Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization ipconazole_RRS CONF36 octanol EM64L-G16RevC.01 31-Aug-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-2616152/Gau-9766.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616152/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/octanol/CONF36/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_RRS CONF36 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 1.7338 1.4099 0.9629 1.335 1.4491 1.3366 1.3081 1.3117 1.3468 1.549 1.5432 1.5426 1.5393 1.5336 1.0983 1.5272 1.5287 1.0981 1.5401 1.0897 1.0934 1.0935 1.0899 1.5263 1.5278 1.097 1.089 1.0892 1.5033 1.0902 1.0954 1.0921 1.0895 1.0926 1.0908 1.0935 1.0918 1.393 1.3917 1.0784 1.3862 1.084 1.3877 1.0835 1.3864 1.0818 1.3851 1.0819 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 109.6146 121.9663 109.5101 128.4123 102.9524 102.5955 110.2173 111.9851 109.6658 100.5542 109.3743 114.6706 103.6692 119.2063 104.7007 113.3781 108.2448 106.9517 104.1232 117.8962 104.4414 114.4029 107.8998 107.3111 106.502 111.0829 110.5378 111.7862 110.7261 106.2711 105.1586 110.5399 111.5175 110.935 112.4804 106.2984 113.4369 109.8431 108.7876 109.3108 108.3993 106.8407 115.2279 106.7231 106.6886 111.7555 109.335 106.6561 111.5399 110.3194 110.5239 109.2994 108.4995 106.5108 110.3906 113.2068 111.187 107.0207 107.3999 107.3663 112.553 111.2722 110.7785 107.5934 107.0154 107.3776 120.7358 121.1391 118.1145 110.2087 123.3881 126.3939 121.419 119.8106 118.7685 121.3891 119.8363 118.7739 119.0876 120.259 120.6527 119.1096 120.2068 120.6832 114.727 121.8604 123.4116 119.5314 119.5881 120.8798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -150.9607 -39.9109 88.5732 -177.2401 -0.7758 -110.9128 13.7943 127.5302 73.3416 -161.9513 -48.2154 0.8006 -178.1546 176.9722 -1.983 0.5249 -179.8225 -0.4419 178.4744 -0.0642 -179.7107 159.3409 -73.5167 45.9555 41.019 168.1613 -72.3665 -80.0179 47.1245 166.5966 -160.6968 71.3336 -47.6134 -43.6758 -171.6454 69.4076 73.5129 -54.4567 -173.4036 -50.4842 -172.5238 69.6313 -171.4609 66.4996 -51.3454 76.5033 -45.5363 -163.3813 -23.6864 -145.6291 96.6544 -154.396 83.6612 -34.0552 87.1171 -34.8256 -152.5421 56.3335 178.9911 -64.3873 178.7864 -58.556 58.0657 -61.9824 60.6752 177.2968 29.469 -90.3213 151.6531 159.5549 39.7646 -78.261 -81.1108 159.0989 41.0733 -170.4356 67.8922 -49.6381 66.6525 -55.0196 -172.55 -53.012 -174.6841 67.7855 -3.4291 116.0986 -124.9875 118.0669 -122.4054 -3.4915 -123.6484 -4.1208 114.7932 176.3542 -63.7024 57.2606 53.4029 173.3463 -65.6907 -62.7062 57.2372 178.2002 61.0751 -59.7824 -179.1574 -173.8599 65.2826 -54.0924 -56.7624 -177.6199 63.0051 79.1704 -99.6249 -158.5687 22.6361 -42.8031 138.4017 -179.0383 1.4674 -0.2074 -179.7017 178.9131 -1.3835 0.0871 179.7906 0.1514 -179.5297 179.6509 -0.0302 0.0859 179.8698 -179.6206 0.1633 -179.6685 0.0289 0.0114 179.7087 179.5519 -0.1452 -0.231 -179.9281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2100.3632368142 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= 1.31D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.16D-07 NBFU= 655 Berny optimization. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00296 0.00335 0.00386 0.00408 0.00430 0.00673 0.00741 0.00933 0.01136 0.01566 0.01599 0.02131 0.02196 0.02222 0.02231 0.02249 0.02267 0.02269 0.02273 0.02276 0.02290 0.02508 0.02643 0.02751 0.03389 0.03631 0.03725 0.03896 0.04227 0.04298 0.04344 0.04798 0.04896 0.04961 0.05181 0.05302 0.05395 0.05412 0.05441 0.05454 0.05624 0.05658 0.05807 0.05903 0.06490 0.06893 0.07135 0.07161 0.07331 0.08073 0.09313 0.09920 0.10353 0.10999 0.12742 0.13307 0.14868 0.15498 0.15829 0.15996 0.15999 0.16000 0.16000 0.16001 0.16001 0.16004 0.16016 0.16049 0.16140 0.16609 0.16877 0.17704 0.18014 0.20004 0.20626 0.21322 0.21999 0.22076 0.23269 0.23432 0.24646 0.24723 0.24987 0.25210 0.25432 0.26944 0.27210 0.28357 0.28621 0.29303 0.29417 0.29609 0.30229 0.30521 0.32340 0.33263 0.33881 0.33915 0.34159 0.34214 0.34409 0.34426 0.34458 0.34482 0.34538 0.34592 0.34699 0.34795 0.34836 0.34907 0.34943 0.35047 0.35533 0.35585 0.35746 0.35772 0.35779 0.36158 0.36214 0.38317 0.40890 0.42595 0.43126 0.43485 0.46964 0.47617 0.47970 0.49121 0.50222 0.52811 0.54895 0.55900 0.60327 0.63427 -3.82913825e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.91044 1.89329 1.87177 2.01215 1.85661 1.86683 1.93594 1.89910 1.88860 1.94551 1.91811 1.92221 1.90944 1.89982 1.86698 1.92538 1.96576 1.93068 1.88381 1.88092 1.87431 1.96017 1.93171 1.92913 1.88324 1.87758 1.87908 2.10530 2.11395 2.06337 1.92493 2.14333 2.21488 2.11914 2.08777 2.07628 2.11801 2.08843 2.07675 2.07280 2.10674 2.10365 2.07379 2.10564 2.10376 1.99836 2.12733 2.15749 2.08164 2.08229 2.11926 -2.63360 -0.69996 1.55007 -3.12540 -0.01045 -1.98977 0.16393 2.17937 1.18415 -2.94533 -0.92989 0.01212 -3.12084 3.12455 -0.00841 0.00567 -3.14002 -0.00804 3.12448 0.00129 -3.13612 2.75895 -1.29632 0.77969 0.70759 2.93551 -1.27167 -1.43057 0.79735 2.87336 -2.79135 1.24636 -0.81868 -0.76186 -3.00734 1.21081 1.30302 -0.94246 -3.00750 -1.03439 3.13766 1.06206 -3.13270 1.03934 -1.03625 1.17345 -0.93769 -3.01329 -0.39872 -2.52930 1.69594 -2.68275 1.46986 -0.58808 1.52311 -0.60746 -2.66541 1.00051 -3.14058 -1.09840 -3.14066 -0.99857 1.04361 -1.04842 1.09368 3.13586 0.52089 -1.56192 2.65845 2.80165 0.71884 -1.34397 -1.39384 2.80653 0.74372 -2.89825 1.26493 -0.78762 1.23131 -0.88870 -2.94124 -0.86616 -2.98616 1.24448 -0.07255 1.99890 -2.19402 2.04467 -2.16707 -0.07681 -2.16108 -0.08963 2.00063 3.11649 -1.06062 1.03704 0.96829 3.07437 -1.11116 -1.06880 1.03728 3.13494 1.06726 -1.03873 -3.11895 -3.03781 1.13938 -0.94084 -0.98718 -3.09317 1.10980 1.38081 -1.72423 -2.77734 0.40081 -0.74286 2.43529 -3.10532 0.03883 0.00075 -3.13828 3.10352 -0.03863 -0.00237 3.13866 0.00275 -3.13600 -3.14138 0.00305 0.00043 3.14094 -3.14061 -0.00010 3.13980 -0.00479 -0.00463 3.13396 -3.14136 0.00323 0.00131 -3.13728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000531 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.110872e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7708 1.4367 0.9647 1.3599 1.4631 1.345 1.3221 1.3276 1.3604 1.5586 1.5503 1.5452 1.5508 1.5421 1.0972 1.5371 1.5384 1.0972 1.5504 1.091 1.0943 1.0943 1.0914 1.5351 1.5373 1.0976 1.0886 1.0885 1.5115 1.0899 1.096 1.0949 1.0911 1.0955 1.0927 1.0963 1.0945 1.3999 1.3984 1.078 1.393 1.0854 1.3947 1.0848 1.3913 1.0831 1.3898 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.0944 121.6811 109.3373 128.9608 102.9744 102.8959 109.6426 111.3466 109.21 100.8912 109.7555 115.6448 103.6206 119.1099 104.0128 113.8361 108.5127 107.0059 103.9963 118.1911 103.6157 114.8321 108.1753 107.1649 106.5312 110.8048 110.1018 112.0105 110.6439 106.7902 105.1991 109.8572 111.3538 110.8309 112.7742 106.8664 113.009 110.0886 108.3766 109.461 108.4781 107.2451 115.2892 106.3756 106.96 110.9204 108.8106 108.2097 111.4692 109.8993 110.1342 109.4032 108.852 106.9699 110.3161 112.6298 110.6194 107.9346 107.7691 107.39 112.3095 110.6784 110.5304 107.9019 107.5778 107.6638 120.625 121.1207 118.2223 110.2905 122.8034 126.9039 121.4179 119.6199 118.962 121.353 119.6583 118.9887 118.763 120.7073 120.5294 118.8195 120.6444 120.5361 114.4977 121.887 123.6149 119.2691 119.307 121.4236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -150.9103 -40.1236 88.797 -179.0745 -0.5953 -113.9978 9.4002 124.8763 67.8477 -168.7542 -53.2782 0.6922 -178.8094 179.0278 -0.4738 0.3212 -179.9113 -0.4604 179.0157 0.0765 -179.6865 158.0752 -74.2736 44.6723 40.5418 168.193 -72.8611 -81.9648 45.6864 164.6323 -159.9323 71.4104 -46.9068 -43.654 -172.3114 69.3715 74.6528 -54.0046 -172.3218 -59.2753 179.765 60.8416 -179.4987 59.5417 -59.3818 67.228 -53.7317 -172.6552 -22.8431 -144.9147 97.1729 -153.7092 84.2192 -33.6932 87.2701 -34.8015 -152.714 57.3236 -179.944 -62.9356 -179.9467 -57.2143 59.7942 -60.0711 62.6613 179.6697 29.849 -89.4858 152.3228 160.5273 41.1925 -76.9988 -79.8565 160.8087 42.6173 -166.0553 72.4771 -45.1243 70.5506 -50.917 -168.5184 -49.6255 -171.093 71.3055 -4.1606 114.5231 -125.7136 117.1452 -124.1711 -4.4077 -123.8257 -5.142 114.6214 178.5581 -60.7724 59.4143 55.4769 176.1465 -63.6669 -61.2408 59.4288 179.6154 61.1461 -59.5184 -178.7058 -174.0588 65.2767 -53.9107 -56.5648 -177.2293 63.5833 79.1206 -98.7844 -159.1241 22.9709 -42.5568 139.5382 -177.9211 2.2255 0.0434 -179.8099 177.818 -2.2147 -0.136 179.8313 0.1575 -179.6794 -179.9883 0.1748 0.0245 179.9622 -179.943 -0.0052 179.897 -0.2746 -0.2658 179.5626 -179.9862 0.1855 0.076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0580192914 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 8.703967 0.000000 9.134507 2.864963 0.000000 8.795595 4.013417 1.335041 0.000000 10.018414 4.185360 2.172134 2.235799 0.000000 8.248156 1.409928 2.526836 3.503336 4.416857 0.000000 8.801750 2.428315 3.846148 4.814124 5.832134 1.548983 0.000000 6.723407 2.449209 3.269777 3.774648 5.027004 1.543242 2.378371 0.000000 8.152516 3.667567 4.409094 5.030998 6.535003 2.428131 1.539328 2.436094 0.000000 6.782267 3.678263 4.062229 4.378933 6.053282 2.421615 2.467459 1.527228 1.540130 0.000000 10.327696 3.207977 4.365210 5.457807 6.261021 2.658863 1.533595 3.837352 2.568051 3.820387 0.000000 9.055442 2.414844 1.449050 2.435252 3.582152 1.542618 2.522774 2.597811 3.078728 3.087508 3.024824 0.000000 6.023448 3.188665 3.168829 3.219236 4.455192 2.631769 3.831222 1.528729 3.819390 2.568777 5.196424 3.164224 0.000000 11.141832 3.047940 4.558086 5.826234 6.068482 3.174850 2.558046 4.576453 3.935061 4.978655 1.526322 3.529268 5.790352 0.000000 10.873188 4.525123 5.844980 6.867359 7.784010 3.957779 2.505369 4.842495 3.005797 4.498693 1.527830 4.453394 6.316279 2.491233 0.000000 4.520245 4.448444 4.641610 4.498713 5.750947 3.928368 4.863219 2.506887 4.564954 3.114667 6.340561 4.605056 1.503310 7.032645 7.267015 0.000000 9.865868 3.031938 1.336594 2.181904 1.311662 3.291232 4.629299 4.172022 5.475725 5.202333 4.984148 2.508575 3.974858 4.761436 6.510870 5.414641 0.000000 3.986802 4.805891 5.598990 5.618087 6.518606 4.606318 5.446831 3.244201 5.323861 4.023625 6.952964 5.558894 2.518116 7.495328 7.793749 1.393001 6.166357 0.000000 3.987924 5.621292 5.362606 4.942761 6.512037 4.867456 5.661036 3.429174 5.014786 3.476582 7.104288 5.306848 2.521994 7.984628 7.933272 1.391677 6.291049 2.388368 0.000000 2.701444 6.155159 6.929046 6.840082 7.797855 5.916109 6.619623 4.485329 6.325054 5.000036 8.146773 6.871876 3.800366 8.758092 8.856846 2.423891 7.519821 1.386208 2.771791 0.000000 2.701097 6.817413 6.739083 6.293584 7.794290 6.123975 6.798485 4.622332 6.064198 4.566731 8.277467 6.668567 3.803906 9.184432 8.980537 2.423691 7.624980 2.771245 1.387712 2.410708 0.000000 9.351773 4.598518 2.067952 1.308131 1.346754 4.439479 5.850589 4.757878 6.238017 5.566160 6.429201 3.464846 3.995578 6.551059 7.902084 5.189205 2.074758 6.160028 5.702562 7.362723 6.982873 0.000000 1.733812 7.031870 7.407652 7.115881 8.352147 6.557835 7.208028 5.042458 6.639658 5.216585 8.734422 7.337443 4.289638 9.519550 9.393328 2.786453 8.150577 2.390028 2.390439 1.386392 1.385051 7.709703 0.000000 8.604718 2.506745 4.601230 5.600030 6.427224 2.114046 1.098342 2.628223 2.152797 2.915352 2.130845 3.424527 4.103328 2.781861 2.705305 4.943001 5.226527 5.247955 5.865099 6.354438 6.877258 