 4.830440 3.613123 5.679486 4.964451 5.800206 2.513563 4.109261 6.829063 6.762961 4.692797 0.000000 3.988688 5.149237 5.865698 5.983020 6.308109 4.897928 5.572048 3.482091 4.679001 3.550650 6.882059 5.938702 2.527197 6.979225 7.940595 1.391594 6.064322 0.000000 3.986977 5.052301 4.493817 4.694969 4.303570 4.592942 5.693121 3.230159 5.374191 4.038819 7.092410 5.035368 2.515701 7.578889 8.185770 1.394293 4.251780 2.386818 0.000000 2.701333 6.497588 6.906047 7.061733 7.042881 6.163900 6.821790 4.671050 5.887902 4.652476 8.186411 7.085352 3.808685 8.328281 9.170722 2.425573 6.892949 1.388296 2.770236 0.000000 2.702333 6.418006 5.772349 5.996018 5.301405 5.920151 6.920357 4.482992 6.458111 5.037521 8.363873 6.337873 3.799084 8.839676 9.384257 2.425874 5.349288 2.770863 1.385517 2.410086 0.000000 8.356146 4.056215 2.072779 1.311524 1.344077 4.125005 5.625026 4.327266 6.416578 5.862325 6.362951 3.464165 4.162366 7.028339 7.608137 4.866758 2.077577 6.223370 4.544852 7.117067 5.690060 0.000000 1.734562 7.027514 6.853550 7.054492 6.602677 6.584645 7.401789 5.066973 6.665831 5.283136 8.838135 7.243337 4.291615 9.158657 9.818051 2.788891 6.577480 2.390083 2.389571 1.384204 1.386733 6.877906 0.000000 9.178048 3.279042 3.895174 4.817568 5.893803 2.121578 1.098744 2.804424 2.109855 2.591745 2.134014 2.526170 4.245390 3.450119 2.503308 5.273091 4.708501 6.010575 5.900258 7.148678 7.053912 5.877249 7.598860 0.000000 6.449515 3.270090 2.681916 3.510469 3.800762 2.191689 3.127928 1.094431 3.276554 2.162489 4.578502 2.523924 2.133715 5.436801 5.514820 2.655671 2.917369 3.772932 2.869082 4.746095 4.056270 4.032084 4.848229 3.119828 0.000000 8.348304 2.917680 5.201077 5.513626 6.986969 2.766315 2.172940 2.819278 1.093484 2.161929 2.867960 4.246733 3.303606 2.683465 3.811807 4.330816 6.172688 4.523367 5.534558 5.805417 6.629635 6.576396 6.731454 3.038294 3.841036 0.000000 8.780446 4.097041 5.739135 6.397247 7.594163 3.397332 2.195448 3.400146 1.091717 2.190039 2.952497 4.556464 4.397108 3.301559 3.183070 5.191900 6.560948 5.356433 6.209629 6.456155 7.185472 7.443852 7.280901 2.444147 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1.090715 4.392375 4.029143 3.999221 5.688554 3.244208 6.854663 6.009811 8.064548 7.350163 3.875814 8.260115 2.978530 3.609927 4.598622 5.025100 4.975421 5.464225 2.218131 1.775341 0.000000 6.510807 2.797467 2.685795 2.641740 3.200845 2.776314 4.204584 2.173294 4.342619 3.522666 5.352018 3.248396 1.093040 5.788710 6.662622 2.128025 3.023182 3.311198 2.714184 4.490977 4.064175 2.923047 4.770267 4.643025 2.531663 4.370227 5.389929 4.228685 3.680605 5.325926 3.858416 4.085481 0.000000 6.542856 2.642360 4.034891 3.984221 4.944305 2.901380 3.894815 2.161980 3.466578 2.772732 5.028232 4.050644 1.092392 5.115521 6.332266 2.145592 4.622585 2.646885 3.404950 4.033958 4.570585 4.536513 4.799758 4.564774 3.042373 3.193066 4.462079 3.726069 2.539600 5.314202 4.673541 4.791948 1.754836 0.000000 8.808086 0.969899 2.527358 2.106068 4.090421 1.975880 3.253107 2.840535 3.871800 3.956270 3.759780 2.481928 2.780199 3.960602 5.254615 4.265391 3.702397 5.221553 5.018776 6.560614 6.396333 3.246064 7.042406 4.026343 3.529789 3.662777 4.931351 4.842367 4.404026 3.507542 3.522861 2.699970 2.396068 2.708331 0.000000 10.731524 2.441705 5.155020 5.112367 7.132689 3.202886 2.831204 4.341297 3.161341 4.360237 2.189502 4.193565 4.917279 1.090257 3.478414 6.319184 6.432219 6.835594 7.364164 8.203325 8.650919 6.379436 9.001628 3.866804 5.234494 2.571638 3.731709 5.214669 4.809302 2.525024 4.932864 3.938523 5.152229 4.438070 3.212391 0.000000 11.044200 3.747661 6.277592 6.520394 8.341162 3.981268 2.919112 4.863785 2.822362 4.323462 2.184750 5.076909 5.723721 1.094913 2.747023 6.937598 7.460178 7.272590 8.003019 8.544871 9.178866 7.778963 9.400898 3.740940 5.692557 2.393185 2.836769 4.960122 4.762667 3.059702 5.520216 4.920874 6.218417 5.283527 4.665719 1.770326 0.000000 12.202186 3.930684 6.178247 6.284227 8.291425 4.347689 3.526707 5.629580 4.093818 5.507961 2.168834 5.012683 6.469938 1.095100 2.761296 7.852688 7.464527 8.406088 8.806649 9.741690 10.090664 7.603500 10.493076 4.286654 6.365518 3.773048 4.292228 6.149753 6.101200 2.432797 5.558193 4.488270 6.694825 6.110090 4.669260 1.769722 1.763910 0.000000 11.327354 4.831982 5.553942 6.417694 7.659225 4.028149 2.780112 5.013233 3.810003 4.814660 2.189855 4.106220 6.453814 3.477602 1.094899 7.521631 6.442576 8.293179 8.025247 9.398700 9.159071 7.579912 9.774345 2.350116 5.139489 4.482172 3.667570 4.779578 5.805932 2.474268 3.829854 3.845170 6.769152 6.669852 5.560384 4.340482 3.786084 3.739381 0.000000 11.215959 4.881499 6.402742 7.118849 8.528275 4.310841 2.783118 5.097467 3.121024 4.438784 2.182925 4.962562 6.442769 2.814515 1.095737 7.469994 7.373586 7.970092 8.220095 9.083288 9.304093 8.328547 9.679735 2.763954 5.496113 3.601617 2.622714 4.510612 5.222761 3.061257 4.882935 4.845765 6.971369 6.417211 5.780144 3.804131 2.603542 3.197665 1.770005 0.000000 12.469613 5.084125 6.460490 7.034509 8.645442 4.754890 3.489678 5.937688 4.328749 5.666617 2.183697 5.048072 7.207621 2.716158 1.094835 8.427883 7.550898 9.092613 9.133835 10.300415 10.335316 8.308229 10.852650 3.584044 6.325978 4.619962 4.147829 5.877890 6.514025 2.501833 5.100359 4.551726 7.507510 7.175032 5.860597 3.743609 3.006411 2.511198 1.769374 1.767403 0.000000 7.654340 4.803266 2.129704 3.233536 2.156005 3.877784 4.967094 3.728338 5.816215 5.060490 5.992834 2.866478 4.131925 7.148192 6.798462 4.545239 1.078724 5.916991 3.951708 6.657134 4.970923 3.160555 6.239798 4.639009 2.913940 6.425875 6.606749 5.066395 5.776825 5.628581 2.535581 3.649304 3.655269 5.131573 4.496302 6.949559 7.769131 7.870850 6.325192 7.339470 7.633142 0.000000 4.876274 4.955574 6.087595 6.201773 6.600667 4.920865 5.539556 3.659878 4.565668 3.479113 6.830036 6.099927 2.749079 6.874818 7.886411 2.152480 6.330686 1.084681 3.388222 2.141706 3.871845 6.486978 3.376284 6.006121 4.235481 4.370749 5.214286 4.067903 2.569523 7.346561 6.448760 6.973106 3.614967 2.419686 5.125114 6.335351 6.711828 7.933046 8.204817 7.678255 8.815665 6.583728 0.000000 4.874588 5.022882 3.661986 4.210469 3.190950 4.348852 5.530179 3.216632 5.619372 4.320850 6.922462 4.362697 2.722302 7.722103 7.913496 2.154321 2.989371 3.387558 1.085073 3.871154 2.139739 3.909576 3.376467 5.472812 2.646227 6.032930 6.450901 4.427862 4.484072 6.930941 4.353368 5.401402 2.572881 3.746467 4.746042 7.315689 8.060238 8.673140 7.713336 8.135181 8.890450 2.945090 4.290549 0.000000 2.873963 7.269117 7.811303 8.046275 7.841074 7.006657 7.601874 5.533635 6.607122 5.296281 9.015040 7.984100 4.697560 9.211043 9.917149 3.417166 7.684109 2.158640 3.869270 1.083131 3.405900 8.035834 2.152674 7.832440 5.722129 6.612447 7.071517 5.459817 4.418669 9.543825 8.120650 8.972324 5.416872 4.721883 7.361502 8.752669 8.986153 10.290465 10.094388 9.621590 10.916792 7.725112 2.471445 4.954259 0.000000 2.872580 7.314997 6.109153 6.630349 5.294121 6.616900 7.595524 5.250910 7.376640 5.885368 9.085727 6.748207 4.681806 9.860832 9.939363 3.418513 5.276903 3.870366 2.156936 3.405217 1.083164 6.141503 2.154286 7.431401 4.668290 7.813716 8.029422 5.734768 5.749975 9.227294 6.578387 7.811403 4.783069 5.521692 7.101816 9.487581 10.035503 10.872323 9.699166 9.991463 10.977905 4.994509 4.954959 2.470650 4.298302 0.000000 8.882011 4.718676 3.141918 2.104865 2.153788 5.048022 6.563390 5.275795 7.280106 6.792444 7.188247 4.486600 4.597052 7.639717 8.533162 5.342218 3.146589 6.520102 5.266923 7.456141 6.375191 1.079370 7.376492 6.935381 5.297491 7.260509 8.347215 7.417714 7.134607 6.625247 5.201077 4.762035 3.506170 5.006622 3.785308 6.916116 8.427987 8.196484 8.514378 9.198382 9.119396 4.175083 6.893993 4.592410 8.402424 6.640707 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3647279 0.1295715 0.1043683 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= 669 669 669 669 669 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 2101.6329835774 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 -0.0575518192 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 2105.6008692297 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 -0.0580753017 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 2104.8248329731 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 -0.0581204578 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 2106.3233770906 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 -0.0583022027 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 2106.6828846179 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 -0.0583624446 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 2107.0988388503 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 -0.0584091287 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 2106.6988326743 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 -0.0583713088 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 2106.7957863837 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 -0.0584007414 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 2106.6170929476 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 -0.0583949222 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 2106.7029072202 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 -0.0584198487 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 2106.5842815796 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 -0.0584111784 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 2106.4846456678 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 -0.0584077822 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 2105.2885459833 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 -0.0583554946 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 2106.3607296422 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 -0.0584068275 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 2106.5181953115 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 -0.0584119691 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 2105.6211172005 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 -0.0584005639 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 