Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization ipconazole_RSR CONF59 octanol EM64L-G16RevC.01 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616987/Gau-26603.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616987/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF59/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RSR CONF59 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 1.7347 1.4091 0.9628 1.3351 1.447 1.3352 1.3095 1.3126 1.3465 1.5711 1.5473 1.5378 1.5421 1.5417 1.0922 1.5249 1.5312 1.0977 1.5194 1.0911 1.0929 1.0917 1.0943 1.5277 1.5265 1.0985 1.0895 1.0894 1.5029 1.0907 1.094 1.0887 1.0918 1.0919 1.0926 1.0917 1.0916 1.3923 1.3934 1.0788 1.3875 1.0821 1.3864 1.0839 1.3851 1.0819 1.386 1.0817 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 110.2315 122.2446 109.6335 128.0451 102.8095 102.5181 114.1022 107.504 109.1023 104.9309 110.992 110.0482 105.4909 115.9853 107.3757 113.969 108.4136 105.2734 104.0352 116.8058 107.3415 112.6589 107.3869 108.1342 105.2911 113.2045 109.7584 113.1233 109.2462 106.2022 103.1396 112.2089 110.105 113.1485 111.0764 107.1931 115.1581 109.5885 108.4807 109.7422 108.0175 105.382 112.7627 107.1929 107.7738 110.3958 110.9074 107.5909 114.9171 109.807 106.932 110.0009 108.66 106.1066 113.167 111.6005 110.0972 107.6687 107.3033 106.7018 111.7228 111.0879 111.2473 107.2706 107.7461 107.5598 121.5732 120.3964 118.0194 110.2246 123.0225 126.7419 121.3788 119.7379 118.8825 121.5131 119.8061 118.6803 119.1776 120.1687 120.6537 119.0517 120.2717 120.676 114.8124 121.7922 123.3912 119.5915 119.5487 120.8587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45.3947 161.3107 -79.3734 -177.2055 -0.1537 88.5582 -149.7434 -34.187 -87.915 33.7834 149.3397 0.384 179.2487 177.2174 -3.9178 -0.123 -179.408 -0.4233 -179.2354 0.3446 179.6167 112.6548 -14.506 -131.8662 -4.7519 -131.9128 110.7271 -123.5894 109.2497 -8.1104 -93.718 31.117 152.6572 28.1019 152.9369 -85.5229 147.5727 -87.5923 33.9479 59.6012 -60.2672 -179.4236 -66.9663 173.1653 54.0089 177.3252 57.4568 -61.6996 -20.4949 -144.5619 96.9767 107.8784 -16.1887 -134.65 -135.2591 100.6739 -17.7875 76.5382 -159.1808 -44.6116 -46.272 78.0089 -167.4218 -164.9406 -40.6597 73.9096 -41.15 -163.2459 77.45 -168.6012 69.303 -50.0012 72.4422 -49.6536 -168.9578 64.2471 -60.3753 -175.0758 -175.3967 59.981 -54.7196 -56.8766 178.5011 63.8005 38.2791 159.7412 -79.6419 162.3975 -76.1404 44.4765 -79.5388 41.9233 162.5401 -54.8481 66.7865 -174.9187 -179.0484 -57.4138 60.881 66.5532 -171.8122 -53.5174 -61.1708 179.0832 59.2894 66.2109 -53.5351 -173.3289 -177.7131 62.5409 -57.2529 -104.5933 74.1756 19.9271 -161.304 135.6826 -45.5485 178.666 -1.0182 -0.1311 -179.8153 -178.6097 1.6509 0.2021 -179.5372 -0.0945 179.8729 179.5924 -0.4402 -0.0456 -179.7667 179.6966 -0.0245 179.8829 0.2577 -0.0843 -179.7095 -179.8143 -0.1889 -0.0943 179.531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2166.5476069521 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= 1.11D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.86D-07 NBFU= 657 Berny optimization. local minimum Step number 12 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00324 0.00412 0.00440 0.00506 0.00560 0.00715 0.00869 0.00908 0.01223 0.01588 0.01779 0.02160 0.02219 0.02232 0.02247 0.02261 0.02269 0.02272 0.02275 0.02280 0.02463 0.02637 0.02647 0.03398 0.03497 0.03883 0.04029 0.04118 0.04234 0.04289 0.04434 0.04643 0.05063 0.05070 0.05264 0.05336 0.05377 0.05449 0.05498 0.05508 0.05575 0.05618 0.05834 0.06006 0.06180 0.06730 0.06897 0.07166 0.07224 0.08319 0.09592 0.09657 0.10141 0.12091 0.12939 0.13250 0.14606 0.15390 0.15954 0.15997 0.15999 0.15999 0.16000 0.16001 0.16002 0.16009 0.16022 0.16034 0.16195 0.16370 0.17104 0.17465 0.18285 0.19479 0.20822 0.21516 0.22011 0.23127 0.23528 0.23654 0.24501 0.24967 0.25088 0.25340 0.25499 0.26379 0.27591 0.28361 0.28549 0.28964 0.29278 0.29485 0.29815 0.29965 0.30858 0.32021 0.33330 0.33907 0.33996 0.34348 0.34370 0.34455 0.34537 0.34564 0.34608 0.34621 0.34625 0.34634 0.34716 0.34768 0.34869 0.34913 0.35260 0.35335 0.35562 0.35756 0.35782 0.35848 0.36141 0.36164 0.39241 0.41712 0.43093 0.43327 0.47023 0.47466 0.48018 0.49145 0.49899 0.52838 0.55034 0.55344 0.60206 0.62950 -8.22809046e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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0.00020 0.00018 0.00018 0.00018 0.00007 0.00007 0.00006 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 -0.00006 -0.00011 -0.00012 -0.00017 -0.00006 -0.00011 -0.00008 -0.00009 -0.00003 -0.00004 0.00007 0.00008 0.00003 0.00003 0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 3.34569 2.71366 1.82287 2.56995 2.75943 2.54286 2.49889 2.50806 2.57181 2.98445 2.93936 2.91937 2.93674 2.93085 2.06159 2.89822 2.91058 2.07298 2.89038 2.06228 2.06839 2.06627 2.07057 2.90584 2.90216 2.07521 2.05570 2.05884 2.85493 2.06246 2.07042 2.06088 2.06761 2.06886 2.07010 2.06882 2.06759 2.64231 2.64643 2.03866 2.63563 2.04879 2.63182 2.05078 2.62633 2.04678 2.62967 2.04669 2.03996 1.91322 2.13728 1.90955 2.23424 1.79544 1.79519 1.98496 1.86686 1.89507 1.83088 1.95075 1.93301 1.84148 2.02331 1.85764 2.00042 1.89336 1.84016 1.80731 2.04003 1.86293 1.97176 1.88126 1.89193 1.83696 1.96828 1.91299 1.97302 1.90833 1.86405 1.80316 1.95784 1.91100 1.97869 1.93165 1.88097 2.00676 1.91623 1.87549 1.91648 1.88548 1.85682 1.97010 1.86149 1.88122 1.91912 1.93007 1.89930 2.00474 1.90480 1.86563 1.91671 1.90048 1.86598 1.96237 1.94142 1.91889 1.88328 1.88490 1.86964 1.93714 1.93494 1.94296 1.87764 1.88411 1.88457 2.11751 2.10305 2.06207 1.92476 2.14091 2.21748 2.11891 2.08648 2.07765 2.11972 2.08865 2.07479 2.07388 2.10532 2.10397 2.07311 2.10684 2.10323 1.99984 2.12700 2.15633 2.08294 2.08171 2.11853 0.90775 2.92058 -1.27585 -3.08030 -0.00338 1.51240 -2.66140 -0.62425 -1.55175 0.55764 2.59479 0.00282 3.13563 3.07514 -0.07523 0.00294 -3.13257 -0.00094 -3.13328 -0.00133 3.13406 1.90623 -0.32766 -2.36737 -0.12773 -2.36162 1.88186 -2.22340 1.82590 -0.21381 -1.58685 0.59331 2.71333 0.52676 2.70692 -1.45625 2.63420 -1.46883 0.65119 1.04493 -1.03131 -3.12921 -1.15866 3.04829 0.95039 3.08982 1.01358 -1.08432 -0.32096 -2.47954 1.72952 1.92657 -0.23201 -2.30614 -2.30582 1.81879 -0.25534 1.33915 -2.77291 -0.76038 -0.81375 1.35738 -2.91328 -2.89459 -0.72347 1.28906 -0.73335 -2.87060 1.32520 -2.95694 1.18900 -0.89839 1.23640 -0.90086 -2.98824 1.13903 -1.02176 -3.03395 -3.04944 1.07296 -0.93923 -0.96573 -3.12652 1.14448 0.65500 2.77828 -1.38906 2.81056 -1.34935 0.76650 -1.39863 0.72465 2.84049 -0.92928 1.18518 -3.02995 -3.10027 -0.98581 1.08225 1.16475 -3.00398 -0.93592 -1.07637 3.12112 1.02283 1.14622 -0.93948 -3.03777 -3.10072 1.09676 -1.00153 -1.91025 1.19475 0.24420 -2.93398 2.28194 -0.89625 3.09256 -0.03080 -0.01327 -3.13664 -3.09128 0.04142 0.01486 -3.13563 0.00033 -3.13633 3.12378 -0.01287 -0.00343 3.13793 -3.13620 0.00516 -3.13260 0.01169 0.00406 -3.13484 3.13412 -0.01017 -0.00724 3.13166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001711 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.521953e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7704 1.436 0.9646 1.36 1.4602 1.3456 1.3224 1.3272 1.361 1.5793 1.5555 1.5449 1.554 1.5509 1.0909 1.5337 1.5402 1.097 1.5295 1.0913 1.0946 1.0934 1.0957 1.5377 1.5358 1.0982 1.0878 1.0895 1.5108 1.0914 1.0956 1.0906 1.0941 1.0948 1.0955 1.0948 1.0941 1.3982 1.4004 1.0788 1.3947 1.0842 1.3927 1.0852 1.3898 1.0831 1.3916 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 21 109.6189 122.4587 109.4091 128.0114 102.8713 102.857 113.7306 106.9638 108.5772 104.9022 111.7717 110.7517 105.5086 115.9275 106.4364 114.615 108.4818 105.4331 103.5517 116.885 106.7384 112.9739 107.7874 108.3998 105.2499 112.7745 109.6066 113.0471 109.3389 106.8006 103.3131 112.1756 109.4929 113.3705 110.6764 107.7703 114.9801 109.7917 107.4572 109.8065 108.0298 106.387 112.8798 106.6533 107.7885 109.9552 110.5876 108.8192 114.8661 109.1377 106.8928 109.8194 108.8866 106.9115 112.4367 111.2363 109.9444 107.9033 107.996 107.122 110.9915 110.8643 111.3236 107.5803 107.9511 107.9776 121.3249 120.4955 118.1477 110.28 122.6658 127.052 121.4049 119.5472 119.0398 121.4509 119.671 118.8762 118.8258 120.6245 120.549 118.7816 120.7122 120.5062 114.5822 121.868 123.5486 119.3448 119.2738 121.3811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51.9996 167.3276 -73.1132 -176.4734 -0.1748 86.6442 -152.5001 -35.7831 -88.9237 31.9321 148.6491 0.1528 179.6518 176.1885 -4.3125 0.1451 -179.4842 -0.0593 -179.5308 -0.0579 179.5643 109.2296 -18.7614 -135.6287 -7.3088 -135.2998 107.8329 -127.3817 104.6272 -12.2401 -90.9275 33.9865 155.4551 30.1746 155.0886 -83.4428 150.9237 -84.1623 37.3063 59.8556 -59.1007 -179.2985 -66.4011 174.6425 54.4448 177.0175 58.0612 -62.1366 -18.3985 -142.078 99.0843 110.3748 -13.3047 -132.1424 -132.1242 104.1963 -14.6414 76.723 -158.8795 -43.5718 -46.6278 77.7697 -166.9226 -165.851 -41.4535 73.8542 -42.0162 -164.4713 75.9314 -169.4185 68.1264 -51.4708 70.842 -51.6131 -171.2104 65.2726 -58.5342 -173.823 -174.7084 61.4849 -53.8039 -55.3216 -179.1283 65.5829 37.5338 159.1879 -79.5837 161.0399 -77.3061 43.9224 -80.1302 41.5238 162.7522 -53.2545 67.8954 -173.6136 -177.6443 -56.4943 61.9967 66.7246 -172.1254 -53.6345 -61.675 178.8227 58.6 65.6717 -53.8306 -174.0533 -177.6608 62.8369 -57.3859 -109.4456 68.4605 13.9986 -168.0953 130.7489 -51.3449 177.1951 -1.7598 -0.7587 -179.7136 -177.1218 2.3687 0.8496 -179.6599 0.0184 -179.6984 178.9784 -0.7384 -0.1964 179.7906 -179.6909 0.2961 -179.4861 0.6686 0.2309 -179.6143 179.5735 -0.5811 -0.4135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0608807777 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 6.844064 0.000000 6.511491 2.881463 0.000000 7.659971 3.851883 1.335122 0.000000 7.319654 4.219671 2.172027 2.237790 0.000000 6.895502 1.409134 2.486073 3.285072 4.372784 0.000000 8.388496 2.502418 3.078719 3.249029 4.770217 1.571083 0.000000 6.793092 2.385701 3.830805 4.652246 5.825552 1.547349 2.472915 0.000000 9.016702 3.446858 4.464990 4.654499 6.289884 2.478000 1.542085 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1.089495 3.833827 5.212378 4.802336 3.764507 3.309417 4.384810 3.790059 4.940599 4.413592 3.831065 4.933772 2.357430 2.410005 4.658158 3.551669 4.592827 4.658992 3.960620 1.770600 0.000000 6.537196 2.486633 4.903002 6.010941 6.488281 2.874318 4.068928 2.159996 4.086894 2.810690 4.840175 3.837202 1.091414 4.657801 6.288882 2.142826 5.274812 2.627033 3.413348 4.017998 4.575205 6.807602 