6.549326 7.080824 0.000000 6.458306 2.542510 4.146088 4.750370 5.733950 2.105408 2.593082 1.098124 2.821901 2.137573 4.092579 3.480539 2.131182 4.698123 4.919849 2.661973 4.849668 2.907120 3.750901 4.087249 4.730180 5.617061 4.855476 2.358983 0.000000 8.195223 4.411326 5.476801 6.102075 7.581736 3.332190 2.182629 3.177191 1.089732 2.192105 3.024938 4.143549 4.585181 4.392725 2.925793 5.086582 6.502145 5.673550 5.475924 6.520303 6.346463 7.303887 6.814255 2.357355 3.251946 0.000000 8.859878 4.297536 4.461370 4.988766 6.633427 2.984981 2.178498 3.209577 1.093355 2.181581 2.655152 3.100748 4.419628 4.132005 3.035353 5.248770 5.607788 6.170198 5.525164 7.168422 6.615615 6.248307 7.353538 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3.239211 2.536839 5.032976 4.963282 4.458507 4.650885 4.578893 3.771050 3.263297 3.434668 2.185295 0.000000 12.204240 4.105396 5.441416 6.648275 7.047131 4.209094 3.510496 5.636689 4.758914 5.926914 2.173135 4.323293 6.852360 1.094882 2.713053 8.107919 5.754805 8.551173 9.051448 9.803543 10.247597 7.452318 10.569496 3.759174 5.776779 5.144697 4.779390 6.398159 6.780552 2.496249 4.817199 3.493400 7.106208 6.827226 5.030150 0.000000 11.027460 2.532688 3.936781 5.240905 5.402556 2.910683 2.859193 4.426637 4.307683 5.080853 2.199093 3.031511 5.429820 1.091074 3.480581 6.759919 4.090314 7.195956 7.802529 8.516674 9.040760 5.918472 9.338410 3.175164 4.632884 4.953569 4.509091 5.522392 6.006226 2.516838 3.822170 2.288397 5.707507 5.245244 3.389434 1.767743 0.000000 10.944559 3.092624 5.310072 6.588474 6.867014 3.500893 2.820311 4.737355 4.268936 5.262459 2.177463 4.220205 5.996001 1.095542 2.784537 7.086180 5.542508 7.295627 8.153577 8.486858 9.242270 7.351183 9.372601 2.579041 4.581599 4.539710 4.693636 5.973393 5.971699 3.068772 4.879132 3.731170 6.498899 5.916317 3.990350 1.769492 1.762144 0.000000 10.683724 5.136601 6.168733 6.949904 8.308177 4.289783 2.804551 4.935411 2.698865 4.246788 2.198302 4.706452 6.409176 3.478026 1.092717 7.264673 7.117945 7.874656 7.762334 8.853907 8.752811 8.151621 9.240585 3.149222 5.089219 2.451051 2.507470 4.738316 4.746268 2.477875 4.483496 4.543735 6.600672 6.953606 6.006513 3.707909 4.350806 3.812806 0.000000 10.700398 4.633567 6.458248 7.473285 8.430180 4.255030 2.768560 5.006048 3.357989 4.770427 2.180642 5.055855 6.528964 2.799728 1.096276 7.351820 7.148409 7.674336 8.100909 8.657551 9.041231 8.535413 9.279081 2.531310 4.834323 3.043077 3.670209 5.531758 5.212766 3.059426 5.201386 4.819714 6.969865 6.874885 5.528229 3.111681 3.817877 2.629257 1.769831 0.000000 12.018921 5.293573 6.517223 7.494985 8.501672 4.827654 3.481813 5.866491 4.039623 5.546516 2.177472 5.110667 7.312353 2.704671 1.094544 8.345326 7.235794 8.870228 9.030643 9.957051 10.101581 8.572146 10.511155 3.730292 5.977753 3.999580 3.878590 6.042593 6.189711 2.498057 5.146643 4.585658 7.534629 7.635882 6.249420 2.447709 3.712988 3.073468 1.764783 1.768625 0.000000 10.000105 2.684648 2.131249 3.233249 2.154884 3.310786 4.617692 4.272466 5.668199 5.461066 4.949841 2.858456 4.183058 4.509668 6.474017 5.573600 1.077998 6.082116 6.647752 7.457410 7.931501 3.159005 8.264710 5.039404 4.757489 6.625212 5.928267 5.539789 6.383686 4.898155 3.848266 2.836049 4.231116 3.484589 2.476714 5.209142 3.489891 4.916157 7.042948 6.832170 6.948209 0.000000 4.875757 4.163526 5.378863 5.778688 5.935860 4.341496 5.244298 3.265334 5.470293 4.398260 6.681619 5.443117 2.730141 6.971646 7.599331 2.154030 5.496510 1.085433 3.388452 2.140818 3.871793 6.058659 3.377006 4.896461 2.710436 5.832450 6.394909 4.972663 4.281874 7.204142 5.908471 6.283978 3.736284 2.553036 3.513146 8.064905 6.666007 6.707651 7.788001 7.369298 8.598133 5.585289 0.000000 4.876298 5.834631 5.039618 4.506192 6.001450 4.913794 5.693687 3.582067 4.918871 3.393122 7.060802 5.147312 2.739341 8.026109 7.905152 2.152564 5.899176 3.388346 1.084791 3.872429 2.142069 5.161794 3.376970 6.052003 4.129696 5.450757 5.264509 2.956703 3.184140 7.029244 4.800245 6.229854 2.416598 3.639651 5.512094 8.988717 7.791632 8.288002 7.584564 8.144998 8.892368 6.639235 4.290767 0.000000 2.873096 6.568782 7.639114 7.803684 8.112171 6.581316 7.252285 5.266497 7.132449 5.944618 8.756267 7.687214 4.686389 9.200530 9.444745 3.417546 7.841164 2.157466 3.870769 1.083107 3.405508 8.060306 2.153998 6.815521 4.668637 7.242853 8.066782 6.462267 5.404332 9.308007 7.968002 8.597864 5.508479 4.780726 5.976648 10.291286 9.018379 8.858049 9.472509 9.103463 10.501440 8.017226 2.471806 4.955508 0.000000 2.872613 7.737900 7.404484 6.914204 8.162648 6.971592 7.581826 5.467366 6.715038 5.240703 9.047145 7.479842 4.691805 10.022792 9.689827 3.416436 8.130343 3.869451 2.158267 3.405750 1.083061 7.410966 2.152684 7.686617 5.612371 6.934761 7.199198 5.072086 4.578502 9.171089 7.182582 8.557768 4.713293 5.441060 7.334242 11.029603 9.879844 10.107647 9.302183 9.739733 10.741087 8.786400 4.954839 2.472541 4.298095 0.000000 9.384898 5.801112 3.139273 2.102573 2.154497 5.466528 6.857168 5.506764 7.016470 6.149741 7.523787 4.493366 4.521284 7.804636 8.946922 5.487601 3.145086 6.507566 5.785464 7.595641 6.982461 1.079463 7.786895 7.570697 6.403517 8.064003 6.971509 5.535755 6.887846 7.073267 4.589147 5.072372 3.709560 4.271644 5.373833 8.496414 6.988506 8.421674 9.052228 9.525072 9.546634 4.173325 6.644940 5.320739 8.443204 7.447122 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426452 0.1252932 0.1020036 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 2087.3326240417 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 -0.0578454743 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 2089.9398385131 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 -0.0580883815 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 2088.8017843445 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 -0.0581388439 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 2092.1333930733 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 -0.0583521419 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 2090.8422397691 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 -0.0581862468 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 2091.8711155356 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 -0.0582570196 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 2091.8351695684 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 -0.0582582173 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 2091.5728096556 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 -0.0582412452 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 2091.5250024754 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 -0.0582413170 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 2091.6562074069 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 -0.0582554255 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 2091.7569228481 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 -0.0582636103 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 2091.8232760349 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 -0.0582692363 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 2091.7659800967 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 -0.0582640912 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= 1.43D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.86D-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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75623771549 -1400.02006434603 -0.263826630540 -1400.36985601330 -0.349791667273 -1400.38522286464 -0.015366851335 -1400.39695869005 -0.011735825413 -1400.39734500989 -0.000386319841 -1400.39739979692 -0.000054787022 -1400.39740298240 -0.000003185480 -1400.39740321896 -0.000000236567 -1400.39740325983 -0.000000040871 -1400.39740326181 -0.000000001973 -1400.39740326219 -0.000000000383 -1400.39740326218 0.000000000005 -1400.39740326220 -0.000000000019 -1400.39740326 14 1.395711878255e+03 -7.479082093065e+03 2.582673904876e+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. 9.75491764e-01 -1.30471438e+00 -3.45940509e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011715222 0.010629373 0.000665946 -0.001015969 -0.006076620 0.012043925 -0.008988031 0.005541505 0.006309771 0.006323983 0.009735017 -0.015357655 0.006470588 -0.014540254 0.003505395 -0.000583552 0.005800860 -0.008124767 -0.002385917 0.001449051 0.002465618 0.003128854 0.000547871 0.001904078 -0.002254838 0.004842199 -0.002873962 0.001680949 0.003989671 -0.003801252 -0.001561115 -0.000781954 -0.001005531 -0.007357719 0.001939164 -0.003540452 0.001541482 -0.004022742 -0.001425997 -0.001310524 -0.004095249 0.002091849 -0.003487574 0.003933310 -0.000631628 -0.000563064 -0.002220546 -0.000240007 -0.010853096 -0.000956467 0.013189996 -0.001222050 -0.001799312 0.004268599 -0.001580446 -0.000855479 -0.004631875 0.001408713 0.000718871 0.004902579 0.001067602 0.001689237 -0.004651764 0.012750971 -0.008591340 -0.009138521 -0.006196060 -0.005299841 -0.000358496 0.000414122 -0.001255481 0.000024054 -0.000461740 -0.001029942 0.000272156 -0.000413332 0.000764320 0.000651629 -0.000590607 -0.000833762 -0.000508120 0.000314182 -0.001079536 -0.000399471 0.000957963 0.000757043 0.000401195 0.000499370 -0.000277970 -0.000478300 0.001068902 0.000881170 0.000748405 0.000660356 -0.000312301 0.001507815 -0.000860337 0.000372897 -0.000091824 -0.000527207 -0.000776123 0.000843500 0.001100769 -0.001351869 0.000241284 -0.002203677 0.000028869 -0.000294841 0.002092838 -0.000438535 -0.000506479 0.000816991 0.001089248 0.001492270 0.000629578 0.000824390 -0.001093153 0.000853436 0.000350869 0.001841771 -0.001778694 -0.001013998 0.000121243 -0.000017726 0.001578713 -0.000145031 -0.000709301 -0.000654485 0.000710583 -0.000682212 -0.000493275 -0.000632250 0.000878404 0.000642881 0.000695164 0.000843285 0.000735864 -0.000530937 0.000386226 -0.000085309 -0.000436512 0.015357655 0.004127668 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40109478544 -1400.40110385052 -0.000009065089 -1400.40110389366 -0.000000043139 -1400.40110397121 -0.000000077549 -1400.40110397538 -0.000000004164 -1400.40110397595 -0.000000000573 -1400.40110397610 -0.000000000150 -1400.40110397592 0.000000000175 -1400.40110398 8 1.395086124714e+03 -7.461349621792e+03 2.574160478571e+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) PT150695.100S Tue Aug 31 14:44:08 2021 1.16604854e+00 -1.19331625e+00 -3.03716288e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.401104 7.67E-9 3.837E-6 0.2182075,-10.4999629,10.2817554,-4.6163768,1.925908,-2.959066 C01 [X(C18H24Cl1N3O1)] -1.5937008 0.5739938 0.0810271 0.000004826 0.000002423 -0.000005139 0.000002735 -0.000006096 0.000008504 0.000005003 0.000004566 0.000013419 -0.000004802 -0.000007828 -0.000002765 0.000000367 -0.000006974 0.000004240 -0.000002864 0.000011631 -0.000012953 -0.000003205 0.000001274 -0.000002916 0.000000222 -0.000008690 0.000005716 0.000003803 -0.000000865 0.000002819 -0.000003053 -0.000003418 -0.000006043 0.000003525 -0.000000234 0.000003503 0.000005414 0.000003268 0.000007253 -0.000004543 -0.000001236 0.000001132 -0.000000479 0.000005495 -0.000003295 -0.000000073 -0.000001209 -0.000001178 0.000002840 0.000000943 -0.000000929 -0.000009626 0.000000378 0.000006677 -0.000005568 -0.000002216 -0.000001720 0.000001906 -0.000003756 -0.000004019 0.000005276 0.000005086 -0.000003793 0.000000822 -0.000002652 -0.000004388 0.000004911 0.000002539 0.000004760 -0.000003158 -0.000004233 -0.000000459 0.000001529 0.000001654 -0.000001703 0.000000411 0.000001128 -0.000002009 -0.000000958 0.000001375 -0.000005628 -0.000001566 -0.000002293 -0.000002711 0.000001495 -0.000000640 -0.000002485 0.000002005 -0.000001014 -0.000001743 -0.000000269 -0.000000545 -0.000000262 -0.000001462 -0.000002786 0.000000856 -0.000005415 0.000001754 0.000001207 -0.000000223 -0.000001384 0.000000327 0.000001969 -0.000001695 0.000000803 0.000002609 0.000004003 0.000001189 -0.000002143 0.000002247 0.000001958 -0.000000815 0.000002477 0.000002479 -0.000000359 0.000004356 0.000001916 -0.000000519 0.000001542 -0.000003948 0.000000054 0.000004556 -0.000002062 -0.000001553 0.000002861 -0.000001206 0.000001826 0.000001236 0.000006734 0.000000248 0.000002811 -0.000000153 -0.000000405 -0.000003277 -0.000001365 -0.000000540 0.000001206 -0.000002124 0.000000102 -0.000003555 -0.000003998 -0.000000300 -0.000004216 0.000005502 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-BELVIS16 PAULAPLA Optimization ipconazole_RRS CONF36 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_RRS CONF36 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_RRS/octanol/CONF36/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 1.7708 1.4367 0.9647 1.3599 1.4631 1.345 1.3221 1.3276 1.3604 1.5586 1.5503 1.5452 1.5508 1.5421 1.0972 1.5371 1.5384 1.0972 1.5504 1.091 1.0943 1.0943 1.0914 1.5351 1.5373 1.0976 1.0886 1.0885 1.5115 1.0899 1.096 1.0949 1.0911 1.0955 1.0927 1.0963 1.0945 1.3999 1.3984 1.078 1.393 1.0854 1.3947 1.0848 1.3913 1.0831 1.3898 1.0831 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.0944 121.6811 109.3373 128.9608 102.9744 102.8959 109.6426 111.3466 109.21 100.8912 109.7555 115.6448 103.6206 119.1099 104.0128 113.8361 108.5127 107.0059 103.9963 118.1911 103.6157 114.8321 108.1753 107.1649 106.5312 110.8048 110.1018 112.0105 110.6439 106.7902 105.1991 109.8572 111.3538 110.8309 112.7742 106.8664 113.009 110.0886 108.3766 109.461 108.4781 107.2451 115.2892 106.3756 106.96 110.9204 108.8106 108.2097 111.4692 109.8993 110.1342 109.4032 108.852 106.9699 110.3161 112.6298 110.6194 107.9346 107.7691 107.39 112.3095 110.6784 110.5304 107.9019 107.5778 107.6638 120.625 121.1207 118.2223 110.2905 122.8034 126.9039 121.4179 119.6199 118.962 121.353 119.6583 118.9887 118.763 120.7073 120.5294 118.8195 120.6444 120.5361 114.4977 121.887 123.6149 119.2691 119.307 121.4236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -150.9103 -40.1236 88.797 -179.0745 -0.5953 -113.9978 9.4002 124.8763 67.8477 -168.7542 -53.2782 0.6922 -178.8094 179.0278 -0.4738 0.3212 -179.9113 -0.4604 179.0157 0.0765 -179.6865 158.0752 -74.2736 44.6723 40.5418 168.193 -72.8611 -81.9648 45.6864 164.6323 -159.9323 71.4104 -46.9068 -43.654 -172.3114 69.3715 74.6528 -54.0046 -172.3218 -59.2753 179.765 60.8416 -179.4987 59.5417 -59.3818 67.228 -53.7317 -172.6552 -22.8431 -144.9147 97.1729 -153.7092 84.2192 -33.6932 87.2701 -34.8015 -152.714 57.3236 -179.944 -62.9356 -179.9467 -57.2143 59.7942 -60.0711 62.6613 179.6697 29.849 -89.4858 152.3228 160.5273 41.1925 -76.9988 -79.8565 160.8087 42.6173 -166.0553 72.4771 -45.1243 70.5506 -50.917 -168.5184 -49.6255 -171.093 71.3055 -4.1606 114.5231 -125.7136 117.1452 -124.1711 -4.4077 -123.8257 -5.142 114.6214 178.5581 -60.7724 59.4143 55.4769 176.1465 -63.6669 -61.2408 59.4288 179.6154 61.1461 -59.5184 -178.7058 -174.0588 65.2767 -53.9107 -56.5648 -177.2293 63.5833 79.1206 -98.7844 -159.1241 22.9709 -42.5568 139.5382 -177.9211 2.2255 0.0434 -179.8099 177.818 -2.2147 -0.136 179.8313 0.1575 -179.6794 -179.9883 0.1748 0.0245 179.9622 -179.943 -0.0052 179.897 -0.2746 -0.2658 179.5626 -179.9862 0.1855 0.076 -179.7524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00201 0.00249 0.00273 0.00341 0.00367 0.00458 0.00707 0.00738 0.00951 0.01146 0.01600 0.01727 0.01755 0.01837 0.02032 0.02126 0.02242 0.02452 0.02568 0.02639 0.02844 0.02890 0.03424 0.03682 0.03756 0.03888 0.03921 0.04026 0.04090 0.04214 0.04255 0.04326 0.04380 0.04400 0.04536 0.04564 0.04581 0.04706 0.04736 0.04900 0.05258 0.05541 0.05779 0.05986 0.06310 0.06614 0.06782 0.07097 0.07319 0.07690 0.08014 0.08704 0.09636 0.10219 0.10854 0.11199 0.11484 0.11675 0.11819 0.11874 0.12173 0.12234 0.12554 0.12848 0.13316 0.14091 0.14434 0.15035 0.15054 0.16084 0.16321 0.16882 0.17788 0.17949 0.18630 0.18737 0.19126 0.19702 0.19970 0.20227 0.20387 0.22136 0.22594 0.23044 0.23561 0.24185 0.24747 0.25572 0.25793 0.26518 0.27257 0.28233 0.28546 0.29202 0.29452 0.30826 0.31247 0.31467 0.32220 0.32359 0.32504 0.32641 0.32781 0.32825 0.32847 0.32934 0.33138 0.33406 0.33645 0.33823 0.33895 0.34091 0.34312 0.34428 0.35079 0.35327 0.35358 0.35626 0.35936 0.36077 0.36400 0.36932 0.37372 0.40396 0.40764 0.41702 0.43026 0.44860 0.46139 0.46210 0.49912 0.50197 0.51905 0.55795 Angle between quadratic step and forces= 75.82 degrees. 1 2 0.00028315 0.00000005 0.00000003 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 3.34623 2.71492 1.82300 2.56990 2.76492 2.54174 2.49833 2.50889 2.57077 2.94533 2.92967 2.92008 2.93061 2.91419 2.07343 2.90466 2.90708 2.07336 2.92978 2.06160 2.06784 2.06786 2.06247 2.90097 2.90500 2.07417 2.05708 2.05696 2.85634 2.05964 2.07113 2.06903 2.06183 2.07027 2.06494 2.07166 2.06839 2.64540 2.64258 2.03712 2.63247 2.05117 2.63562 2.04996 2.62912 2.04678 2.62630 2.04669 2.03989 1.90406 2.12374 1.90830 2.25079 1.79724 1.79587 1.91362 1.94336 1.90607 1.76088 1.91560 2.01838 1.80852 2.07886 1.81537 1.98681 1.89390 1.86761 1.81508 2.06282 1.80844 2.00420 1.88802 1.87038 1.85932 1.93391 1.92164 1.95495 1.93110 1.86384 1.83607 1.91737 1.94349 1.93436 1.96828 1.86517 1.97238 1.92141 1.89153 1.91045 1.89330 1.87178 2.01218 1.85661 1.86680 1.93593 1.89910 1.88862 1.94551 1.91810 1.92220 1.90945 1.89983 1.86698 1.92538 1.96576 1.93067 1.88381 1.88093 1.87431 1.96017 1.93170 1.92912 1.88324 1.87759 1.87909 2.10530 2.11396 2.06337 1.92493 2.14332 2.21489 2.11914 2.08776 2.07628 2.11801 2.08843 2.07674 2.07281 2.10674 2.10364 2.07379 2.10564 2.10375 1.99836 2.12733 2.15749 2.08164 2.08230 2.11924 -2.63388 -0.70029 1.54980 -3.12544 -0.01039 -1.98964 0.16406 2.17950 1.18417 -2.94532 -0.92988 0.01208 -3.12081 3.12462 -0.00827 0.00561 -3.14005 -0.00804 3.12441 0.00133 -3.13612 2.75893 -1.29632 0.77968 0.70759 2.93552 -1.27167 -1.43055 0.79738 2.87338 -2.79134 1.24635 -0.81868 -0.76191 -3.00740 1.21076 1.30294 -0.94256 -3.00758 -1.03455 3.13749 1.06189 -3.13284 1.03920 -1.03641 1.17335 -0.93779 -3.01340 -0.39869 -2.52924 1.69599 -2.68273 1.46990 -0.58806 1.52315 -0.60740 -2.66536 1.00048 -3.14062 -1.09843 -3.14066 -0.99858 1.04360 -1.04844 1.09365 3.13583 0.52096 -1.56182 2.65853 2.80173 0.71895 -1.34388 -1.39376 2.80664 0.74381 -2.89821 1.26496 -0.78757 1.23134 -0.88867 -2.94120 -0.86613 -2.98614 1.24452 -0.07262 1.99881 -2.19412 2.04457 -2.16719 -0.07693 -2.16117 -0.08974 2.00052 3.11643 -1.06068 1.03697 0.96826 3.07434 -1.11120 -1.06885 1.03723 3.13488 1.06720 -1.03879 -3.11900 -3.03790 1.13929 -0.94092 -0.98724 -3.09323 1.10974 1.38091 -1.72411 -2.77724 0.40092 -0.74276 2.43540 -3.10531 0.03884 0.00076 -3.13828 3.10351 -0.03865 -0.00237 3.13865 0.00275 -3.13600 -3.14139 0.00305 0.00043 3.14093 -3.14060 -0.00009 3.13979 -0.00479 -0.00464 3.13396 -3.14135 0.00324 0.00133 -3.13727 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00044 0.00049 0.00041 0.00007 -0.00007 -0.00028 -0.00030 -0.00032 -0.00011 -0.00013 -0.00015 0.00005 -0.00004 -0.00010 -0.00019 0.00006 0.00003 -0.00001 0.00008 -0.00004 0.00000 0.00004 0.00001 0.00003 0.00004 0.00001 0.00004 0.00003 -0.00000 0.00003 0.00005 0.00008 0.00005 0.00010 0.00013 0.00010 0.00015 0.00018 0.00015 0.00020 0.00022 0.00024 0.00015 0.00018 0.00020 0.00010 0.00013 0.00015 -0.00016 -0.00021 -0.00019 -0.00013 -0.00018 -0.00016 -0.00017 -0.00022 -0.00019 0.00001 0.00004 0.00003 -0.00003 -0.00000 -0.00002 -0.00000 0.00003 0.00001 -0.00021 -0.00026 -0.00024 -0.00022 -0.00027 -0.00025 -0.00023 -0.00028 -0.00026 -0.00010 -0.00008 -0.00008 -0.00010 -0.00008 -0.00008 -0.00007 -0.00005 -0.00005 0.00023 0.00029 0.00029 0.00030 0.00036 0.00035 0.00028 0.00034 0.00034 0.00006 0.00005 0.00005 0.00002 0.00002 0.00002 0.00005 0.00004 0.00004 0.00009 0.00009 0.00008 0.00013 0.00013 0.00012 0.00011 0.00011 0.00010 -0.00054 -0.00056 -0.00056 -0.00058 -0.00058 -0.00060 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00005 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00006 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00004 -0.00002 -0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00004 -0.00004 -0.00000 0.00004 0.00000 0.00000 0.00004 -0.00003 -0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00044 0.00049 0.00041 0.00007 -0.00007 -0.00028 -0.00030 -0.00032 -0.00011 -0.00013 -0.00015 0.00005 -0.00004 -0.00010 -0.00019 0.00006 0.00003 -0.00001 0.00008 -0.00004 0.00000 0.00004 0.00001 0.00003 0.00004 0.00001 0.00004 0.00003 -0.00000 0.00003 0.00005 0.00008 0.00005 0.00010 0.00013 0.00010 0.00015 0.00018 0.00015 0.00020 0.00022 0.00024 0.00015 0.00018 0.00020 0.00010 0.00013 0.00015 -0.00016 -0.00021 -0.00019 -0.00013 -0.00018 -0.00016 -0.00017 -0.00022 -0.00019 0.00001 0.00004 0.00003 -0.00003 -0.00000 -0.00002 -0.00000 0.00003 0.00001 -0.00021 -0.00026 -0.00024 -0.00022 -0.00027 -0.00025 -0.00023 -0.00028 -0.00026 -0.00010 -0.00008 -0.00008 -0.00010 -0.00008 -0.00008 -0.00007 -0.00005 -0.00005 0.00023 0.00029 0.00029 0.00030 0.00036 0.00035 0.00028 0.00034 0.00034 0.00006 0.00005 0.00005 0.00002 0.00002 0.00002 0.00005 0.00004 0.00004 0.00009 0.00009 0.00008 0.00013 0.00013 0.00012 0.00011 0.00011 0.00010 -0.00054 -0.00056 -0.00056 -0.00058 -0.00058 -0.00060 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00005 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 3.34626 2.71497 1.82300 2.56992 2.76492 2.54174 2.49833 2.50890 2.57078 2.94533 2.92964 2.92004 2.93059 2.91419 2.07343 2.90469 2.90707 2.07335 2.92978 2.06160 2.06785 2.06786 2.06248 2.90096 2.90501 2.07417 2.05709 2.05697 2.85635 2.05964 2.07114 2.06903 2.06183 2.07028 2.06494 2.07167 2.06839 2.64540 2.64257 2.03712 2.63248 2.05117 2.63562 2.04996 2.62912 2.04678 2.62630 2.04669 2.03989 1.90401 2.12370 1.90829 2.25083 1.79725 1.79587 1.91367 1.94333 1.90603 1.76092 1.91562 2.01837 1.80850 2.07886 1.81536 1.98681 1.89392 1.86763 1.81510 2.06283 1.80845 2.00416 1.88800 1.87040 1.85932 1.93395 1.92160 1.95497 1.93109 1.86382 1.83609 1.91741 1.94344 1.93438 1.96827 1.86516 1.97239 1.92142 1.89152 1.91046 1.89329 1.87177 2.01215 1.85660 1.86684 1.93593 1.89913 1.88858 1.94551 1.91810 1.92223 1.90943 1.89982 1.86697 1.92538 1.96576 1.93068 1.88381 1.88092 1.87431 1.96017 1.93172 1.92913 1.88324 1.87758 1.87908 2.10529 2.11396 2.06337 1.92493 2.14334 2.21488 2.11914 2.08777 2.07627 2.11801 2.08843 2.07675 2.07280 2.10673 2.10365 2.07379 2.10564 2.10375 1.99836 2.12733 2.15749 2.08164 2.08229 2.11925 -2.63344 -0.69980 1.55021 -3.12537 -0.01046 -1.98992 0.16377 2.17918 1.18405 -2.94545 -0.93003 0.01213 -3.12085 3.12452 -0.00846 0.00567 -3.14002 -0.00804 3.12449 0.00130 -3.13612 2.75897 -1.29631 0.77971 0.70763 2.93553 -1.27163 -1.43053 0.79738 2.87340 -2.79129 1.24643 -0.81863 -0.76180 -3.00727 