2106.0868551612 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 -0.0584047384 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 2106.4894283973 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 -0.0584077040 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 2106.2422973646 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 -0.0583999008 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 2106.1624012371 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 -0.0584023957 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 2103.7514536670 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 -0.0581618947 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 2106.2186147924 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 -0.0584137482 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 2106.3879839722 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 -0.0584244190 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 2107.3984077966 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 -0.0585263710 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 2107.6959098078 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 -0.0585027300 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 2106.6394703759 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 -0.0584622199 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 2106.3746120069 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 -0.0584327860 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 2106.3475061991 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 -0.0584260008 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 2105.3242679880 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 -0.0583387923 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 2108.0188263869 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 -0.0586949436 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 2106.9492577005 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 -0.0585232743 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 2105.5426807366 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 -0.0584328343 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 2106.5663853501 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 -0.0585006515 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 2106.4820020838 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 -0.0584617285 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 2107.5048103929 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 -0.0586347454 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 2106.8552488119 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 -0.0585356699 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 2106.5168703743 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 -0.0584703874 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 2106.6875457635 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 -0.0585155649 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 2106.2042729217 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 -0.0584374943 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 2106.5542667222 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 -0.0584957942 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 2106.6786813458 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 -0.0585125519 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 2106.4016885919 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 -0.0584695746 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 2108.1578670145 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 -0.0586534239 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 2106.9062736398 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 -0.0585359024 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 2106.7008499549 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 -0.0585133462 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 2106.6395082393 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 -0.0585060723 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 2106.7037940087 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 -0.0585098997 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 2106.6700688320 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 -0.0585017654 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 2105.7732426590 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 -0.0583925534 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 2106.4332002849 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 -0.0584791169 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 2106.6021030733 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 -0.0584994130 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 2106.7989036742 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 -0.0585243157 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 2106.7561638470 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 -0.0585215064 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 2106.8442050503 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 -0.0585315931 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= 1.25D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.79D-07 NBFU= 655 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 -1399.74981196178 -1400.01189616594 -0.262084204160 -1400.36857530868 -0.356679142742 -1400.38770160348 -0.019126294796 -1400.39945292079 -0.011751317312 -1400.39993243785 -0.000479517063 -1400.39999169750 -0.000059259649 -1400.39999472660 -0.000003029097 -1400.39999498822 -0.000000261623 -1400.39999503878 -0.000000050554 -1400.39999504098 -0.000000002208 -1400.39999504141 -0.000000000425 -1400.39999504141 0.000000000004 -1400.39999504161 -0.000000000208 -1400.39999504149 0.000000000122 -1400.39999504 15 1.395711766575e+03 -7.512439035626e+03 2.599610745306e+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. 1.51283137e+00 -4.11357153e-01 -1.16703053e+00 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 0.013074477 0.007314141 -0.004472693 -0.001938140 -0.002988447 0.013735025 -0.008165895 0.005564253 -0.006861171 -0.006398433 -0.001768674 0.017394280 0.013251659 -0.005959243 -0.004799320 -0.000848671 0.002148272 -0.011411121 -0.003161796 0.000368387 -0.002589843 0.003855181 -0.000289187 -0.002772928 -0.002151769 0.005013989 0.001355252 0.001976157 0.005360816 -0.001899040 -0.001294513 -0.002413322 -0.000273489 -0.006422045 -0.000559178 -0.004353468 0.001662165 -0.001683389 0.003989837 -0.000894707 0.000834655 0.004942005 -0.003867861 0.000493111 -0.002815860 -0.000891328 -0.000945200 0.001378672 -0.001342106 0.005008484 -0.015888474 -0.003045722 0.002680395 0.003111421 -0.000431395 -0.005241110 -0.001813709 -0.000094316 0.004721540 0.002011014 0.002754963 -0.002965699 -0.002889592 0.010106140 -0.008401425 0.011265911 -0.006463947 -0.003630127 0.002014926 0.000276986 -0.000380481 0.000534976 -0.000319431 -0.000904116 0.001222478 0.000402303 -0.000923508 0.000694342 -0.000992305 0.000465131 -0.000356341 -0.000349238 -0.000250642 -0.001561087 0.000740123 -0.000033289 0.000599088 0.001382290 -0.000378465 0.000145033 0.000806048 0.000924827 -0.000399842 -0.000044528 0.000237359 0.001913463 -0.000979086 -0.000892766 -0.000726762 -0.001376114 0.000007515 -0.000265836 0.001290646 -0.001486688 0.000388922 0.002099021 -0.000688085 0.000119253 -0.000030563 0.001644753 -0.000636179 -0.001827210 -0.001066193 0.000293995 0.000678739 -0.000948341 -0.001846149 0.000521510 0.001909467 0.000131909 -0.001635781 -0.000667377 0.001089899 -0.000292428 0.000372266 0.000062728 -0.000936545 0.000265665 0.000467775 -0.000897028 -0.000749487 -0.000055077 0.000780980 0.001082687 0.000014291 0.001148413 0.000035725 -0.000647172 0.000285102 -0.000239003 0.000458663 0.017394280 0.004090972 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40360980192 -1400.40361118163 -0.000001379711 -1400.40361118824 -0.000000006617 -1400.40361120285 -0.000000014611 -1400.40361120424 -0.000000001381 -1400.40361120448 -0.000000000240 -1400.40361120452 -0.000000000044 -1400.40361120434 0.000000000177 -1400.40361120 8 1.395101339950e+03 -7.492051514059e+03 2.589766640016e+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) PT625270.500S Sun Sep 5 13:55:07 2021 1.46796078e+00 -4.45333844e-01 -1.19174783e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.4036112 4.118E-9 5.347E-6 -9.0093028,-0.2700923,9.2793951,-2.2361509,9.3093194,5.759713 C01 [X(C18H24Cl1N3O1)] -1.658514 -0.0850057 -1.0077694 -0.000007325 -0.000004948 0.000001212 0.000005813 -0.000004289 -0.000007631 -0.000016314 -0.000025686 0.000008100 -0.000008645 0.000000334 0.000003727 -0.000006674 -0.000015104 -0.000013989 0.000000465 -0.000003190 0.000004257 -0.000005730 -0.000003899 -0.000000153 0.000004483 0.000010866 0.000000100 0.000002180 0.000003525 0.000001322 0.000002200 -0.000007020 0.000009241 -0.000003298 0.000001771 0.000003298 0.000005465 -0.000000771 -0.000003803 -0.000003699 0.000001888 0.000000031 0.000001280 -0.000001581 0.000000695 0.000002645 -0.000000431 0.000000874 -0.000005174 -0.000000323 -0.000001704 0.000017818 0.000021020 -0.000001372 0.000001517 0.000000579 0.000001342 0.000001094 0.000001705 -0.000002701 -0.000002707 -0.000002781 -0.000000968 -0.000003246 -0.000001732 0.000002196 0.000006662 0.000011882 0.000003447 0.000010349 0.000006785 -0.000005293 -0.000000623 -0.000002896 0.000002938 0.000003076 0.000006169 0.000003283 0.000000203 -0.000000329 0.000001222 0.000000246 -0.000000146 0.000002882 0.000001440 -0.000001624 -0.000002520 0.000004625 0.000002221 0.000004754 0.000002477 0.000000693 0.000000546 -0.000010238 -0.000002393 -0.000001013 -0.000002624 0.000000495 0.000000934 -0.000003302 0.000007929 -0.000005270 0.000002128 0.000001127 -0.000003571 -0.000000187 -0.000000058 -0.000004453 0.000002304 -0.000001453 0.000003723 0.000000753 -0.000001231 0.000002952 0.000000956 -0.000000576 0.000002376 -0.000001206 0.000001321 0.000000179 -0.000000745 0.000001152 0.000002274 0.000000684 0.000000290 0.000002150 -0.000002625 -0.000001787 -0.000002853 0.000000128 -0.000001024 -0.000001209 0.000004659 0.000005034 -0.000005053 0.000000945 0.000000522 0.000000602 -0.000000540 0.000000300 -0.000002149 -0.000001693 -0.000002340 -0.000004952 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-DEPAZ20 PAULAPLA Optimization ipconazole_RSR CONF33 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 CONF33 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/CONF33/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 1.7709 1.4357 0.9699 1.3612 1.4606 1.3424 1.3244 1.3283 1.3583 1.5492 1.5702 1.5383 1.5354 1.5482 1.0984 1.5574 1.5424 1.0937 1.5357 1.0932 1.0927 1.0938 1.092 1.5356 1.5368 1.0964 1.0897 1.0907 1.5109 1.093 1.0924 1.0903 1.0949 1.0951 1.0949 1.0957 1.0948 1.3982 1.4009 1.0787 1.3954 1.0847 1.3924 1.0851 1.3893 1.0831 1.3916 1.0832 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.9 120.9353 109.357 129.5274 102.9673 103.0613 107.9899 112.2169 109.7343 103.7836 110.8234 112.0918 102.6196 117.382 104.8349 117.3261 106.6264 106.9808 105.6784 113.9102 107.2394 113.3464 109.0426 107.4049 103.3305 109.9488 112.7694 110.159 112.9402 107.6679 105.733 109.9824 111.9545 110.0813 112.2376 106.8843 114.4869 109.9449 107.6121 109.7638 107.3467 107.3995 112.5445 106.9053 107.8265 110.1211 110.2969 109.0208 112.316 109.9345 109.0875 108.5528 109.9706 106.8293 111.8672 111.2026 109.9305 108.2219 108.1543 107.3043 111.5272 110.9234 111.0389 107.7994 107.8081 107.5733 121.6151 120.2545 118.1203 110.276 122.8275 126.8958 121.4146 119.6756 118.9094 121.4701 119.588 118.9405 118.8099 120.6187 120.5713 118.7729 120.7051 120.5213 114.3366 121.9157 123.7476 119.3547 119.234 121.4107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 164.3809 -81.8394 43.4789 -175.7995 -0.2337 65.6188 -173.3531 -56.2531 -108.9546 12.0734 129.1734 0.4296 -179.8719 175.4974 -4.8041 -0.0334 -179.926 -0.419 179.8978 0.2815 -179.8281 81.0773 -49.1437 -167.6614 -38.1975 -168.4185 73.0638 -158.7023 71.0768 -47.4409 -97.8358 27.2415 145.938 18.5049 143.5822 -97.7214 138.1486 -96.774 21.9224 -66.3203 174.5096 54.1401 174.5042 55.3341 -65.0354 59.0698 -60.1003 179.5302 43.6364 -73.9302 165.9039 173.8915 56.3249 -63.841 -66.2817 176.1516 55.9857 84.8847 -151.0218 -34.3452 -38.1115 85.9821 -157.3413 -157.7508 -33.6573 83.0193 8.115 -110.7013 130.6271 -117.3113 123.8724 5.2008 123.1087 4.2923 -114.3792 170.4203 49.4414 -67.3916 -68.694 170.3271 53.4942 51.8183 -69.1606 174.0064 -31.9545 86.7963 -154.2857 85.4647 -155.7845 -36.8665 -154.1077 -35.357 83.5611 -54.2204 66.9171 -174.3956 -178.4104 -57.2729 61.4144 65.1584 -173.7041 -55.0168 59.3608 -60.8127 179.6238 -173.8468 65.9797 -53.5838 -57.4489 -177.6224 62.8141 102.8658 -75.9612 -135.3643 45.8087 -18.8198 162.3532 -178.5074 1.7276 0.3437 -179.4212 178.5626 -1.8728 -0.3047 179.2598 -0.0568 -179.9248 179.7099 -0.1581 -0.0201 179.6715 -179.5875 0.1042 -179.9958 -0.2844 -0.1278 179.5837 -179.9662 0.322 0.3416 -179.3702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00264 0.00280 0.00292 0.00314 0.00360 0.00482 0.00580 0.00692 0.00920 0.01248 0.01579 0.01720 0.01743 0.01798 0.01989 0.02056 0.02246 0.02388 0.02555 0.02643 0.02859 0.02883 0.03655 0.03699 0.03813 0.03856 0.03940 0.04051 0.04229 0.04269 0.04319 0.04360 0.04522 0.04579 0.04586 0.04619 0.04738 0.04797 0.04837 0.04978 0.05040 0.05519 0.05542 0.05750 0.05948 0.06286 0.06758 0.07104 0.07256 0.07923 0.08370 0.08538 0.09374 0.10910 0.11227 0.11538 0.11612 0.11685 0.11804 0.11871 0.12158 0.12526 0.12737 0.12853 0.13470 0.14171 0.14189 0.14631 0.15045 0.15248 0.16726 0.17041 0.17944 0.18222 0.18484 0.18755 0.19224 0.19346 0.19419 0.20133 0.20563 0.21075 0.22072 0.23421 0.23648 0.23687 0.24780 0.25729 0.25783 0.26463 0.27388 0.27926 0.28180 0.29144 0.29333 0.29736 0.31266 0.32015 0.32115 0.32575 0.32686 0.32697 0.32816 0.32895 0.32900 0.33119 0.33201 0.33475 0.33676 0.33835 0.33880 0.33923 0.34075 0.34377 0.34702 0.34784 0.35432 0.35643 0.35924 0.36069 0.36537 0.36941 0.37275 0.39308 0.40698 0.40764 0.41830 0.45653 0.46142 0.46217 0.49124 0.50177 0.50566 0.56249 Angle between quadratic step and forces= 74.75 degrees. 1 2 0.00044274 0.00000010 0.00000004 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 3.34643 2.71311 1.83284 2.57231 2.76012 2.53673 2.50270 2.51005 2.56673 2.92750 2.96717 2.90688 2.90156 2.92561 2.07561 2.94302 2.91465 2.06673 2.90214 2.06583 2.06495 2.06696 2.06350 2.90189 2.90415 2.07189 2.05924 2.06115 2.85519 2.06555 2.06432 2.06029 2.06909 2.06944 2.06906 2.07064 2.06894 2.64220 2.64736 2.03849 2.63684 2.04975 2.63131 2.05049 2.62538 2.04682 2.62981 2.04688 2.03971 1.90066 2.11072 1.90864 2.26068 1.79712 1.79876 1.88478 1.95855 1.91522 1.81137 1.93423 1.95637 1.79105 2.04870 1.82971 2.04773 1.86098 1.86717 1.84444 1.98811 1.87168 1.97827 1.90315 1.87457 1.80346 1.91897 1.96820 1.92264 1.97118 1.87916 1.84539 1.91956 1.95398 1.92128 1.95891 1.86548 1.99817 1.91890 1.87819 1.91574 1.87355 1.87448 1.96427 1.86585 1.88193 1.92198 1.92504 1.90277 1.96028 1.91872 1.90394 1.89460 1.91935 1.86452 1.95245 1.94085 1.91865 1.88883 1.88765 1.87281 1.94652 1.93598 1.93799 1.88145 1.88161 1.87751 2.12258 2.09884 2.06159 1.92468 2.14374 2.21475 2.11908 2.08873 2.07536 2.12005 2.08721 2.07590 2.07362 2.10519 2.10437 2.07298 2.10670 2.10349 1.99555 2.12783 2.15980 2.08313 2.08103 2.11902 2.86899 -1.42837 0.75885 -3.06828 -0.00408 1.14526 -3.02558 -0.98180 -1.90162 0.21072 2.25450 0.00750 -3.13936 3.06301 -0.08385 -0.00058 -3.14030 -0.00731 3.13981 0.00491 -3.13859 1.41507 -0.85772 -2.92624 -0.66667 -2.93946 1.27520 -2.76988 1.24052 -0.82800 -1.70756 0.47545 2.54710 0.32297 2.50598 -1.70556 2.41115 -1.68903 0.38262 -1.15751 3.04577 0.94492 3.04567 0.96576 -1.13508 1.03096 -1.04895 3.13339 0.76160 -1.29033 2.89557 3.03498 0.98306 -1.11424 -1.15683 3.07443 0.97714 1.48152 -2.63583 -0.59944 -0.66517 1.50067 -2.74612 -2.75327 -0.58743 1.44896 0.14163 -1.93210 2.27987 -2.04747 2.16198 0.09077 2.14865 0.07491 -1.99629 2.97439 0.86291 -1.17621 -1.19894 2.97277 0.93365 0.90440 -1.20708 3.03699 -0.55771 1.51488 -2.69279 1.49164 -2.71895 -0.64344 -2.68969 -0.61710 1.45842 -0.94632 1.16792 -3.04378 -3.11385 -0.99960 1.07188 1.13723 -3.03171 -0.96022 1.03604 -1.06138 3.13503 -3.03420 1.15156 -0.93521 -1.00267 -3.10010 1.09631 1.79535 -1.32577 -2.36255 0.79951 -0.32847 2.83360 -3.11554 0.03015 0.00600 -3.13149 3.11651 -0.03269 -0.00532 3.12867 -0.00099 -3.14028 3.13653 -0.00276 -0.00035 3.13586 -3.13439 0.00182 -3.14152 -0.00496 -0.00223 3.13433 -3.14100 0.00562 0.00596 -3.13060 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.08872 2.07536 2.12005 2.08724 2.07587 2.07363 2.10519 2.10436 2.07300 2.10669 2.10349 1.99556 2.12782 2.15980 2.08315 2.08103 2.11899 2.86869 -1.42871 0.75862 -3.06800 -0.00417 1.14550 -3.02519 -0.98145 -1.90093 0.21157 2.25531 0.00768 -3.13941 3.06278 -0.08431 -0.00060 -3.14018 -0.00749 3.13987 0.00504 -3.13862 1.41492 -0.85787 -2.92636 -0.66676 -2.93955 1.27515 -2.77010 1.24030 -0.82820 -1.70733 0.47561 2.54729 0.32318 2.50613 -1.70538 2.41137 -1.68887 0.38281 -1.15730 3.04580 0.94503 3.04591 0.96583 -1.13494 1.03117 -1.04891 3.13351 0.76153 -1.29040 2.89552 3.03494 0.98301 -1.11425 -1.15688 3.07438 0.97711 1.48137 -2.63594 -0.59958 -0.66534 1.50054 -2.74628 -2.75345 -0.58758 1.44878 0.14138 -1.93239 2.27961 -2.04768 2.16173 0.09055 2.14845 0.07469 -1.99650 2.97469 0.86319 -1.17594 -1.19868 2.97301 0.93388 0.90464 -1.20686 3.03720 -0.55751 1.51508 -2.69258 1.49184 -2.71876 -0.64324 -2.68950 -0.61691 1.45861 -0.94633 1.16792 -3.04378 -3.11386 -0.99961 1.07188 1.13722 -3.03172 -0.96024 1.03597 -1.06146 3.13495 -3.03424 1.15152 -0.93526 -1.00271 -3.10014 1.09627 1.79545 -1.32577 -2.36246 0.79951 -0.32836 2.83361 -3.11566 0.03003 0.00598 -3.13152 3.11665 -0.03257 -0.00527 3.12869 -0.00100 -3.14027 3.13652 -0.00274 -0.00038 3.13583 -3.13440 0.00182 -3.14149 -0.00494 -0.00222 3.13433 -3.14101 0.00561 0.00595 -3.13061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.002040 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.553820e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.8442050503 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 -0.0585315931 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.871953 0.000000 8.446929 2.975522 0.000000 8.851308 2.915601 1.361206 0.000000 7.892021 4.782188 2.191359 2.254200 0.000000 8.326388 1.435718 2.494469 3.094392 4.466409 0.000000 9.073706 2.415587 3.849929 4.546501 5.904873 1.549164 0.000000 6.788592 2.496288 3.024627 3.701859 4.426608 1.570158 2.454463 0.000000 8.385806 2.982415 4.854245 5.443776 6.682642 2.407663 1.535439 2.465968 0.000000 6.880307 3.313437 4.501065 5.184957 5.966710 2.492480 2.409037 1.557377 1.535745 0.000000 10.597309 2.934869 4.613825 5.116544 6.789293 2.646290 1.548168 3.907355 2.633790 3.869550 0.000000 8.877034 2.432888 1.460594 2.455674 3.617400 1.538252 2.541731 2.578443 3.773397 3.750499 3.249629 0.000000 6.075137 2.814202 3.341677 3.543835 4.130129 2.609097 3.773871 1.542366 3.576820 2.590004 5.070659 3.491098 0.000000 11.123517 3.111383 5.521454 5.703485 7.620911 3.449049 2.593400 4.615661 3.027075 4.429560 1.535615 4.342589 5.471244 0.000000 11.407182 4.436650 5.745580 6.432534 7.913248 3.900223 2.526225 4.957728 3.374120 4.637720 1.536811 4.296985 6.295948 2.513146 0.000000 4.564597 4.317800 4.395755 4.694325 4.632121 3.942953 4.941279 2.536033 4.506800 3.164882 6.363398 4.688732 1.510903 6.814860 7.447538 0.000000 7.859529 4.176228 1.342378 2.205937 1.328263 3.533191 4.839133 3.568147 5.713226 5.055954 5.770769 2.535950 3.721834 6.768916 6.773980 4.356258 0.000000 4.029304 5.156962 5.727651 5.947159 5.990578 4.918046 5.680261 3.495188 4.887382 3.571415 7.081486 5.890814 2.540196 7.338407 8.112791 1.398192 5.753291 0.000000 4.026831 5.194725 4.425629 4.876984 4.149546 4.607608 5.675783 3.242845 5.467722 4.053411 7.132312 4.954011 2.525536 7.796629 8.128007 1.400922 3.960471 2.400822 0.000000 2.734619 6.524224 6.811062 7.089026 6.788023 6.184940 6.897769 4.685864 6.062355 4.664176 8.348911 7.052200 3.827382 8.663275 9.286880 2.436343 6.624546 1.395357 2.786147 0.000000 2.734896 6.552127 5.745507 