4.794751 4.902865 3.054439 4.774693 4.753189 3.292144 2.544074 5.009307 3.583245 4.499513 0.000000 6.532485 3.801645 5.647533 6.665938 7.545636 3.532604 4.562249 2.133847 4.133785 2.717019 5.704030 4.299084 1.095625 5.702659 6.969775 2.134100 6.293495 3.292109 2.757587 4.484376 4.103056 7.673271 4.788424 5.216348 2.478217 4.915994 4.445822 2.628448 2.944867 6.065166 4.030629 4.575052 1.757062 0.000000 7.420614 0.964619 2.667756 3.480343 3.591894 1.980591 2.652629 3.252291 3.842256 3.807953 2.521341 2.696046 3.751437 2.847466 3.978572 4.199108 2.769725 4.085768 5.277219 5.070801 6.079562 3.890735 5.970656 3.319893 4.064539 4.362376 4.674788 4.875676 3.590478 2.018172 3.084666 3.670561 3.408075 4.764581 0.000000 9.389953 2.472239 4.722293 5.163490 5.674541 3.093417 2.846624 3.728230 3.258024 3.267081 2.198622 4.465463 4.343484 1.090576 3.483761 5.423499 5.067815 5.627278 6.568202 6.869982 7.665482 5.676877 7.776553 3.860363 4.697963 3.189140 4.340701 4.225305 2.568354 2.556610 5.015573 5.165845 3.778494 5.008100 2.379573 0.000000 10.688860 3.864474 5.578715 5.668216 6.647521 3.909846 2.939436 4.365155 2.830741 3.391560 2.186423 5.285046 5.324683 1.094134 2.743167 6.565890 6.193019 7.032890 7.527814 8.294815 8.720468 6.305647 9.042349 3.797791 5.125436 2.192017 3.803263 4.153024 2.902655 3.067720 6.047226 5.694808 4.978481 5.781824 3.792280 1.766385 0.000000 10.734114 3.825484 5.295019 5.329178 5.783773 4.285139 3.534998 5.193750 4.108011 4.642921 2.170619 5.430845 6.018429 1.094801 2.768178 7.022744 5.572663 7.164334 8.099561 8.309010 9.133601 5.603431 9.207491 4.278412 6.027333 3.725359 5.083748 5.574953 4.094927 2.437681 6.160108 6.042034 5.521884 6.701629 3.346610 1.767964 1.760975 0.000000 11.132250 4.921279 5.230841 4.723868 6.278473 4.341653 2.788940 5.076170 2.963886 4.361211 2.182636 5.192487 6.467243 2.814000 1.095453 7.475558 6.124982 8.072841 8.100236 9.144353 9.166383 5.438077 9.627012 2.849110 5.384749 2.434734 3.327576 5.058982 4.520796 3.052516 6.219879 5.204911 6.500010 6.975714 4.693415 3.803488 2.598054 3.203128 0.000000 11.344019 4.965090 5.098523 4.497490 5.519870 4.784944 3.488242 5.885167 4.226280 5.418135 2.180530 5.494626 7.125422 2.716433 1.094778 7.990000 5.658616 8.300781 8.764810 9.292081 9.710664 4.785092 9.934329 3.585570 6.352994 3.836526 4.788303 6.298089 5.356938 2.483910 6.483016 5.747263 6.977344 7.818713 4.415379 3.748168 2.999363 2.517896 1.767207 0.000000 10.395482 4.737965 4.102913 3.273362 4.881252 4.113587 2.768420 5.233171 3.673351 5.029293 2.185796 4.465325 6.630932 3.477126 1.094127 7.324234 4.957840 7.764748 7.858789 8.635958 8.719085 3.863476 9.061910 2.341398 5.425097 3.639500 3.907796 5.870537 5.316906 2.454440 5.535739 4.452802 6.746663 7.327387 4.320346 4.345183 3.781488 3.744483 1.770858 1.770610 0.000000 5.620539 3.118873 2.131107 3.234721 2.156570 3.584755 4.644637 4.760268 5.991400 5.925223 4.835084 2.838540 4.913521 5.576781 5.972740 4.406345 1.078813 3.755970 5.105325 3.925366 5.241712 3.159943 4.688355 4.747320 5.143741 6.755973 6.493398 6.872960 5.996126 4.006379 2.587973 3.760000 4.869601 5.994866 2.820674 5.195334 6.541795 5.927163 6.840931 6.404044 5.842790 0.000000 4.876496 3.000081 4.600465 5.931839 5.664567 3.769044 5.280265 3.763954 5.867684 4.903091 5.869867 3.943956 2.740640 5.925132 7.366894 2.150735 4.421768 1.084172 3.386748 2.142119 3.871232 6.400792 3.376768 5.892199 4.401272 6.656259 6.479940 5.518458 4.727334 5.578135 3.208037 4.824974 2.384780 3.574488 3.601172 5.033189 6.583287 6.559140 7.874952 7.947657 7.635594 3.606722 0.000000 4.874363 4.895508 5.356964 6.338753 7.353750 4.176875 5.321648 3.145305 5.216977 4.333164 6.735055 3.980308 2.728396 7.279670 7.826402 2.154893 6.102395 3.388195 1.085224 3.871237 2.139407 7.406971 3.376393 5.479242 2.559889 6.242659 5.074856 4.278951 5.014163 6.909708 3.440261 3.830793 3.765551 2.644489 5.742030 6.774907 7.502997 8.283906 7.932841 8.800744 7.814644 5.869494 4.289593 0.000000 2.873555 4.997288 5.370426 6.695729 6.030524 5.506402 7.062303 5.624164 7.828260 7.004756 7.726864 4.988635 4.693128 8.067142 9.118324 3.416650 4.904595 2.158106 3.869165 1.083110 3.405820 6.961269 2.152880 7.390260 5.901840 8.736967 8.248888 7.560466 7.035014 7.236573 3.965594 5.702729 4.700867 5.401149 5.394599 7.280191 8.817910 8.637868 9.739294 9.709973 9.153965 3.933833 2.472820 4.954334 0.000000 2.872869 6.316844 6.023781 7.050044 7.633856 5.787245 7.086081 5.224777 7.345948 6.613180 8.397025 5.009424 4.684043 9.104539 9.486099 3.418059 6.455842 3.870189 2.157168 3.405204 1.083066 7.888915 2.153987 7.056389 4.683556 8.419438 7.188902 6.704230 7.227624 8.300926 4.148777 4.879623 5.530975 4.834637 7.004412 8.574555 9.519905 10.007154 9.778459 10.413125 9.295311 6.073073 4.954285 2.469999 4.298166 0.000000 8.986008 5.462556 3.138171 2.102682 2.154378 5.219415 4.991687 6.698934 6.472263 7.338051 4.658529 4.495502 7.681414 5.956879 4.645476 7.631803 3.144403 7.523351 8.040070 7.817384 8.318894 1.079502 8.197569 4.423396 6.806135 6.917738 6.695586 8.312148 7.621047 3.838006 5.166977 4.694363 7.810356 8.659636 4.788679 6.348980 6.789564 6.002363 5.621429 4.814668 3.919231 4.174269 7.465575 8.382385 7.997627 8.851659 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3792857 0.1515526 0.1206394 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= 677 677 677 677 677 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 2152.6891124389 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 -0.0604186199 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 2154.5241769550 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 -0.0606870722 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 2156.6710259994 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 -0.0610853463 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 2154.7647341042 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 -0.0607608198 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 2155.2680865173 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 -0.0607610808 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 2155.1066587686 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 -0.0607821993 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 2154.0667517954 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 -0.0607405578 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 2154.0749440516 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 -0.0607278709 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 2153.9351342239 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 -0.0607246159 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 2154.0921905420 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 -0.0607338199 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 2154.1498288254 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 -0.0607379925 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.10D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75442700308 -1400.01664339799 -0.262216394909 -1400.37011526048 -0.353471862496 -1400.38831369987 -0.018198439388 -1400.39942629024 -0.011112590365 -1400.39990593900 -0.000479648768 -1400.39996275078 -0.000056811774 -1400.39996613459 -0.000003383811 -1400.39996640749 -0.000000272903 -1400.39996645375 -0.000000046257 -1400.39996645613 -0.000000002377 -1400.39996645644 -0.000000000315 -1400.39996645666 -0.000000000224 -1400.39996645682 -0.000000000151 -1400.39996645669 0.000000000128 -1400.39996645661 0.000000000075 -1400.39996646 16 1.395723920565e+03 -7.611766962783e+03 2.649162804053e+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. 7.61343977e-01 -1.83917928e+00 -3.87172621e-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 0.014851075 -0.004130803 -0.000344473 0.001295314 0.002243798 0.014168849 0.005043091 0.011509798 -0.000770647 -0.011959889 -0.004395850 -0.013967182 0.002840184 -0.010256952 0.011579089 -0.000905043 -0.001650504 -0.011811804 -0.001458905 -0.004060608 -0.002029737 0.001169638 0.003240068 -0.002953423 -0.005186326 0.000797753 -0.003656924 -0.002247932 0.004526783 -0.000147921 0.000399246 -0.002781225 0.002057554 0.005624558 0.004373432 -0.004921906 -0.000194310 0.003836642 0.001376012 -0.001814550 0.003003853 0.003855000 -0.003073640 -0.003425923 -0.001600180 -0.001614120 0.001456683 0.000578904 0.011115403 0.011014018 0.007556944 -0.001829136 0.000530790 0.004079380 -0.001640440 0.001638829 -0.004125997 0.001328069 -0.001702917 0.004805793 0.001605405 0.000630078 -0.004896400 -0.005744040 -0.016670962 -0.000416537 -0.007415177 0.001716140 0.000195802 0.000786811 0.000857394 0.000911472 0.000419122 -0.000737434 0.000534736 -0.000331158 -0.000420282 0.000539387 0.000640939 -0.000315036 -0.001382203 0.000154074 0.001174377 -0.000940351 0.000091471 -0.000539022 0.001339742 0.002191242 0.001122466 -0.000032835 -0.000814598 0.000150076 0.001315239 -0.001239639 -0.000042638 -0.000162616 -0.000545998 -0.001470921 0.001009466 -0.000186052 0.000860142 -0.000981919 -0.000119610 -0.001773759 0.000448177 0.001923108 0.000853931 -0.000211121 -0.000801771 0.000715043 -0.001230031 -0.000919417 -0.001439401 0.001382175 -0.000715873 0.001555641 -0.001042697 -0.001037547 -0.000648034 0.001847998 0.000775137 -0.001246475 -0.001226549 -0.000323477 0.000784400 -0.000470222 -0.001033854 -0.000113953 0.000702180 -0.000900676 0.000288722 -0.000755613 0.001024086 -0.000390322 0.000592670 0.001122191 -0.000132301 -0.000693281 -0.000346987 -0.000535536 -0.000104002 0.016670962 0.004169268 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40347940197 -1400.40348237579 -0.000002973828 -1400.40348240387 -0.000000028080 -1400.40348241087 -0.000000006996 -1400.40348241251 -0.000000001639 -1400.40348241290 -0.000000000388 -1400.40348241277 0.000000000131 -1400.40348241302 -0.000000000252 -1400.40348241290 0.000000000118 -1400.40348241 9 1.395089365240e+03 -7.586495374992e+03 2.636919447858e+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) PT149196.800S Sun Sep 5 19:28:39 2021 6.82548602e-01 -1.82944914e+00 -4.13021842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.4034824 4.285E-9 1.103E-5 -4.5904314,-4.4577342,9.0481656,-0.7416952,0.0826974,-0.283321 C01 [X(C18H24Cl1N3O1)] -1.2451739 1.3823078 -0.7225723 0.000016905 -0.000002071 0.000001663 -0.000001032 -0.000004835 0.000016075 0.000034514 -0.000011147 -0.000000461 -0.000042294 0.000010032 0.000023758 -0.000029121 0.000009804 -0.000002819 0.000003695 0.000006243 -0.000016662 -0.000001022 -0.000004769 0.000006472 -0.000012160 -0.000015860 0.000001244 -0.000001314 -0.000000377 0.000003612 0.000003317 0.000007499 0.000003942 0.000007614 -0.000005115 -0.000010793 0.000004540 0.000007127 -0.000009659 0.000005650 0.000018415 0.000013771 -0.000004832 0.000001115 0.000003028 0.000001403 0.000000544 -0.000007951 0.000000164 -0.000002300 -0.000000648 -0.000022662 -0.000010039 -0.000022113 -0.000002519 -0.000001015 0.000006372 -0.000007427 0.000005559 0.000009052 0.000008921 -0.000004305 0.000011720 0.000014158 0.000001480 0.000000926 0.000060822 -0.000004594 -0.000039990 -0.000032598 0.000014099 0.000000824 0.000003938 -0.000001941 -0.000004306 -0.000000044 0.000005466 0.000002543 0.000000171 0.000001964 0.000002975 -0.000000242 0.000005577 0.000002530 -0.000000641 0.000003245 0.000009317 -0.000002579 -0.000001908 0.000008035 0.000003170 -0.000008289 -0.000003919 0.000000114 0.000001745 -0.000004985 -0.000004406 0.000003013 -0.000001231 -0.000001602 -0.000003339 0.000006003 -0.000003425 -0.000001184 0.000011432 0.000000156 -0.000001184 -0.000000050 -0.000000332 -0.000008997 0.000000214 -0.000001483 -0.000005722 0.000000784 0.000001274 -0.000007712 -0.000002620 -0.000000172 -0.000001171 -0.000004954 0.000003067 -0.000003142 -0.000007270 0.000001984 0.000000085 -0.000007814 0.000003056 -0.000004704 -0.000004701 -0.000001714 -0.000002068 0.000005846 -0.000002155 0.000009280 0.000006935 -0.000001076 -0.000002427 0.000001164 -0.000002025 0.000009964 0.000006643 0.000000246 -0.000002044 -0.000013934 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-DEPAZ12 PAULAPLA Optimization ipconazole_RSR CONF59 octanol EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF59 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF59/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 1.7704 1.436 0.9646 1.36 1.4602 1.3456 1.3224 1.3272 1.361 1.5793 1.5555 1.5449 1.554 1.5509 1.0909 1.5337 1.5402 1.097 1.5295 1.0913 1.0946 1.0934 1.0957 1.5377 1.5358 1.0982 1.0878 1.0895 1.5108 1.0914 1.0956 1.0906 1.0941 1.0948 1.0955 1.0948 1.0941 1.3982 1.4004 1.0788 1.3947 1.0842 1.3927 1.0852 1.3898 1.0831 1.3916 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 21 109.6189 122.4587 109.4091 128.0114 102.8713 102.857 113.7306 106.9638 108.5772 104.9022 111.7717 110.7517 105.5086 115.9275 106.4364 114.615 108.4818 105.4331 103.5517 116.885 106.7384 112.9739 107.7874 108.3998 105.2499 112.7745 109.6066 113.0471 109.3389 106.8006 103.3131 112.1756 109.4929 113.3705 110.6764 107.7703 114.9801 109.7917 107.4572 109.8065 108.0298 106.387 112.8798 106.6533 107.7885 109.9552 110.5876 108.8192 114.8661 109.1377 106.8928 109.8194 108.8866 106.9115 112.4367 111.2363 109.9444 107.9033 107.996 107.122 110.9915 110.8643 111.3236 107.5803 107.9511 107.9776 121.3249 120.4955 118.1477 110.28 122.6658 127.052 121.4049 119.5472 119.0398 121.4509 119.671 118.8762 118.8258 120.6245 120.549 118.7816 120.7122 120.5062 114.5822 121.868 123.5486 119.3448 119.2738 121.3811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 51.9996 167.3276 -73.1132 -176.4734 -0.1748 86.6442 -152.5001 -35.7831 -88.9237 31.9321 148.6491 0.1528 179.6518 176.1885 -4.3125 0.1451 -179.4842 -0.0593 -179.5308 -0.0579 179.5643 109.2296 -18.7614 -135.6287 -7.3088 -135.2998 107.8329 -127.3817 104.6272 -12.2401 -90.9275 33.9865 155.4551 30.1746 155.0886 -83.4428 150.9237 -84.1623 37.3063 59.8556 -59.1007 -179.2985 -66.4011 174.6425 54.4448 177.0175 58.0612 -62.1366 -18.3985 -142.078 99.0843 110.3748 -13.3047 -132.1424 -132.1242 104.1963 -14.6414 76.723 -158.8795 -43.5718 -46.6278 77.7697 -166.9226 -165.851 -41.4535 73.8542 -42.0162 -164.4713 75.9314 -169.4185 68.1264 -51.4708 70.842 -51.6131 -171.2104 65.2726 -58.5342 -173.823 -174.7084 61.4849 -53.8039 -55.3216 -179.1283 65.5829 37.5338 159.1879 -79.5837 161.0399 -77.3061 43.9224 -80.1302 41.5238 162.7522 -53.2545 67.8954 -173.6136 -177.6443 -56.4943 61.9967 66.7246 -172.1254 -53.6345 -61.675 178.8227 58.6 65.6717 -53.8306 -174.0533 -177.6608 62.8369 -57.3859 -109.4456 68.4605 13.9986 -168.0953 130.7489 -51.3449 177.1951 -1.7598 -0.7587 -179.7136 -177.1218 2.3687 0.8496 -179.6599 0.0184 -179.6984 178.9784 -0.7384 -0.1964 179.7906 -179.6909 0.2961 -179.4861 0.6686 0.2309 -179.6143 179.5735 -0.5811 -0.4135 179.4319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00237 0.00323 0.00347 0.00395 0.00447 0.00680 0.00755 0.00898 0.00939 0.01071 0.01503 0.01727 0.01758 0.01981 0.02051 0.02137 0.02248 0.02370 0.02520 0.02629 0.02849 0.02894 0.03602 0.03798 0.03901 0.03957 0.04014 0.04180 0.04255 0.04309 0.04341 0.04397 0.04501 0.04527 0.04574 0.04577 0.04674 0.04817 0.04919 0.04939 0.05232 0.05496 0.05678 0.05773 0.05990 0.06190 0.06904 0.07313 0.07335 0.08048 0.08281 0.08528 0.09346 0.10900 0.11201 0.11497 0.11664 0.11797 0.11840 0.11864 0.12164 0.12379 0.12546 0.12744 0.13752 0.14181 0.14223 0.14621 0.15034 0.15073 0.16370 0.17032 0.17972 0.18041 0.18182 0.18700 0.18961 0.19275 0.19547 0.20408 0.21189 0.22290 0.22886 0.23347 0.23739 0.24850 0.25511 0.25891 0.25924 0.26703 0.27486 0.27853 0.28913 0.29124 0.29271 0.30394 0.31208 0.32114 0.32503 0.32531 0.32616 0.32725 0.32768 0.32859 0.32922 0.33043 0.33454 0.33501 0.33665 0.33744 0.33942 0.33999 0.34073 0.34509 0.34844 0.35331 0.35381 0.35753 0.35922 0.36059 0.36857 0.37253 0.37574 0.38811 0.40609 0.40815 0.41771 0.44657 0.46102 0.46199 0.49719 0.50216 0.52346 0.55639 Angle between quadratic step and forces= 73.64 degrees. 1 2 0.00077607 0.00000035 0.00000023 0.00000001 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 3.34565 2.71363 1.82287 2.56995 2.75940 2.54287 2.49889 2.50807 2.57182 2.98445 2.93940 2.91938 2.93673 2.93087 2.06159 2.89823 2.91055 2.07298 2.89037 2.06228 2.06841 2.06628 2.07057 2.90582 2.90216 2.07521 2.05571 2.05885 2.85493 2.06247 2.07043 2.06089 2.06761 2.06887 2.07011 2.06883 2.06760 2.64230 2.64643 2.03866 2.63563 2.04879 2.63181 2.05078 2.62634 2.04678 2.62968 2.04670 2.03996 1.91321 2.13731 1.90955 2.23422 1.79544 1.79519 1.98497 1.86687 1.89503 1.83089 1.95078 1.93298 1.84147 2.02332 1.85767 2.00041 1.89336 1.84015 1.80732 2.04003 1.86294 1.97177 1.88124 1.89193 1.83696 1.96829 1.91300 1.97304 1.90832 1.86402 1.80315 1.95783 1.91101 1.97869 1.93167 1.88095 2.00678 1.91623 1.87548 1.91648 1.88548 1.85680 1.97012 1.86145 1.88126 1.91908 1.93012 1.89925 2.00479 1.90481 1.86563 1.91671 1.90043 1.86596 1.96239 1.94144 1.91889 1.88327 1.88489 1.86963 1.93717 1.93495 1.94296 1.87763 1.88410 1.88456 2.11752 2.10304 2.06207 1.92475 2.14092 2.21748 2.11892 2.08649 2.07764 2.11972 2.08865 2.07478 2.07390 2.10530 2.10398 2.07313 2.10683 2.10323 1.99984 2.12700 2.15633 2.08296 2.08172 2.11850 0.90756 2.92042 -1.27607 -3.08004 -0.00305 1.51223 -2.66163 -0.62453 -1.55201 0.55732 2.59442 0.00267 3.13552 3.07507 -0.07527 0.00253 -3.13259 -0.00104 -3.13340 -0.00101 3.13399 1.90642 -0.32745 -2.36717 -0.12756 -2.36143 1.88204 -2.22323 1.82609 -0.21363 -1.58698 0.59318 2.71320 0.52665 2.70681 -1.45635 2.63412 -1.46891 0.65112 1.04468 -1.03150 -3.12935 -1.15892 3.04809 0.95024 3.08954 1.01336 -1.08449 -0.32111 -2.47973 1.72935 1.92640 -0.23221 -2.30632 -2.30600 1.81857 -0.25554 1.33907 -2.77297 -0.76047 -0.81381 1.35734 -2.91335 -2.89465 -0.72350 1.28900 -0.73332 -2.87057 1.32525 -2.95691 1.18903 -0.89834 1.23643 -0.90082 -2.98818 1.13922 -1.02161 -3.03378 -3.04924 1.07311 -0.93906 -0.96554 -3.12638 1.14464 0.65509 2.77835 -1.38900 2.81068 -1.34925 0.76659 -1.39854 0.72473 2.84056 -0.92947 1.18500 -3.03013 -3.10048 -0.98601 1.08205 1.16456 -3.00416 -0.93610 -1.07643 3.12104 1.02276 1.14619 -0.93952 -3.03780 -3.10077 1.09671 -1.00157 -1.91019 1.19486 0.24432 -2.93382 2.28200 -0.89614 3.09264 -0.03071 -0.01324 -3.13659 -3.09136 0.04134 0.01483 -3.13566 0.00032 -3.13633 3.12376 -0.01289 -0.00343 3.13794 -3.13620 0.00517 -3.13262 0.01167 0.00403 -3.13486 3.13415 -0.01014 -0.00722 3.13168 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00007 -0.00001 0.00002 0.00003 -0.00005 -0.00002 -0.00001 -0.00004 -0.00003 -0.00007 -0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00006 0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00008 -0.00002 0.00009 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00008 0.00011 0.00001 0.00001 -0.00006 0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00008 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2.75944 2.54283 2.49887 2.50807 2.57179 2.98442 2.93934 2.91935 2.93675 2.93083 2.06160 2.89822 2.91061 2.07298 2.89040 2.06227 2.06840 2.06628 2.07058 2.90586 2.90215 2.07523 2.05570 2.05884 2.85493 2.06247 2.07042 2.06089 2.06761 2.06887 2.07011 2.06883 2.06760 2.64231 2.64643 2.03866 2.63564 2.04879 2.63183 2.05078 2.62634 2.04677 2.62966 2.04669 2.03997 1.91322 2.13723 1.90953 2.23431 1.79544 1.79519 1.98495 1.86685 1.89507 1.83087 1.95070 1.93309 1.84148 2.02333 1.85761 2.00045 1.89335 1.84015 1.80729 2.04006 1.86294 1.97174 1.88126 1.89193 1.83697 1.96830 1.91299 1.97302 1.90833 1.86402 1.80315 1.95784 1.91101 1.97870 1.93165 1.88095 2.00677 1.91622 1.87551 1.91647 1.88548 1.85681 1.97007 1.86153 1.88116 1.91917 1.93008 1.89929 2.00475 1.90480 1.86562 1.91671 1.90048 1.86597 1.96239 1.94144 1.91889 1.88327 1.88489 1.86963 1.93717 1.93494 1.94296 1.87763 1.88411 1.88457 2.11749 2.10305 2.06209 1.92477 2.14093 2.21745 2.11891 2.08648 2.07765 2.11971 2.08865 2.07479 2.07386 2.10532 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-3.03775 -3.10071 1.09676 -1.00151 -1.91041 1.19463 0.24406 -2.93409 2.28178 -0.89636 3.09257 -0.03080 -0.01330 -3.13667 -3.09129 0.04141 0.01489 -3.13559 0.00033 -3.13630 3.12379 -0.01285 -0.00344 3.13793 -3.13621 0.00516 -3.13257 0.01171 0.00407 -3.13483 3.13410 -0.01019 -0.00728 3.13163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004819 0.000776 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.078798e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2154.1498288254 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 -0.0607379925 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.952847 0.000000 6.474632 2.903239 0.000000 7.619603 3.878172 1.359960 0.000000 7.348056 4.245093 2.193232 2.257903 0.000000 6.919539 1.435990 2.504593 3.307509 4.407909 0.000000 8.395540 2.526187 3.108442 3.269476 4.809035 1.579305 0.000000 6.822964 2.405191 3.863870 4.695057 5.872779 1.555465 2.485394 0.000000 9.047279 3.447626 4.526579 4.718337 6.347495 2.494346 1.554050 2.402482 0.000000 8.325922 3.102021 4.883651 5.455819 6.780529 2.426855 2.450492 1.533675 1.529518 0.000000 9.382039 2.870606 3.576217 3.500870 4.619937 2.653599 1.550949 3.774611 