1.21086 1.30309 -0.94238 -3.00744 -1.03435 3.13771 1.06213 -3.13269 1.03938 -1.03621 1.17345 -0.93767 -3.01325 -0.39885 -2.52945 1.69580 -2.68286 1.46972 -0.58822 1.52298 -0.60762 -2.66556 1.00050 -3.14058 -1.09841 -3.14069 -0.99858 1.04359 -1.04844 1.09367 3.13584 0.52075 -1.56208 2.65829 2.80151 0.71868 -1.34413 -1.39399 2.80636 0.74355 -2.89831 1.26488 -0.78765 1.23124 -0.88875 -2.94128 -0.86620 -2.98619 1.24447 -0.07238 1.99910 -2.19383 2.04486 -2.16684 -0.07658 -2.16089 -0.08940 2.00086 3.11648 -1.06063 1.03703 0.96828 3.07435 -1.11118 -1.06881 1.03727 3.13492 1.06729 -1.03870 -3.11892 -3.03777 1.13942 -0.94080 -0.98714 -3.09313 1.10984 1.38037 -1.72468 -2.77779 0.40034 -0.74333 2.43480 -3.10534 0.03882 0.00074 -3.13828 3.10354 -0.03860 -0.00237 3.13868 0.00276 -3.13599 -3.14138 0.00305 0.00043 3.14096 -3.14062 -0.00009 3.13979 -0.00479 -0.00463 3.13396 -3.14136 0.00323 0.00130 -3.13730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001309 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.791357e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7708 1.4367 0.9647 1.3599 1.4631 1.345 1.3221 1.3276 1.3604 1.5586 1.5503 1.5452 1.5508 1.5421 1.0972 1.5371 1.5384 1.0972 1.5504 1.091 1.0943 1.0943 1.0914 1.5351 1.5373 1.0976 1.0886 1.0885 1.5115 1.0899 1.096 1.0949 1.0911 1.0955 1.0927 1.0963 1.0945 1.3999 1.3984 1.078 1.393 1.0854 1.3947 1.0848 1.3913 1.0831 1.3898 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.0944 121.6811 109.3373 128.9608 102.9744 102.8959 109.6426 111.3466 109.21 100.8912 109.7555 115.6448 103.6206 119.1099 104.0128 113.8361 108.5127 107.0059 103.9963 118.1911 103.6157 114.8321 108.1753 107.1649 106.5312 110.8048 110.1018 112.0105 110.6439 106.7902 105.1991 109.8572 111.3538 110.8309 112.7742 106.8664 113.009 110.0886 108.3766 109.461 108.4781 107.2451 115.2892 106.3756 106.96 110.9204 108.8106 108.2097 111.4692 109.8993 110.1342 109.4032 108.852 106.9699 110.3161 112.6298 110.6194 107.9346 107.7691 107.39 112.3095 110.6784 110.5304 107.9019 107.5778 107.6638 120.625 121.1207 118.2223 110.2905 122.8034 126.9039 121.4179 119.6199 118.962 121.353 119.6583 118.9887 118.763 120.7073 120.5294 118.8195 120.6444 120.5361 114.4977 121.887 123.6149 119.2691 119.307 121.4236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -150.9103 -40.1236 88.797 -179.0745 -0.5953 -113.9978 9.4002 124.8763 67.8477 -168.7542 -53.2782 0.6922 -178.8094 179.0278 -0.4738 0.3212 -179.9113 -0.4604 179.0157 0.0765 -179.6865 158.0752 -74.2736 44.6723 40.5418 168.193 -72.8611 -81.9648 45.6864 164.6323 -159.9323 71.4104 -46.9068 -43.654 -172.3114 69.3715 74.6528 -54.0046 -172.3218 -59.2753 179.765 60.8416 -179.4987 59.5417 -59.3818 67.228 -53.7317 -172.6552 -22.8431 -144.9147 97.1729 -153.7092 84.2192 -33.6932 87.2701 -34.8015 -152.714 57.3236 -179.944 -62.9356 -179.9467 -57.2143 59.7942 -60.0711 62.6613 179.6697 29.849 -89.4858 152.3228 160.5273 41.1925 -76.9988 -79.8565 160.8087 42.6173 -166.0553 72.4771 -45.1243 70.5506 -50.917 -168.5184 -49.6255 -171.093 71.3055 -4.1606 114.5231 -125.7136 117.1452 -124.1711 -4.4077 -123.8257 -5.142 114.6214 178.5581 -60.7724 59.4143 55.4769 176.1465 -63.6669 -61.2408 59.4288 179.6154 61.1461 -59.5184 -178.7058 -174.0588 65.2767 -53.9107 -56.5648 -177.2293 63.5833 79.1206 -98.7844 -159.1241 22.9709 -42.5568 139.5382 -177.9211 2.2255 0.0434 -179.8099 177.818 -2.2147 -0.136 179.8313 0.1575 -179.6794 -179.9883 0.1748 0.0245 179.9622 -179.943 -0.0052 179.897 -0.2746 -0.2658 179.5626 -179.9862 0.1855 0.076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2091.7659800967 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 -0.0582640912 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.667466 0.000000 9.110947 2.956702 0.000000 8.904894 4.180902 1.359932 0.000000 9.673309 4.292691 2.193230 2.256115 0.000000 8.277191 1.436672 2.541688 3.557770 4.427506 0.000000 8.834181 2.449222 3.880337 4.832822 5.897038 1.558601 0.000000 6.757816 2.467594 3.216320 3.783749 4.876353 1.550316 2.397045 0.000000 8.232280 3.698452 4.405441 4.983018 6.516356 2.443904 1.550812 2.452715 0.000000 6.884297 3.707055 4.000545 4.305019 5.904532 2.432854 2.485339 1.537081 1.550371 0.000000 10.373021 3.232926 4.440372 5.482053 6.438871 2.673196 1.542124 3.862335 2.591546 3.846711 0.000000 9.161813 2.431603 1.463133 2.465804 3.620231 1.545240 2.538725 2.620086 3.123663 3.126919 3.034454 0.000000 6.073996 3.211276 3.084049 3.255367 4.169005 2.650169 3.860941 1.538360 3.851268 2.591376 5.232324 3.199480 0.000000 11.135848 3.061821 4.686121 5.927191 6.352174 3.191486 2.566212 4.598621 3.960341 5.006227 1.535128 3.537256 5.822463 0.000000 10.927407 4.563231 5.915002 6.869052 7.958636 3.983758 2.523851 4.879771 3.025168 4.529600 1.537260 4.472703 6.363605 2.508436 0.000000 4.563100 4.432426 4.567324 4.548754 5.408166 3.943511 4.894782 2.520576 4.622138 3.179538 6.381767 4.663175 1.511510 7.049271 7.323399 0.000000 9.574062 3.080923 1.345030 2.206782 1.327646 3.280051 4.698212 4.017033 5.486913 5.087849 5.170862 2.534704 3.694999 5.031276 6.700086 5.105817 0.000000 4.027305 4.731721 5.505982 5.679862 6.150782 4.592711 5.457879 3.258960 5.381923 4.105979 6.963463 5.576656 2.529850 7.460427 7.833122 1.399888 5.813008 0.000000 4.028575 5.633225 5.322504 4.992792 6.185496 4.904211 5.703831 3.439625 5.074917 3.531754 7.169257 5.416429 2.534766 8.031147 8.000275 1.398391 6.029052 2.401384 0.000000 2.734988 6.074436 6.849380 6.913934 7.421186 5.904969 6.626762 4.498792 6.385853 5.088225 8.156038 6.907625 3.818713 8.713717 8.891644 2.435846 7.170352 1.393044 2.787676 0.000000 2.734275 6.807807 6.702636 6.357297 7.452088 6.153322 6.832857 4.632907 6.126436 4.632271 8.334387 6.778545 3.822798 9.212321 9.040554 2.435217 7.349887 2.786394 1.394709 2.425549 0.000000 9.246893 4.765983 2.098708 1.322060 1.360395 4.483431 5.892385 4.692127 6.191815 5.440151 6.525242 3.507029 3.875643 6.745798 7.978688 5.046628 2.102261 6.034361 5.547290 7.237291 6.834129 0.000000 1.770751 6.975167 7.344856 7.183921 7.979002 6.558741 7.218959 5.046623 6.694807 5.289844 8.758307 7.406773 4.303334 9.498810 9.430982 2.792350 7.827074 2.396121 2.396968 1.391271 1.389779 7.567065 0.000000 8.587813 2.497730 4.627008 5.635397 6.472308 2.112174 1.097213 2.641652 2.165512 2.936222 2.138168 3.426420 4.122384 2.772145 2.740612 4.949104 5.263551 5.234340 5.871470 6.326865 6.868355 6.595276 7.049453 0.000000 6.440090 2.532618 4.105127 4.784815 5.594912 2.099552 2.598579 1.097175 2.828528 2.149070 4.104947 3.487003 2.136958 4.699904 4.952177 2.645975 4.697135 2.897730 3.718533 4.064106 4.690553 5.578815 4.811891 2.362393 0.000000 8.252901 4.428822 5.473649 6.053519 7.558107 3.343251 2.190215 3.189403 1.090953 2.204905 3.049807 4.185630 4.610924 4.411458 2.953114 5.133249 6.511426 5.729211 5.514589 6.574118 6.385369 7.252595 6.853044 2.368315 3.253870 0.000000 8.984557 4.334178 4.462518 4.908797 6.641939 3.000218 2.183775 3.226671 1.094253 2.190266 2.671456 3.152147 4.456922 4.159184 3.035217 5.326059 5.657326 6.244273 5.622233 7.255556 6.722036 6.193528 7.447388 3.035737 3.808660 1.754211 0.000000 7.109302 4.274952 3.757684 3.744104 5.631306 2.917155 3.191637 2.168567 2.192637 1.094263 4.350564 3.073152 2.715333 5.549097 5.111480 3.367450 4.976303 4.546713 3.423863 5.505530 4.612102 4.941491 5.512349 3.860147 3.039652 2.957335 2.327102 0.000000 6.092498 4.490435 4.983923 5.189041 6.757966 3.367188 3.285975 2.185293 2.214690 1.091413 4.678923 4.199803 3.000513 5.850485 5.130615 3.049129 6.014842 3.828737 3.173564 4.561121 4.020318 6.260850 4.623831 3.463578 2.396639 2.382988 2.912572 1.755454 0.000000 10.761239 3.707527 4.117174 5.028626 6.164052 2.941423 2.156415 4.158121 2.816922 3.992405 1.097603 2.728373 5.382356 2.151609 2.137367 6.628064 4.970202 7.391641 7.296174 8.614814 8.532592 6.121702 9.108881 3.041648 4.650324 3.460543 2.484058 4.221185 4.930249 0.000000 9.124652 3.380134 2.055190 2.493341 4.212334 2.184945 2.780063 2.844526 2.817600 2.808143 3.261009 1.088562 3.427066 4.126328 4.498223 4.766925 3.342088 5.853408 5.254789 7.099224 6.610072 3.751115 7.404334 3.799904 3.836258 3.899529 2.548257 2.456626 3.879768 2.730880 0.000000 10.189473 2.674297 2.062698 3.166332 3.968292 2.158071 2.746794 3.530122 3.607720 3.986590 2.660682 1.088495 4.228827 2.878192 4.149035 5.697502 2.788114 6.524820 6.494957 7.872924 7.848880 4.061961 8.437332 3.630797 4.252288 4.596304 3.506809 3.998354 5.065134 2.218287 1.763615 0.000000 6.529414 3.783679 2.694781 2.453276 3.785670 3.008792 4.232395 2.166990 4.050880 2.778645 5.464983 3.026516 1.089915 6.150105 6.641522 2.137093 3.502483 3.393116 2.639087 4.557771 4.023409 3.170790 4.787099 4.729233 3.042844 4.923987 4.404220 2.457310 3.311224 5.394503 3.020010 4.100850 0.000000 6.524316 2.886830 2.909028 3.264269 3.536146 2.820245 4.232390 2.174509 4.575404 3.518190 5.491192 3.329735 1.095995 5.796351 6.746526 2.134584 3.108540 2.708565 3.331390 4.066360 4.510532 3.564339 4.782425 4.409438 2.545846 5.363656 5.197836 3.698859 3.995208 5.683961 3.843837 4.236841 1.756821 0.000000 8.155309 0.964690 2.909883 4.007989 3.842893 1.975198 3.241214 2.503896 4.288852 3.957419 4.167924 2.831098 2.780763 4.006185 5.490150 3.937852 2.803784 4.143562 5.221085 5.505027 6.364616 4.390798 6.463236 3.239211 2.536839 5.032976 4.963282 4.458507 4.650885 4.578893 3.771050 3.263297 3.434668 2.185295 0.000000 12.204240 4.105396 5.441416 6.648275 7.047131 4.209094 3.510496 5.636689 4.758914 5.926914 2.173135 4.323293 6.852360 1.094882 2.713053 8.107919 5.754805 8.551173 9.051448 9.803543 10.247597 7.452318 10.569496 3.759174 5.776779 5.144697 4.779390 6.398159 6.780552 2.496249 4.817199 3.493400 7.106208 6.827226 5.030150 0.000000 11.027460 2.532688 3.936781 5.240905 5.402556 2.910683 2.859193 4.426637 4.307683 5.080853 2.199093 3.031511 5.429820 1.091074 3.480581 6.759919 4.090314 7.195956 7.802529 8.516674 9.040760 5.918472 9.338410 3.175164 4.632884 4.953569 4.509091 5.522392 6.006226 2.516838 3.822170 2.288397 5.707507 5.245244 3.389434 1.767743 0.000000 10.944559 3.092624 5.310072 6.588474 6.867014 3.500893 2.820311 4.737355 4.268936 5.262459 2.177463 4.220205 5.996001 1.095542 2.784537 7.086180 5.542508 7.295627 8.153577 8.486858 9.242270 7.351183 9.372601 2.579041 4.581599 4.539710 4.693636 5.973393 5.971699 3.068772 4.879132 3.731170 6.498899 5.916317 3.990350 1.769492 1.762144 0.000000 10.683724 5.136601 6.168733 6.949904 8.308177 4.289783 2.804551 4.935411 2.698865 4.246788 2.198302 4.706452 6.409176 3.478026 1.092717 7.264673 7.117945 7.874656 7.762334 8.853907 8.752811 8.151621 9.240585 3.149222 5.089219 2.451051 2.507470 4.738316 4.746268 2.477875 4.483496 4.543735 6.600672 6.953606 6.006513 3.707909 4.350806 3.812806 0.000000 10.700398 4.633567 6.458248 7.473285 8.430180 4.255030 2.768560 5.006048 3.357989 4.770427 2.180642 5.055855 6.528964 2.799728 1.096276 7.351820 7.148409 7.674336 8.100909 8.657551 9.041231 8.535413 9.279081 2.531310 4.834323 3.043077 3.670209 5.531758 5.212766 3.059426 5.201386 4.819714 6.969865 6.874885 5.528229 3.111681 3.817877 2.629257 1.769831 0.000000 12.018921 5.293573 6.517223 7.494985 8.501672 4.827654 3.481813 5.866491 4.039623 5.546516 2.177472 5.110667 7.312353 2.704671 1.094544 8.345326 7.235794 8.870228 9.030643 9.957051 10.101581 8.572146 10.511155 3.730292 5.977753 