6.206654 5.215213 5.936493 6.892251 4.497170 6.542434 5.045314 8.390517 6.280460 3.815711 9.056513 9.298551 2.436836 5.125687 2.787226 1.392430 2.425289 0.000000 8.498468 4.096117 2.101404 1.324372 1.358258 4.186235 5.689990 4.427204 6.478405 5.973583 6.389957 3.502102 3.975261 6.999899 7.669372 4.788689 2.103469 6.070159 4.676649 7.043144 5.869473 0.000000 1.770853 7.103573 6.798845 7.180312 6.442361 6.596885 7.410693 5.075012 6.780308 5.283231 8.916207 7.198403 4.304341 9.423346 9.808982 2.793744 6.342659 2.396990 2.396025 1.389294 1.391633 6.939596 0.000000 9.025063 3.315858 3.961297 4.923076 5.949352 2.116042 1.098367 2.714628 2.128164 2.632926 2.143940 2.603977 4.216941 3.471484 2.528132 5.188004 4.745335 5.993457 5.700864 7.086560 6.836773 5.968477 7.439828 0.000000 6.509614 3.331305 2.843711 3.813633 4.022806 2.163184 2.983274 1.093668 3.217955 2.175541 4.447041 2.544619 2.141062 5.399838 5.312042 2.684904 3.026673 3.807316 2.894584 4.784116 4.086156 4.350598 4.877363 2.843966 0.000000 8.665471 2.758470 5.191546 5.519053 6.980261 2.744034 2.167487 2.916870 1.093190 2.170423 2.870548 4.234370 3.629825 2.694598 3.831625 4.661305 6.158036 4.898012 5.802958 6.153228 6.900869 6.581297 7.031269 3.043360 3.873720 0.000000 8.861287 4.016692 5.804477 6.476255 7.656394 3.395661 2.202346 3.414244 1.092727 2.204710 2.967964 4.625316 4.571175 3.326458 3.212873 5.336249 6.617923 5.570666 6.253436 6.625525 7.213542 7.518553 7.359286 2.470075 4.007528 1.764712 0.000000 6.727304 4.227521 4.925478 5.812332 6.306796 3.160527 2.871882 2.187702 2.169886 1.093790 4.335588 4.134147 3.338902 5.111966 4.797483 3.590175 5.289819 3.979401 4.188552 4.830131 5.004854 6.524589 5.268230 2.664327 2.289302 3.044100 2.417506 0.000000 6.321883 3.826996 5.220778 5.736223 6.464013 3.319141 3.358397 2.211196 2.195487 1.091955 4.716028 4.653053 2.610483 5.006617 5.525885 2.867102 5.712034 2.852544 3.961595 3.925820 4.799721 6.422271 4.764615 3.702291 2.890096 2.413318 2.728788 1.755713 0.000000 10.974004 2.894849 4.118156 4.553151 6.299910 2.707594 2.150832 4.190859 3.502096 4.521952 1.096396 2.822908 5.267156 2.136390 2.138127 6.636165 5.328252 7.511658 7.288261 8.797911 8.603848 5.844821 9.265472 2.602255 4.620549 3.714921 3.981169 4.997894 5.411631 0.000000 8.779131 3.372819 2.060687 3.317406 3.918209 2.169547 2.743830 2.819167 3.958673 3.809996 3.568654 1.089700 3.966829 4.886417 4.272833 4.927213 2.640890 6.133151 4.995727 7.171497 6.214560 4.149263 7.186819 2.345469 2.413031 4.653356 4.644117 3.896148 4.805566 3.248927 0.000000 9.951904 2.649478 2.073258 2.704760 4.195362 2.172529 2.824965 3.524974 4.243039 4.549880 2.971994 1.090715 4.392375 4.029143 3.999221 5.688554 3.244208 6.854663 6.009811 8.064548 7.350163 3.875814 8.260115 2.978530 3.609927 4.598622 5.025100 4.975421 5.464225 2.218131 1.775341 0.000000 6.510807 2.797467 2.685795 2.641740 3.200845 2.776314 4.204584 2.173294 4.342619 3.522666 5.352018 3.248396 1.093040 5.788710 6.662622 2.128025 3.023182 3.311198 2.714184 4.490977 4.064175 2.923047 4.770267 4.643025 2.531663 4.370227 5.389929 4.228685 3.680605 5.325926 3.858416 4.085481 0.000000 6.542856 2.642360 4.034891 3.984221 4.944305 2.901380 3.894815 2.161980 3.466578 2.772732 5.028232 4.050644 1.092392 5.115521 6.332266 2.145592 4.622585 2.646885 3.404950 4.033958 4.570585 4.536513 4.799758 4.564774 3.042373 3.193066 4.462079 3.726069 2.539600 5.314202 4.673541 4.791948 1.754836 0.000000 8.808086 0.969899 2.527358 2.106068 4.090421 1.975880 3.253107 2.840535 3.871800 3.956270 3.759780 2.481928 2.780199 3.960602 5.254615 4.265391 3.702397 5.221553 5.018776 6.560614 6.396333 3.246064 7.042406 4.026343 3.529789 3.662777 4.931351 4.842367 4.404026 3.507542 3.522861 2.699970 2.396068 2.708331 0.000000 10.731524 2.441705 5.155020 5.112367 7.132689 3.202886 2.831204 4.341297 3.161341 4.360237 2.189502 4.193565 4.917279 1.090257 3.478414 6.319184 6.432219 6.835594 7.364164 8.203325 8.650919 6.379436 9.001628 3.866804 5.234494 2.571638 3.731709 5.214669 4.809302 2.525024 4.932864 3.938523 5.152229 4.438070 3.212391 0.000000 11.044200 3.747661 6.277592 6.520394 8.341162 3.981268 2.919112 4.863785 2.822362 4.323462 2.184750 5.076909 5.723721 1.094913 2.747023 6.937598 7.460178 7.272590 8.003019 8.544871 9.178866 7.778963 9.400898 3.740940 5.692557 2.393185 2.836769 4.960122 4.762667 3.059702 5.520216 4.920874 6.218417 5.283527 4.665719 1.770326 0.000000 12.202186 3.930684 6.178247 6.284227 8.291425 4.347689 3.526707 5.629580 4.093818 5.507961 2.168834 5.012683 6.469938 1.095100 2.761296 7.852688 7.464527 8.406088 8.806649 9.741690 10.090664 7.603500 10.493076 4.286654 6.365518 3.773048 4.292228 6.149753 6.101200 2.432797 5.558193 4.488270 6.694825 6.110090 4.669260 1.769722 1.763910 0.000000 11.327354 4.831982 5.553942 6.417694 7.659225 4.028149 2.780112 5.013233 3.810003 4.814660 2.189855 4.106220 6.453814 3.477602 1.094899 7.521631 6.442576 8.293179 8.025247 9.398700 9.159071 7.579912 9.774345 2.350116 5.139489 4.482172 3.667570 4.779578 5.805932 2.474268 3.829854 3.845170 6.769152 6.669852 5.560384 4.340482 3.786084 3.739381 0.000000 11.215959 4.881499 6.402742 7.118849 8.528275 4.310841 2.783118 5.097467 3.121024 4.438784 2.182925 4.962562 6.442769 2.814515 1.095737 7.469994 7.373586 7.970092 8.220095 9.083288 9.304093 8.328547 9.679735 2.763954 5.496113 3.601617 2.622714 4.510612 5.222761 3.061257 4.882935 4.845765 6.971369 6.417211 5.780144 3.804131 2.603542 3.197665 1.770005 0.000000 12.469613 5.084125 6.460490 7.034509 8.645442 4.754890 3.489678 5.937688 4.328749 5.666617 2.183697 5.048072 7.207621 2.716158 1.094835 8.427883 7.550898 9.092613 9.133835 10.300415 10.335316 8.308229 10.852650 3.584044 6.325978 4.619962 4.147829 5.877890 6.514025 2.501833 5.100359 4.551726 7.507510 7.175032 5.860597 3.743609 3.006411 2.511198 1.769374 1.767403 0.000000 7.654340 4.803266 2.129704 3.233536 2.156005 3.877784 4.967094 3.728338 5.816215 5.060490 5.992834 2.866478 4.131925 7.148192 6.798462 4.545239 1.078724 5.916991 3.951708 6.657134 4.970923 3.160555 6.239798 4.639009 2.913940 6.425875 6.606749 5.066395 5.776825 5.628581 2.535581 3.649304 3.655269 5.131573 4.496302 6.949559 7.769131 7.870850 6.325192 7.339470 7.633142 0.000000 4.876274 4.955574 6.087595 6.201773 6.600667 4.920865 5.539556 3.659878 4.565668 3.479113 6.830036 6.099927 2.749079 6.874818 7.886411 2.152480 6.330686 1.084681 3.388222 2.141706 3.871845 6.486978 3.376284 6.006121 4.235481 4.370749 5.214286 4.067903 2.569523 7.346561 6.448760 6.973106 3.614967 2.419686 5.125114 6.335351 6.711828 7.933046 8.204817 7.678255 8.815665 6.583728 0.000000 4.874588 5.022882 3.661986 4.210469 3.190950 4.348852 5.530179 3.216632 5.619372 4.320850 6.922462 4.362697 2.722302 7.722103 7.913496 2.154321 2.989371 3.387558 1.085073 3.871154 2.139739 3.909576 3.376467 5.472812 2.646227 6.032930 6.450901 4.427862 4.484072 6.930941 4.353368 5.401402 2.572881 3.746467 4.746042 7.315689 8.060238 8.673140 7.713336 8.135181 8.890450 2.945090 4.290549 0.000000 2.873963 7.269117 7.811303 8.046275 7.841074 7.006657 7.601874 5.533635 6.607122 5.296281 9.015040 7.984100 4.697560 9.211043 9.917149 3.417166 7.684109 2.158640 3.869270 1.083131 3.405900 8.035834 2.152674 7.832440 5.722129 6.612447 7.071517 5.459817 4.418669 9.543825 8.120650 8.972324 5.416872 4.721883 7.361502 8.752669 8.986153 10.290465 10.094388 9.621590 10.916792 7.725112 2.471445 4.954259 0.000000 2.872580 7.314997 6.109153 6.630349 5.294121 6.616900 7.595524 5.250910 7.376640 5.885368 9.085727 6.748207 4.681806 9.860832 9.939363 3.418513 5.276903 3.870366 2.156936 3.405217 1.083164 6.141503 2.154286 7.431401 4.668290 7.813716 8.029422 5.734768 5.749975 9.227294 6.578387 7.811403 4.783069 5.521692 7.101816 9.487581 10.035503 10.872323 9.699166 9.991463 10.977905 4.994509 4.954959 2.470650 4.298302 0.000000 8.882011 4.718676 3.141918 2.104865 2.153788 5.048022 6.563390 5.275795 7.280106 6.792444 7.188247 4.486600 4.597052 7.639717 8.533162 5.342218 3.146589 6.520102 5.266923 7.456141 6.375191 1.079370 7.376492 6.935381 5.297491 7.260509 8.347215 7.417714 7.134607 6.625247 5.201077 4.762035 3.506170 5.006622 3.785308 6.916116 8.427987 8.196484 8.514378 9.198382 9.119396 4.175083 6.893993 4.592410 8.402424 6.640707 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3647279 0.1295715 0.1043683 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= 1.25D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.79D-07 NBFU= 655 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 -1400.40361120449 -1400.40361120 1 1.395101338800e+03 -7.492051514039e+03 2.589766641146e+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= 5.04D-14 1.00D-09 XBig12= 2.46D+02 7.05D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 4.21D+01 1.28D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 3.02D-01 3.92D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.18D-03 2.69D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.26D-06 2.16D-04. 119 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 5.98D-09 8.67D-06. 