Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization ipconazole_RRS CONF1 octanol EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616151/Gau-10625.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616151/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/octanol/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RRS CONF1 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 1.7359 1.4069 0.97 1.3372 1.4515 1.333 1.3098 1.3139 1.3442 1.5511 1.551 1.5381 1.5349 1.5346 1.0989 1.5325 1.5263 1.0961 1.5368 1.0897 1.0935 1.0935 1.0907 1.5265 1.5284 1.0972 1.0902 1.0905 1.5064 1.0964 1.0932 1.0919 1.0883 1.0922 1.0935 1.0917 1.0905 1.3923 1.3929 1.079 1.3859 1.0832 1.387 1.0813 1.3841 1.0818 1.3849 1.0817 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.6499 121.0135 109.3158 129.2398 103.2295 102.8429 108.2746 112.7546 111.2242 100.9227 109.3881 113.6345 104.5887 118.9333 104.3859 113.2062 108.0498 106.9566 104.3547 120.9782 104.6337 110.2786 107.6756 108.1701 106.219 111.2772 110.4926 111.9277 110.7771 106.2194 106.1628 110.3183 110.9669 110.7531 112.5755 106.1284 114.0148 109.7344 108.6295 109.1425 108.2857 106.7743 114.8591 106.8824 106.7844 111.0642 109.9401 106.9202 118.9136 106.2635 109.7835 107.8023 108.7432 104.3265 110.1478 113.3269 111.1925 107.1971 107.3634 107.3473 111.1972 110.7772 112.5271 107.4141 107.6272 107.0551 119.0687 123.1248 117.7563 110.2536 123.0171 126.7275 121.7984 119.7056 118.4948 121.3567 120.5165 118.1262 118.9945 120.1796 120.8255 119.3418 119.9583 120.6998 114.353 121.8676 123.7786 119.5844 119.6837 120.7288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 158.8032 -90.4096 38.5858 173.7755 0.6447 53.8989 177.5797 -68.2645 -134.4808 -10.8 103.3558 -0.3546 179.1853 -172.7493 6.7906 -0.746 178.9405 -0.0951 -179.6137 0.5426 -179.137 158.2246 -74.25 44.8158 39.6324 167.1578 -73.7763 -80.4177 47.1077 166.1736 -155.7961 79.3903 -42.7955 -40.5027 -165.3163 72.4979 76.4653 -48.3482 -170.5341 -54.3894 -175.8175 66.051 -173.9461 64.6259 -53.5057 74.1365 -47.2916 -165.4232 -24.1277 -146.1765 96.0782 -155.0854 82.8658 -34.8794 86.6556 -35.3933 -153.1385 56.223 178.9898 -64.6192 179.5991 -57.6341 58.7569 -61.5088 61.258 177.649 26.39 -93.6573 149.0125 157.7633 37.716 -79.6142 -84.4189 155.5338 38.2036 -59.7538 178.5803 66.317 178.2343 56.5684 -55.6949 60.7216 -60.9443 -173.2076 -1.3981 118.3661 -122.9968 120.2359 -119.9999 -1.3628 -121.4193 -1.6551 116.9819 176.2484 -63.6736 57.3542 53.1591 173.2371 -65.7351 -62.718 57.3601 178.3878 -59.6192 -178.9902 61.2101 65.9857 -53.3853 -173.185 -177.1738 63.4552 -56.3445 150.8223 -31.8139 -88.288 89.0759 24.2568 -158.3793 178.9374 -1.4556 1.4321 -178.9608 -178.9113 1.3665 -1.515 178.7628 -0.21 179.5672 -179.8216 -0.0445 0.3821 -179.4808 -179.8893 0.2478 179.6697 -0.9831 -0.106 179.2412 -179.7539 0.8996 0.108 -179.2385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2207.6251553796 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.18D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.72D-07 NBFU= 655 Berny optimization. local minimum Step number 18 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00389 0.00408 0.00461 0.00553 0.00684 0.00802 0.01025 0.01198 0.01540 0.01648 0.01907 0.02119 0.02179 0.02217 0.02235 0.02262 0.02276 0.02286 0.02290 0.02305 0.02358 0.02623 0.02686 0.03223 0.03540 0.03708 0.03844 0.03956 0.04397 0.04773 0.04820 0.04944 0.05148 0.05246 0.05352 0.05360 0.05399 0.05423 0.05520 0.05614 0.05669 0.05719 0.05773 0.06308 0.06686 0.07013 0.07212 0.07299 0.07372 0.08252 0.09992 0.10308 0.10510 0.11366 0.13297 0.13796 0.15477 0.15664 