2.613110 3.519488 0.000000 5.974142 2.421195 1.460213 2.472503 3.612217 1.544869 2.586644 2.551263 3.674661 3.759984 3.609148 0.000000 6.073511 2.788989 4.653037 5.736295 6.481465 2.637873 3.883920 1.540197 3.815888 2.562874 4.959337 3.377368 0.000000 10.030325 3.106867 4.768246 4.916623 5.659805 3.377552 2.604657 4.158022 3.056643 3.554159 1.537695 4.656033 5.060653 0.000000 10.591880 4.377956 4.447403 3.895634 5.269203 3.944677 2.525274 4.975877 3.257010 4.543228 1.535757 4.654126 6.309820 2.514644 0.000000 4.563921 3.341164 4.497824 5.729965 6.214931 3.240438 4.725670 2.571286 4.969597 3.927167 5.821279 3.298794 1.510763 6.137922 7.174052 0.000000 6.307652 3.213494 1.345631 2.208274 1.327215 3.382681 4.139037 4.744891 5.596613 5.802148 4.268318 2.522498 5.225416 5.240109 5.218714 4.891636 0.000000 4.028680 3.401895 4.509509 5.851381 5.807150 3.772592 5.345248 3.579942 5.871482 4.909461 6.177442 3.670802 2.536523 6.431055 7.609828 1.398246 4.502673 0.000000 4.027065 4.462982 4.949412 6.079752 6.779516 4.001313 5.363714 3.225275 5.513469 4.597258 6.648923 3.687017 2.528033 7.163970 7.857827 1.400433 5.488052 2.400792 0.000000 2.734535 4.530191 4.959050 6.292338 6.001383 4.825020 6.397555 4.760050 7.042561 6.181634 7.233387 4.323789 3.823879 7.627628 8.608427 2.435715 4.766476 1.394716 2.786057 0.000000 2.735022 5.379103 5.364318 6.505376 6.954057 5.005680 6.410906 4.494798 6.741686 5.932241 7.641792 4.335758 3.816991 8.259044 8.828270 2.436411 5.713786 2.787131 1.392695 2.425322 0.000000 8.027334 4.507524 2.097456 1.322355 1.360951 4.297003 4.307167 5.776579 5.827160 6.535067 4.146716 3.506486 6.674485 5.430474 4.464759 6.574246 2.101796 6.443930 7.015863 6.755336 7.306458 0.000000 1.770443 5.386204 5.351316 6.589746 6.571284 5.336651 6.850044 5.112528 7.401729 6.594819 7.883604 4.601910 4.303394 8.444364 9.153370 2.793512 5.363164 2.397071 2.396305 1.389800 1.391569 7.167328 0.000000 8.424393 3.296979 2.851069 2.663638 4.588057 2.158559 1.090944 3.090736 2.163357 3.255216 2.120408 2.505102 4.548950 3.477729 2.547891 5.172915 4.058903 5.816771 5.581200 6.708858 6.501251 3.834990 6.996557 0.000000 6.626039 3.295578 3.995714 4.718907 6.148002 2.146082 2.872950 1.096975 2.686783 2.140891 4.357951 2.574257 2.154568 4.981313 5.351676 2.774497 5.038685 3.963442 2.917417 4.943266 4.141141 5.916653 4.994266 3.121579 0.000000 10.090658 4.100108 5.325038 5.373850 6.951470 3.390933 2.217894 3.377339 1.091311 2.199389 2.667717 4.640602 4.669519 2.767117 3.002454 5.926345 6.325476 6.773746 6.546413 7.994990 7.799100 6.381763 8.429434 2.826119 3.747989 0.000000 9.135236 4.257058 4.819649 4.884691 6.761965 3.060566 2.180525 2.793987 1.094553 2.155521 3.404921 3.893593 4.256240 4.072521 3.741535 5.273469 6.028573 6.314948 5.545271 7.386977 6.731687 6.102283 7.548318 2.282404 2.629834 1.754858 0.000000 8.677933 4.118664 5.818582 6.379912 7.795487 3.406240 3.419843 2.194008 2.204954 1.093428 4.528295 4.588001 2.907951 4.498123 5.404698 4.274981 6.782294 5.418132 4.748156 6.666135 6.126576 7.518168 6.946308 4.084455 2.451123 2.699508 2.435338 0.000000 8.686210 2.930108 5.243641 5.878180 6.923905 2.778284 2.854726 2.161994 2.173353 1.095700 3.490097 4.271560 2.739569 3.070260 4.647039 4.194869 5.969523 4.963577 5.116929 6.318969 6.439555 6.813779 6.933955 3.849791 3.046798 2.463526 3.055002 1.768460 0.000000 8.969649 2.681712 2.954311 2.897205 3.621916 2.751065 2.152505 4.148821 3.516531 4.242230 1.098156 3.374315 5.179385 2.148430 2.125113 5.805581 3.397988 5.934842 6.668536 6.863885 7.511485 3.284385 7.579790 2.510488 4.742014 3.729569 4.254662 5.307510 4.180050 0.000000 4.920681 2.665121 2.055735 3.283869 3.920873 2.171889 3.527382 2.770386 4.457363 4.206698 4.525619 1.087833 3.086924 5.394025 5.680897 2.557521 2.664207 2.763745 2.910233 3.266205 3.390701 4.123174 3.529253 3.566609 2.785830 5.459289 4.685424 4.939996 4.654923 4.226224 0.000000 6.226155 3.370425 2.071538 2.612805 4.225350 2.181130 2.787583 2.813405 3.649061 3.922772 4.024541 1.089495 3.833827 5.212378 4.802336 3.764507 3.309417 4.384810 3.790059 4.940599 4.413592 3.831065 4.933772 2.357430 2.410005 4.658158 3.551669 4.592827 4.658992 3.960620 1.770600 0.000000 6.537196 2.486633 4.903002 6.010941 6.488281 2.874318 4.068928 2.159996 4.086894 2.810690 4.840175 3.837202 1.091414 4.657801 6.288882 2.142826 5.274812 2.627033 3.413348 4.017998 4.575205 6.807602 4.794751 4.902865 3.054439 4.774693 4.753189 3.292144 2.544074 5.009307 3.583245 4.499513 0.000000 6.532485 3.801645 5.647533 6.665938 7.545636 3.532604 4.562249 2.133847 4.133785 2.717019 5.704030 4.299084 1.095625 5.702659 6.969775 2.134100 6.293495 3.292109 2.757587 4.484376 4.103056 7.673271 4.788424 5.216348 2.478217 4.915994 4.445822 2.628448 2.944867 6.065166 4.030629 4.575052 1.757062 0.000000 7.420614 0.964619 2.667756 3.480343 3.591894 1.980591 2.652629 3.252291 3.842256 3.807953 2.521341 2.696046 3.751437 2.847466 3.978572 4.199108 2.769725 4.085768 5.277219 5.070801 6.079562 3.890735 5.970656 3.319893 4.064539 4.362376 4.674788 4.875676 3.590478 2.018172 3.084666 3.670561 3.408075 4.764581 0.000000 9.389953 2.472239 4.722293 5.163490 5.674541 3.093417 2.846624 3.728230 3.258024 3.267081 2.198622 4.465463 4.343484 1.090576 3.483761 5.423499 5.067815 5.627278 6.568202 6.869982 7.665482 5.676877 7.776553 3.860363 4.697963 3.189140 4.340701 4.225305 2.568354 2.556610 5.015573 5.165845 3.778494 5.008100 2.379573 0.000000 10.688860 3.864474 5.578715 5.668216 6.647521 3.909846 2.939436 4.365155 2.830741 3.391560 2.186423 5.285046 5.324683 1.094134 2.743167 6.565890 6.193019 7.032890 7.527814 8.294815 8.720468 6.305647 9.042349 3.797791 5.125436 2.192017 3.803263 4.153024 2.902655 3.067720 6.047226 5.694808 4.978481 5.781824 3.792280 1.766385 0.000000 10.734114 3.825484 5.295019 5.329178 5.783773 4.285139 3.534998 5.193750 4.108011 4.642921 2.170619 5.430845 6.018429 1.094801 2.768178 7.022744 5.572663 7.164334 8.099561 8.309010 9.133601 5.603431 9.207491 4.278412 6.027333 3.725359 5.083748 5.574953 4.094927 2.437681 6.160108 6.042034 5.521884 6.701629 3.346610 1.767964 1.760975 0.000000 11.132250 4.921279 5.230841 4.723868 6.278473 4.341653 2.788940 5.076170 2.963886 4.361211 2.182636 5.192487 6.467243 2.814000 1.095453 7.475558 6.124982 8.072841 8.100236 9.144353 9.166383 5.438077 9.627012 2.849110 5.384749 2.434734 3.327576 5.058982 4.520796 3.052516 6.219879 5.204911 6.500010 6.975714 4.693415 3.803488 2.598054 3.203128 0.000000 11.344019 4.965090 5.098523 4.497490 5.519870 4.784944 3.488242 5.885167 4.226280 5.418135 2.180530 5.494626 7.125422 2.716433 1.094778 7.990000 5.658616 8.300781 8.764810 9.292081 9.710664 4.785092 9.934329 3.585570 6.352994 3.836526 4.788303 6.298089 5.356938 2.483910 6.483016 5.747263 6.977344 7.818713 4.415379 3.748168 2.999363 2.517896 1.767207 0.000000 10.395482 4.737965 4.102913 3.273362 4.881252 4.113587 2.768420 5.233171 3.673351 5.029293 2.185796 4.465325 6.630932 3.477126 1.094127 7.324234 4.957840 7.764748 7.858789 8.635958 8.719085 3.863476 9.061910 2.341398 5.425097 3.639500 3.907796 5.870537 5.316906 2.454440 5.535739 4.452802 6.746663 7.327387 4.320346 4.345183 3.781488 3.744483 1.770858 1.770610 0.000000 5.620539 3.118873 2.131107 3.234721 2.156570 3.584755 4.644637 4.760268 5.991400 5.925223 4.835084 2.838540 4.913521 5.576781 5.972740 4.406345 1.078813 3.755970 5.105325 3.925366 5.241712 3.159943 4.688355 4.747320 5.143741 6.755973 6.493398 6.872960 5.996126 4.006379 2.587973 3.760000 4.869601 5.994866 2.820674 5.195334 6.541795 5.927163 6.840931 6.404044 5.842790 0.000000 4.876496 3.000081 4.600465 5.931839 5.664567 3.769044 5.280265 3.763954 5.867684 4.903091 5.869867 3.943956 2.740640 5.925132 7.366894 2.150735 4.421768 1.084172 3.386748 2.142119 3.871232 6.400792 3.376768 5.892199 4.401272 6.656259 6.479940 5.518458 4.727334 5.578135 3.208037 4.824974 2.384780 3.574488 3.601172 5.033189 6.583287 6.559140 7.874952 7.947657 7.635594 3.606722 0.000000 4.874363 4.895508 5.356964 6.338753 7.353750 4.176875 5.321648 3.145305 5.216977 4.333164 6.735055 3.980308 2.728396 7.279670 7.826402 2.154893 6.102395 3.388195 1.085224 3.871237 2.139407 7.406971 3.376393 5.479242 2.559889 6.242659 5.074856 4.278951 5.014163 6.909708 3.440261 3.830793 3.765551 2.644489 5.742030 6.774907 7.502997 8.283906 7.932841 8.800744 7.814644 5.869494 4.289593 0.000000 2.873555 4.997288 5.370426 6.695729 6.030524 5.506402 7.062303 5.624164 7.828260 7.004756 7.726864 4.988635 4.693128 8.067142 9.118324 3.416650 4.904595 2.158106 3.869165 1.083110 3.405820 6.961269 2.152880 7.390260 5.901840 8.736967 8.248888 7.560466 7.035014 7.236573 3.965594 5.702729 4.700867 5.401149 5.394599 7.280191 8.817910 8.637868 9.739294 9.709973 9.153965 3.933833 2.472820 4.954334 0.000000 2.872869 6.316844 6.023781 7.050044 7.633856 5.787245 7.086081 5.224777 7.345948 6.613180 8.397025 5.009424 4.684043 9.104539 9.486099 3.418059 6.455842 3.870189 2.157168 3.405204 1.083066 7.888915 2.153987 7.056389 4.683556 8.419438 7.188902 6.704230 7.227624 8.300926 4.148777 4.879623 5.530975 4.834637 7.004412 8.574555 9.519905 10.007154 9.778459 10.413125 9.295311 6.073073 4.954285 2.469999 4.298166 0.000000 8.986008 5.462556 3.138171 2.102682 2.154378 5.219415 4.991687 6.698934 6.472263 7.338051 4.658529 4.495502 7.681414 5.956879 4.645476 7.631803 3.144403 7.523351 8.040070 7.817384 8.318894 1.079502 8.197569 4.423396 6.806135 6.917738 6.695586 8.312148 7.621047 3.838006 5.166977 4.694363 7.810356 8.659636 4.788679 6.348980 6.789564 6.002363 5.621429 4.814668 3.919231 4.174269 7.465575 8.382385 7.997627 8.851659 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3792857 0.1515526 0.1206394 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.10D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40348241282 -1400.40348241 1 1.395089365388e+03 -7.586495373715e+03 2.636919446433e+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. 14539 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= 820000000 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= 5.06D-14 1.00D-09 XBig12= 2.14D+02 5.13D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.06D-14 1.00D-09 XBig12= 3.37D+01 1.08D+00. 141 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 2.72D-01 5.70D-02. 141 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 1.34D-03 3.18D-03. 141 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 3.37D-06 1.59D-04. 119 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 5.73D-09 7.45D-06. 