35 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 9.49D-12 2.73D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.08D-14 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 862 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.200 -7.257 314.593 21.339 -14.479 284.893 391.225 -5.019 342.373 29.973 -20.654 331.539 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148574.500S Sun Sep 5 15:38:30 2021 1.46795892e+00 -4.45333984e-01 -1.19174802e+00 3.76200055e+02 -7.25726199e+00 3.14593047e+02 2.13387510e+01 -1.44787290e+01 2.84893481e+02 -18.5867 -12.7907 -0.0011 -0.0007 0.0019 4.2644 19.8941 32.9042 39.1662 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 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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/CONF33 #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 CONF33 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 2106.8442050503 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 -0.0585315931 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.871953 0.000000 8.446929 2.975522 0.000000 8.851308 2.915601 1.361206 0.000000 7.892021 4.782188 2.191359 2.254200 0.000000 8.326388 1.435718 2.494469 3.094392 4.466409 0.000000 9.073706 2.415587 3.849929 4.546501 5.904873 1.549164 0.000000 6.788592 2.496288 3.024627 3.701859 4.426608 1.570158 2.454463 0.000000 8.385806 2.982415 4.854245 5.443776 6.682642 2.407663 1.535439 2.465968 0.000000 6.880307 3.313437 4.501065 5.184957 5.966710 2.492480 2.409037 1.557377 1.535745 0.000000 10.597309 2.934869 4.613825 5.116544 6.789293 2.646290 1.548168 3.907355 2.633790 3.869550 0.000000 8.877034 2.432888 1.460594 2.455674 3.617400 1.538252 2.541731 2.578443 3.773397 3.750499 3.249629 0.000000 6.075137 2.814202 3.341677 3.543835 4.130129 2.609097 3.773871 1.542366 3.576820 2.590004 5.070659 3.491098 0.000000 11.123517 3.111383 5.521454 5.703485 7.620911 3.449049 2.593400 4.615661 3.027075 4.429560 1.535615 4.342589 5.471244 0.000000 11.407182 4.436650 5.745580 6.432534 7.913248 3.900223 2.526225 4.957728 3.374120 4.637720 1.536811 4.296985 6.295948 2.513146 0.000000 4.564597 4.317800 4.395755 4.694325 4.632121 3.942953 4.941279 2.536033 4.506800 3.164882 6.363398 4.688732 1.510903 6.814860 7.447538 0.000000 7.859529 4.176228 1.342378 2.205937 1.328263 3.533191 4.839133 3.568147 5.713226 5.055954 5.770769 2.535950 3.721834 6.768916 6.773980 4.356258 0.000000 4.029304 5.156962 5.727651 5.947159 5.990578 4.918046 5.680261 3.495188 4.887382 3.571415 7.081486 5.890814 2.540196 7.338407 8.112791 1.398192 5.753291 0.000000 4.026831 5.194725 4.425629 4.876984 4.149546 4.607608 5.675783 3.242845 5.467722 4.053411 7.132312 4.954011 2.525536 7.796629 8.128007 1.400922 3.960471 2.400822 0.000000 2.734619 6.524224 6.811062 7.089026 6.788023 6.184940 6.897769 4.685864 6.062355 4.664176 8.348911 7.052200 3.827382 8.663275 9.286880 2.436343 6.624546 1.395357 2.786147 0.000000 2.734896 6.552127 5.745507 6.206654 5.215213 5.936493 6.892251 4.497170 6.542434 5.045314 8.390517 6.280460 3.815711 9.056513 9.298551 2.436836 5.125687 2.787226 1.392430 2.425289 0.000000 8.498468 4.096117 2.101404 1.324372 1.358258 4.186235 5.689990 4.427204 6.478405 5.973583 6.389957 3.502102 3.975261 6.999899 7.669372 4.788689 2.103469 6.070159 4.676649 7.043144 5.869473 0.000000 1.770853 7.103573 6.798845 7.180312 6.442361 6.596885 7.410693 5.075012 6.780308 5.283231 8.916207 7.198403 4.304341 9.423346 9.808982 2.793744 6.342659 2.396990 2.396025 1.389294 1.391633 6.939596 0.000000 9.025063 3.315858 3.961297 4.923076 5.949352 2.116042 1.098367 2.714628 2.128164 2.632926 2.143940 2.603977 4.216941 3.471484 2.528132 5.188004 4.745335 5.993457 5.700864 7.086560 6.836773 5.968477 7.439828 0.000000 6.509614 3.331305 2.843711 3.813633 4.022806 2.163184 2.983274 1.093668 3.217955 2.175541 4.447041 2.544619 2.141062 5.399838 5.312042 2.684904 3.026673 3.807316 2.894584 4.784116 4.086156 4.350598 4.877363 2.843966 0.000000 8.665471 2.758470 5.191546 5.519053 6.980261 2.744034 2.167487 2.916870 1.093190 2.170423 2.870548 4.234370 3.629825 2.694598 3.831625 4.661305 6.158036 4.898012 5.802958 6.153228 6.900869 6.581297 7.031269 3.043360 3.873720 0.000000 8.861287 4.016692 5.804477 6.476255 7.656394 3.395661 2.202346 3.414244 1.092727 2.204710 2.967964 4.625316 4.571175 3.326458 3.212873 5.336249 6.617923 5.570666 6.253436 6.625525 7.213542 7.518553 7.359286 2.470075 4.007528 1.764712 0.000000 6.727304 4.227521 4.925478 5.812332 6.306796 3.160527 2.871882 2.187702 2.169886 1.093790 4.335588 4.134147 3.338902 5.111966 4.797483 3.590175 5.289819 3.979401 4.188552 4.830131 5.004854 6.524589 5.268230 2.664327 2.289302 3.044100 2.417506 0.000000 6.321883 3.826996 5.220778 5.736223 6.464013 3.319141 3.358397 2.211196 2.195487 1.091955 4.716028 4.653053 2.610483 5.006617 5.525885 2.867102 5.712034 2.852544 3.961595 3.925820 4.799721 6.422271 4.764615 3.702291 2.890096 2.413318 2.728788 1.755713 0.000000 10.974004 2.894849 4.118156 4.553151 6.299910 2.707594 2.150832 4.190859 3.502096 4.521952 1.096396 2.822908 5.267156 2.136390 2.138127 6.636165 5.328252 7.511658 7.288261 8.797911 8.603848 5.844821 9.265472 2.602255 4.620549 3.714921 3.981169 4.997894 5.411631 0.000000 8.779131 3.372819 2.060687 3.317406 3.918209 2.169547 2.743830 2.819167 3.958673 3.809996 3.568654 1.089700 3.966829 4.886417 4.272833 4.927213 2.640890 6.133151 4.995727 7.171497 6.214560 4.149263 7.186819 2.345469 2.413031 4.653356 4.644117 3.896148 4.805566 3.248927 0.000000 9.951904 2.649478 2.073258 2.704760 4.195362 2.172529 2.824965 3.524974 4.243039 4.549880 2.971994 1.090715 4.392375 4.029143 3.999221 5.688554 3.244208 6.854663 6.009811 8.064548 7.350163 3.875814 8.260115 2.978530 3.609927 4.598622 5.025100 4.975421 5.464225 2.218131 1.775341 0.000000 6.510807 2.797467 2.685795 2.641740 3.200845 2.776314 4.204584 2.173294 4.342619 3.522666 5.352018 3.248396 1.093040 5.788710 6.662622 2.128025 3.023182 3.311198 2.714184 4.490977 4.064175 2.923047 4.770267 4.643025 2.531663 4.370227 5.389929 4.228685 3.680605 5.325926 3.858416 4.085481 0.000000 6.542856 2.642360 4.034891 3.984221 4.944305 2.901380 3.894815 2.161980 3.466578 2.772732 5.028232 4.050644 1.092392 5.115521 6.332266 2.145592 4.622585 2.646885 3.404950 4.033958 4.570585 4.536513 4.799758 4.564774 3.042373 3.193066 4.462079 3.726069 2.539600 5.314202 4.673541 4.791948 1.754836 0.000000 8.808086 0.969899 2.527358 2.106068 4.090421 1.975880 3.253107 2.840535 3.871800 3.956270 3.759780 2.481928 2.780199 3.960602 5.254615 4.265391 3.702397 5.221553 5.018776 6.560614 6.396333 3.246064 7.042406 4.026343 3.529789 3.662777 4.931351 4.842367 4.404026 3.507542 3.522861 2.699970 2.396068 2.708331 0.000000 10.731524 2.441705 5.155020 5.112367 7.132689 3.202886 2.831204 4.341297 3.161341 4.360237 2.189502 4.193565 4.917279 1.090257 3.478414 6.319184 6.432219 6.835594 7.364164 8.203325 8.650919 6.379436 9.001628 3.866804 5.234494 2.571638 3.731709 5.214669 4.809302 2.525024 4.932864 3.938523 5.152229 4.438070 3.212391 0.000000 11.044200 3.747661 6.277592 6.520394 8.341162 3.981268 2.919112 4.863785 2.822362 4.323462 2.184750 5.076909 5.723721 1.094913 2.747023 6.937598 7.460178 7.272590 8.003019 8.544871 9.178866 7.778963 9.400898 3.740940 5.692557 2.393185 2.836769 4.960122 4.762667 3.059702 5.520216 4.920874 6.218417 5.283527 4.665719 1.770326 0.000000 12.202186 3.930684 6.178247 6.284227 8.291425 4.347689 3.526707 5.629580 4.093818 5.507961 2.168834 5.012683 6.469938 1.095100 2.761296 7.852688 7.464527 8.406088 8.806649 9.741690 10.090664 7.603500 10.493076 4.286654 6.365518 3.773048 4.292228 6.149753 6.101200 2.432797 5.558193 4.488270 6.694825 6.110090 4.669260 1.769722 1.763910 0.000000 11.327354 4.831982 5.553942 6.417694 7.659225 4.028149 2.780112 5.013233 3.810003 4.814660 2.189855 4.106220 6.453814 3.477602 1.094899 7.521631 6.442576 8.293179 8.025247 9.398700 9.159071 7.579912 9.774345 2.350116 5.139489 4.482172 3.667570 4.779578 5.805932 2.474268 3.829854 3.845170 6.769152 6.669852 5.560384 4.340482 3.786084 3.739381 0.000000 11.215959 4.881499 6.402742 7.118849 8.528275 4.310841 2.783118 5.097467 3.121024 4.438784 2.182925 4.962562 6.442769 2.814515 1.095737 7.469994 7.373586 7.970092 8.220095 9.083288 9.304093 8.328547 9.679735 2.763954 5.496113 3.601617 2.622714 4.510612 5.222761 3.061257 4.882935 4.845765 6.971369 6.417211 5.780144 3.804131 2.603542 3.197665 1.770005 0.000000 12.469613 5.084125 6.460490 7.034509 8.645442 4.754890 3.489678 5.937688 4.328749 5.666617 2.183697 5.048072 7.207621 2.716158 1.094835 8.427883 7.550898 9.092613 9.133835 10.300415 10.335316 8.308229 10.852650 3.584044 6.325978 4.619962 4.147829 5.877890 6.514025 2.501833 5.100359 4.551726 7.507510 7.175032 5.860597 3.743609 3.006411 2.511198 1.769374 1.767403 0.000000 7.654340 4.803266 2.129704 3.233536 2.156005 3.877784 4.967094 3.728338 5.816215 5.060490 5.992834 2.866478 4.131925 7.148192 6.798462 4.545239 1.078724 5.916991 3.951708 6.657134 4.970923 3.160555 6.239798 4.639009 2.913940 6.425875 6.606749 5.066395 5.776825 5.628581 2.535581 3.649304 3.655269 5.131573 4.496302 6.949559 7.769131 7.870850 6.325192 7.339470 7.633142 0.000000 4.876274 4.955574 6.087595 6.201773 6.600667 4.920865 5.539556 3.659878 4.565668 3.479113 6.830036 6.099927 2.749079 6.874818 7.886411 2.152480 6.330686 1.084681 3.388222 2.141706 3.871845 6.486978 3.376284 6.006121 4.235481 4.370749 5.214286 4.067903 2.569523 7.346561 6.448760 6.973106 3.614967 2.419686 5.125114 6.335351 6.711828 7.933046 8.204817 7.678255 8.815665 6.583728 0.000000 4.874588 5.022882 3.661986 4.210469 3.190950 4.348852 5.530179 3.216632 5.619372 4.320850 6.922462 4.362697 2.722302 7.722103 7.913496 2.154321 2.989371 3.387558 1.085073 3.871154 2.139739 3.909576 3.376467 5.472812 2.646227 6.032930 6.450901 4.427862 4.484072 6.930941 4.353368 5.401402 2.572881 3.746467 4.746042 7.315689 8.060238 8.673140 7.713336 8.135181 8.890450 2.945090 4.290549 0.000000 2.873963 7.269117 7.811303 8.046275 7.841074 7.006657 7.601874 5.533635 6.607122 5.296281 9.015040 7.984100 4.697560 9.211043 9.917149 3.417166 7.684109 2.158640 3.869270 1.083131 3.405900 8.035834 2.152674 7.832440 5.722129 6.612447 7.071517 5.459817 4.418669 9.543825 8.120650 8.972324 5.416872 4.721883 7.361502 8.752669 8.986153 10.290465 10.094388 9.621590 10.916792 7.725112 2.471445 4.954259 0.000000 2.872580 7.314997 6.109153 6.630349 5.294121 6.616900 7.595524 5.250910 7.376640 5.885368 9.085727 6.748207 4.681806 9.860832 9.939363 3.418513 5.276903 3.870366 2.156936 3.405217 1.083164 6.141503 2.154286 7.431401 4.668290 7.813716 8.029422 5.734768 5.749975 9.227294 6.578387 7.811403 4.783069 5.521692 7.101816 9.487581 10.035503 10.872323 9.699166 9.991463 10.977905 4.994509 4.954959 2.470650 4.298302 0.000000 8.882011 4.718676 3.141918 2.104865 2.153788 5.048022 6.563390 5.275795 7.280106 6.792444 7.188247 4.486600 4.597052 7.639717 8.533162 5.342218 3.146589 6.520102 5.266923 7.456141 6.375191 1.079370 7.376492 6.935381 5.297491 7.260509 8.347215 7.417714 7.134607 6.625247 5.201077 4.762035 3.506170 5.006622 3.785308 6.916116 8.427987 8.196484 8.514378 9.198382 9.119396 4.175083 6.893993 4.592410 8.402424 6.640707 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3647279 