0.15918 0.15954 0.15996 0.15998 0.16002 0.16002 0.16004 0.16005 0.16019 0.16026 0.16095 0.16224 0.17374 0.17761 0.19469 0.20451 0.21472 0.21896 0.22163 0.23274 0.23640 0.24004 0.24754 0.25006 0.25661 0.26258 0.27285 0.27910 0.28171 0.28784 0.29036 0.29190 0.29596 0.29771 0.30685 0.31762 0.32376 0.33811 0.33988 0.34097 0.34099 0.34206 0.34414 0.34420 0.34567 0.34598 0.34629 0.34694 0.34739 0.34764 0.34821 0.34838 0.34901 0.35330 0.35559 0.35732 0.35773 0.35850 0.36122 0.36199 0.36692 0.40495 0.41538 0.43145 0.43436 0.45997 0.47675 0.48007 0.48460 0.49669 0.52143 0.53830 0.55032 0.60381 0.63154 0.65252 -7.60987805e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.85111 1.91757 1.93554 1.93042 1.96841 1.86157 1.98282 1.92024 1.88816 1.90761 1.89146 1.86992 2.00804 1.86299 1.85973 1.92823 1.91178 1.88844 2.07522 1.85278 1.91232 1.87636 1.89914 1.83226 1.92271 1.96567 1.93104 1.88743 1.88152 1.87263 1.93125 1.92883 1.96179 1.87875 1.88315 1.87706 2.08038 2.14430 2.05781 1.92565 2.14335 2.21418 2.12472 2.08747 2.07085 2.11833 2.09879 2.06584 2.07165 2.10535 2.10609 2.07696 2.10299 2.10321 1.99388 2.12771 2.16154 2.08353 2.08296 2.11668 2.81188 -1.54293 0.70998 3.04101 0.01329 1.01078 -3.12654 -1.11161 -2.26995 -0.12408 1.89084 -0.01127 3.13268 -3.02685 0.11710 -0.01134 3.11881 0.00404 -3.14003 0.00489 -3.12501 2.74368 -1.30773 0.76290 0.68793 2.91971 -1.29284 -1.43213 0.79965 2.87028 -2.72201 1.37284 -0.75206 -0.71821 -2.90654 1.25174 1.34551 -0.84283 -2.96773 -0.97999 -3.09061 1.11394 -3.06084 1.11172 -0.96691 1.24928 -0.86134 -2.93998 -0.40419 -2.53616 1.68914 -2.69480 1.45643 -0.60147 1.51593 -0.61603 -2.67392 0.98833 3.13327 -1.11255 -3.13892 -0.99398 1.04337 -1.05184 1.09310 3.13046 0.48022 -1.60662 2.62293 2.77732 0.69049 -1.36315 -1.43728 2.75907 0.70544 -1.08380 3.08445 1.11455 3.06628 0.95134 -1.01856 1.00227 -1.11266 -3.08256 -0.04670 2.03170 -2.16847 2.07405 -2.13073 -0.04772 -2.13282 -0.05442 2.02860 3.11435 -1.06008 1.03563 0.96248 3.07124 -1.11624 -1.06981 1.03895 3.13465 -1.04030 -3.11962 1.06636 1.14823 -0.93109 -3.02829 -3.08903 1.11484 -0.98237 2.64587 -0.53657 -1.53433 1.56641 0.44124 -2.74120 3.11991 -0.04031 0.01714 3.14011 -3.12149 0.04286 -0.02025 -3.13909 -0.00117 3.12568 -3.12431 0.00253 0.00738 -3.12701 3.12663 -0.00775 3.12574 -0.01246 -0.00110 -3.13930 -3.12877 0.00943 0.00561 -3.13937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000489 0.000104 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.576338e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7713 1.4315 0.9712 1.3616 1.4648 1.343 1.3226 1.3276 1.3588 1.5609 1.5598 1.5436 1.5462 1.5435 1.0979 1.5409 1.5343 1.0952 1.5466 1.091 1.0946 1.0951 1.0925 1.5351 1.538 1.0979 1.0897 1.0891 1.5156 1.0986 1.0929 1.0951 1.0903 1.0954 1.0963 1.0946 1.0927 1.3991 1.3993 1.0788 1.393 1.0843 1.3938 1.082 1.3895 1.083 1.39 1.0831 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 109.1557 121.1355 109.1778 129.2978 103.1497 103.0934 108.0254 112.0561 110.5318 101.0856 110.0298 114.5491 104.3988 119.1142 103.6358 113.4836 108.4552 106.9912 104.1103 121.0156 103.7969 110.832 107.9331 108.3656 106.3606 111.0422 110.051 112.0516 110.6865 106.6948 106.0607 109.868 110.8986 110.6047 112.782 106.6609 113.6069 110.0214 108.184 109.2977 108.3726 107.1387 115.0508 106.7426 106.5544 110.4781 109.5377 108.2007 118.9027 106.1552 109.5673 107.508 108.8126 104.9803 110.1626 112.6245 110.6402 108.1428 107.8034 107.2936 110.6522 110.5138 112.4022 107.6447 107.8968 107.5481 119.196 122.86 117.9043 110.3318 122.8049 126.8632 121.7375 119.603 118.6511 121.3713 120.252 118.3642 118.6962 