34 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 7.09D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 7.83D-15 8.12D-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 324.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.031 -27.571 324.069 0.880 20.456 300.192 361.886 -31.476 350.222 1.087 28.609 354.021 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT156200.200S Sun Sep 5 21:17:19 2021 6.82548828e-01 -1.82944918e+00 -4.13021827e-01 3.50031183e+02 -2.75710260e+01 3.24068527e+02 8.79908933e-01 2.04556152e+01 3.00192067e+02 -5.4704 -0.0013 -0.0009 -0.0005 9.7959 10.8332 25.2789 27.8402 37.0984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5215 27.1651 36.7198 54.2672 56.0571 78.1541 94.6124 109.2864 133.5274 156.8291 175.4241 203.4341 215.2606 243.7930 253.3586 268.7215 287.2506 305.5698 308.8960 322.9797 335.3274 351.5774 393.4667 396.6296 419.9936 426.0590 434.8132 462.5401 508.8803 512.5485 538.9477 594.9099 600.2470 644.6519 653.2832 662.5129 681.0644 692.6971 727.8971 739.0614 766.9658 807.2057 823.2527 839.3390 848.6053 870.0162 876.4704 895.4602 898.1322 923.2919 942.5741 943.6042 949.8494 955.4199 969.1187 972.2688 988.0629 989.4550 1013.2927 1026.2000 1027.0384 1032.2402 1067.3510 1078.8886 1091.8847 1099.9952 1103.3530 1120.8378 1137.0447 1143.5377 1161.3919 1178.7747 1199.2325 1205.8941 1216.2397 1224.2205 1226.6781 1230.7793 1239.7778 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF59 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSR CONF59 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 2154.1498288254 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 -0.0607379925 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.952847 0.000000 6.474632 2.903239 0.000000 7.619603 3.878172 1.359960 0.000000 7.348056 4.245093 2.193232 2.257903 0.000000 6.919539 1.435990 2.504593 3.307509 4.407909 0.000000 8.395540 2.526187 3.108442 3.269476 4.809035 1.579305 0.000000 6.822964 2.405191 3.863870 4.695057 5.872779 1.555465 2.485394 0.000000 9.047279 3.447626 4.526579 4.718337 6.347495 2.494346 1.554050 2.402482 0.000000 8.325922 3.102021 4.883651 5.455819 6.780529 2.426855 2.450492 1.533675 1.529518 0.000000 9.382039 2.870606 3.576217 3.500870 4.619937 2.653599 1.550949 3.774611 2.613110 3.519488 0.000000 5.974142 2.421195 1.460213 2.472503 3.612217 1.544869 2.586644 2.551263 3.674661 3.759984 3.609148 0.000000 6.073511 2.788989 4.653037 5.736295 6.481465 2.637873 3.883920 1.540197 3.815888 2.562874 4.959337 3.377368 0.000000 10.030325 3.106867 4.768246 4.916623 5.659805 3.377552 2.604657 4.158022 3.056643 3.554159 1.537695 4.656033 5.060653 0.000000 10.591880 4.377956 4.447403 3.895634 5.269203 3.944677 2.525274 4.975877 3.257010 4.543228 1.535757 4.654126 6.309820 2.514644 0.000000 4.563921 3.341164 4.497824 5.729965 6.214931 3.240438 4.725670 2.571286 4.969597 3.927167 5.821279 3.298794 1.510763 6.137922 7.174052 0.000000 6.307652 3.213494 1.345631 2.208274 1.327215 3.382681 4.139037 4.744891 5.596613 5.802148 4.268318 2.522498 5.225416 5.240109 5.218714 4.891636 0.000000 4.028680 3.401895 4.509509 5.851381 5.807150 3.772592 5.345248 3.579942 5.871482 4.909461 6.177442 3.670802 2.536523 6.431055 7.609828 1.398246 4.502673 0.000000 4.027065 4.462982 4.949412 6.079752 6.779516 4.001313 5.363714 3.225275 5.513469 4.597258 6.648923 3.687017 2.528033 7.163970 7.857827 1.400433 5.488052 2.400792 0.000000 2.734535 4.530191 4.959050 6.292338 6.001383 4.825020 6.397555 4.760050 7.042561 6.181634 7.233387 4.323789 3.823879 7.627628 8.608427 2.435715 4.766476 1.394716 2.786057 0.000000 2.735022 5.379103 5.364318 6.505376 6.954057 5.005680 6.410906 4.494798 6.741686 5.932241 7.641792 4.335758 3.816991 8.259044 8.828270 2.436411 5.713786 2.787131 1.392695 2.425322 0.000000 8.027334 4.507524 2.097456 1.322355 1.360951 4.297003 4.307167 5.776579 5.827160 6.535067 4.146716 3.506486 6.674485 5.430474 4.464759 6.574246 2.101796 6.443930 7.015863 6.755336 7.306458 0.000000 1.770443 5.386204 5.351316 6.589746 6.571284 5.336651 6.850044 5.112528 7.401729 6.594819 7.883604 4.601910 4.303394 8.444364 9.153370 2.793512 5.363164 2.397071 2.396305 1.389800 1.391569 7.167328 0.000000 8.424393 3.296979 2.851069 2.663638 4.588057 2.158559 1.090944 3.090736 2.163357 3.255216 2.120408 2.505102 4.548950 3.477729 2.547891 5.172915 4.058903 5.816771 5.581200 6.708858 6.501251 3.834990 6.996557 0.000000 6.626039 3.295578 3.995714 4.718907 6.148002 2.146082 2.872950 1.096975 2.686783 2.140891 4.357951 2.574257 2.154568 4.981313 5.351676 2.774497 5.038685 3.963442 2.917417 4.943266 4.141141 5.916653 4.994266 3.121579 0.000000 10.090658 4.100108 5.325038 5.373850 6.951470 3.390933 2.217894 3.377339 1.091311 2.199389 2.667717 4.640602 4.669519 2.767117 3.002454 5.926345 6.325476 6.773746 6.546413 7.994990 7.799100 6.381763 8.429434 2.826119 3.747989 0.000000 9.135236 4.257058 4.819649 4.884691 6.761965 3.060566 2.180525 2.793987 1.094553 2.155521 3.404921 3.893593 4.256240 4.072521 3.741535 5.273469 6.028573 6.314948 5.545271 7.386977 6.731687 6.102283 7.548318 2.282404 2.629834 1.754858 0.000000 8.677933 4.118664 5.818582 6.379912 7.795487 3.406240 3.419843 2.194008 2.204954 1.093428 4.528295 4.588001 2.907951 4.498123 5.404698 4.274981 6.782294 5.418132 4.748156 6.666135 6.126576 7.518168 6.946308 4.084455 2.451123 2.699508 2.435338 0.000000 8.686210 2.930108 5.243641 5.878180 6.923905 2.778284 2.854726 2.161994 2.173353 1.095700 3.490097 4.271560 2.739569 3.070260 4.647039 4.194869 5.969523 4.963577 5.116929 6.318969 6.439555 6.813779 6.933955 3.849791 3.046798 2.463526 3.055002 1.768460 0.000000 8.969649 2.681712 2.954311 2.897205 3.621916 2.751065 2.152505 4.148821 3.516531 4.242230 1.098156 3.374315 5.179385 2.148430 2.125113 5.805581 3.397988 5.934842 6.668536 6.863885 7.511485 3.284385 7.579790 2.510488 4.742014 3.729569 4.254662 5.307510 4.180050 0.000000 4.920681 2.665121 2.055735 3.283869 3.920873 2.171889 3.527382 2.770386 4.457363 4.206698 4.525619 1.087833 3.086924 5.394025 5.680897 2.557521 2.664207 2.763745 2.910233 3.266205 3.390701 4.123174 3.529253 3.566609 2.785830 5.459289 4.685424 4.939996 4.654923 4.226224 0.000000 6.226155 3.370425 2.071538 2.612805 4.225350 2.181130 2.787583 2.813405 3.649061 3.922772 4.024541 1.089495 3.833827 5.212378 4.802336 3.764507 3.309417 4.384810 3.790059 4.940599 4.413592 3.831065 4.933772 2.357430 2.410005 4.658158 3.551669 4.592827 4.658992 3.960620 1.770600 0.000000 6.537196 2.486633 4.903002 6.010941 6.488281 2.874318 4.068928 2.159996 4.086894 2.810690 4.840175 3.837202 1.091414 4.657801 6.288882 2.142826 5.274812 2.627033 3.413348 4.017998 4.575205 6.807602 4.794751 4.902865 3.054439 4.774693 4.753189 3.292144 2.544074 5.009307 3.583245 4.499513 0.000000 6.532485 3.801645 5.647533 6.665938 7.545636 3.532604 4.562249 2.133847 4.133785 2.717019 5.704030 4.299084 1.095625 5.702659 6.969775 2.134100 6.293495 3.292109 2.757587 4.484376 4.103056 7.673271 4.788424 5.216348 2.478217 4.915994 4.445822 2.628448 2.944867 6.065166 4.030629 4.575052 1.757062 0.000000 7.420614 0.964619 2.667756 3.480343 3.591894 1.980591 2.652629 3.252291 3.842256 3.807953 2.521341 2.696046 3.751437 2.847466 3.978572 4.199108 2.769725 4.085768 5.277219 5.070801 6.079562 3.890735 5.970656 3.319893 4.064539 4.362376 4.674788 4.875676 3.590478 2.018172 3.084666 3.670561 3.408075 4.764581 0.000000 9.389953 2.472239 4.722293 5.163490 5.674541 3.093417 2.846624 3.728230 3.258024 3.267081 2.198622 4.465463 4.343484 1.090576 3.483761 5.423499 5.067815 5.627278 6.568202 6.869982 7.665482 5.676877 7.776553 3.860363 4.697963 3.189140 4.340701 4.225305 2.568354 2.556610 5.015573 5.165845 3.778494 5.008100 2.379573 0.000000 10.688860 3.864474 5.578715 5.668216 6.647521 3.909846 2.939436 4.365155 2.830741 3.391560 2.186423 5.285046 5.324683 1.094134 2.743167 6.565890 6.193019 7.032890 7.527814 8.294815 8.720468 6.305647 9.042349 3.797791 5.125436 2.192017 3.803263 4.153024 2.902655 3.067720 6.047226 5.694808 4.978481 5.781824 3.792280 1.766385 0.000000 10.734114 3.825484 5.295019 5.329178 5.783773 4.285139 3.534998 5.193750 4.108011 4.642921 2.170619 5.430845 6.018429 1.094801 2.768178 7.022744 5.572663 7.164334 8.099561 8.309010 9.133601 5.603431 9.207491 4.278412 6.027333 3.725359 5.083748 5.574953 4.094927 2.437681 6.160108 6.042034 5.521884 6.701629 3.346610 1.767964 1.760975 0.000000 11.132250 4.921279 5.230841 4.723868 6.278473 4.341653 2.788940 5.076170 2.963886 4.361211 2.182636 5.192487 6.467243 2.814000 1.095453 7.475558 6.124982 8.072841 8.100236 9.144353 9.166383 5.438077 9.627012 2.849110 5.384749 2.434734 3.327576 5.058982 4.520796 3.052516 6.219879 5.204911 6.500010 6.975714 4.693415 3.803488 2.598054 3.203128 0.000000 11.344019 4.965090 5.098523 4.497490 5.519870 4.784944 3.488242 5.885167 4.226280 5.418135 2.180530 5.494626 7.125422 2.716433 1.094778 7.990000 5.658616 8.300781 8.764810 9.292081 9.710664 4.785092 9.934329 3.585570 6.352994 3.836526 4.788303 6.298089 5.356938 2.483910 6.483016 5.747263 6.977344 7.818713 4.415379 3.748168 2.999363 2.517896 1.767207 0.000000 10.395482 4.737965 4.102913 3.273362 4.881252 4.113587 2.768420 5.233171 3.673351 5.029293 2.185796 4.465325 6.630932 3.477126 1.094127 7.324234 4.957840 7.764748 7.858789 8.635958 8.719085 3.863476 9.061910 2.341398 5.425097 3.639500 3.907796 5.870537 5.316906 2.454440 5.535739 4.452802 6.746663 7.327387 4.320346 4.345183 3.781488 3.744483 1.770858 1.770610 0.000000 5.620539 3.118873 2.131107 3.234721 2.156570 3.584755 4.644637 4.760268 5.991400 5.925223 4.835084 2.838540 4.913521 5.576781 5.972740 4.406345 1.078813 3.755970 5.105325 3.925366 5.241712 3.159943 4.688355 4.747320 5.143741 6.755973 6.493398 6.872960 5.996126 4.006379 2.587973 3.760000 4.869601 5.994866 2.820674 5.195334 6.541795 5.927163 6.840931 6.404044 5.842790 0.000000 4.876496 3.000081 4.600465 5.931839 5.664567 3.769044 5.280265 3.763954 5.867684 4.903091 5.869867 3.943956 2.740640 5.925132 7.366894 2.150735 4.421768 1.084172 3.386748 2.142119 3.871232 6.400792 3.376768 5.892199 4.401272 6.656259 6.479940 5.518458 4.727334 5.578135 3.208037 4.824974 2.384780 3.574488 3.601172 5.033189 6.583287 6.559140 7.874952 7.947657 7.635594 3.606722 0.000000 4.874363 4.895508 5.356964 6.338753 7.353750 4.176875 5.321648 3.145305 5.216977 4.333164 6.735055 3.980308 2.728396 7.279670 7.826402 2.154893 6.102395 3.388195 1.085224 3.871237 2.139407 7.406971 3.376393 5.479242 2.559889 6.242659 5.074856 4.278951 5.014163 6.909708 3.440261 3.830793 3.765551 2.644489 5.742030 6.774907 7.502997 8.283906 7.932841 