0.1295715 0.1043683 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= 1.25D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.79D-07 NBFU= 655 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 -1400.40361120440 -1400.40361120450 -0.000000000103 -1400.40361120 2 1.395101339602e+03 -7.492051513786e+03 2.589766640092e+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. PT1988.400S Sun Sep 5 15:39:58 2021 GINC-DEPAZ20 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4036112 RMSD=6.354e-09 Dipole=-1.6585134,-0.0850054,-1.0077696 Quadrupole=-9.0092997,-0.2700925,9.2793922,-2.2361487,9.3093177,5.7597128 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3053949014 3.1510432309 -1.077069296 0 -2.0633558553 -1.0103854326 1.5866826105 0 -0.692665639 -2.7572087194 -0.3941119256 0 -0.4393624502 -3.3086862305 0.8243260758 0 1.3084652138 -3.6344332928 -0.5614600925 0 -1.9699235139 -0.695436183 0.1890543402 0 -3.2113524736 0.1477344333 -0.1954288449 0 -0.7602105244 0.2547403982 -0.1258365617 0 -2.8166987191 1.5569842835 0.2691515821 0 -1.3605616941 1.6898127397 -0.2004588271 0 -4.5971900732 -0.3836626784 0.2449071864 0 -1.9148596735 -1.9941371362 -0.6334810009 0 0.4078005101 0.1320435568 0.8739570406 0 -5.0031366317 0.0048811236 1.6740169359 0 -5.6758988569 0.0809431343 -0.7462124796 0 1.6368182906 0.8816337941 0.415201887 0 0.3613525066 -2.9574179729 -1.2009211335 0 1.9883128753 2.1186110406 0.9640922979 0 2.4461446424 0.3559184588 -0.6002766781 0 3.1071372882 2.8216858742 0.5158307065 0 3.5677205068 1.0391851056 -1.0629600666 0 0.7722768817 -3.8213393733 0.6724086197 0 3.8821959131 2.2711406295 -0.497244127 0 -3.2092362831 0.1667632269 -1.2936286186 0 -0.3774842444 -0.0236617316 -1.1117994601 0 -2.8680168826 1.6183073994 1.3594132814 0 -3.4680335878 2.3343111373 -0.1377603243 0 -1.3301620631 2.0545719036 -1.2311887814 0 -0.7945026224 2.4011198959 0.4045076985 0 -4.5617440454 -1.4786220753 0.2014167526 0 -1.9417825544 -1.7647958662 -1.6984337655 0 -2.7622908272 -2.6347724746 -0.3862825389 0 0.6726124827 -0.9196144302 1.0104363931 0 0.084810523 0.5058688912 1.8482531605 0 -1.4440357902 -1.7288930967 1.7889015782 0 -4.2467884587 -0.2846674714 2.4039205439 0 -5.1662262028 1.0841796497 1.7597574834 0 -5.9430209393 -0.4889086066 1.9424062321 0 -5.4696200681 -0.2754135584 -1.7607382533 0 -5.7310854973 1.1747629407 -0.7801555313 0 -6.6635948684 -0.2909911437 -0.4550331202 0 0.3925010045 -2.6061472917 -2.2203734832 0 1.3847627687 2.5447177523 1.7582549165 0 2.2022684283 -0.6080027029 -1.034745151 0 3.3682668979 3.7785154518 0.9511013304 0 4.187880291 0.6186653183 -1.8451429783 0 1.2757998162 -4.3424822474 1.4723546361 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/CONF33 #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 CONF33 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 2106.8442050503 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 -0.0585315931 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.871953 0.000000 8.446929 2.975522 0.000000 8.851308 2.915601 1.361206 0.000000 7.892021 4.782188 2.191359 2.254200 0.000000 8.326388 1.435718 2.494469 3.094392 4.466409 0.000000 9.073706 2.415587 3.849929 4.546501 5.904873 1.549164 0.000000 6.788592 2.496288 3.024627 3.701859 4.426608 1.570158 2.454463 0.000000 8.385806 2.982415 4.854245 5.443776 6.682642 2.407663 1.535439 2.465968 0.000000 6.880307 3.313437 4.501065 5.184957 5.966710 2.492480 2.409037 1.557377 1.535745 0.000000 10.597309 2.934869 4.613825 5.116544 6.789293 2.646290 1.548168 3.907355 2.633790 3.869550 0.000000 8.877034 2.432888 1.460594 2.455674 3.617400 1.538252 2.541731 2.578443 3.773397 3.750499 3.249629 0.000000 6.075137 2.814202 3.341677 3.543835 4.130129 2.609097 3.773871 1.542366 3.576820 2.590004 5.070659 3.491098 0.000000 11.123517 3.111383 5.521454 5.703485 7.620911 3.449049 2.593400 4.615661 3.027075 4.429560 1.535615 4.342589 5.471244 0.000000 11.407182 4.436650 5.745580 6.432534 7.913248 3.900223 2.526225 4.957728 3.374120 4.637720 1.536811 4.296985 6.295948 2.513146 0.000000 4.564597 4.317800 4.395755 4.694325 4.632121 3.942953 4.941279 2.536033 4.506800 3.164882 6.363398 4.688732 1.510903 6.814860 7.447538 0.000000 7.859529 4.176228 1.342378 2.205937 1.328263 3.533191 4.839133 3.568147 5.713226 5.055954 5.770769 2.535950 3.721834 6.768916 6.773980 4.356258 0.000000 4.029304 5.156962 5.727651 5.947159 5.990578 4.918046 5.680261 3.495188 4.887382 3.571415 7.081486 5.890814 2.540196 7.338407 8.112791 1.398192 5.753291 0.000000 4.026831 5.194725 4.425629 4.876984 4.149546 4.607608 5.675783 3.242845 5.467722 4.053411 7.132312 4.954011 2.525536 7.796629 8.128007 1.400922 3.960471 2.400822 0.000000 2.734619 6.524224 6.811062 7.089026 6.788023 6.184940 6.897769 4.685864 6.062355 4.664176 8.348911 7.052200 3.827382 8.663275 9.286880 2.436343 6.624546 1.395357 2.786147 0.000000 2.734896 6.552127 5.745507 6.206654 5.215213 5.936493 6.892251 4.497170 6.542434 5.045314 8.390517 6.280460 3.815711 9.056513 9.298551 2.436836 5.125687 2.787226 1.392430 2.425289 0.000000 8.498468 4.096117 2.101404 1.324372 1.358258 4.186235 5.689990 4.427204 6.478405 5.973583 6.389957 3.502102 3.975261 6.999899 7.669372 4.788689 2.103469 6.070159 4.676649 7.043144 5.869473 0.000000 1.770853 7.103573 6.798845 7.180312 6.442361 6.596885 7.410693 5.075012 6.780308 5.283231 8.916207 7.198403 4.304341 9.423346 9.808982 2.793744 6.342659 2.396990 2.396025 1.389294 1.391633 6.939596 0.000000 9.025063 3.315858 3.961297 4.923076 5.949352 2.116042 1.098367 2.714628 2.128164 2.632926 2.143940 2.603977 4.216941 3.471484 2.528132 5.188004 4.745335 5.993457 5.700864 7.086560 6.836773 5.968477 7.439828 0.000000 6.509614 3.331305 2.843711 3.813633 4.022806 2.163184 2.983274 1.093668 3.217955 2.175541 4.447041 2.544619 2.141062 5.399838 5.312042 2.684904 3.026673 3.807316 2.894584 4.784116 4.086156 4.350598 4.877363 2.843966 0.000000 8.665471 2.758470 5.191546 5.519053 6.980261 2.744034 2.167487 2.916870 1.093190 2.170423 2.870548 4.234370 3.629825 2.694598 3.831625 4.661305 6.158036 4.898012 5.802958 6.153228 6.900869 6.581297 7.031269 3.043360 3.873720 0.000000 8.861287 4.016692 5.804477 6.476255 7.656394 3.395661 2.202346 3.414244 1.092727 2.204710 2.967964 4.625316 4.571175 3.326458 3.212873 5.336249 6.617923 5.570666 6.253436 6.625525 7.213542 7.518553 7.359286 2.470075 4.007528 1.764712 0.000000 6.727304 4.227521 4.925478 5.812332 6.306796 3.160527 2.871882 2.187702 2.169886 1.093790 4.335588 4.134147 3.338902 5.111966 4.797483 3.590175 5.289819 3.979401 4.188552 4.830131 5.004854 6.524589 5.268230 2.664327 2.289302 3.044100 2.417506 0.000000 6.321883 3.826996 5.220778 5.736223 6.464013 3.319141 3.358397 2.211196 2.195487 1.091955 4.716028 4.653053 2.610483 5.006617 5.525885 2.867102 5.712034 2.852544 3.961595 3.925820 4.799721 6.422271 4.764615 3.702291 2.890096 2.413318 2.728788 1.755713 0.000000 10.974004 2.894849 4.118156 4.553151 6.299910 2.707594 2.150832 4.190859 3.502096 4.521952 1.096396 2.822908 5.267156 2.136390 2.138127 6.636165 5.328252 7.511658 7.288261 8.797911 8.603848 5.844821 9.265472 2.602255 4.620549 3.714921 3.981169 4.997894 5.411631 0.000000 8.779131 3.372819 2.060687 3.317406 3.918209 2.169547 2.743830 2.819167 3.958673 3.809996 3.568654 1.089700 3.966829 4.886417 4.272833 4.927213 2.640890 6.133151 4.995727 7.171497 6.214560 4.149263 7.186819 2.345469 2.413031 4.653356 4.644117 3.896148 4.805566 3.248927 0.000000 9.951904 2.649478 2.073258 2.704760 4.195362 2.172529 2.824965 3.524974 4.243039 4.549880 2.971994 1.090715 4.392375 4.029143 3.999221 5.688554 3.244208 6.854663 6.009811 8.064548 7.350163 3.875814 8.260115 2.978530 3.609927 4.598622 5.025100 4.975421 5.464225 2.218131 1.775341 0.000000 6.510807 2.797467 2.685795 2.641740 3.200845 2.776314 4.204584 2.173294 4.342619 3.522666 5.352018 3.248396 1.093040 5.788710 6.662622 2.128025 3.023182 3.311198 2.714184 4.490977 4.064175 2.923047 4.770267 4.643025 2.531663 4.370227 5.389929 4.228685 3.680605 5.325926 3.858416 4.085481 0.000000 6.542856 2.642360 4.034891 3.984221 4.944305 2.901380 3.894815 2.161980 3.466578 2.772732 5.028232 4.050644 1.092392 5.115521 6.332266 2.145592 4.622585 2.646885 3.404950 4.033958 4.570585 4.536513 4.799758 4.564774 3.042373 3.193066 4.462079 3.726069 2.539600 5.314202 4.673541 4.791948 1.754836 0.000000 8.808086 0.969899 2.527358 2.106068 4.090421 1.975880 3.253107 2.840535 3.871800 3.956270 3.759780 2.481928 2.780199 3.960602 5.254615 4.265391 3.702397 5.221553 5.018776 6.560614 6.396333 3.246064 7.042406 4.026343 3.529789 3.662777 4.931351 4.842367 4.404026 3.507542 3.522861 2.699970 2.396068 2.708331 0.000000 10.731524 2.441705 5.155020 5.112367 7.132689 3.202886 2.831204 4.341297 3.161341 4.360237 2.189502 4.193565 4.917279 1.090257 3.478414 6.319184 6.432219 6.835594 7.364164 8.203325 8.650919 6.379436 9.001628 3.866804 5.234494 2.571638 3.731709 5.214669 4.809302 2.525024 4.932864 3.938523 5.152229 4.438070 3.212391 0.000000 11.044200 3.747661 6.277592 6.520394 8.341162 3.981268 2.919112 4.863785 2.822362 4.323462 2.184750 5.076909 5.723721 1.094913 2.747023 6.937598 7.460178 7.272590 8.003019 8.544871 9.178866 7.778963 9.400898 3.740940 5.692557 2.393185 2.836769 4.960122 4.762667 3.059702 5.520216 4.920874 6.218417 5.283527 4.665719 1.770326 0.000000 12.202186 3.930684 6.178247 6.284227 8.291425 4.347689 3.526707 5.629580 4.093818 5.507961 2.168834 5.012683 6.469938 1.095100 2.761296 7.852688 7.464527 8.406088 8.806649 9.741690 10.090664 7.603500 10.493076 4.286654 6.365518 3.773048 4.292228 6.149753 6.101200 2.432797 5.558193 4.488270 6.694825 6.110090 4.669260 1.769722 1.763910 0.000000 11.327354 4.831982 5.553942 6.417694 7.659225 4.028149 2.780112 5.013233 3.810003 4.814660 2.189855 4.106220 6.453814 3.477602 1.094899 7.521631 6.442576 8.293179 8.025247 9.398700 9.159071 7.579912 9.774345 2.350116 5.139489 4.482172 3.667570 4.779578 5.805932 2.474268 3.829854 3.845170 6.769152 6.669852 5.560384 4.340482 3.786084 3.739381 0.000000 11.215959 4.881499 6.402742 7.118849 8.528275 4.310841 2.783118 5.097467 3.121024 4.438784 2.182925 4.962562 6.442769 2.814515 1.095737 7.469994 