120.6279 120.6704 119.0008 120.4928 120.5051 114.2413 121.9084 123.847 119.3775 119.3445 121.2777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 161.1114 -88.4007 40.6811 174.2467 0.7727 57.9157 -179.1365 -63.6882 -130.0577 -7.1099 108.3384 -0.652 179.4845 -173.4304 6.7062 -0.6627 178.6943 0.2302 -179.9133 0.2897 -179.0531 157.2022 -74.9267 43.7123 39.4168 167.2879 -74.0732 -82.0536 45.8175 164.4564 -155.9597 78.6601 -43.0894 -41.15 -166.5303 71.7202 77.0922 -48.288 -170.0375 -56.1479 -177.0774 63.8244 -175.3725 63.6981 -55.4002 71.5791 -49.3504 -168.4486 -23.1608 -145.3137 96.7772 -154.4025 83.4446 -34.4645 86.8544 -35.2985 -153.2076 56.6296 179.5251 -63.7427 -179.8454 -56.9499 59.7823 -60.2639 62.6317 179.3638 27.5124 -92.0534 150.2817 159.1268 39.5609 -78.104 -82.3527 158.0814 40.4165 -62.0987 176.7233 63.8576 175.6843 54.5063 -58.3594 57.4261 -63.7519 -176.6176 -2.6731 116.4092 -124.2422 118.8377 -122.0799 -2.7313 -122.198 -3.1157 116.2329 178.441 -60.7353 59.3391 55.1487 175.9724 -63.9531 -61.2933 59.5305 179.6049 -59.6028 -178.7389 61.1 65.7904 -53.3458 -173.5068 -176.9865 63.8773 -56.2837 151.6011 -30.7406 -87.9064 89.7518 25.2851 -157.0567 178.7559 -2.3108 0.9817 179.915 -178.8465 2.4573 -1.1597 -179.8559 -0.067 179.0887 -179.0102 0.1456 0.4225 -179.1649 179.1426 -0.4448 179.0922 -0.7137 -0.0632 -179.8691 -179.2658 0.5402 0.3216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0640781161 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 6.378988 0.000000 6.373515 2.916523 0.000000 5.432225 2.758360 1.337210 0.000000 5.795862 4.795741 2.171579 2.230371 0.000000 7.130296 1.406924 2.519878 3.023953 4.614152 0.000000 8.561144 2.398742 3.847156 4.429658 6.006042 1.551103 0.000000 6.935267 2.464375 3.225521 3.823857 4.985658 1.551017 2.392341 0.000000 9.299454 3.651854 4.413873 5.298115 6.444579 2.441550 1.534897 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5.015797 6.311609 6.365484 5.772736 6.900518 3.858043 3.033405 2.942373 2.319378 0.000000 8.775202 4.469375 5.065962 5.955765 6.695650 3.369269 3.268398 2.183794 2.212318 1.092534 4.664214 4.217519 2.937111 5.843144 5.107316 4.320054 5.614538 5.425445 4.858871 6.699559 6.244359 6.813184 7.029428 3.434639 2.377208 2.379800 2.920240 1.754690 0.000000 9.896710 3.702624 4.119950 4.849200 6.191717 2.947518 2.155316 4.162554 2.805574 3.985023 1.097906 2.744898 5.375284 2.150476 2.136791 6.236926 5.095987 7.155239 6.543554 8.182115 7.644554 6.001154 8.380573 3.041612 4.680259 3.443448 2.468986 4.228537 4.920328 0.000000 8.259635 3.385666 2.062195 3.323128 3.910846 2.178764 2.813294 2.790635 2.856201 2.805418 3.327594 1.089725 3.299929 4.180891 4.572838 4.264826 2.632463 4.880535 5.084345 6.060801 6.225198 4.149464 6.629655 3.822178 3.799467 3.940127 2.603056 2.469649 3.879253 2.813113 0.000000 8.109962 2.728411 2.059307 2.741439 4.076878 2.166369 2.731275 3.528782 3.579598 3.975271 2.639564 1.089111 4.250937 2.880054 4.124260 4.781361 3.122026 5.435536 5.224085 6.350788 6.165354 3.829345 6.656413 3.624965 4.265516 4.566995 3.461485 4.009790 5.052582 2.186738 1.764955 0.000000 6.486860 4.247363 4.206650 4.811109 5.155126 3.564603 4.497517 2.121122 4.147000 2.669336 5.960475 4.171939 1.098602 6.723192 6.911222 2.122723 4.463467 2.981615 3.042501 4.237858 4.280697 5.290179 4.745816 4.674466 2.449169 4.737063 4.771744 2.753638 2.655615 6.131285 4.116273 5.235965 0.000000 6.499520 3.839368 2.719589 3.570007 3.601263 2.991053 4.190726 2.161432 3.996005 2.751884 5.405082 2.944337 1.092877 6.120929 6.579263 2.135383 2.769621 2.604310 3.405034 3.984768 4.552290 3.949708 4.763083 4.720111 