3.999580 3.878590 6.042593 6.189711 2.498057 5.146643 4.585658 7.534629 7.635882 6.249420 2.447709 3.712988 3.073468 1.764783 1.768625 0.000000 10.000105 2.684648 2.131249 3.233249 2.154884 3.310786 4.617692 4.272466 5.668199 5.461066 4.949841 2.858456 4.183058 4.509668 6.474017 5.573600 1.077998 6.082116 6.647752 7.457410 7.931501 3.159005 8.264710 5.039404 4.757489 6.625212 5.928267 5.539789 6.383686 4.898155 3.848266 2.836049 4.231116 3.484589 2.476714 5.209142 3.489891 4.916157 7.042948 6.832170 6.948209 0.000000 4.875757 4.163526 5.378863 5.778688 5.935860 4.341496 5.244298 3.265334 5.470293 4.398260 6.681619 5.443117 2.730141 6.971646 7.599331 2.154030 5.496510 1.085433 3.388452 2.140818 3.871793 6.058659 3.377006 4.896461 2.710436 5.832450 6.394909 4.972663 4.281874 7.204142 5.908471 6.283978 3.736284 2.553036 3.513146 8.064905 6.666007 6.707651 7.788001 7.369298 8.598133 5.585289 0.000000 4.876298 5.834631 5.039618 4.506192 6.001450 4.913794 5.693687 3.582067 4.918871 3.393122 7.060802 5.147312 2.739341 8.026109 7.905152 2.152564 5.899176 3.388346 1.084791 3.872429 2.142069 5.161794 3.376970 6.052003 4.129696 5.450757 5.264509 2.956703 3.184140 7.029244 4.800245 6.229854 2.416598 3.639651 5.512094 8.988717 7.791632 8.288002 7.584564 8.144998 8.892368 6.639235 4.290767 0.000000 2.873096 6.568782 7.639114 7.803684 8.112171 6.581316 7.252285 5.266497 7.132449 5.944618 8.756267 7.687214 4.686389 9.200530 9.444745 3.417546 7.841164 2.157466 3.870769 1.083107 3.405508 8.060306 2.153998 6.815521 4.668637 7.242853 8.066782 6.462267 5.404332 9.308007 7.968002 8.597864 5.508479 4.780726 5.976648 10.291286 9.018379 8.858049 9.472509 9.103463 10.501440 8.017226 2.471806 4.955508 0.000000 2.872613 7.737900 7.404484 6.914204 8.162648 6.971592 7.581826 5.467366 6.715038 5.240703 9.047145 7.479842 4.691805 10.022792 9.689827 3.416436 8.130343 3.869451 2.158267 3.405750 1.083061 7.410966 2.152684 7.686617 5.612371 6.934761 7.199198 5.072086 4.578502 9.171089 7.182582 8.557768 4.713293 5.441060 7.334242 11.029603 9.879844 10.107647 9.302183 9.739733 10.741087 8.786400 4.954839 2.472541 4.298095 0.000000 9.384898 5.801112 3.139273 2.102573 2.154497 5.466528 6.857168 5.506764 7.016470 6.149741 7.523787 4.493366 4.521284 7.804636 8.946922 5.487601 3.145086 6.507566 5.785464 7.595641 6.982461 1.079463 7.786895 7.570697 6.403517 8.064003 6.971509 5.535755 6.887846 7.073267 4.589147 5.072372 3.709560 4.271644 5.373833 8.496414 6.988506 8.421674 9.052228 9.525072 9.546634 4.173325 6.644940 5.320739 8.443204 7.447122 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426452 0.1252932 0.1020036 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= 1.43D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.86D-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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40110397604 -1400.40110397610 -0.000000000062 -1400.40110397611 -0.000000000005 -1400.40110398 3 1.395086123368e+03 -7.461349623639e+03 2.574160481764e+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= 2.30D+02 7.06D+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= 4.03D+01 1.06D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 3.39D-01 5.23D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.32D-03 3.47D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.02D-06 2.55D-04. 117 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 6.14D-09 1.08D-05. 36 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 8.69D-12 3.32D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 9.01D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.799 5.437 300.304 13.533 -2.420 313.561 375.247 11.626 320.721 14.690 -5.998 367.903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT142302S Tue Aug 31 16:23:11 2021 1.16604918e+00 -1.19331666e+00 -3.03717326e-01 3.62798563e+02 5.43704474e+00 3.00304078e+02 1.35334652e+01 -2.41981278e+00 3.13561361e+02 -4.9070 -1.6798 -0.0018 -0.0017 -0.0013 8.9567 28.1121 32.8385 35.0805 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 31-Aug-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_RRS/octanol/CONF36 #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_RRS CONF36 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 2091.7659800967 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 -0.0582640912 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.667466 0.000000 9.110947 2.956702 0.000000 8.904894 4.180902 1.359932 0.000000 9.673309 4.292691 2.193230 2.256115 0.000000 8.277191 1.436672 2.541688 3.557770 4.427506 0.000000 8.834181 2.449222 3.880337 4.832822 5.897038 1.558601 0.000000 6.757816 2.467594 3.216320 3.783749 4.876353 1.550316 2.397045 0.000000 8.232280 3.698452 4.405441 4.983018 6.516356 2.443904 1.550812 2.452715 0.000000 6.884297 3.707055 4.000545 4.305019 5.904532 2.432854 2.485339 1.537081 1.550371 0.000000 10.373021 3.232926 4.440372 5.482053 6.438871 2.673196 1.542124 3.862335 2.591546 3.846711 0.000000 9.161813 2.431603 1.463133 2.465804 3.620231 1.545240 2.538725 2.620086 3.123663 3.126919 3.034454 0.000000 6.073996 3.211276 3.084049 3.255367 4.169005 2.650169 3.860941 1.538360 3.851268 2.591376 5.232324 3.199480 0.000000 11.135848 3.061821 4.686121 5.927191 6.352174 3.191486 2.566212 4.598621 3.960341 5.006227 1.535128 3.537256 5.822463 0.000000 10.927407 4.563231 5.915002 6.869052 7.958636 3.983758 2.523851 4.879771 3.025168 4.529600 1.537260 4.472703 6.363605 2.508436 0.000000 4.563100 4.432426 4.567324 4.548754 5.408166 3.943511 4.894782 2.520576 4.622138 3.179538 6.381767 4.663175 1.511510 7.049271 7.323399 0.000000 9.574062 3.080923 1.345030 2.206782 1.327646 3.280051 4.698212 4.017033 5.486913 5.087849 5.170862 2.534704 3.694999 5.031276 6.700086 5.105817 0.000000 4.027305 4.731721 5.505982 5.679862 6.150782 4.592711 5.457879 3.258960 5.381923 4.105979 6.963463 5.576656 2.529850 7.460427 7.833122 1.399888 5.813008 0.000000 4.028575 5.633225 5.322504 4.992792 6.185496 4.904211 5.703831 3.439625 5.074917 3.531754 7.169257 5.416429 2.534766 8.031147 8.000275 1.398391 6.029052 2.401384 0.000000 2.734988 6.074436 6.849380 6.913934 7.421186 5.904969 6.626762 4.498792 6.385853 5.088225 8.156038 6.907625 3.818713 8.713717 8.891644 2.435846 7.170352 1.393044 2.787676 0.000000 2.734275 6.807807 6.702636 6.357297 7.452088 6.153322 6.832857 4.632907 6.126436 4.632271 8.334387 6.778545 3.822798 9.212321 9.040554 2.435217 7.349887 2.786394 1.394709 2.425549 0.000000 9.246893 4.765983 2.098708 1.322060 1.360395 4.483431 5.892385 4.692127 6.191815 5.440151 6.525242 3.507029 3.875643 6.745798 7.978688 5.046628 2.102261 6.034361 5.547290 7.237291 6.834129 0.000000 1.770751 6.975167 7.344856 7.183921 7.979002 6.558741 7.218959 5.046623 6.694807 5.289844 8.758307 7.406773 4.303334 9.498810 9.430982 2.792350 7.827074 2.396121 2.396968 1.391271 1.389779 7.567065 0.000000 8.587813 2.497730 4.627008 5.635397 6.472308 2.112174 1.097213 2.641652 2.165512 2.936222 2.138168 3.426420 4.122384 2.772145 2.740612 4.949104 5.263551 5.234340 5.871470 6.326865 6.868355 6.595276 7.049453 0.000000 6.440090 2.532618 4.105127 4.784815 5.594912 2.099552 2.598579 1.097175 2.828528 2.149070 4.104947 3.487003 2.136958 4.699904 4.952177 2.645975 4.697135 2.897730 3.718533 4.064106 4.690553 5.578815 4.811891 2.362393 0.000000 8.252901 4.428822 5.473649 6.053519 7.558107 3.343251 2.190215 3.189403 1.090953 2.204905 3.049807 4.185630 4.610924 4.411458 2.953114 5.133249 6.511426 5.729211 5.514589 6.574118 6.385369 7.252595 6.853044 2.368315 3.253870 0.000000 8.984557 4.334178 4.462518 4.908797 6.641939 3.000218 2.183775 3.226671 1.094253 2.190266 2.671456 3.152147 4.456922 4.159184 3.035217 5.326059 5.657326 6.244273 5.622233 7.255556 6.722036 6.193528 7.447388 3.035737 3.808660 1.754211 0.000000 7.109302 4.274952 3.757684 3.744104 5.631306 2.917155 3.191637 2.168567 2.192637 1.094263 4.350564 3.073152 2.715333 5.549097 5.111480 3.367450 4.976303 4.546713 3.423863 5.505530 4.612102 4.941491 5.512349 3.860147 3.039652 2.957335 2.327102 0.000000 6.092498 4.490435 4.983923 5.189041 6.757966 3.367188 3.285975 2.185293 2.214690 1.091413 4.678923 4.199803 3.000513 5.850485 5.130615 3.049129 6.014842 3.828737 3.173564 4.561121 4.020318 6.260850 4.623831 3.463578 2.396639 2.382988 2.912572 1.755454 0.000000 10.761239 3.707527 4.117174 5.028626 6.164052 2.941423 2.156415 4.158121 2.816922 3.992405 1.097603 2.728373 5.382356 2.151609 2.137367 6.628064 4.970202 7.391641 7.296174 8.614814 8.532592 6.121702 9.108881 3.041648 4.650324 3.460543 2.484058 4.221185 4.930249 0.000000 9.124652 3.380134 2.055190 2.493341 4.212334 2.184945 2.780063 2.844526 2.817600 2.808143 3.261009 1.088562 3.427066 4.126328 4.498223 4.766925 3.342088 5.853408 5.254789 7.099224 6.610072 3.751115 7.404334 3.799904 3.836258 3.899529 2.548257 2.456626 3.879768 2.730880 0.000000 10.189473 2.674297 2.062698 3.166332 3.968292 2.158071 2.746794 3.530122 3.607720 3.986590 2.660682 1.088495 4.228827 2.878192 4.149035 5.697502 2.788114 6.524820 6.494957 7.872924 7.848880 4.061961 8.437332 3.630797 4.252288 4.596304 3.506809 3.998354 5.065134 2.218287 1.763615 0.000000 6.529414 3.783679 2.694781 2.453276 3.785670 3.008792 4.232395 2.166990 4.050880 2.778645 5.464983 3.026516 1.089915 6.150105 6.641522 2.137093 3.502483 3.393116 2.639087 4.557771 4.023409 3.170790 4.787099 4.729233 3.042844 4.923987 4.404220 2.457310 3.311224 5.394503 3.020010 4.100850 0.000000 6.524316 2.886830 2.909028 3.264269 3.536146 2.820245 4.232390 2.174509 4.575404 3.518190 5.491192 3.329735 1.095995 5.796351 6.746526 2.134584 3.108540 2.708565 3.331390 4.066360 4.510532 3.564339 4.782425 4.409438 2.545846 5.363656 5.197836 3.698859 3.995208 5.683961 3.843837 4.236841 1.756821 0.000000 8.155309 0.964690 2.909883 4.007989 3.842893 1.975198 3.241214 2.503896 4.288852 3.957419 4.167924 2.831098 2.780763 4.006185 5.490150 3.937852 2.803784 4.143562 5.221085 5.505027 6.364616 4.390798 6.463236 3.239211 2.536839 5.032976 4.963282 4.458507 4.650885 4.578893 3.771050 3.263297 3.434668 2.185295 0.000000 12.204240 4.105396 5.441416 6.648275 7.047131 4.209094 3.510496 5.636689 4.758914 5.926914 2.173135 4.323293 6.852360 1.094882 2.713053 8.107919 5.754805 8.551173 9.051448 9.803543 10.247597 7.452318 10.569496 3.759174 5.776779 5.144697 4.779390 6.398159 6.780552 2.496249 4.817199 3.493400 7.106208 6.827226 5.030150 0.000000 11.027460 2.532688 3.936781 5.240905 5.402556 2.910683 2.859193 4.426637 4.307683 5.080853 2.199093 3.031511 5.429820 1.091074 3.480581 6.759919 4.090314 7.195956 7.802529 8.516674 9.040760 5.918472 9.338410 3.175164 4.632884 4.953569 4.509091 5.522392 6.006226 2.516838 3.822170 2.288397 5.707507 5.245244 3.389434 1.767743 0.000000 10.944559 3.092624 5.310072 6.588474 6.867014 3.500893 2.820311 4.737355 4.268936 5.262459 2.177463 4.220205 5.996001 1.095542 2.784537 7.086180 5.542508 7.295627 8.153577 8.486858 9.242270 7.351183 9.372601 2.579041 4.581599 4.539710 4.693636 5.973393 5.971699 3.068772 4.879132 3.731170 6.498899 5.916317 3.990350 1.769492 1.762144 0.000000 10.683724 5.136601 6.168733 6.949904 8.308177 4.289783 2.804551 4.935411 2.698865 4.246788 2.198302 4.706452 6.409176 3.478026 1.092717 7.264673 7.117945 7.874656 7.762334 8.853907 8.752811 8.151621 9.240585 3.149222 5.089219 2.451051 2.507470 4.738316 4.746268 