7.373586 7.970092 8.220095 9.083288 9.304093 8.328547 9.679735 2.763954 5.496113 3.601617 2.622714 4.510612 5.222761 3.061257 4.882935 4.845765 6.971369 6.417211 5.780144 3.804131 2.603542 3.197665 1.770005 0.000000 12.469613 5.084125 6.460490 7.034509 8.645442 4.754890 3.489678 5.937688 4.328749 5.666617 2.183697 5.048072 7.207621 2.716158 1.094835 8.427883 7.550898 9.092613 9.133835 10.300415 10.335316 8.308229 10.852650 3.584044 6.325978 4.619962 4.147829 5.877890 6.514025 2.501833 5.100359 4.551726 7.507510 7.175032 5.860597 3.743609 3.006411 2.511198 1.769374 1.767403 0.000000 7.654340 4.803266 2.129704 3.233536 2.156005 3.877784 4.967094 3.728338 5.816215 5.060490 5.992834 2.866478 4.131925 7.148192 6.798462 4.545239 1.078724 5.916991 3.951708 6.657134 4.970923 3.160555 6.239798 4.639009 2.913940 6.425875 6.606749 5.066395 5.776825 5.628581 2.535581 3.649304 3.655269 5.131573 4.496302 6.949559 7.769131 7.870850 6.325192 7.339470 7.633142 0.000000 4.876274 4.955574 6.087595 6.201773 6.600667 4.920865 5.539556 3.659878 4.565668 3.479113 6.830036 6.099927 2.749079 6.874818 7.886411 2.152480 6.330686 1.084681 3.388222 2.141706 3.871845 6.486978 3.376284 6.006121 4.235481 4.370749 5.214286 4.067903 2.569523 7.346561 6.448760 6.973106 3.614967 2.419686 5.125114 6.335351 6.711828 7.933046 8.204817 7.678255 8.815665 6.583728 0.000000 4.874588 5.022882 3.661986 4.210469 3.190950 4.348852 5.530179 3.216632 5.619372 4.320850 6.922462 4.362697 2.722302 7.722103 7.913496 2.154321 2.989371 3.387558 1.085073 3.871154 2.139739 3.909576 3.376467 5.472812 2.646227 6.032930 6.450901 4.427862 4.484072 6.930941 4.353368 5.401402 2.572881 3.746467 4.746042 7.315689 8.060238 8.673140 7.713336 8.135181 8.890450 2.945090 4.290549 0.000000 2.873963 7.269117 7.811303 8.046275 7.841074 7.006657 7.601874 5.533635 6.607122 5.296281 9.015040 7.984100 4.697560 9.211043 9.917149 3.417166 7.684109 2.158640 3.869270 1.083131 3.405900 8.035834 2.152674 7.832440 5.722129 6.612447 7.071517 5.459817 4.418669 9.543825 8.120650 8.972324 5.416872 4.721883 7.361502 8.752669 8.986153 10.290465 10.094388 9.621590 10.916792 7.725112 2.471445 4.954259 0.000000 2.872580 7.314997 6.109153 6.630349 5.294121 6.616900 7.595524 5.250910 7.376640 5.885368 9.085727 6.748207 4.681806 9.860832 9.939363 3.418513 5.276903 3.870366 2.156936 3.405217 1.083164 6.141503 2.154286 7.431401 4.668290 7.813716 8.029422 5.734768 5.749975 9.227294 6.578387 7.811403 4.783069 5.521692 7.101816 9.487581 10.035503 10.872323 9.699166 9.991463 10.977905 4.994509 4.954959 2.470650 4.298302 0.000000 8.882011 4.718676 3.141918 2.104865 2.153788 5.048022 6.563390 5.275795 7.280106 6.792444 7.188247 4.486600 4.597052 7.639717 8.533162 5.342218 3.146589 6.520102 5.266923 7.456141 6.375191 1.079370 7.376492 6.935381 5.297491 7.260509 8.347215 7.417714 7.134607 6.625247 5.201077 4.762035 3.506170 5.006622 3.785308 6.916116 8.427987 8.196484 8.514378 9.198382 9.119396 4.175083 6.893993 4.592410 8.402424 6.640707 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3647279 0.1295715 0.1043683 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= 1.25D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.79D-07 NBFU= 655 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 -1400.40361120440 -1400.40361120444 -0.000000000039 -1400.40361120 2 1.395101339602e+03 -7.492051513786e+03 2.589766640092e+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 5.0739 244.36 0.0100 0.000 88 90 0.14848 88 91 0.31480 89 90 0.57054 89 91 -0.20674 -1400.21715039 2 Singlet-A 5.5648 222.80 0.2279 0.000 88 90 -0.25108 89 90 0.24915 89 91 0.60242 3 Singlet-A 5.6464 219.58 0.0022 0.000 89 92 0.67612 89 93 0.10812 89 94 -0.10112 4 Singlet-A 5.8191 213.07 0.0003 0.000 89 92 0.14895 89 93 -0.44664 89 94 0.48427 89 95 0.11472 5 Singlet-A 6.0438 205.14 0.0065 0.000 89 93 0.40683 89 94 0.44442 89 95 -0.34532 6 Singlet-A 6.0959 203.39 0.0175 0.000 87 90 0.64314 87 92 -0.14855 88 90 -0.11396 88 91 -0.12077 7 Singlet-A 6.1573 201.36 0.0098 0.000 85 92 -0.11953 87 90 0.14409 87 91 0.35883 87 92 0.51086 88 91 -0.15944 88 92 -0.13341 8 Singlet-A 6.2192 199.36 0.1271 0.000 87 91 0.53510 87 92 -0.34539 88 90 0.22709 89 91 0.11116 9 Singlet-A 6.2835 197.32 0.0707 0.000 87 91 0.14740 88 90 -0.21914 88 92 0.60699 88 93 0.12347 10 Singlet-A 6.3193 196.20 0.2222 0.000 86 90 -0.15312 87 90 0.21124 87 92 0.13796 88 90 0.12404 88 91 0.44498 88 92 0.14221 89 90 -0.20677 89 91 0.11015 89 93 0.11040 89 95 0.22241 PT63368.600S Sun Sep 5 16:24:08 2021 GINC-DEPAZ20 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4036112 RMSD=6.348e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3053949014 3.1510432309 -1.077069296 0 -2.0633558553 -1.0103854326 1.5866826105 0 -0.692665639 -2.7572087194 -0.3941119256 0 -0.4393624502 -3.3086862305 0.8243260758 0 1.3084652138 -3.6344332928 -0.5614600925 0 -1.9699235139 -0.695436183 0.1890543402 0 -3.2113524736 0.1477344333 -0.1954288449 0 -0.7602105244 0.2547403982 -0.1258365617 0 -2.8166987191 1.5569842835 0.2691515821 0 -1.3605616941 1.6898127397 -0.2004588271 0 -4.5971900732 -0.3836626784 0.2449071864 0 -1.9148596735 -1.9941371362 -0.6334810009 0 0.4078005101 0.1320435568 0.8739570406 0 -5.0031366317 0.0048811236 1.6740169359 0 -5.6758988569 0.0809431343 -0.7462124796 0 1.6368182906 0.8816337941 0.415201887 0 0.3613525066 -2.9574179729 -1.2009211335 0 1.9883128753 2.1186110406 0.9640922979 0 2.4461446424 0.3559184588 -0.6002766781 0 3.1071372882 2.8216858742 0.5158307065 0 3.5677205068 1.0391851056 -1.0629600666 0 0.7722768817 -3.8213393733 0.6724086197 0 3.8821959131 2.2711406295 -0.497244127 0 -3.2092362831 0.1667632269 -1.2936286186 0 -0.3774842444 -0.0236617316 -1.1117994601 0 -2.8680168826 1.6183073994 1.3594132814 0 -3.4680335878 2.3343111373 -0.1377603243 0 -1.3301620631 2.0545719036 -1.2311887814 0 -0.7945026224 2.4011198959 0.4045076985 0 -4.5617440454 -1.4786220753 0.2014167526 0 -1.9417825544 -1.7647958662 -1.6984337655 0 -2.7622908272 -2.6347724746 -0.3862825389 0 0.6726124827 -0.9196144302 1.0104363931 0 0.084810523 0.5058688912 1.8482531605 0 -1.4440357902 -1.7288930967 1.7889015782 0 -4.2467884587 -0.2846674714 2.4039205439 0 -5.1662262028 1.0841796497 1.7597574834 0 -5.9430209393 -0.4889086066 1.9424062321 0 -5.4696200681 -0.2754135584 -1.7607382533 0 -5.7310854973 1.1747629407 -0.7801555313 0 -6.6635948684 -0.2909911437 -0.4550331202 0 0.3925010045 -2.6061472917 -2.2203734832 0 1.3847627687 2.5447177523 1.7582549165 0 2.2022684283 -0.6080027029 -1.034745151 0 3.3682668979 3.7785154518 0.9511013304 0 4.187880291 0.6186653183 -1.8451429783 0 1.2757998162 -4.3424822474 1.4723546361 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/CONF33 #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 CONF33 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 2106.8442050503 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 -0.0585315931 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.871953 0.000000 8.446929 2.975522 0.000000 8.851308 2.915601 1.361206 0.000000 7.892021 4.782188 2.191359 2.254200 0.000000 8.326388 1.435718 2.494469 3.094392 4.466409 0.000000 9.073706 2.415587 3.849929 4.546501 5.904873 1.549164 0.000000 6.788592 2.496288 3.024627 3.701859 4.426608 1.570158 2.454463 0.000000 8.385806 2.982415 4.854245 5.443776 6.682642 2.407663 1.535439 2.465968 0.000000 6.880307 3.313437 4.501065 5.184957 5.966710 2.492480 2.409037 1.557377 1.535745 0.000000 10.597309 2.934869 4.613825 5.116544 6.789293 2.646290 1.548168 3.907355 2.633790 3.869550 0.000000 8.877034 2.432888 1.460594 2.455674 3.617400 1.538252 2.541731 2.578443 3.773397 3.750499 3.249629 0.000000 6.075137 2.814202 3.341677 3.543835 4.130129 2.609097 3.773871 1.542366 3.576820 2.590004 5.070659 3.491098 0.000000 11.123517 3.111383 5.521454 5.703485 7.620911 3.449049 2.593400 4.615661 3.027075 4.429560 1.535615 4.342589 5.471244 0.000000 11.407182 4.436650 5.745580 6.432534 7.913248 3.900223 2.526225 4.957728 3.374120 4.637720 1.536811 4.296985 6.295948 2.513146 0.000000 4.564597 4.317800 4.395755 4.694325 4.632121 3.942953 4.941279 2.536033 4.506800 3.164882 6.363398 4.688732 1.510903 6.814860 7.447538 0.000000 7.859529 4.176228 1.342378 2.205937 1.328263 3.533191 4.839133 3.568147 5.713226 5.055954 5.770769 2.535950 3.721834 6.768916 6.773980 4.356258 0.000000 4.029304 5.156962 5.727651 5.947159 5.990578 4.918046 5.680261 3.495188 4.887382 3.571415 7.081486 5.890814 2.540196 7.338407 8.112791 1.398192 5.753291 0.000000 4.026831 5.194725 4.425629 4.876984 4.149546 4.607608 5.675783 3.242845 5.467722 4.053411 7.132312 4.954011 2.525536 7.796629 8.128007 1.400922 3.960471 2.400822 0.000000 2.734619 6.524224 6.811062 7.089026 6.788023 6.184940 6.897769 4.685864 6.062355 4.664176 8.348911 7.052200 3.827382 8.663275 9.286880 2.436343 6.624546 1.395357 2.786147 0.000000 2.734896 6.552127 5.745507 6.206654 5.215213 5.936493 6.892251 4.497170 6.542434 5.045314 8.390517 6.280460 3.815711 9.056513 9.298551 2.436836 5.125687 2.787226 1.392430 2.425289 0.000000 8.498468 4.096117 2.101404 1.324372 1.358258 4.186235 5.689990 4.427204 6.478405 5.973583 6.389957 3.502102 3.975261 6.999899 7.669372 4.788689 2.103469 6.070159 4.676649 7.043144 5.869473 0.000000 1.770853 7.103573 6.798845 7.180312 6.442361 6.596885 7.410693 5.075012 6.780308 5.283231 8.916207 7.198403 4.304341 9.423346 9.808982 2.793744 6.342659 2.396990 2.396025 1.389294 1.391633 6.939596 0.000000 9.025063 3.315858 3.961297 4.923076 5.949352 2.116042 1.098367 2.714628 2.128164 2.632926 2.143940 2.603977 4.216941 3.471484 2.528132 5.188004 4.745335 5.993457 5.700864 7.086560 6.836773 5.968477 7.439828 0.000000 6.509614 3.331305 2.843711 3.813633 4.022806 2.163184 2.983274 1.093668 3.217955 2.175541 4.447041 2.544619 2.141062 5.399838 5.312042 2.684904 3.026673 3.807316 2.894584 4.784116 4.086156 4.350598 4.877363 2.843966 0.000000 8.665471 2.758470 5.191546 5.519053 6.980261 2.744034 2.167487 2.916870 1.093190 2.170423 2.870548 4.234370 3.629825 2.694598 3.831625 4.661305 6.158036 4.898012 5.802958 6.153228 6.900869 6.581297 7.031269 3.043360 3.873720 0.000000 8.861287 4.016692 5.804477 6.476255 7.656394 