3.052854 4.888924 4.308412 2.402194 3.320199 5.307027 2.812483 4.026962 1.738391 0.000000 5.690194 0.971237 2.466303 1.998845 4.098630 1.976128 3.257123 2.883454 4.410159 4.231666 3.954292 2.484203 3.305738 3.675844 5.367038 3.025343 3.706668 3.887031 2.828923 4.461315 3.561867 3.210784 4.301809 3.408091 3.075279 5.228886 4.952058 4.665237 5.026700 4.267438 3.504915 2.801952 4.310556 3.695370 0.000000 10.171857 4.102892 5.396636 5.533745 7.364646 4.218378 3.516893 5.658896 4.750629 5.924506 2.171400 4.331037 6.909448 1.095144 2.705371 7.365422 6.579100 8.321783 7.240968 9.059689 8.064054 6.754634 8.922797 3.769917 5.828754 5.129895 4.765473 6.412503 6.768197 2.493013 4.881330 3.494761 7.756162 7.064730 4.643117 0.000000 8.439535 2.546598 3.873681 3.834250 5.811374 2.922831 2.870574 4.454491 4.311254 5.092163 2.198464 3.032067 5.512036 1.090319 3.478492 5.769080 5.140026 6.655924 5.642622 7.324545 6.403730 5.088259 7.191436 3.190489 4.681887 4.955232 4.504406 5.555252 6.008156 2.515541 3.862542 2.306373 6.454567 5.689209 2.927659 1.769677 0.000000 9.134281 3.065319 5.254054 5.243475 7.303382 3.506552 2.832112 4.768885 4.272158 5.266953 2.177642 4.219263 6.080673 1.095413 2.784542 6.416395 6.565158 7.529784 6.045366 8.209994 6.855590 6.550598 7.889127 2.596791 4.643554 4.542660 4.692859 5.993476 5.962931 3.068126 4.923775 3.736021 6.847121 6.494207 3.790120 1.769986 1.760344 0.000000 10.899629 4.588981 6.446295 6.915505 8.637215 4.254920 2.769010 5.021626 3.347021 4.753064 2.180938 5.063559 6.547622 2.801242 1.096293 7.376246 7.598812 8.619990 7.235511 9.578945 8.339312 8.211778 9.433743 2.530952 4.885596 3.025332 3.666161 5.519730 5.182217 3.058890 5.263905 4.800920 7.017856 6.928575 5.504397 3.109145 3.818725 2.633086 0.000000 11.683394 5.264244 6.507702 7.049620 8.624273 4.830926 3.482694 5.878662 4.027763 5.533137 2.177908 5.124078 7.318271 2.697436 1.094585 8.175782 7.567763 9.272856 8.203217 10.249130 9.279790 8.286837 10.232236 3.730797 6.023870 3.977192 3.870915 6.036849 6.168261 2.498984 5.229273 4.561851 7.921397 7.465688 6.035940 2.433441 3.705686 3.066939 1.768457 0.000000 11.430543 5.107803 6.189090 6.968946 8.320232 4.296049 2.805726 4.945754 2.687470 4.231069 2.200060 4.724824 6.387063 3.476875 1.092713 7.476931 7.133723 8.613038 7.664297 9.734183 8.894974 8.168682 9.840169 3.149331 5.132529 2.426596 2.503916 4.722537 4.725487 2.476617 4.562653 4.512798 6.810008 6.526397 5.937149 3.698586 4.350085 3.814839 1.769785 1.764477 0.000000 7.597837 4.901653 2.130178 3.232361 2.155175 4.084676 5.195411 4.254138 5.175969 4.552431 5.760049 2.866680 3.745314 6.328587 7.075416 4.255230 1.078847 4.088619 5.431164 5.136556 6.266137 3.160965 6.122299 6.082037 5.300543 6.240676 4.931849 3.854296 5.432704 5.178332 2.521118 3.493234 4.502159 2.770053 4.520953 6.978953 5.707697 7.067659 7.761472 7.663458 7.060148 0.000000 4.871701 5.057094 3.590945 3.784076 3.052510 4.770658 6.218099 4.136236 6.292512 5.057074 7.350208 4.574411 2.701390 7.732496 8.668609 2.152253 3.157192 1.084315 3.384693 2.136467 3.864433 3.426889 3.371455 6.620315 4.722417 7.178197 6.626955 4.745705 5.483011 7.254949 4.715263 5.517875 3.082482 2.364928 4.499968 8.667684 7.056286 8.045561 8.972000 9.499698 8.752399 3.479389 0.000000 4.867529 2.733205 4.423897 4.170452 5.615134 3.297192 4.309784 2.789152 4.965060 4.223806 5.581116 4.436972 2.787839 5.636771 6.633071 2.157420 5.298385 3.386709 1.082006 3.869098 2.132241 4.941638 3.371124 3.953946 2.213074 5.462564 5.862875 4.885907 4.444314 6.143971 5.095275 5.146306 3.197540 3.777637 2.748229 6.716049 5.248009 5.359991 6.428907 