2.477875 4.483496 4.543735 6.600672 6.953606 6.006513 3.707909 4.350806 3.812806 0.000000 10.700398 4.633567 6.458248 7.473285 8.430180 4.255030 2.768560 5.006048 3.357989 4.770427 2.180642 5.055855 6.528964 2.799728 1.096276 7.351820 7.148409 7.674336 8.100909 8.657551 9.041231 8.535413 9.279081 2.531310 4.834323 3.043077 3.670209 5.531758 5.212766 3.059426 5.201386 4.819714 6.969865 6.874885 5.528229 3.111681 3.817877 2.629257 1.769831 0.000000 12.018921 5.293573 6.517223 7.494985 8.501672 4.827654 3.481813 5.866491 4.039623 5.546516 2.177472 5.110667 7.312353 2.704671 1.094544 8.345326 7.235794 8.870228 9.030643 9.957051 10.101581 8.572146 10.511155 3.730292 5.977753 3.999580 3.878590 6.042593 6.189711 2.498057 5.146643 4.585658 7.534629 7.635882 6.249420 2.447709 3.712988 3.073468 1.764783 1.768625 0.000000 10.000105 2.684648 2.131249 3.233249 2.154884 3.310786 4.617692 4.272466 5.668199 5.461066 4.949841 2.858456 4.183058 4.509668 6.474017 5.573600 1.077998 6.082116 6.647752 7.457410 7.931501 3.159005 8.264710 5.039404 4.757489 6.625212 5.928267 5.539789 6.383686 4.898155 3.848266 2.836049 4.231116 3.484589 2.476714 5.209142 3.489891 4.916157 7.042948 6.832170 6.948209 0.000000 4.875757 4.163526 5.378863 5.778688 5.935860 4.341496 5.244298 3.265334 5.470293 4.398260 6.681619 5.443117 2.730141 6.971646 7.599331 2.154030 5.496510 1.085433 3.388452 2.140818 3.871793 6.058659 3.377006 4.896461 2.710436 5.832450 6.394909 4.972663 4.281874 7.204142 5.908471 6.283978 3.736284 2.553036 3.513146 8.064905 6.666007 6.707651 7.788001 7.369298 8.598133 5.585289 0.000000 4.876298 5.834631 5.039618 4.506192 6.001450 4.913794 5.693687 3.582067 4.918871 3.393122 7.060802 5.147312 2.739341 8.026109 7.905152 2.152564 5.899176 3.388346 1.084791 3.872429 2.142069 5.161794 3.376970 6.052003 4.129696 5.450757 5.264509 2.956703 3.184140 7.029244 4.800245 6.229854 2.416598 3.639651 5.512094 8.988717 7.791632 8.288002 7.584564 8.144998 8.892368 6.639235 4.290767 0.000000 2.873096 6.568782 7.639114 7.803684 8.112171 6.581316 7.252285 5.266497 7.132449 5.944618 8.756267 7.687214 4.686389 9.200530 9.444745 3.417546 7.841164 2.157466 3.870769 1.083107 3.405508 8.060306 2.153998 6.815521 4.668637 7.242853 8.066782 6.462267 5.404332 9.308007 7.968002 8.597864 5.508479 4.780726 5.976648 10.291286 9.018379 8.858049 9.472509 9.103463 10.501440 8.017226 2.471806 4.955508 0.000000 2.872613 7.737900 7.404484 6.914204 8.162648 6.971592 7.581826 5.467366 6.715038 5.240703 9.047145 7.479842 4.691805 10.022792 9.689827 3.416436 8.130343 3.869451 2.158267 3.405750 1.083061 7.410966 2.152684 7.686617 5.612371 6.934761 7.199198 5.072086 4.578502 9.171089 7.182582 8.557768 4.713293 5.441060 7.334242 11.029603 9.879844 10.107647 9.302183 9.739733 10.741087 8.786400 4.954839 2.472541 4.298095 0.000000 9.384898 5.801112 3.139273 2.102573 2.154497 5.466528 6.857168 5.506764 7.016470 6.149741 7.523787 4.493366 4.521284 7.804636 8.946922 5.487601 3.145086 6.507566 5.785464 7.595641 6.982461 1.079463 7.786895 7.570697 6.403517 8.064003 6.971509 5.535755 6.887846 7.073267 4.589147 5.072372 3.709560 4.271644 5.373833 8.496414 6.988506 8.421674 9.052228 9.525072 9.546634 4.173325 6.644940 5.320739 8.443204 7.447122 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426452 0.1252932 0.1020036 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= 1.43D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.86D-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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40110397615 -1400.40110398 1 1.395086123561e+03 -7.461349623974e+03 2.574160481905e+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. PT1224S Tue Aug 31 16:24:10 2021 GINC-BELVIS16 PAULAPLA 31-Aug-2021 0 Wavefunction ipconazole_RRS CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.401104 RMSD=8.444e-10 Dipole=-1.5937017,0.5739939,0.0810262 Quadrupole=0.2182062,-10.4999723,10.2817661,-4.6163831,1.9259094,-2.9590648 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3021487395 3.6125471892 0.2978308885 0 -1.6864563193 -1.3108090285 1.7278405353 0 -1.1818375792 -2.6859831859 -0.8404939358 0 -0.4581042303 -2.7821684262 -1.9878276562 0 0.0654018958 -4.4722948284 -0.5880178098 0 -1.8151414749 -0.6091352059 0.4807957534 0 -2.9445984933 0.4588509219 0.5946733063 0 -0.5840850179 0.2939741486 0.2117706669 0 -2.6038551649 1.4719852614 -0.5289235832 0 -1.0896229292 1.3134542264 -0.8215296405 0 -4.4161474345 -0.0023277853 0.5927317914 0 -2.1613144989 -1.6182795387 -0.6370410142 0 0.7494490521 -0.3834047122 -0.147946511 0 -4.7327551847 -1.0032675193 1.712774805 0 -5.3503897928 1.2125952854 0.7124096817 0 1.9064217223 0.5839340675 -0.0462997573 0 -0.8614906239 -3.706470848 -0.0249644855 0 2.4615252646 0.9035038705 1.1984578209 0 2.4223000875 1.2156132856 -1.1822345347 0 3.4996045822 1.8250479387 1.3155928946 0 3.459956333 2.1428331604 -1.0887216504 0 0.275299544 -3.8635443874 -1.7863668593 0 3.9846897978 2.4369698193 0.1641242569 0 -2.7599145733 0.9385274856 1.5640429589 0 -0.434727864 0.8175216155 1.1643371778 0 -2.8571565087 2.4883933264 -0.2240777019 0 -3.1946101567 1.2538832394 -1.4238140562 0 -0.9269058961 0.9292468229 -1.8331216674 0 -0.5444070965 2.2561685117 -0.7493355192 0 -4.6273503655 -0.4814396888 -0.3719327891 0 -2.2695322151 -1.1142929783 -1.5958186707 0 -3.1082966088 -2.0978220712 -0.3960339972 0 0.7006376128 -0.7844298358 -1.1602268055 0 0.9356129284 -1.2299138195 0.5228512577 0 -0.7740173539 -1.6065705602 1.8308297738 0 -5.7915341137 -1.2808626232 1.6864305763 0 -4.143502028 -1.9184009408 1.6369246108 0 -4.527166538 -0.5618504574 2.6941491496 0 -5.2362436948 1.9075332027 -0.1230915089 0 -5.1516928287 1.7639530622 1.6388788073 0 -6.3965696202 0.891609788 0.7348143307 0 -1.3226659452 -3.8509174618 0.9386395405 0 2.0804643729 0.4243105787 2.0947452031 0 2.011298235 0.9832737367 -2.1588953432 0 3.9240591724 2.0599039319 2.283995044 0 3.8512267134 2.6248402786 -1.9761887235 0 0.9760568377 -4.2229522339 -2.5246111777 Gaussian 16 31-Aug-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_RRS/octanol/CONF36 #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_RRS CONF36 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 2091.7659800967 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 -0.0582640912 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.667466 0.000000 9.110947 2.956702 0.000000 8.904894 4.180902 1.359932 0.000000 9.673309 4.292691 2.193230 2.256115 0.000000 8.277191 1.436672 2.541688 3.557770 4.427506 0.000000 8.834181 2.449222 3.880337 4.832822 5.897038 1.558601 0.000000 6.757816 2.467594 3.216320 3.783749 4.876353 1.550316 2.397045 0.000000 8.232280 3.698452 4.405441 4.983018 6.516356 2.443904 1.550812 2.452715 0.000000 6.884297 3.707055 4.000545 4.305019 5.904532 2.432854 2.485339 1.537081 1.550371 0.000000 10.373021 3.232926 4.440372 5.482053 6.438871 2.673196 1.542124 3.862335 2.591546 3.846711 0.000000 9.161813 2.431603 1.463133 2.465804 3.620231 1.545240 2.538725 2.620086 3.123663 3.126919 3.034454 0.000000 6.073996 3.211276 3.084049 3.255367 4.169005 2.650169 3.860941 1.538360 3.851268 2.591376 5.232324 3.199480 0.000000 11.135848 3.061821 4.686121 5.927191 6.352174 3.191486 2.566212 4.598621 3.960341 5.006227 1.535128 3.537256 5.822463 0.000000 10.927407 4.563231 5.915002 6.869052 7.958636 3.983758 2.523851 4.879771 3.025168 4.529600 1.537260 4.472703 6.363605 2.508436 0.000000 4.563100 4.432426 4.567324 4.548754 5.408166 3.943511 4.894782 2.520576 4.622138 3.179538 6.381767 4.663175 1.511510 7.049271 7.323399 0.000000 9.574062 3.080923 1.345030 2.206782 1.327646 3.280051 4.698212 4.017033 5.486913 5.087849 5.170862 2.534704 3.694999 5.031276 6.700086 5.105817 0.000000 4.027305 4.731721 5.505982 5.679862 6.150782 4.592711 5.457879 3.258960 5.381923 4.105979 6.963463 5.576656 2.529850 7.460427 7.833122 1.399888 5.813008 0.000000 4.028575 5.633225 5.322504 4.992792 6.185496 4.904211 5.703831 3.439625 5.074917 3.531754 7.169257 5.416429 2.534766 8.031147 8.000275 1.398391 6.029052 2.401384 0.000000 2.734988 6.074436 6.849380 6.913934 7.421186 5.904969 6.626762 4.498792 6.385853 5.088225 8.156038 6.907625 3.818713 8.713717 8.891644 2.435846 7.170352 1.393044 2.787676 0.000000 2.734275 6.807807 6.702636 6.357297 7.452088 6.153322 6.832857 4.632907 6.126436 4.632271 8.334387 6.778545 3.822798 9.212321 9.040554 2.435217 7.349887 2.786394 1.394709 2.425549 0.000000 9.246893 4.765983 2.098708 1.322060 1.360395 4.483431 5.892385 4.692127 6.191815 5.440151 6.525242 3.507029 3.875643 6.745798 7.978688 5.046628 2.102261 6.034361 5.547290 7.237291 6.834129 0.000000 1.770751 6.975167 7.344856 7.183921 7.979002 6.558741 7.218959 5.046623 6.694807 5.289844 8.758307 7.406773 4.303334 9.498810 9.430982 2.792350 7.827074 2.396121 2.396968 1.391271 1.389779 7.567065 0.000000 8.587813 2.497730 4.627008 5.635397 6.472308 2.112174 1.097213 2.641652 2.165512 2.936222 2.138168 3.426420 4.122384 2.772145 2.740612 4.949104 5.263551 5.234340 5.871470 6.326865 6.868355 6.595276 7.049453 0.000000 6.440090 2.532618 4.105127 4.784815 5.594912 2.099552 2.598579 1.097175 2.828528 2.149070 4.104947 3.487003 2.136958 4.699904 4.952177 2.645975 4.697135 2.897730 3.718533 4.064106 4.690553 5.578815 4.811891 2.362393 0.000000 8.252901 4.428822 5.473649 6.053519 7.558107 3.343251 2.190215 3.189403 1.090953 2.204905 3.049807 4.185630 4.610924 4.411458 2.953114 5.133249 6.511426 5.729211 5.514589 6.574118 6.385369 7.252595 6.853044 2.368315 3.253870 0.000000 8.984557 4.334178 4.462518 4.908797 6.641939 3.000218 2.183775 3.226671 1.094253 2.190266 2.671456 3.152147 4.456922 4.159184 3.035217 5.326059 5.657326 6.244273 5.622233 7.255556 6.722036 6.193528 7.447388 3.035737 3.808660 1.754211 0.000000 7.109302 4.274952 3.757684 3.744104 5.631306 2.917155 3.191637 2.168567 2.192637 1.094263 4.350564 3.073152 2.715333 5.549097 5.111480 3.367450 4.976303 4.546713 3.423863 5.505530 4.612102 4.941491 5.512349 3.860147 3.039652 2.957335 2.327102 0.000000 6.092498 4.490435 4.983923 5.189041 6.757966 3.367188 3.285975 2.185293 2.214690 1.091413 4.678923 4.199803 3.000513 5.850485 5.130615 3.049129 6.014842 3.828737 3.173564 4.561121 4.020318 6.260850 4.623831 3.463578 2.396639 2.382988 2.912572 1.755454 0.000000 10.761239 3.707527 4.117174 5.028626 6.164052 2.941423 2.156415 4.158121 2.816922 3.992405 1.097603 2.728373 5.382356 2.151609 2.137367 6.628064 4.970202 7.391641 7.296174 8.614814 8.532592 6.121702 9.108881 3.041648 4.650324 3.460543 2.484058 4.221185 4.930249 0.000000 9.124652 3.380134 2.055190 2.493341 4.212334 2.184945 2.780063 2.844526 2.817600 2.808143 3.261009 1.088562 3.427066 4.126328 4.498223 4.766925 3.342088 5.853408 5.254789 7.099224 6.610072 3.751115 7.404334 3.799904 3.836258 3.899529 2.548257 2.456626 3.879768 2.730880 0.000000 10.189473 2.674297 2.062698 3.166332 3.968292 2.158071 2.746794 3.530122 3.607720 3.986590 2.660682 1.088495 4.228827 2.878192 4.149035 5.697502 2.788114 6.524820 6.494957 7.872924 7.848880 4.061961 8.437332 3.630797 4.252288 4.596304 3.506809 3.998354 5.065134 2.218287 1.763615 0.000000 6.529414 3.783679 2.694781 2.453276 3.785670 3.008792 4.232395 2.166990 4.050880 2.778645 5.464983 3.026516 1.089915 6.150105 6.641522 2.137093 3.502483 3.393116 2.639087 4.557771 4.023409 3.170790 4.787099 4.729233 