3.395661 2.202346 3.414244 1.092727 2.204710 2.967964 4.625316 4.571175 3.326458 3.212873 5.336249 6.617923 5.570666 6.253436 6.625525 7.213542 7.518553 7.359286 2.470075 4.007528 1.764712 0.000000 6.727304 4.227521 4.925478 5.812332 6.306796 3.160527 2.871882 2.187702 2.169886 1.093790 4.335588 4.134147 3.338902 5.111966 4.797483 3.590175 5.289819 3.979401 4.188552 4.830131 5.004854 6.524589 5.268230 2.664327 2.289302 3.044100 2.417506 0.000000 6.321883 3.826996 5.220778 5.736223 6.464013 3.319141 3.358397 2.211196 2.195487 1.091955 4.716028 4.653053 2.610483 5.006617 5.525885 2.867102 5.712034 2.852544 3.961595 3.925820 4.799721 6.422271 4.764615 3.702291 2.890096 2.413318 2.728788 1.755713 0.000000 10.974004 2.894849 4.118156 4.553151 6.299910 2.707594 2.150832 4.190859 3.502096 4.521952 1.096396 2.822908 5.267156 2.136390 2.138127 6.636165 5.328252 7.511658 7.288261 8.797911 8.603848 5.844821 9.265472 2.602255 4.620549 3.714921 3.981169 4.997894 5.411631 0.000000 8.779131 3.372819 2.060687 3.317406 3.918209 2.169547 2.743830 2.819167 3.958673 3.809996 3.568654 1.089700 3.966829 4.886417 4.272833 4.927213 2.640890 6.133151 4.995727 7.171497 6.214560 4.149263 7.186819 2.345469 2.413031 4.653356 4.644117 3.896148 4.805566 3.248927 0.000000 9.951904 2.649478 2.073258 2.704760 4.195362 2.172529 2.824965 3.524974 4.243039 4.549880 2.971994 1.090715 4.392375 4.029143 3.999221 5.688554 3.244208 6.854663 6.009811 8.064548 7.350163 3.875814 8.260115 2.978530 3.609927 4.598622 5.025100 4.975421 5.464225 2.218131 1.775341 0.000000 6.510807 2.797467 2.685795 2.641740 3.200845 2.776314 4.204584 2.173294 4.342619 3.522666 5.352018 3.248396 1.093040 5.788710 6.662622 2.128025 3.023182 3.311198 2.714184 4.490977 4.064175 2.923047 4.770267 4.643025 2.531663 4.370227 5.389929 4.228685 3.680605 5.325926 3.858416 4.085481 0.000000 6.542856 2.642360 4.034891 3.984221 4.944305 2.901380 3.894815 2.161980 3.466578 2.772732 5.028232 4.050644 1.092392 5.115521 6.332266 2.145592 4.622585 2.646885 3.404950 4.033958 4.570585 4.536513 4.799758 4.564774 3.042373 3.193066 4.462079 3.726069 2.539600 5.314202 4.673541 4.791948 1.754836 0.000000 8.808086 0.969899 2.527358 2.106068 4.090421 1.975880 3.253107 2.840535 3.871800 3.956270 3.759780 2.481928 2.780199 3.960602 5.254615 4.265391 3.702397 5.221553 5.018776 6.560614 6.396333 3.246064 7.042406 4.026343 3.529789 3.662777 4.931351 4.842367 4.404026 3.507542 3.522861 2.699970 2.396068 2.708331 0.000000 10.731524 2.441705 5.155020 5.112367 7.132689 3.202886 2.831204 4.341297 3.161341 4.360237 2.189502 4.193565 4.917279 1.090257 3.478414 6.319184 6.432219 6.835594 7.364164 8.203325 8.650919 6.379436 9.001628 3.866804 5.234494 2.571638 3.731709 5.214669 4.809302 2.525024 4.932864 3.938523 5.152229 4.438070 3.212391 0.000000 11.044200 3.747661 6.277592 6.520394 8.341162 3.981268 2.919112 4.863785 2.822362 4.323462 2.184750 5.076909 5.723721 1.094913 2.747023 6.937598 7.460178 7.272590 8.003019 8.544871 9.178866 7.778963 9.400898 3.740940 5.692557 2.393185 2.836769 4.960122 4.762667 3.059702 5.520216 4.920874 6.218417 5.283527 4.665719 1.770326 0.000000 12.202186 3.930684 6.178247 6.284227 8.291425 4.347689 3.526707 5.629580 4.093818 5.507961 2.168834 5.012683 6.469938 1.095100 2.761296 7.852688 7.464527 8.406088 8.806649 9.741690 10.090664 7.603500 10.493076 4.286654 6.365518 3.773048 4.292228 6.149753 6.101200 2.432797 5.558193 4.488270 6.694825 6.110090 4.669260 1.769722 1.763910 0.000000 11.327354 4.831982 5.553942 6.417694 7.659225 4.028149 2.780112 5.013233 3.810003 4.814660 2.189855 4.106220 6.453814 3.477602 1.094899 7.521631 6.442576 8.293179 8.025247 9.398700 9.159071 7.579912 9.774345 2.350116 5.139489 4.482172 3.667570 4.779578 5.805932 2.474268 3.829854 3.845170 6.769152 6.669852 5.560384 4.340482 3.786084 3.739381 0.000000 11.215959 4.881499 6.402742 7.118849 8.528275 4.310841 2.783118 5.097467 3.121024 4.438784 2.182925 4.962562 6.442769 2.814515 1.095737 7.469994 7.373586 7.970092 8.220095 9.083288 9.304093 8.328547 9.679735 2.763954 5.496113 3.601617 2.622714 4.510612 5.222761 3.061257 4.882935 4.845765 6.971369 6.417211 5.780144 3.804131 2.603542 3.197665 1.770005 0.000000 12.469613 5.084125 6.460490 7.034509 8.645442 4.754890 3.489678 5.937688 4.328749 5.666617 2.183697 5.048072 7.207621 2.716158 1.094835 8.427883 7.550898 9.092613 9.133835 10.300415 10.335316 8.308229 10.852650 3.584044 6.325978 4.619962 4.147829 5.877890 6.514025 2.501833 5.100359 4.551726 7.507510 7.175032 5.860597 3.743609 3.006411 2.511198 1.769374 1.767403 0.000000 7.654340 4.803266 2.129704 3.233536 2.156005 3.877784 4.967094 3.728338 5.816215 5.060490 5.992834 2.866478 4.131925 7.148192 6.798462 4.545239 1.078724 5.916991 3.951708 6.657134 4.970923 3.160555 6.239798 4.639009 2.913940 6.425875 6.606749 5.066395 5.776825 5.628581 2.535581 3.649304 3.655269 5.131573 4.496302 6.949559 7.769131 7.870850 6.325192 7.339470 7.633142 0.000000 4.876274 4.955574 6.087595 6.201773 6.600667 4.920865 5.539556 3.659878 4.565668 3.479113 6.830036 6.099927 2.749079 6.874818 7.886411 2.152480 6.330686 1.084681 3.388222 2.141706 3.871845 6.486978 3.376284 6.006121 4.235481 4.370749 5.214286 4.067903 2.569523 7.346561 6.448760 6.973106 3.614967 2.419686 5.125114 6.335351 6.711828 7.933046 8.204817 7.678255 8.815665 6.583728 0.000000 4.874588 5.022882 3.661986 4.210469 3.190950 4.348852 5.530179 3.216632 5.619372 4.320850 6.922462 4.362697 2.722302 7.722103 7.913496 2.154321 2.989371 3.387558 1.085073 3.871154 2.139739 3.909576 3.376467 5.472812 2.646227 6.032930 6.450901 4.427862 4.484072 6.930941 4.353368 5.401402 2.572881 3.746467 4.746042 7.315689 8.060238 8.673140 7.713336 8.135181 8.890450 2.945090 4.290549 0.000000 2.873963 7.269117 7.811303 8.046275 7.841074 7.006657 7.601874 5.533635 6.607122 5.296281 9.015040 7.984100 4.697560 9.211043 9.917149 3.417166 7.684109 2.158640 3.869270 1.083131 3.405900 8.035834 2.152674 7.832440 5.722129 6.612447 7.071517 5.459817 4.418669 9.543825 8.120650 8.972324 5.416872 4.721883 7.361502 8.752669 8.986153 10.290465 10.094388 9.621590 10.916792 7.725112 2.471445 4.954259 0.000000 2.872580 7.314997 6.109153 6.630349 5.294121 6.616900 7.595524 5.250910 7.376640 5.885368 9.085727 6.748207 4.681806 9.860832 9.939363 3.418513 5.276903 3.870366 2.156936 3.405217 1.083164 6.141503 2.154286 7.431401 4.668290 7.813716 8.029422 5.734768 5.749975 9.227294 6.578387 7.811403 4.783069 5.521692 7.101816 9.487581 10.035503 10.872323 9.699166 9.991463 10.977905 4.994509 4.954959 2.470650 4.298302 0.000000 8.882011 4.718676 3.141918 2.104865 2.153788 5.048022 6.563390 5.275795 7.280106 6.792444 7.188247 4.486600 4.597052 7.639717 8.533162 5.342218 3.146589 6.520102 5.266923 7.456141 6.375191 1.079370 7.376492 6.935381 5.297491 7.260509 8.347215 7.417714 7.134607 6.625247 5.201077 4.762035 3.506170 5.006622 3.785308 6.916116 8.427987 8.196484 8.514378 9.198382 9.119396 4.175083 6.893993 4.592410 8.402424 6.640707 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3647279 0.1295715 0.1043683 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= 1.18D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.02D-07 NBFU= 1117 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= 1234 1232 1234 1234 1234 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40991718107 -1400.46807383587 -0.058156654808 -1400.46802642545 0.000047410419 -1400.46835394186 -0.000327516410 -1400.46838504999 -0.000031108123 -1400.46838900531 -0.000003955327 -1400.46838937648 -0.000000371170 -1400.46838940551 -0.000000029026 -1400.46838940973 -0.000000004220 -1400.46838941013 -0.000000000405 -1400.46838940997 0.000000000164 -1400.46838941033 -0.000000000359 -1400.46838941 12 1.394822108605e+03 -7.492138851559e+03 2.590068430656e+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. PT50570.400S Sun Sep 5 16:59:22 2021 GINC-DEPAZ20 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSRCONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4683894 RMSD=3.448e-09 Dipole=-1.665958,-0.1045997,-0.9717463 Quadrupole=-9.0075043,-0.2806681,9.2881724,-2.3342838,9.2204982,5.6505532 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3053949014 3.1510432309 -1.077069296 0 -2.0633558553 -1.0103854326 1.5866826105 0 -0.692665639 -2.7572087194 -0.3941119256 0 -0.4393624502 -3.3086862305 0.8243260758 0 1.3084652138 -3.6344332928 -0.5614600925 0 -1.9699235139 -0.695436183 0.1890543402 0 -3.2113524736 0.1477344333 -0.1954288449 0 -0.7602105244 0.2547403982 -0.1258365617 0 -2.8166987191 1.5569842835 0.2691515821 0 -1.3605616941 1.6898127397 -0.2004588271 0 -4.5971900732 -0.3836626784 0.2449071864 0 -1.9148596735 -1.9941371362 -0.6334810009 0 0.4078005101 0.1320435568 0.8739570406 0 -5.0031366317 0.0048811236 1.6740169359 0 -5.6758988569 0.0809431343 -0.7462124796 0 1.6368182906 0.8816337941 0.415201887 0 0.3613525066 -2.9574179729 -1.2009211335 0 1.9883128753 2.1186110406 0.9640922979 0 2.4461446424 0.3559184588 -0.6002766781 0 3.1071372882 2.8216858742 0.5158307065 0 3.5677205068 1.0391851056 -1.0629600666 0 0.7722768817 -3.8213393733 0.6724086197 0 3.8821959131 2.2711406295 -0.497244127 0 -3.2092362831 0.1667632269 -1.2936286186 0 -0.3774842444 -0.0236617316 -1.1117994601 0 -2.8680168826 1.6183073994 1.3594132814 0 -3.4680335878 2.3343111373 -0.1377603243 0 -1.3301620631 2.0545719036 -1.2311887814 0 -0.7945026224 2.4011198959 0.4045076985 0 -4.5617440454 -1.4786220753 0.2014167526 0 -1.9417825544 -1.7647958662 -1.6984337655 0 -2.7622908272 -2.6347724746 -0.3862825389 0 0.6726124827 -0.9196144302 1.0104363931 0 0.084810523 0.5058688912 1.8482531605 0 -1.4440357902 -1.7288930967 1.7889015782 0 -4.2467884587 -0.2846674714 2.4039205439 0 -5.1662262028 1.0841796497 1.7597574834 0 -5.9430209393 -0.4889086066 1.9424062321 0 -5.4696200681 -0.2754135584 -1.7607382533 0 -5.7310854973 1.1747629407 -0.7801555313 0 -6.6635948684 -0.2909911437 -0.4550331202 0 0.3925010045 -2.6061472917 -2.2203734832 0 1.3847627687 2.5447177523 1.7582549165 0 2.2022684283 -0.6080027029 -1.034745151 0 3.3682668979 3.7785154518 0.9511013304 0 4.187880291 0.6186653183 -1.8451429783 0 1.2757998162 -4.3424822474 1.4723546361