8.800744 7.814644 5.869494 4.289593 0.000000 2.873555 4.997288 5.370426 6.695729 6.030524 5.506402 7.062303 5.624164 7.828260 7.004756 7.726864 4.988635 4.693128 8.067142 9.118324 3.416650 4.904595 2.158106 3.869165 1.083110 3.405820 6.961269 2.152880 7.390260 5.901840 8.736967 8.248888 7.560466 7.035014 7.236573 3.965594 5.702729 4.700867 5.401149 5.394599 7.280191 8.817910 8.637868 9.739294 9.709973 9.153965 3.933833 2.472820 4.954334 0.000000 2.872869 6.316844 6.023781 7.050044 7.633856 5.787245 7.086081 5.224777 7.345948 6.613180 8.397025 5.009424 4.684043 9.104539 9.486099 3.418059 6.455842 3.870189 2.157168 3.405204 1.083066 7.888915 2.153987 7.056389 4.683556 8.419438 7.188902 6.704230 7.227624 8.300926 4.148777 4.879623 5.530975 4.834637 7.004412 8.574555 9.519905 10.007154 9.778459 10.413125 9.295311 6.073073 4.954285 2.469999 4.298166 0.000000 8.986008 5.462556 3.138171 2.102682 2.154378 5.219415 4.991687 6.698934 6.472263 7.338051 4.658529 4.495502 7.681414 5.956879 4.645476 7.631803 3.144403 7.523351 8.040070 7.817384 8.318894 1.079502 8.197569 4.423396 6.806135 6.917738 6.695586 8.312148 7.621047 3.838006 5.166977 4.694363 7.810356 8.659636 4.788679 6.348980 6.789564 6.002363 5.621429 4.814668 3.919231 4.174269 7.465575 8.382385 7.997627 8.851659 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3792857 0.1515526 0.1206394 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.10D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40348241290 -1400.40348241 1 1.395089364994e+03 -7.586495373503e+03 2.636919446614e+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. PT1413.100S Sun Sep 5 21:18:25 2021 GINC-DEPAZ12 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4034824 RMSD=4.009e-09 Dipole=-1.2451736,1.3823079,-0.7225724 Quadrupole=-4.5904289,-4.4577364,9.0481653,-0.7416949,0.0826971,-0.2833204 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5436521555 0.8773065445 -0.3331570115 0 -1.1912497127 0.3057472624 1.2967200452 0 -0.199840856 -2.0932916344 -0.0034778858 0 -0.9377596218 -3.1257282043 -0.4923967741 0 0.0994059154 -3.736570355 1.4179136854 0 -1.332955871 0.1371611842 -0.1222814889 0 -2.7502264926 -0.4054448435 -0.559463199 0 -1.2324131565 1.5524408545 -0.7597339658 0 -3.4558954965 0.7904900448 -1.2572040606 0 -2.6884892077 2.0323516063 -0.8008133433 0 -3.5869894324 -1.0897214427 0.5527583439 0 -0.1906473763 -0.7726122657 -0.6263297028 0 -0.2869470682 2.5583523149 -0.0767676724 0 -4.2577587676 -0.1265765334 1.546199368 0 -4.6456703191 -2.0040304998 -0.0811061569 0 1.1767264563 2.1870226085 -0.1234461724 0 0.4074341407 -2.4771262174 1.1343313344 0 1.8612436338 1.7830339056 1.0269113568 0 1.8743052786 2.1979064791 -1.3377269475 0 3.1968625757 1.3846336487 0.9756133512 0 3.2075607965 1.8025551853 -1.4134062748 0 -0.7241145663 -4.085280096 0.392046524 0 3.8521518829 1.3934227419 -0.2499733787 0 -2.5673981268 -1.1814326651 -1.3041614436 0 -0.897263829 1.4098025516 -1.7944724811 0 -4.5226647317 0.8409855857 -1.0326739106 0 -3.3656910664 0.6874147302 -2.3431531565 0 -2.8211617324 2.8920229338 -1.4633452592 0 -3.0027199326 2.333477904 0.2047416413 0 -2.9105971627 -1.7445079607 1.1181742428 0 0.772226346 -0.3240110844 -0.3917815345 0 -0.2598242903 -0.9126345097 -1.704572328 0 -0.6005536925 2.6975210235 0.9593148182 0 -0.4252369697 3.5198533039 -0.5835073083 0 -1.4432799056 -0.5095204112 1.7465077206 0 -3.548699012 0.5717935226 1.9921469098 0 -5.0455507057 0.4576828172 1.0612715058 0 -4.7288255994 -0.693432166 2.3557419083 0 -5.3410597076 -1.4280145853 -0.7013134734 0 -5.2335788733 -2.5126363205 0.6897520662 0 -4.1840867722 -2.7686160839 -0.7131377348 0 1.0526293217 -1.8226903469 1.6993758568 0 1.3418233939 1.7615813215 1.9783163798 0 1.3686349395 2.5124301896 -2.2449659491 0 3.7135010771 1.0694300566 1.8738667247 0 3.734609882 1.8124795613 -2.3595317179 0 -1.1696210313 -5.0633265794 0.2906891851 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF59 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RSR CONF59 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 2154.1498288254 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 -0.0607379925 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.952847 0.000000 6.474632 2.903239 0.000000 7.619603 3.878172 1.359960 0.000000 7.348056 4.245093 2.193232 2.257903 0.000000 6.919539 1.435990 2.504593 3.307509 4.407909 0.000000 8.395540 2.526187 3.108442 3.269476 4.809035 1.579305 0.000000 6.822964 2.405191 3.863870 4.695057 5.872779 1.555465 2.485394 0.000000 9.047279 3.447626 4.526579 4.718337 6.347495 2.494346 1.554050 2.402482 0.000000 8.325922 3.102021 4.883651 5.455819 6.780529 2.426855 2.450492 1.533675 1.529518 0.000000 9.382039 2.870606 3.576217 3.500870 4.619937 2.653599 1.550949 3.774611 2.613110 3.519488 0.000000 5.974142 2.421195 1.460213 2.472503 3.612217 1.544869 2.586644 2.551263 3.674661 3.759984 3.609148 0.000000 6.073511 2.788989 4.653037 5.736295 6.481465 2.637873 3.883920 1.540197 3.815888 2.562874 4.959337 3.377368 0.000000 10.030325 3.106867 4.768246 4.916623 5.659805 3.377552 2.604657 4.158022 3.056643 3.554159 1.537695 4.656033 5.060653 0.000000 10.591880 4.377956 4.447403 3.895634 5.269203 3.944677 2.525274 4.975877 3.257010 4.543228 1.535757 4.654126 6.309820 2.514644 0.000000 4.563921 3.341164 4.497824 5.729965 6.214931 3.240438 4.725670 2.571286 4.969597 3.927167 5.821279 3.298794 1.510763 6.137922 7.174052 0.000000 6.307652 3.213494 1.345631 2.208274 1.327215 3.382681 4.139037 4.744891 5.596613 5.802148 4.268318 2.522498 5.225416 5.240109 5.218714 4.891636 0.000000 4.028680 3.401895 4.509509 5.851381 5.807150 3.772592 5.345248 3.579942 5.871482 4.909461 6.177442 3.670802 2.536523 6.431055 7.609828 1.398246 4.502673 0.000000 4.027065 4.462982 4.949412 6.079752 6.779516 4.001313 5.363714 3.225275 5.513469 4.597258 6.648923 3.687017 2.528033 7.163970 7.857827 1.400433 5.488052 2.400792 0.000000 2.734535 4.530191 4.959050 6.292338 6.001383 4.825020 6.397555 4.760050 7.042561 6.181634 7.233387 4.323789 3.823879 7.627628 8.608427 2.435715 4.766476 1.394716 2.786057 0.000000 2.735022 5.379103 5.364318 6.505376 6.954057 5.005680 6.410906 4.494798 6.741686 5.932241 7.641792 4.335758 3.816991 8.259044 8.828270 2.436411 5.713786 2.787131 1.392695 2.425322 0.000000 8.027334 4.507524 2.097456 1.322355 1.360951 4.297003 4.307167 5.776579 5.827160 6.535067 4.146716 3.506486 6.674485 5.430474 4.464759 6.574246 2.101796 6.443930 7.015863 6.755336 7.306458 0.000000 1.770443 5.386204 5.351316 6.589746 6.571284 5.336651 6.850044 5.112528 7.401729 6.594819 7.883604 4.601910 4.303394 8.444364 9.153370 2.793512 5.363164 2.397071 2.396305 1.389800 1.391569 7.167328 0.000000 8.424393 3.296979 2.851069 2.663638 4.588057 2.158559 1.090944 3.090736 2.163357 3.255216 2.120408 2.505102 4.548950 3.477729 2.547891 5.172915 4.058903 5.816771 5.581200 6.708858 6.501251 3.834990 6.996557 0.000000 6.626039 3.295578 3.995714 4.718907 6.148002 2.146082 2.872950 1.096975 2.686783 2.140891 4.357951 2.574257 2.154568 4.981313 5.351676 2.774497 5.038685 3.963442 2.917417 4.943266 4.141141 5.916653 4.994266 3.121579 0.000000 10.090658 4.100108 5.325038 5.373850 6.951470 3.390933 2.217894 3.377339 1.091311 2.199389 2.667717 4.640602 4.669519 2.767117 3.002454 5.926345 6.325476 6.773746 6.546413 7.994990 7.799100 6.381763 8.429434 2.826119 3.747989 0.000000 9.135236 4.257058 4.819649 4.884691 6.761965 3.060566 2.180525 2.793987 1.094553 2.155521 3.404921 3.893593 4.256240 4.072521 3.741535 5.273469 6.028573 6.314948 5.545271 7.386977 6.731687 6.102283 7.548318 2.282404 2.629834 1.754858 0.000000 8.677933 4.118664 5.818582 6.379912 7.795487 3.406240 3.419843 2.194008 2.204954 1.093428 4.528295 4.588001 2.907951 4.498123 5.404698 4.274981 6.782294 5.418132 4.748156 6.666135 6.126576 7.518168 6.946308 4.084455 2.451123 2.699508 2.435338 0.000000 8.686210 2.930108 5.243641 5.878180 6.923905 2.778284 2.854726 2.161994 2.173353 1.095700 3.490097 4.271560 2.739569 3.070260 4.647039 4.194869 5.969523 4.963577 5.116929 6.318969 6.439555 6.813779 6.933955 3.849791 3.046798 2.463526 3.055002 1.768460 0.000000 8.969649 2.681712 2.954311 2.897205 3.621916 2.751065 2.152505 4.148821 3.516531 4.242230 1.098156 3.374315 5.179385 2.148430 2.125113 5.805581 3.397988 5.934842 6.668536 6.863885 7.511485 3.284385 7.579790 2.510488 4.742014 3.729569 4.254662 5.307510 4.180050 0.000000 4.920681 2.665121 2.055735 3.283869 3.920873 2.171889 3.527382 2.770386 4.457363 4.206698 4.525619 1.087833 3.086924 5.394025 5.680897 2.557521 2.664207 2.763745 2.910233 3.266205 3.390701 4.123174 3.529253 3.566609 2.785830 5.459289 4.685424 4.939996 4.654923 4.226224 0.000000 6.226155 3.370425 2.071538 2.612805 4.225350 2.181130 2.787583 2.813405 3.649061 3.922772 4.024541 1.089495 3.833827 5.212378 4.802336 3.764507 3.309417 4.384810 3.790059 4.940599 4.413592 3.831065 4.933772 2.357430 2.410005 4.658158 3.551669 4.592827 4.658992 3.960620 1.770600 0.000000 6.537196 2.486633 4.903002 6.010941 6.488281 2.874318 4.068928 2.159996 4.086894 2.810690 4.840175 3.837202 1.091414 4.657801 6.288882 2.142826 5.274812 2.627033 3.413348 4.017998 4.575205 6.807602 4.794751 4.902865 3.054439 4.774693 4.753189 3.292144 2.544074 5.009307 3.583245 4.499513 0.000000 6.532485 3.801645 5.647533 6.665938 7.545636 3.532604 4.562249 2.133847 4.133785 2.717019 5.704030 4.299084 1.095625 5.702659 6.969775 2.134100 6.293495 3.292109 2.757587 4.484376 4.103056 7.673271 4.788424 5.216348 2.478217 4.915994 4.445822 2.628448 2.944867 6.065166 4.030629 4.575052 1.757062 0.000000 7.420614 0.964619 2.667756 3.480343 3.591894 1.980591 2.652629 3.252291 3.842256 3.807953 2.521341 2.696046 3.751437 2.847466 3.978572 4.199108 2.769725 4.085768 5.277219 5.070801 6.079562 3.890735 5.970656 3.319893 4.064539 4.362376 4.674788 4.875676 3.590478 2.018172 3.084666 3.670561 3.408075 4.764581 0.000000 9.389953 2.472239 4.722293 5.163490 5.674541 3.093417 2.846624 3.728230 3.258024 3.267081 2.198622 4.465463 4.343484 1.090576 3.483761 5.423499 5.067815 5.627278 6.568202 6.869982 7.665482 5.676877 7.776553 3.860363 4.697963 3.189140 4.340701 4.225305 2.568354 2.556610 5.015573 5.165845 3.778494 5.008100 2.379573 0.000000 10.688860 3.864474 5.578715 5.668216 6.647521 3.909846 2.939436 4.365155 2.830741 3.391560 2.186423 5.285046 5.324683 1.094134 2.743167 6.565890 6.193019 7.032890 7.527814 8.294815 8.720468 6.305647 9.042349 3.797791 5.125436 2.192017 3.803263 4.153024 2.902655 3.067720 6.047226 5.694808 4.978481 5.781824 3.792280 1.766385 0.000000 10.734114 3.825484 