7.544715 7.008295 5.920349 4.291783 0.000000 2.876688 6.128922 5.080942 4.588140 4.016317 6.374053 7.907717 5.962929 8.305468 7.174579 8.952285 6.281746 4.671024 8.969178 10.352584 3.418819 4.777752 2.156506 3.870351 1.083045 3.403955 3.871871 2.153801 8.128582 6.266996 9.164839 8.748960 7.051021 7.572562 8.969459 6.716390 7.037929 5.053915 4.660901 5.355668 9.884861 8.139358 9.139349 10.545624 11.128136 10.624887 5.415237 2.464712 4.952098 0.000000 2.873480 4.401186 5.694753 4.906617 6.190233 5.351967 6.505023 5.112446 7.341971 6.605457 7.558134 6.175220 4.714775 7.231365 8.709747 3.415794 6.394209 3.863349 2.155941 3.402846 1.083133 5.257446 2.152587 6.143982 4.666556 7.884081 8.177055 7.139045 6.849766 8.088749 6.981719 6.743349 5.118623 5.508389 3.989183 8.218283 6.624473 6.883851 8.477630 9.504411 9.231740 7.226180 4.947539 2.457562 4.297404 0.000000 4.666475 4.692907 3.142810 2.102923 2.154967 5.126788 6.588305 5.666538 7.414068 6.883773 7.053417 4.491396 5.072857 6.704922 8.587500 4.222215 3.146798 3.694096 4.558986 3.533306 4.432729 1.079003 3.923745 7.029446 6.196531 8.420566 7.617208 6.775773 7.712931 6.887770 5.201773 4.730739 6.030878 4.842088 3.743525 7.367672 5.677580 7.106266 8.974211 9.078466 9.067211 4.175393 3.922983 5.304710 3.661155 5.112920 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4457988 0.1409128 0.1342062 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2167.2559792232 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 -0.0605948763 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 2208.2637716713 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 -0.0669907233 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 2172.4113787917 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 -0.0617729756 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 2168.1109458909 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 -0.0607713939 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 2175.3875386305 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 -0.0618877409 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 2170.8731700226 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 -0.0618550777 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 2180.6868887095 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 -0.0625959762 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 2190.7699978074 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 -0.0637634976 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 2186.2200956406 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 -0.0631927893 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 2186.3136002622 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 -0.0632251327 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 2187.3676051755 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 -0.0633382350 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 2187.3756297522 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 -0.0633310769 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 2187.2017200685 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 -0.0633016158 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 2187.1163553514 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 -0.0632958832 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 2187.0995586403 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 -0.0632957086 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 2187.1726813521 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 -0.0632999390 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 