3.042844 4.923987 4.404220 2.457310 3.311224 5.394503 3.020010 4.100850 0.000000 6.524316 2.886830 2.909028 3.264269 3.536146 2.820245 4.232390 2.174509 4.575404 3.518190 5.491192 3.329735 1.095995 5.796351 6.746526 2.134584 3.108540 2.708565 3.331390 4.066360 4.510532 3.564339 4.782425 4.409438 2.545846 5.363656 5.197836 3.698859 3.995208 5.683961 3.843837 4.236841 1.756821 0.000000 8.155309 0.964690 2.909883 4.007989 3.842893 1.975198 3.241214 2.503896 4.288852 3.957419 4.167924 2.831098 2.780763 4.006185 5.490150 3.937852 2.803784 4.143562 5.221085 5.505027 6.364616 4.390798 6.463236 3.239211 2.536839 5.032976 4.963282 4.458507 4.650885 4.578893 3.771050 3.263297 3.434668 2.185295 0.000000 12.204240 4.105396 5.441416 6.648275 7.047131 4.209094 3.510496 5.636689 4.758914 5.926914 2.173135 4.323293 6.852360 1.094882 2.713053 8.107919 5.754805 8.551173 9.051448 9.803543 10.247597 7.452318 10.569496 3.759174 5.776779 5.144697 4.779390 6.398159 6.780552 2.496249 4.817199 3.493400 7.106208 6.827226 5.030150 0.000000 11.027460 2.532688 3.936781 5.240905 5.402556 2.910683 2.859193 4.426637 4.307683 5.080853 2.199093 3.031511 5.429820 1.091074 3.480581 6.759919 4.090314 7.195956 7.802529 8.516674 9.040760 5.918472 9.338410 3.175164 4.632884 4.953569 4.509091 5.522392 6.006226 2.516838 3.822170 2.288397 5.707507 5.245244 3.389434 1.767743 0.000000 10.944559 3.092624 5.310072 6.588474 6.867014 3.500893 2.820311 4.737355 4.268936 5.262459 2.177463 4.220205 5.996001 1.095542 2.784537 7.086180 5.542508 7.295627 8.153577 8.486858 9.242270 7.351183 9.372601 2.579041 4.581599 4.539710 4.693636 5.973393 5.971699 3.068772 4.879132 3.731170 6.498899 5.916317 3.990350 1.769492 1.762144 0.000000 10.683724 5.136601 6.168733 6.949904 8.308177 4.289783 2.804551 4.935411 2.698865 4.246788 2.198302 4.706452 6.409176 3.478026 1.092717 7.264673 7.117945 7.874656 7.762334 8.853907 8.752811 8.151621 9.240585 3.149222 5.089219 2.451051 2.507470 4.738316 4.746268 2.477875 4.483496 4.543735 6.600672 6.953606 6.006513 3.707909 4.350806 3.812806 0.000000 10.700398 4.633567 6.458248 7.473285 8.430180 4.255030 2.768560 5.006048 3.357989 4.770427 2.180642 5.055855 6.528964 2.799728 1.096276 7.351820 7.148409 7.674336 8.100909 8.657551 9.041231 8.535413 9.279081 2.531310 4.834323 3.043077 3.670209 5.531758 5.212766 3.059426 5.201386 4.819714 6.969865 6.874885 5.528229 3.111681 3.817877 2.629257 1.769831 0.000000 12.018921 5.293573 6.517223 7.494985 8.501672 4.827654 3.481813 5.866491 4.039623 5.546516 2.177472 5.110667 7.312353 2.704671 1.094544 8.345326 7.235794 8.870228 9.030643 9.957051 10.101581 8.572146 10.511155 3.730292 5.977753 3.999580 3.878590 6.042593 6.189711 2.498057 5.146643 4.585658 7.534629 7.635882 6.249420 2.447709 3.712988 3.073468 1.764783 1.768625 0.000000 10.000105 2.684648 2.131249 3.233249 2.154884 3.310786 4.617692 4.272466 5.668199 5.461066 4.949841 2.858456 4.183058 4.509668 6.474017 5.573600 1.077998 6.082116 6.647752 7.457410 7.931501 3.159005 8.264710 5.039404 4.757489 6.625212 5.928267 5.539789 6.383686 4.898155 3.848266 2.836049 4.231116 3.484589 2.476714 5.209142 3.489891 4.916157 7.042948 6.832170 6.948209 0.000000 4.875757 4.163526 5.378863 5.778688 5.935860 4.341496 5.244298 3.265334 5.470293 4.398260 6.681619 5.443117 2.730141 6.971646 7.599331 2.154030 5.496510 1.085433 3.388452 2.140818 3.871793 6.058659 3.377006 4.896461 2.710436 5.832450 6.394909 4.972663 4.281874 7.204142 5.908471 6.283978 3.736284 2.553036 3.513146 8.064905 6.666007 6.707651 7.788001 7.369298 8.598133 5.585289 0.000000 4.876298 5.834631 5.039618 4.506192 6.001450 4.913794 5.693687 3.582067 4.918871 3.393122 7.060802 5.147312 2.739341 8.026109 7.905152 2.152564 5.899176 3.388346 1.084791 3.872429 2.142069 5.161794 3.376970 6.052003 4.129696 5.450757 5.264509 2.956703 3.184140 7.029244 4.800245 6.229854 2.416598 3.639651 5.512094 8.988717 7.791632 8.288002 7.584564 8.144998 8.892368 6.639235 4.290767 0.000000 2.873096 6.568782 7.639114 7.803684 8.112171 6.581316 7.252285 5.266497 7.132449 5.944618 8.756267 7.687214 4.686389 9.200530 9.444745 3.417546 7.841164 2.157466 3.870769 1.083107 3.405508 8.060306 2.153998 6.815521 4.668637 7.242853 8.066782 6.462267 5.404332 9.308007 7.968002 8.597864 5.508479 4.780726 5.976648 10.291286 9.018379 8.858049 9.472509 9.103463 10.501440 8.017226 2.471806 4.955508 0.000000 2.872613 7.737900 7.404484 6.914204 8.162648 6.971592 7.581826 5.467366 6.715038 5.240703 9.047145 7.479842 4.691805 10.022792 9.689827 3.416436 8.130343 3.869451 2.158267 3.405750 1.083061 7.410966 2.152684 7.686617 5.612371 6.934761 7.199198 5.072086 4.578502 9.171089 7.182582 8.557768 4.713293 5.441060 7.334242 11.029603 9.879844 10.107647 9.302183 9.739733 10.741087 8.786400 4.954839 2.472541 4.298095 0.000000 9.384898 5.801112 3.139273 2.102573 2.154497 5.466528 6.857168 5.506764 7.016470 6.149741 7.523787 4.493366 4.521284 7.804636 8.946922 5.487601 3.145086 6.507566 5.785464 7.595641 6.982461 1.079463 7.786895 7.570697 6.403517 8.064003 6.971509 5.535755 6.887846 7.073267 4.589147 5.072372 3.709560 4.271644 5.373833 8.496414 6.988506 8.421674 9.052228 9.525072 9.546634 4.173325 6.644940 5.320739 8.443204 7.447122 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426452 0.1252932 0.1020036 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= 1.43D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.86D-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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40110397615 -1400.40110398 1 1.395086123561e+03 -7.461349623974e+03 2.574160481905e+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 5.0853 243.81 0.0096 0.000 88 90 0.13223 88 91 -0.32280 89 90 0.57515 89 91 0.19721 -1400.21422228 2 Singlet-A 5.5828 222.08 0.2324 0.000 88 90 0.24988 89 90 -0.23213 89 91 0.60524 3 Singlet-A 5.7821 214.43 0.0057 0.000 89 92 0.47215 89 93 -0.40803 89 94 -0.25516 89 95 0.13294 4 Singlet-A 5.8652 211.39 0.0001 0.000 89 92 0.51527 89 93 0.33123 89 94 0.29075 89 95 -0.14322 5 Singlet-A 6.0776 204.00 0.0036 0.000 89 93 -0.34775 89 94 0.55877 89 95 0.22076 6 Singlet-A 6.1812 200.58 0.0090 0.000 87 90 0.65935 87 91 -0.12544 88 90 0.17234 7 Singlet-A 6.2415 198.64 0.0697 0.000 85 92 0.24521 86 92 0.16126 87 90 0.14613 87 91 0.51050 87 92 -0.24576 88 91 0.19050 8 Singlet-A 6.2764 197.54 0.0365 0.000 85 91 -0.11519 85 92 0.51301 86 92 0.13725 87 91 -0.27172 87 92 -0.15198 88 91 -0.23617 89 90 -0.10237 9 Singlet-A 6.3056 196.63 0.2748 0.000 85 92 0.16952 87 91 -0.29078 88 90 -0.24345 88 91 0.40839 88 92 -0.10878 88 93 0.11930 89 90 0.24118 89 91 0.16064 10 Singlet-A 6.3440 195.44 0.0883 0.000 85 92 0.28596 86 92 -0.17165 87 91 0.19221 87 92 0.48611 88 92 0.27851 PT56462.500S Tue Aug 31 17:03:38 2021 GINC-BELVIS16 PAULAPLA 31-Aug-2021 0 Electronic spectrum ipconazole_RRS CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.401104 RMSD=8.449e-10 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3021487395 3.6125471892 0.2978308885 0 -1.6864563193 -1.3108090285 1.7278405353 0 -1.1818375792 -2.6859831859 -0.8404939358 0 -0.4581042303 -2.7821684262 -1.9878276562 0 0.0654018958 -4.4722948284 -0.5880178098 0 -1.8151414749 -0.6091352059 0.4807957534 0 -2.9445984933 0.4588509219 0.5946733063 0 -0.5840850179 0.2939741486 0.2117706669 0 -2.6038551649 1.4719852614 -0.5289235832 0 -1.0896229292 1.3134542264 -0.8215296405 0 -4.4161474345 -0.0023277853 0.5927317914 0 -2.1613144989 -1.6182795387 -0.6370410142 0 0.7494490521 -0.3834047122 -0.147946511 0 -4.7327551847 -1.0032675193 1.712774805 0 -5.3503897928 1.2125952854 0.7124096817 0 1.9064217223 0.5839340675 -0.0462997573 0 -0.8614906239 -3.706470848 -0.0249644855 0 2.4615252646 0.9035038705 1.1984578209 0 2.4223000875 1.2156132856 -1.1822345347 0 3.4996045822 1.8250479387 1.3155928946 0 3.459956333 2.1428331604 -1.0887216504 0 0.275299544 -3.8635443874 -1.7863668593 0 3.9846897978 2.4369698193 0.1641242569 0 -2.7599145733 0.9385274856 1.5640429589 0 -0.434727864 0.8175216155 1.1643371778 0 -2.8571565087 2.4883933264 -0.2240777019 0 -3.1946101567 1.2538832394 -1.4238140562 0 -0.9269058961 0.9292468229 -1.8331216674 0 -0.5444070965 2.2561685117 -0.7493355192 0 -4.6273503655 -0.4814396888 -0.3719327891 0 -2.2695322151 -1.1142929783 -1.5958186707 0 -3.1082966088 -2.0978220712 -0.3960339972 0 0.7006376128 -0.7844298358 -1.1602268055 0 0.9356129284 -1.2299138195 0.5228512577 0 -0.7740173539 -1.6065705602 1.8308297738 0 -5.7915341137 -1.2808626232 1.6864305763 0 -4.143502028 -1.9184009408 1.6369246108 0 -4.527166538 -0.5618504574 2.6941491496 0 -5.2362436948 1.9075332027 -0.1230915089 0 -5.1516928287 1.7639530622 1.6388788073 0 -6.3965696202 0.891609788 0.7348143307 0 -1.3226659452 -3.8509174618 0.9386395405 0 2.0804643729 0.4243105787 2.0947452031 0 2.011298235 0.9832737367 -2.1588953432 0 3.9240591724 2.0599039319 2.283995044 0 3.8512267134 2.6248402786 -1.9761887235 0 0.9760568377 -4.2229522339 -2.5246111777 Gaussian 16 31-Aug-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_RRS/octanol/CONF36 #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_RRS CONF36 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 2091.7659800967 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 -0.0582640912 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.667466 0.000000 9.110947 2.956702 0.000000 8.904894 4.180902 1.359932 0.000000 9.673309 4.292691 2.193230 2.256115 0.000000 8.277191 1.436672 2.541688 3.557770 4.427506 0.000000 8.834181 2.449222 3.880337 4.832822 5.897038 1.558601 0.000000 6.757816 2.467594 3.216320 3.783749 4.876353 1.550316 2.397045 0.000000 8.232280 3.698452 4.405441 4.983018 6.516356 2.443904 1.550812 2.452715 0.000000 6.884297 3.707055 4.000545 4.305019 5.904532 2.432854 2.485339 1.537081 1.550371 0.000000 10.373021 3.232926 4.440372 5.482053 6.438871 2.673196 1.542124 3.862335 2.591546 3.846711 0.000000 9.161813 2.431603 1.463133 2.465804 3.620231 1.545240 2.538725 2.620086 3.123663 3.126919 3.034454 0.000000 6.073996 3.211276 3.084049 3.255367 4.169005 2.650169 3.860941 1.538360 3.851268 2.591376 5.232324 3.199480 0.000000 11.135848 3.061821 4.686121 5.927191 6.352174 3.191486 2.566212 4.598621 3.960341 5.006227 1.535128 3.537256 5.822463 0.000000 10.927407 4.563231 5.915002 6.869052 7.958636 3.983758 2.523851 4.879771 3.025168 4.529600 1.537260 4.472703 6.363605 2.508436 0.000000 4.563100 4.432426 4.567324 4.548754 5.408166 3.943511 4.894782 2.520576 4.622138 3.179538 6.381767 4.663175 1.511510 7.049271 7.323399 0.000000 9.574062 3.080923 1.345030 2.206782 1.327646 3.280051 4.698212 4.017033 5.486913 5.087849 5.170862 2.534704 3.694999 5.031276 6.700086 5.105817 0.000000 4.027305 4.731721 5.505982 5.679862 6.150782 4.592711 5.457879 3.258960 5.381923 4.105979 6.963463 5.576656 2.529850 7.460427 7.833122 1.399888 5.813008 0.000000 4.028575 5.633225 5.322504 4.992792 6.185496 4.904211 5.703831 3.439625 5.074917 3.531754 7.169257 5.416429 2.534766 8.031147 8.000275 1.398391 6.029052 2.401384 0.000000 2.734988 6.074436 6.849380 6.913934 7.421186 5.904969 6.626762 4.498792 6.385853 5.088225 8.156038 6.907625 3.818713 8.713717 8.891644 2.435846 7.170352 1.393044 2.787676 0.000000 2.734275 6.807807 6.702636 6.357297 7.452088 6.153322 6.832857 4.632907 6.126436 4.632271 8.334387 6.778545 3.822798 9.212321 9.040554 2.435217 