5.295019 5.329178 5.783773 4.285139 3.534998 5.193750 4.108011 4.642921 2.170619 5.430845 6.018429 1.094801 2.768178 7.022744 5.572663 7.164334 8.099561 8.309010 9.133601 5.603431 9.207491 4.278412 6.027333 3.725359 5.083748 5.574953 4.094927 2.437681 6.160108 6.042034 5.521884 6.701629 3.346610 1.767964 1.760975 0.000000 11.132250 4.921279 5.230841 4.723868 6.278473 4.341653 2.788940 5.076170 2.963886 4.361211 2.182636 5.192487 6.467243 2.814000 1.095453 7.475558 6.124982 8.072841 8.100236 9.144353 9.166383 5.438077 9.627012 2.849110 5.384749 2.434734 3.327576 5.058982 4.520796 3.052516 6.219879 5.204911 6.500010 6.975714 4.693415 3.803488 2.598054 3.203128 0.000000 11.344019 4.965090 5.098523 4.497490 5.519870 4.784944 3.488242 5.885167 4.226280 5.418135 2.180530 5.494626 7.125422 2.716433 1.094778 7.990000 5.658616 8.300781 8.764810 9.292081 9.710664 4.785092 9.934329 3.585570 6.352994 3.836526 4.788303 6.298089 5.356938 2.483910 6.483016 5.747263 6.977344 7.818713 4.415379 3.748168 2.999363 2.517896 1.767207 0.000000 10.395482 4.737965 4.102913 3.273362 4.881252 4.113587 2.768420 5.233171 3.673351 5.029293 2.185796 4.465325 6.630932 3.477126 1.094127 7.324234 4.957840 7.764748 7.858789 8.635958 8.719085 3.863476 9.061910 2.341398 5.425097 3.639500 3.907796 5.870537 5.316906 2.454440 5.535739 4.452802 6.746663 7.327387 4.320346 4.345183 3.781488 3.744483 1.770858 1.770610 0.000000 5.620539 3.118873 2.131107 3.234721 2.156570 3.584755 4.644637 4.760268 5.991400 5.925223 4.835084 2.838540 4.913521 5.576781 5.972740 4.406345 1.078813 3.755970 5.105325 3.925366 5.241712 3.159943 4.688355 4.747320 5.143741 6.755973 6.493398 6.872960 5.996126 4.006379 2.587973 3.760000 4.869601 5.994866 2.820674 5.195334 6.541795 5.927163 6.840931 6.404044 5.842790 0.000000 4.876496 3.000081 4.600465 5.931839 5.664567 3.769044 5.280265 3.763954 5.867684 4.903091 5.869867 3.943956 2.740640 5.925132 7.366894 2.150735 4.421768 1.084172 3.386748 2.142119 3.871232 6.400792 3.376768 5.892199 4.401272 6.656259 6.479940 5.518458 4.727334 5.578135 3.208037 4.824974 2.384780 3.574488 3.601172 5.033189 6.583287 6.559140 7.874952 7.947657 7.635594 3.606722 0.000000 4.874363 4.895508 5.356964 6.338753 7.353750 4.176875 5.321648 3.145305 5.216977 4.333164 6.735055 3.980308 2.728396 7.279670 7.826402 2.154893 6.102395 3.388195 1.085224 3.871237 2.139407 7.406971 3.376393 5.479242 2.559889 6.242659 5.074856 4.278951 5.014163 6.909708 3.440261 3.830793 3.765551 2.644489 5.742030 6.774907 7.502997 8.283906 7.932841 8.800744 7.814644 5.869494 4.289593 0.000000 2.873555 4.997288 5.370426 6.695729 6.030524 5.506402 7.062303 5.624164 7.828260 7.004756 7.726864 4.988635 4.693128 8.067142 9.118324 3.416650 4.904595 2.158106 3.869165 1.083110 3.405820 6.961269 2.152880 7.390260 5.901840 8.736967 8.248888 7.560466 7.035014 7.236573 3.965594 5.702729 4.700867 5.401149 5.394599 7.280191 8.817910 8.637868 9.739294 9.709973 9.153965 3.933833 2.472820 4.954334 0.000000 2.872869 6.316844 6.023781 7.050044 7.633856 5.787245 7.086081 5.224777 7.345948 6.613180 8.397025 5.009424 4.684043 9.104539 9.486099 3.418059 6.455842 3.870189 2.157168 3.405204 1.083066 7.888915 2.153987 7.056389 4.683556 8.419438 7.188902 6.704230 7.227624 8.300926 4.148777 4.879623 5.530975 4.834637 7.004412 8.574555 9.519905 10.007154 9.778459 10.413125 9.295311 6.073073 4.954285 2.469999 4.298166 0.000000 8.986008 5.462556 3.138171 2.102682 2.154378 5.219415 4.991687 6.698934 6.472263 7.338051 4.658529 4.495502 7.681414 5.956879 4.645476 7.631803 3.144403 7.523351 8.040070 7.817384 8.318894 1.079502 8.197569 4.423396 6.806135 6.917738 6.695586 8.312148 7.621047 3.838006 5.166977 4.694363 7.810356 8.659636 4.788679 6.348980 6.789564 6.002363 5.621429 4.814668 3.919231 4.174269 7.465575 8.382385 7.997627 8.851659 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3792857 0.1515526 0.1206394 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.10D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40348241290 -1400.40348241296 -0.000000000063 -1400.40348241 2 1.395089365271e+03 -7.586495373186e+03 2.636919446021e+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 5.0576 245.14 0.0104 0.000 87 90 -0.11035 87 91 0.15345 88 90 -0.13725 88 91 0.25913 89 90 0.54751 89 91 0.27194 -1400.21761839 2 Singlet-A 5.5341 224.04 0.2127 0.000 87 90 -0.13070 88 90 -0.19429 89 90 -0.31676 89 91 0.57445 3 Singlet-A 5.7480 215.70 0.0041 0.000 89 92 0.55186 89 93 0.33560 89 94 -0.20477 89 95 0.16871 4 Singlet-A 5.8092 213.43 0.0039 0.000 89 92 0.41712 89 93 -0.37631 89 94 0.38995 5 Singlet-A 5.9909 206.95 0.0054 0.000 87 90 0.56032 88 90 -0.40157 6 Singlet-A 6.0677 204.34 0.0218 0.000 87 91 0.45436 88 90 0.11390 88 91 -0.43150 89 93 0.14604 89 94 0.19988 7 Singlet-A 6.0813 203.88 0.0024 0.000 87 91 -0.20702 88 91 0.16696 89 93 0.35908 89 94 0.46723 89 95 0.21115 8 Singlet-A 6.2541 198.24 0.0504 0.000 85 92 0.22653 86 92 0.13947 87 92 0.46339 88 90 -0.17628 88 92 -0.36743 9 Singlet-A 6.2773 197.51 0.2577 0.000 87 90 -0.13405 87 91 0.37128 88 90 -0.28232 88 91 0.22073 88 92 0.29921 89 90 -0.19737 89 91 -0.18293 89 95 0.11725 10 Singlet-A 6.3206 196.16 0.0025 0.000 84 92 0.12873 85 90 -0.10678 85 92 0.57865 86 90 0.12263 86 92 -0.11644 88 92 0.20978 PT64595.600S Sun Sep 5 22:03:28 2021 GINC-DEPAZ12 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4034824 RMSD=2.593e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5436521555 0.8773065445 -0.3331570115 0 -1.1912497127 0.3057472624 1.2967200452 0 -0.199840856 -2.0932916344 -0.0034778858 0 -0.9377596218 -3.1257282043 -0.4923967741 0 0.0994059154 -3.736570355 1.4179136854 0 -1.332955871 0.1371611842 -0.1222814889 0 -2.7502264926 -0.4054448435 -0.559463199 0 -1.2324131565 1.5524408545 -0.7597339658 0 -3.4558954965 0.7904900448 -1.2572040606 0 -2.6884892077 2.0323516063 -0.8008133433 0 -3.5869894324 -1.0897214427 0.5527583439 0 -0.1906473763 -0.7726122657 -0.6263297028 0 -0.2869470682 2.5583523149 -0.0767676724 0 -4.2577587676 -0.1265765334 1.546199368 0 -4.6456703191 -2.0040304998 -0.0811061569 0 1.1767264563 2.1870226085 -0.1234461724 0 0.4074341407 -2.4771262174 1.1343313344 0 1.8612436338 1.7830339056 1.0269113568 0 1.8743052786 2.1979064791 -1.3377269475 0 3.1968625757 1.3846336487 0.9756133512 0 3.2075607965 1.8025551853 -1.4134062748 0 -0.7241145663 -4.085280096 0.392046524 0 3.8521518829 1.3934227419 -0.2499733787 0 -2.5673981268 -1.1814326651 -1.3041614436 0 -0.897263829 1.4098025516 -1.7944724811 0 -4.5226647317 0.8409855857 -1.0326739106 0 -3.3656910664 0.6874147302 -2.3431531565 0 -2.8211617324 2.8920229338 -1.4633452592 0 -3.0027199326 2.333477904 0.2047416413 0 -2.9105971627 -1.7445079607 1.1181742428 0 0.772226346 -0.3240110844 -0.3917815345 0 -0.2598242903 -0.9126345097 -1.704572328 0 -0.6005536925 2.6975210235 0.9593148182 0 -0.4252369697 3.5198533039 -0.5835073083 0 -1.4432799056 -0.5095204112 1.7465077206 0 -3.548699012 0.5717935226 1.9921469098 0 -5.0455507057 0.4576828172 1.0612715058 0 -4.7288255994 -0.693432166 2.3557419083 0 -5.3410597076 -1.4280145853 -0.7013134734 0 -5.2335788733 -2.5126363205 0.6897520662 0 -4.1840867722 -2.7686160839 -0.7131377348 0 1.0526293217 -1.8226903469 1.6993758568 0 1.3418233939 1.7615813215 1.9783163798 0 1.3686349395 2.5124301896 -2.2449659491 0 3.7135010771 1.0694300566 1.8738667247 0 3.734609882 1.8124795613 -2.3595317179 0 -1.1696210313 -5.0633265794 0.2906891851 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF59 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSR CONF59 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 2154.1498288254 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 -0.0607379925 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.952847 0.000000 6.474632 2.903239 0.000000 7.619603 3.878172 1.359960 0.000000 7.348056 4.245093 2.193232 2.257903 0.000000 6.919539 1.435990 2.504593 3.307509 4.407909 0.000000 8.395540 2.526187 3.108442 3.269476 4.809035 1.579305 0.000000 6.822964 2.405191 3.863870 4.695057 5.872779 1.555465 2.485394 0.000000 9.047279 3.447626 4.526579 4.718337 6.347495 2.494346 1.554050 2.402482 0.000000 8.325922 3.102021 4.883651 5.455819 6.780529 2.426855 2.450492 1.533675 1.529518 0.000000 9.382039 2.870606 3.576217 3.500870 4.619937 2.653599 1.550949 3.774611 2.613110 3.519488 0.000000 5.974142 2.421195 1.460213 2.472503 3.612217 1.544869 2.586644 2.551263 3.674661 3.759984 3.609148 0.000000 6.073511 2.788989 4.653037 5.736295 6.481465 2.637873 3.883920 1.540197 3.815888 2.562874 4.959337 3.377368 0.000000 10.030325 3.106867 4.768246 4.916623 5.659805 3.377552 2.604657 4.158022 3.056643 3.554159 1.537695 4.656033 5.060653 0.000000 10.591880 4.377956 4.447403 3.895634 5.269203 3.944677 2.525274 4.975877 3.257010 4.543228 1.535757 4.654126 6.309820 2.514644 0.000000 4.563921 3.341164 4.497824 5.729965 6.214931 3.240438 4.725670 2.571286 4.969597 3.927167 5.821279 3.298794 1.510763 6.137922 7.174052 0.000000 6.307652 3.213494 1.345631 2.208274 1.327215 3.382681 4.139037 4.744891 5.596613 5.802148 4.268318 2.522498 5.225416 5.240109 5.218714 4.891636 0.000000 4.028680 3.401895 4.509509 5.851381 5.807150 3.772592 5.345248 3.579942 5.871482 4.909461 6.177442 3.670802 2.536523 6.431055 7.609828 1.398246 4.502673 0.000000 4.027065 4.462982 4.949412 6.079752 6.779516 4.001313 5.363714 3.225275 5.513469 4.597258 6.648923 3.687017 2.528033 7.163970 7.857827 1.400433 5.488052 2.400792 0.000000 2.734535 4.530191 4.959050 6.292338 6.001383 4.825020 6.397555 4.760050 7.042561 6.181634 7.233387 4.323789 3.823879 7.627628 8.608427 2.435715 4.766476 1.394716 2.786057 0.000000 2.735022 5.379103 5.364318 6.505376 6.954057 5.005680 6.410906 4.494798 6.741686 5.932241 7.641792 4.335758 3.816991 8.259044 8.828270 2.436411 5.713786 2.787131 1.392695 2.425322 0.000000 8.027334 4.507524 2.097456 1.322355 1.360951 4.297003 4.307167 5.776579 5.827160 6.535067 4.146716 3.506486 6.674485 5.430474 4.464759 6.574246 2.101796 6.443930 7.015863 6.755336 7.306458 0.000000 1.770443 5.386204 5.351316 6.589746 6.571284 5.336651 6.850044 5.112528 7.401729 6.594819 7.883604 4.601910 4.303394 8.444364 9.153370 2.793512 5.363164 2.397071 2.396305 1.389800 1.391569 7.167328 0.000000 8.424393 3.296979 2.851069 2.663638 4.588057 2.158559 1.090944 3.090736 2.163357 3.255216 2.120408 2.505102 4.548950 3.477729 2.547891 5.172915 4.058903 5.816771 5.581200 6.708858 6.501251 3.834990 6.996557 0.000000 6.626039 3.295578 3.995714 4.718907 6.148002 2.146082 2.872950 1.096975 2.686783 2.140891 4.357951 2.574257 2.154568 