2187.0769077153 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 -0.0632938691 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= 1.24D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.31D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75479837774 -1400.01997867229 -0.265180294553 -1400.36992650825 -0.349947835957 -1400.38555180998 -0.015625301735 -1400.39757891029 -0.012027100307 -1400.39797832733 -0.000399417041 -1400.39804277736 -0.000064450026 -1400.39804590517 -0.000003127817 -1400.39804624555 -0.000000340376 -1400.39804629165 -0.000000046098 -1400.39804629500 -0.000000003350 -1400.39804629537 -0.000000000373 -1400.39804629531 0.000000000063 -1400.39804629523 0.000000000079 -1400.39804629551 -0.000000000285 -1400.39804630 15 1.395728815601e+03 -7.694519784215e+03 2.690838064946e+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. -2.28668777e+00 1.32565626e-01 1.71720249e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013000613 -0.001334822 0.007562588 0.004208751 0.002958079 0.012311555 -0.009862301 0.003742120 -0.005854937 0.000899876 0.005148945 0.017804400 0.011359663 -0.007840044 -0.007169352 -0.005917748 -0.000744802 -0.008531675 -0.002524560 0.001565062 0.002163229 0.002204664 0.003947629 -0.001190346 -0.004742876 0.001267421 -0.003010269 -0.001084654 0.001929348 -0.004565369 -0.001066188 -0.001745080 0.000025880 -0.007403989 -0.003402759 -0.001301232 0.000504073 -0.000606896 -0.003036307 0.001286427 -0.002379479 0.003567982 -0.004842306 0.001058800 -0.000496909 -0.000994708 0.000783824 -0.001677446 -0.008704849 -0.002439547 -0.014721589 0.000050421 -0.001859849 -0.004468178 -0.003335676 0.003696128 0.001770926 0.003518297 -0.002561618 -0.003273894 -0.000678620 0.002687577 0.004506688 0.014846248 -0.004808438 0.009621247 -0.006172884 0.000879148 -0.003867819 0.001246043 -0.000696826 0.000437928 0.000092438 -0.001051524 0.001305917 -0.000644964 0.000777880 0.000341915 -0.000158933 -0.001252451 -0.000038239 0.000445805 -0.001092295 -0.000453787 0.000205074 0.001455197 -0.000335477 0.000615431 -0.000337082 -0.000599132 0.000714721 0.001385911 -0.000054414 0.000992686 0.000820222 0.001053422 0.000271783 0.001635875 -0.000669804 -0.000378902 -0.001097996 0.000477339 0.001850595 -0.001162997 0.000063516 -0.002108339 -0.001251286 0.000770581 0.002127747 0.000126616 -0.001140392 0.000446467 0.002030370 0.000614825 0.000680462 0.001631199 0.001116650 -0.000973533 -0.001429897 0.001220352 -0.000391068 0.000396740 -0.001536071 -0.000394735 0.000552607 0.000087791 -0.000529222 -0.000795946 -0.000580915 -0.001094507 -0.000348332 0.000093123 0.001070464 -0.000650612 0.000222124 0.000828006 0.000278732 0.001112633 0.000538808 0.000135151 0.000320942 0.017804400 0.004067024 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40143282177 -1400.40144749036 -0.000014668596 -1400.40144759906 -0.000000108697 -1400.40144764530 -0.000000046236 -1400.40144765249 -0.000000007191 -1400.40144765324 -0.000000000751 -1400.40144765321 0.000000000026 -1400.40144765324 -0.000000000026 -1400.40144765323 0.000000000013 -1400.40144765 9 1.395095906500e+03 -7.652889535456e+03 2.670384454051e+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) PT209180.300S Tue Aug 31 15:02:02 2021 -2.40528578e+00 2.93207358e-01 1.74140750e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.4014477 1.951E-9 5.502E-6 -4.7964416,0.6377283,4.1587134,1.9398718,3.9827914,-0.0019379 C01 [X(C18H24Cl1N3O1)] -2.4232375 0.1471102 -1.7349781 0.000002373 0.000004136 -0.000008410 0.000008860 0.000001408 -0.000001079 -0.000004855 -0.000012155 0.000012608 0.000006772 