7.349887 2.786394 1.394709 2.425549 0.000000 9.246893 4.765983 2.098708 1.322060 1.360395 4.483431 5.892385 4.692127 6.191815 5.440151 6.525242 3.507029 3.875643 6.745798 7.978688 5.046628 2.102261 6.034361 5.547290 7.237291 6.834129 0.000000 1.770751 6.975167 7.344856 7.183921 7.979002 6.558741 7.218959 5.046623 6.694807 5.289844 8.758307 7.406773 4.303334 9.498810 9.430982 2.792350 7.827074 2.396121 2.396968 1.391271 1.389779 7.567065 0.000000 8.587813 2.497730 4.627008 5.635397 6.472308 2.112174 1.097213 2.641652 2.165512 2.936222 2.138168 3.426420 4.122384 2.772145 2.740612 4.949104 5.263551 5.234340 5.871470 6.326865 6.868355 6.595276 7.049453 0.000000 6.440090 2.532618 4.105127 4.784815 5.594912 2.099552 2.598579 1.097175 2.828528 2.149070 4.104947 3.487003 2.136958 4.699904 4.952177 2.645975 4.697135 2.897730 3.718533 4.064106 4.690553 5.578815 4.811891 2.362393 0.000000 8.252901 4.428822 5.473649 6.053519 7.558107 3.343251 2.190215 3.189403 1.090953 2.204905 3.049807 4.185630 4.610924 4.411458 2.953114 5.133249 6.511426 5.729211 5.514589 6.574118 6.385369 7.252595 6.853044 2.368315 3.253870 0.000000 8.984557 4.334178 4.462518 4.908797 6.641939 3.000218 2.183775 3.226671 1.094253 2.190266 2.671456 3.152147 4.456922 4.159184 3.035217 5.326059 5.657326 6.244273 5.622233 7.255556 6.722036 6.193528 7.447388 3.035737 3.808660 1.754211 0.000000 7.109302 4.274952 3.757684 3.744104 5.631306 2.917155 3.191637 2.168567 2.192637 1.094263 4.350564 3.073152 2.715333 5.549097 5.111480 3.367450 4.976303 4.546713 3.423863 5.505530 4.612102 4.941491 5.512349 3.860147 3.039652 2.957335 2.327102 0.000000 6.092498 4.490435 4.983923 5.189041 6.757966 3.367188 3.285975 2.185293 2.214690 1.091413 4.678923 4.199803 3.000513 5.850485 5.130615 3.049129 6.014842 3.828737 3.173564 4.561121 4.020318 6.260850 4.623831 3.463578 2.396639 2.382988 2.912572 1.755454 0.000000 10.761239 3.707527 4.117174 5.028626 6.164052 2.941423 2.156415 4.158121 2.816922 3.992405 1.097603 2.728373 5.382356 2.151609 2.137367 6.628064 4.970202 7.391641 7.296174 8.614814 8.532592 6.121702 9.108881 3.041648 4.650324 3.460543 2.484058 4.221185 4.930249 0.000000 9.124652 3.380134 2.055190 2.493341 4.212334 2.184945 2.780063 2.844526 2.817600 2.808143 3.261009 1.088562 3.427066 4.126328 4.498223 4.766925 3.342088 5.853408 5.254789 7.099224 6.610072 3.751115 7.404334 3.799904 3.836258 3.899529 2.548257 2.456626 3.879768 2.730880 0.000000 10.189473 2.674297 2.062698 3.166332 3.968292 2.158071 2.746794 3.530122 3.607720 3.986590 2.660682 1.088495 4.228827 2.878192 4.149035 5.697502 2.788114 6.524820 6.494957 7.872924 7.848880 4.061961 8.437332 3.630797 4.252288 4.596304 3.506809 3.998354 5.065134 2.218287 1.763615 0.000000 6.529414 3.783679 2.694781 2.453276 3.785670 3.008792 4.232395 2.166990 4.050880 2.778645 5.464983 3.026516 1.089915 6.150105 6.641522 2.137093 3.502483 3.393116 2.639087 4.557771 4.023409 3.170790 4.787099 4.729233 3.042844 4.923987 4.404220 2.457310 3.311224 5.394503 3.020010 4.100850 0.000000 6.524316 2.886830 2.909028 3.264269 3.536146 2.820245 4.232390 2.174509 4.575404 3.518190 5.491192 3.329735 1.095995 5.796351 6.746526 2.134584 3.108540 2.708565 3.331390 4.066360 4.510532 3.564339 4.782425 4.409438 2.545846 5.363656 5.197836 3.698859 3.995208 5.683961 3.843837 4.236841 1.756821 0.000000 8.155309 0.964690 2.909883 4.007989 3.842893 1.975198 3.241214 2.503896 4.288852 3.957419 4.167924 2.831098 2.780763 4.006185 5.490150 3.937852 2.803784 4.143562 5.221085 5.505027 6.364616 4.390798 6.463236 3.239211 2.536839 5.032976 4.963282 4.458507 4.650885 4.578893 3.771050 3.263297 3.434668 2.185295 0.000000 12.204240 4.105396 5.441416 6.648275 7.047131 4.209094 3.510496 5.636689 4.758914 5.926914 2.173135 4.323293 6.852360 1.094882 2.713053 8.107919 5.754805 8.551173 9.051448 9.803543 10.247597 7.452318 10.569496 3.759174 5.776779 5.144697 4.779390 6.398159 6.780552 2.496249 4.817199 3.493400 7.106208 6.827226 5.030150 0.000000 11.027460 2.532688 3.936781 5.240905 5.402556 2.910683 2.859193 4.426637 4.307683 5.080853 2.199093 3.031511 5.429820 1.091074 3.480581 6.759919 4.090314 7.195956 7.802529 8.516674 9.040760 5.918472 9.338410 3.175164 4.632884 4.953569 4.509091 5.522392 6.006226 2.516838 3.822170 2.288397 5.707507 5.245244 3.389434 1.767743 0.000000 10.944559 3.092624 5.310072 6.588474 6.867014 3.500893 2.820311 4.737355 4.268936 5.262459 2.177463 4.220205 5.996001 1.095542 2.784537 7.086180 5.542508 7.295627 8.153577 8.486858 9.242270 7.351183 9.372601 2.579041 4.581599 4.539710 4.693636 5.973393 5.971699 3.068772 4.879132 3.731170 6.498899 5.916317 3.990350 1.769492 1.762144 0.000000 10.683724 5.136601 6.168733 6.949904 8.308177 4.289783 2.804551 4.935411 2.698865 4.246788 2.198302 4.706452 6.409176 3.478026 1.092717 7.264673 7.117945 7.874656 7.762334 8.853907 8.752811 8.151621 9.240585 3.149222 5.089219 2.451051 2.507470 4.738316 4.746268 2.477875 4.483496 4.543735 6.600672 6.953606 6.006513 3.707909 4.350806 3.812806 0.000000 10.700398 4.633567 6.458248 7.473285 8.430180 4.255030 2.768560 5.006048 3.357989 4.770427 2.180642 5.055855 6.528964 2.799728 1.096276 7.351820 7.148409 7.674336 8.100909 8.657551 9.041231 8.535413 9.279081 2.531310 4.834323 3.043077 3.670209 5.531758 5.212766 3.059426 5.201386 4.819714 6.969865 6.874885 5.528229 3.111681 3.817877 2.629257 1.769831 0.000000 12.018921 5.293573 6.517223 7.494985 8.501672 4.827654 3.481813 5.866491 4.039623 5.546516 2.177472 5.110667 7.312353 2.704671 1.094544 8.345326 7.235794 8.870228 9.030643 9.957051 10.101581 8.572146 10.511155 3.730292 5.977753 3.999580 3.878590 6.042593 6.189711 2.498057 5.146643 4.585658 7.534629 7.635882 6.249420 2.447709 3.712988 3.073468 1.764783 1.768625 0.000000 10.000105 2.684648 2.131249 3.233249 2.154884 3.310786 4.617692 4.272466 5.668199 5.461066 4.949841 2.858456 4.183058 4.509668 6.474017 5.573600 1.077998 6.082116 6.647752 7.457410 7.931501 3.159005 8.264710 5.039404 4.757489 6.625212 5.928267 5.539789 6.383686 4.898155 3.848266 2.836049 4.231116 3.484589 2.476714 5.209142 3.489891 4.916157 7.042948 6.832170 6.948209 0.000000 4.875757 4.163526 5.378863 5.778688 5.935860 4.341496 5.244298 3.265334 5.470293 4.398260 6.681619 5.443117 2.730141 6.971646 7.599331 2.154030 5.496510 1.085433 3.388452 2.140818 3.871793 6.058659 3.377006 4.896461 2.710436 5.832450 6.394909 4.972663 4.281874 7.204142 5.908471 6.283978 3.736284 2.553036 3.513146 8.064905 6.666007 6.707651 7.788001 7.369298 8.598133 5.585289 0.000000 4.876298 5.834631 5.039618 4.506192 6.001450 4.913794 5.693687 3.582067 4.918871 3.393122 7.060802 5.147312 2.739341 8.026109 7.905152 2.152564 5.899176 3.388346 1.084791 3.872429 2.142069 5.161794 3.376970 6.052003 4.129696 5.450757 5.264509 2.956703 3.184140 7.029244 4.800245 6.229854 2.416598 3.639651 5.512094 8.988717 7.791632 8.288002 7.584564 8.144998 8.892368 6.639235 4.290767 0.000000 2.873096 6.568782 7.639114 7.803684 8.112171 6.581316 7.252285 5.266497 7.132449 5.944618 8.756267 7.687214 4.686389 9.200530 9.444745 3.417546 7.841164 2.157466 3.870769 1.083107 3.405508 8.060306 2.153998 6.815521 4.668637 7.242853 8.066782 6.462267 5.404332 9.308007 7.968002 8.597864 5.508479 4.780726 5.976648 10.291286 9.018379 8.858049 9.472509 9.103463 10.501440 8.017226 2.471806 4.955508 0.000000 2.872613 7.737900 7.404484 6.914204 8.162648 6.971592 7.581826 5.467366 6.715038 5.240703 9.047145 7.479842 4.691805 10.022792 9.689827 3.416436 8.130343 3.869451 2.158267 3.405750 1.083061 7.410966 2.152684 7.686617 5.612371 6.934761 7.199198 5.072086 4.578502 9.171089 7.182582 8.557768 4.713293 5.441060 7.334242 11.029603 9.879844 10.107647 9.302183 9.739733 10.741087 8.786400 4.954839 2.472541 4.298095 0.000000 9.384898 5.801112 3.139273 2.102573 2.154497 5.466528 6.857168 5.506764 7.016470 6.149741 7.523787 4.493366 4.521284 7.804636 8.946922 5.487601 3.145086 6.507566 5.785464 7.595641 6.982461 1.079463 7.786895 7.570697 6.403517 8.064003 6.971509 5.535755 6.887846 7.073267 4.589147 5.072372 3.709560 4.271644 5.373833 8.496414 6.988506 8.421674 9.052228 9.525072 9.546634 4.173325 6.644940 5.320739 8.443204 7.447122 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426452 0.1252932 0.1020036 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= 1.25D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.69D-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= 1230 1227 1227 1228 1230 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40740028576 -1400.46563510301 -0.058234817250 -1400.46559484223 0.000040260780 -1400.46591376145 -0.000318919216 -1400.46594341338 -0.000029651933 -1400.46594727638 -0.000003863001 -1400.46594758329 -0.000000306906 -1400.46594761114 -0.000000027857 -1400.46594761504 -0.000000003895 -1400.46594761552 -0.000000000477 -1400.46594761547 0.000000000041 -1400.46594761565 -0.000000000176 -1400.46594762 12 1.394806542414e+03 -7.461440333697e+03 2.574465929137e+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. PT48556.300S Tue Aug 31 17:37:30 2021 GINC-BELVIS16 PAULAPLA 31-Aug-2021 0 Single Point ipconazole_RRSCONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4659476 RMSD=3.551e-09 Dipole=-1.6037777,0.5464638,0.099927 Quadrupole=0.1453563,-10.4120674,10.2667112,-4.6971707,1.8032656,-2.9824492 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3021487395 3.6125471892 0.2978308885 0 -1.6864563193 -1.3108090285 1.7278405353 0 -1.1818375792 -2.6859831859 -0.8404939358 0 -0.4581042303 -2.7821684262 -1.9878276562 0 0.0654018958 -4.4722948284 -0.5880178098 0 -1.8151414749 -0.6091352059 0.4807957534 0 -2.9445984933 0.4588509219 0.5946733063 0 -0.5840850179 0.2939741486 0.2117706669 0 -2.6038551649 1.4719852614 -0.5289235832 0 -1.0896229292 1.3134542264 -0.8215296405 0 -4.4161474345 -0.0023277853 0.5927317914 0 -2.1613144989 -1.6182795387 -0.6370410142 0 0.7494490521 -0.3834047122 -0.147946511 0 -4.7327551847 -1.0032675193 1.712774805 0 -5.3503897928 1.2125952854 0.7124096817 0 1.9064217223 0.5839340675 -0.0462997573 0 -0.8614906239 -3.706470848 -0.0249644855 0 2.4615252646 0.9035038705 1.1984578209 0 2.4223000875 1.2156132856 -1.1822345347 0 3.4996045822 1.8250479387 1.3155928946 0 3.459956333 2.1428331604 -1.0887216504 0 0.275299544 -3.8635443874 -1.7863668593 0 3.9846897978 2.4369698193 0.1641242569 0 -2.7599145733 0.9385274856 1.5640429589 0 -0.434727864 0.8175216155 1.1643371778 0 -2.8571565087 2.4883933264 -0.2240777019 0 -3.1946101567 1.2538832394 -1.4238140562 0 -0.9269058961 0.9292468229 -1.8331216674 0 -0.5444070965 2.2561685117 -0.7493355192 0 -4.6273503655 -0.4814396888 -0.3719327891 0 -2.2695322151 -1.1142929783 -1.5958186707 0 -3.1082966088 -2.0978220712 -0.3960339972 0 0.7006376128 -0.7844298358 -1.1602268055 0 0.9356129284 -1.2299138195 0.5228512577 0 -0.7740173539 -1.6065705602 1.8308297738 0 -5.7915341137 -1.2808626232 1.6864305763 0 -4.143502028 -1.9184009408 1.6369246108 0 -4.527166538 -0.5618504574 2.6941491496 0 -5.2362436948 1.9075332027 -0.1230915089 0 -5.1516928287 1.7639530622 1.6388788073 0 -6.3965696202 0.891609788 0.7348143307 0 -1.3226659452 -3.8509174618 0.9386395405 0 2.0804643729 0.4243105787 2.0947452031 0 2.011298235 0.9832737367 -2.1588953432 0 3.9240591724 2.0599039319 2.283995044 0 3.8512267134 2.6248402786 -1.9761887235 0 0.9760568377 -4.2229522339 -2.5246111777