4.981313 5.351676 2.774497 5.038685 3.963442 2.917417 4.943266 4.141141 5.916653 4.994266 3.121579 0.000000 10.090658 4.100108 5.325038 5.373850 6.951470 3.390933 2.217894 3.377339 1.091311 2.199389 2.667717 4.640602 4.669519 2.767117 3.002454 5.926345 6.325476 6.773746 6.546413 7.994990 7.799100 6.381763 8.429434 2.826119 3.747989 0.000000 9.135236 4.257058 4.819649 4.884691 6.761965 3.060566 2.180525 2.793987 1.094553 2.155521 3.404921 3.893593 4.256240 4.072521 3.741535 5.273469 6.028573 6.314948 5.545271 7.386977 6.731687 6.102283 7.548318 2.282404 2.629834 1.754858 0.000000 8.677933 4.118664 5.818582 6.379912 7.795487 3.406240 3.419843 2.194008 2.204954 1.093428 4.528295 4.588001 2.907951 4.498123 5.404698 4.274981 6.782294 5.418132 4.748156 6.666135 6.126576 7.518168 6.946308 4.084455 2.451123 2.699508 2.435338 0.000000 8.686210 2.930108 5.243641 5.878180 6.923905 2.778284 2.854726 2.161994 2.173353 1.095700 3.490097 4.271560 2.739569 3.070260 4.647039 4.194869 5.969523 4.963577 5.116929 6.318969 6.439555 6.813779 6.933955 3.849791 3.046798 2.463526 3.055002 1.768460 0.000000 8.969649 2.681712 2.954311 2.897205 3.621916 2.751065 2.152505 4.148821 3.516531 4.242230 1.098156 3.374315 5.179385 2.148430 2.125113 5.805581 3.397988 5.934842 6.668536 6.863885 7.511485 3.284385 7.579790 2.510488 4.742014 3.729569 4.254662 5.307510 4.180050 0.000000 4.920681 2.665121 2.055735 3.283869 3.920873 2.171889 3.527382 2.770386 4.457363 4.206698 4.525619 1.087833 3.086924 5.394025 5.680897 2.557521 2.664207 2.763745 2.910233 3.266205 3.390701 4.123174 3.529253 3.566609 2.785830 5.459289 4.685424 4.939996 4.654923 4.226224 0.000000 6.226155 3.370425 2.071538 2.612805 4.225350 2.181130 2.787583 2.813405 3.649061 3.922772 4.024541 1.089495 3.833827 5.212378 4.802336 3.764507 3.309417 4.384810 3.790059 4.940599 4.413592 3.831065 4.933772 2.357430 2.410005 4.658158 3.551669 4.592827 4.658992 3.960620 1.770600 0.000000 6.537196 2.486633 4.903002 6.010941 6.488281 2.874318 4.068928 2.159996 4.086894 2.810690 4.840175 3.837202 1.091414 4.657801 6.288882 2.142826 5.274812 2.627033 3.413348 4.017998 4.575205 6.807602 4.794751 4.902865 3.054439 4.774693 4.753189 3.292144 2.544074 5.009307 3.583245 4.499513 0.000000 6.532485 3.801645 5.647533 6.665938 7.545636 3.532604 4.562249 2.133847 4.133785 2.717019 5.704030 4.299084 1.095625 5.702659 6.969775 2.134100 6.293495 3.292109 2.757587 4.484376 4.103056 7.673271 4.788424 5.216348 2.478217 4.915994 4.445822 2.628448 2.944867 6.065166 4.030629 4.575052 1.757062 0.000000 7.420614 0.964619 2.667756 3.480343 3.591894 1.980591 2.652629 3.252291 3.842256 3.807953 2.521341 2.696046 3.751437 2.847466 3.978572 4.199108 2.769725 4.085768 5.277219 5.070801 6.079562 3.890735 5.970656 3.319893 4.064539 4.362376 4.674788 4.875676 3.590478 2.018172 3.084666 3.670561 3.408075 4.764581 0.000000 9.389953 2.472239 4.722293 5.163490 5.674541 3.093417 2.846624 3.728230 3.258024 3.267081 2.198622 4.465463 4.343484 1.090576 3.483761 5.423499 5.067815 5.627278 6.568202 6.869982 7.665482 5.676877 7.776553 3.860363 4.697963 3.189140 4.340701 4.225305 2.568354 2.556610 5.015573 5.165845 3.778494 5.008100 2.379573 0.000000 10.688860 3.864474 5.578715 5.668216 6.647521 3.909846 2.939436 4.365155 2.830741 3.391560 2.186423 5.285046 5.324683 1.094134 2.743167 6.565890 6.193019 7.032890 7.527814 8.294815 8.720468 6.305647 9.042349 3.797791 5.125436 2.192017 3.803263 4.153024 2.902655 3.067720 6.047226 5.694808 4.978481 5.781824 3.792280 1.766385 0.000000 10.734114 3.825484 5.295019 5.329178 5.783773 4.285139 3.534998 5.193750 4.108011 4.642921 2.170619 5.430845 6.018429 1.094801 2.768178 7.022744 5.572663 7.164334 8.099561 8.309010 9.133601 5.603431 9.207491 4.278412 6.027333 3.725359 5.083748 5.574953 4.094927 2.437681 6.160108 6.042034 5.521884 6.701629 3.346610 1.767964 1.760975 0.000000 11.132250 4.921279 5.230841 4.723868 6.278473 4.341653 2.788940 5.076170 2.963886 4.361211 2.182636 5.192487 6.467243 2.814000 1.095453 7.475558 6.124982 8.072841 8.100236 9.144353 9.166383 5.438077 9.627012 2.849110 5.384749 2.434734 3.327576 5.058982 4.520796 3.052516 6.219879 5.204911 6.500010 6.975714 4.693415 3.803488 2.598054 3.203128 0.000000 11.344019 4.965090 5.098523 4.497490 5.519870 4.784944 3.488242 5.885167 4.226280 5.418135 2.180530 5.494626 7.125422 2.716433 1.094778 7.990000 5.658616 8.300781 8.764810 9.292081 9.710664 4.785092 9.934329 3.585570 6.352994 3.836526 4.788303 6.298089 5.356938 2.483910 6.483016 5.747263 6.977344 7.818713 4.415379 3.748168 2.999363 2.517896 1.767207 0.000000 10.395482 4.737965 4.102913 3.273362 4.881252 4.113587 2.768420 5.233171 3.673351 5.029293 2.185796 4.465325 6.630932 3.477126 1.094127 7.324234 4.957840 7.764748 7.858789 8.635958 8.719085 3.863476 9.061910 2.341398 5.425097 3.639500 3.907796 5.870537 5.316906 2.454440 5.535739 4.452802 6.746663 7.327387 4.320346 4.345183 3.781488 3.744483 1.770858 1.770610 0.000000 5.620539 3.118873 2.131107 3.234721 2.156570 3.584755 4.644637 4.760268 5.991400 5.925223 4.835084 2.838540 4.913521 5.576781 5.972740 4.406345 1.078813 3.755970 5.105325 3.925366 5.241712 3.159943 4.688355 4.747320 5.143741 6.755973 6.493398 6.872960 5.996126 4.006379 2.587973 3.760000 4.869601 5.994866 2.820674 5.195334 6.541795 5.927163 6.840931 6.404044 5.842790 0.000000 4.876496 3.000081 4.600465 5.931839 5.664567 3.769044 5.280265 3.763954 5.867684 4.903091 5.869867 3.943956 2.740640 5.925132 7.366894 2.150735 4.421768 1.084172 3.386748 2.142119 3.871232 6.400792 3.376768 5.892199 4.401272 6.656259 6.479940 5.518458 4.727334 5.578135 3.208037 4.824974 2.384780 3.574488 3.601172 5.033189 6.583287 6.559140 7.874952 7.947657 7.635594 3.606722 0.000000 4.874363 4.895508 5.356964 6.338753 7.353750 4.176875 5.321648 3.145305 5.216977 4.333164 6.735055 3.980308 2.728396 7.279670 7.826402 2.154893 6.102395 3.388195 1.085224 3.871237 2.139407 7.406971 3.376393 5.479242 2.559889 6.242659 5.074856 4.278951 5.014163 6.909708 3.440261 3.830793 3.765551 2.644489 5.742030 6.774907 7.502997 8.283906 7.932841 8.800744 7.814644 5.869494 4.289593 0.000000 2.873555 4.997288 5.370426 6.695729 6.030524 5.506402 7.062303 5.624164 7.828260 7.004756 7.726864 4.988635 4.693128 8.067142 9.118324 3.416650 4.904595 2.158106 3.869165 1.083110 3.405820 6.961269 2.152880 7.390260 5.901840 8.736967 8.248888 7.560466 7.035014 7.236573 3.965594 5.702729 4.700867 5.401149 5.394599 7.280191 8.817910 8.637868 9.739294 9.709973 9.153965 3.933833 2.472820 4.954334 0.000000 2.872869 6.316844 6.023781 7.050044 7.633856 5.787245 7.086081 5.224777 7.345948 6.613180 8.397025 5.009424 4.684043 9.104539 9.486099 3.418059 6.455842 3.870189 2.157168 3.405204 1.083066 7.888915 2.153987 7.056389 4.683556 8.419438 7.188902 6.704230 7.227624 8.300926 4.148777 4.879623 5.530975 4.834637 7.004412 8.574555 9.519905 10.007154 9.778459 10.413125 9.295311 6.073073 4.954285 2.469999 4.298166 0.000000 8.986008 5.462556 3.138171 2.102682 2.154378 5.219415 4.991687 6.698934 6.472263 7.338051 4.658529 4.495502 7.681414 5.956879 4.645476 7.631803 3.144403 7.523351 8.040070 7.817384 8.318894 1.079502 8.197569 4.423396 6.806135 6.917738 6.695586 8.312148 7.621047 3.838006 5.166977 4.694363 7.810356 8.659636 4.788679 6.348980 6.789564 6.002363 5.621429 4.814668 3.919231 4.174269 7.465575 8.382385 7.997627 8.851659 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3792857 0.1515526 0.1206394 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1121 RedAO= T EigKep= 1.23D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 9.77D-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= 1243 1243 1243 1243 1243 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40977287012 -1400.46776810653 -0.057995236414 -1400.46771216510 0.000055941434 -1400.46804895543 -0.000336790331 -1400.46807923196 -0.000030276528 -1400.46808306009 -0.000003828132 -1400.46808340952 -0.000000349429 -1400.46808343521 -0.000000025689 -1400.46808343958 -0.000000004372 -1400.46808344000 -0.000000000426 -1400.46808343997 0.000000000035 -1400.46808344008 -0.000000000116 -1400.46808344 12 1.394816219580e+03 -7.586583272818e+03 2.637215890317e+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. PT53839.400S Sun Sep 5 22:40:58 2021 GINC-DEPAZ12 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSRCONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4680834 RMSD=3.109e-09 Dipole=-1.2248162,1.387,-0.6975349 Quadrupole=-4.7728831,-4.2167501,8.9896332,-0.7032818,0.1081726,-0.235163 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5436521555 0.8773065445 -0.3331570115 0 -1.1912497127 0.3057472624 1.2967200452 0 -0.199840856 -2.0932916344 -0.0034778858 0 -0.9377596218 -3.1257282043 -0.4923967741 0 0.0994059154 -3.736570355 1.4179136854 0 -1.332955871 0.1371611842 -0.1222814889 0 -2.7502264926 -0.4054448435 -0.559463199 0 -1.2324131565 1.5524408545 -0.7597339658 0 -3.4558954965 0.7904900448 -1.2572040606 0 -2.6884892077 2.0323516063 -0.8008133433 0 -3.5869894324 -1.0897214427 0.5527583439 0 -0.1906473763 -0.7726122657 -0.6263297028 0 -0.2869470682 2.5583523149 -0.0767676724 0 -4.2577587676 -0.1265765334 1.546199368 0 -4.6456703191 -2.0040304998 -0.0811061569 0 1.1767264563 2.1870226085 -0.1234461724 0 0.4074341407 -2.4771262174 1.1343313344 0 1.8612436338 1.7830339056 1.0269113568 0 1.8743052786 2.1979064791 -1.3377269475 0 3.1968625757 1.3846336487 0.9756133512 0 3.2075607965 1.8025551853 -1.4134062748 0 -0.7241145663 -4.085280096 0.392046524 0 3.8521518829 1.3934227419 -0.2499733787 0 -2.5673981268 -1.1814326651 -1.3041614436 0 -0.897263829 1.4098025516 -1.7944724811 0 -4.5226647317 0.8409855857 -1.0326739106 0 -3.3656910664 0.6874147302 -2.3431531565 0 -2.8211617324 2.8920229338 -1.4633452592 0 -3.0027199326 2.333477904 0.2047416413 0 -2.9105971627 -1.7445079607 1.1181742428 0 0.772226346 -0.3240110844 -0.3917815345 0 -0.2598242903 -0.9126345097 -1.704572328 0 -0.6005536925 2.6975210235 0.9593148182 0 -0.4252369697 3.5198533039 -0.5835073083 0 -1.4432799056 -0.5095204112 1.7465077206 0 -3.548699012 0.5717935226 1.9921469098 0 -5.0455507057 0.4576828172 1.0612715058 0 -4.7288255994 -0.693432166 2.3557419083 0 -5.3410597076 -1.4280145853 -0.7013134734 0 -5.2335788733 -2.5126363205 0.6897520662 0 -4.1840867722 -2.7686160839 -0.7131377348 0 1.0526293217 -1.8226903469 1.6993758568 0 1.3418233939 1.7615813215 1.9783163798 0 1.3686349395 2.5124301896 -2.2449659491 0 3.7135010771 1.0694300566 1.8738667247 0 3.734609882 1.8124795613 -2.3595317179 0 -1.1696210313 -5.0633265794 0.2906891851