0.000028824 -0.000010684 0.000009758 0.000006980 -0.000008002 -0.000002303 -0.000006451 0.000002585 -0.000002901 -0.000000730 0.000001983 0.000002291 0.000006573 -0.000007034 -0.000002403 -0.000003356 -0.000001427 -0.000002831 -0.000006408 0.000006116 0.000000608 0.000000391 0.000003645 0.000003513 0.000004247 0.000004660 -0.000011554 0.000000071 0.000000649 0.000003353 0.000002843 0.000002552 0.000003779 -0.000002961 0.000005709 0.000000980 0.000002479 -0.000002760 -0.000002971 0.000002233 -0.000012793 0.000000017 -0.000001306 -0.000006827 -0.000003877 0.000001325 -0.000006469 -0.000003387 0.000001978 -0.000009425 0.000001745 0.000003005 -0.000005381 -0.000002953 -0.000024186 0.000013364 0.000003904 0.000004861 -0.000002253 0.000000477 -0.000000474 0.000001852 -0.000001605 -0.000001115 -0.000000083 -0.000003687 -0.000001340 0.000004356 -0.000003072 -0.000002235 0.000004234 -0.000004154 -0.000001882 -0.000000342 -0.000005486 -0.000001007 -0.000000814 0.000001395 -0.000001848 0.000005146 -0.000000544 -0.000005247 0.000003520 0.000000129 0.000000192 0.000003133 -0.000000559 0.000000911 -0.000003234 -0.000003285 -0.000005151 -0.000004694 -0.000001461 0.000001364 0.000001983 0.000003958 -0.000001841 0.000007515 0.000005261 -0.000001792 0.000003617 0.000004238 0.000000935 0.000004264 0.000000706 -0.000000334 0.000005562 0.000001158 -0.000003043 0.000007928 -0.000001350 -0.000002057 0.000005207 -0.000000848 -0.000000769 0.000001233 -0.000001917 0.000001183 -0.000002646 -0.000000116 0.000002336 -0.000003319 -0.000001135 0.000001795 -0.000007083 0.000000286 0.000004326 -0.000005494 0.000003695 0.000003291 -0.000003169 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-DEPAZ06 PAULAPLA Optimization ipconazole_RRS CONF1 octanol EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RRS CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7713 1.4315 0.9712 1.3616 1.4648 1.343 1.3226 1.3276 1.3588 1.5609 1.5598 1.5436 1.5462 1.5435 1.0979 1.5409 1.5343 1.0952 1.5466 1.091 1.0946 1.0951 1.0925 1.5351 1.538 1.0979 1.0897 1.0891 1.5156 1.0986 1.0929 1.0951 1.0903 1.0954 1.0963 1.0946 1.0927 1.3991 1.3993 1.0788 1.393 1.0843 1.3938 1.082 1.3895 1.083 1.39 1.0831 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 109.1557 121.1355 109.1778 129.2978 103.1497 103.0934 108.0254 112.0561 110.5318 101.0856 110.0298 114.5491 104.3988 119.1142 103.6358 113.4836 108.4552 106.9912 104.1103 121.0156 103.7969 110.832 107.9331 108.3656 106.3606 111.0422 110.051 112.0516 110.6865 106.6948 106.0607 109.868 110.8986 110.6047 112.782 106.6609 113.6069 110.0214 108.184 109.2977 108.3726 107.1387 115.0508 106.7426 106.5544 110.4781 109.5377 108.2007 118.9027 106.1552 109.5673 107.508 108.8126 104.9803 110.1626 112.6245 110.6402 108.1428 107.8034 107.2936 110.6522 110.5138 112.4022 107.6447 107.8968 107.5481 119.196 122.86 117.9043 110.3318 122.8049 126.8632 121.7375 119.603 118.6511 121.3713 120.252 118.3642 118.6962 120.6279 120.6704 119.0008 120.4928 120.5051 114.2413 121.9084 123.847 119.3775 119.3445 121.2777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 161.1114 -88.4007 40.6811 174.2467 0.7727 57.9157 -179.1365 -63.6882 -130.0577 -7.1099 108.3384 -0.652 179.4845 -173.4304 6.7062 -0.6627 178.6943 0.2302 -179.9133 0.2897 -179.0531 157.2022 -74.9267 43.7123 39.4168 167.2879 -74.0732 -82.0536 45.8175 164.4564 -155.9597 78.6601 -43.0894 -41.15 -166.5303 71.7202 77.0922 -48.288 -170.0375 -56.1479 -177.0774 63.8244 -175.3725 63.6981 -55.4002 71.5791 -49.3504 -168.4486 -23.1608 -145.3137 96.7772 -154.4025 83.4446 -34.4645 86.8544 -35.2985 -153.2076 56.6296 179.5251 -63.7427 -179.8454 -56.9499 59.7823 -60.2639 62.6317 179.3638 27.5124 -92.0534 150.2817 159.1268 39.5609 -78.104 -82.3527 158.0814 40.4165 -62.0987 176.7233 63.8576 175.6843 54.5063 -58.3594 57.4261 -63.7519 -176.6176 -2.6731 116.4092 -124.2422 118.8377 -122.0799 -2.7313 -122.198 -3.1157 116.2329 178.441 -60.7353 59.3391 55.1487 175.9724 -63.9531 -61.2933 59.5305 179.6049 -59.6028 -178.7389 61.1 65.7904 -53.3458 -173.5068 -176.9865 63.8773 -56.2837 151.6011 -30.7406 -87.9064 89.7518 25.2851 -157.0567 178.7559 -2.3108 0.9817 179.915 -178.8465 2.4573 -1.1597 -179.8559 -0.067 179.0887 -179.0102 0.1456 0.4225 -179.1649 179.1426 -0.4448 179.0922 -0.7137 -0.0632 -179.8691 -179.2658 0.5402 0.3216 -179.8724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00208 0.00259 0.00328 0.00379 0.00619 0.00681 0.00752 0.00962 0.01134 0.01547 0.01704 0.01730 0.01794 0.01983 0.02075 0.02109 0.02209 0.02435 0.02539 0.02611 0.02836 0.02853 0.03587 0.03644 0.03664 0.03858 0.03912 0.04031 0.04072 0.04209 0.04227 0.04268 0.04358 0.04402 0.04479 0.04539 0.04588 0.04728 0.04748 0.04937 0.05201 0.05582 0.05862 0.06262 0.06344 0.06654 0.06904 0.07282 0.07359 0.07860 0.08609 0.08736 0.09765 0.10374 0.10971 0.11251 0.11545 0.11732 0.11871 0.11917 0.12232 0.12621 0.12749 0.13410 0.13933 0.14269 0.14558 0.15004 0.15091 0.16269 0.16760 0.17524 0.17876 0.18513 0.19017 0.19087 0.19383 0.19935 0.20326 0.20769 0.22393 0.22862 0.23200 0.24100 0.24688 0.25072 0.25502 0.25883 0.26340 0.26969 0.27501 0.28718 0.28925 0.29556 0.29627 0.31138 0.31767 0.32018 0.32334 0.32412 0.32621 0.32704 0.32774 0.32813 0.32842 0.33160 0.33390 0.33463 0.33748 0.33796 0.34117 0.34133 0.34247 0.34862 0.35329 0.35607 0.35918 0.36079 0.36334 0.36772 0.37010 0.37263 0.38896 0.40849 0.41041 0.42030 0.45956 0.46209 0.46269 0.48037 0.50238 0.50724 0.57015 0.64659 Angle between quadratic step and forces= 62.12 degrees. 1 2 0.00013814 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34721 2.70523 1.83537 2.57304 2.76799 2.53797 2.49943 2.50874 2.56780 2.94959 2.94758 2.91691 2.92182 2.91675 2.07477 2.91183 2.89949 2.06969 2.92272 2.06173 2.06856 2.06945 2.06459 2.90100 2.90632 2.07474 2.05928 2.05812 2.86415 2.07606 2.06524 2.06952 2.06040 2.07003 2.07169 2.06847 2.06493 2.64399 2.64435 2.03873 2.63232 2.04906 2.63396 2.04469 2.62571 2.04666 2.62666 2.04683 2.03902 1.90513 2.11421 1.90551 2.25667 1.80030 1.79932 1.88540 1.95575 1.92914 1.76428 1.92038 1.99926 1.82210 2.07893 1.80879 1.98066 1.89290 1.86735 1.81707 2.11212 1.81160 1.93438 1.88379 1.89134 1.85634 1.93805 1.92075 1.95567 1.93184 1.86218 1.85111 1.91756 1.93555 1.93042 1.96842 1.86158 1.98281 1.92024 1.88817 1.90760 1.89146 1.86992 2.00802 1.86301 1.85972 1.92821 1.91179 1.88846 2.07524 1.85276 1.91231 1.87637 1.89914 1.83225 1.92270 1.96567 1.93104 1.88745 1.88152 1.87263 1.93125 1.92883 1.96179 1.87875 1.88315 1.87707 2.08036 2.14431 2.05782 1.92565 2.14335 2.21418 2.12472 2.08747 2.07085 2.11833 2.09879 2.06585 2.07164 2.10535 2.10610 2.07695 2.10300 2.10321 1.99389 2.12770 2.16154 2.08353 2.08295 2.11670 2.81192 -1.54288 0.71002 3.04118 0.01349 1.01082 -3.12652 -1.11157 -2.26994 -0.12409 1.89086 -0.01138 3.13260 -3.02693 0.11704 -0.01157 3.11880 0.00402 -3.14008 0.00506 -3.12507 2.74370 -1.30772 0.76292 0.68795 2.91972 -1.29282 -1.43211 0.79967 2.87031 -2.72201 1.37288 -0.75205 -0.71820 -2.90650 1.25175 1.34551 -0.84279 -2.96771 -0.97997 -3.09058 1.11395 -3.06083 1.11174 -0.96692 1.24929 -0.86133 -2.93998 -0.40423 -2.53620 1.68908 -2.69483 1.45638 -0.60152 1.51590 -0.61608 -2.67398 0.98837 3.13330 -1.11252 -3.13889 -0.99396 1.04340 -1.05180 1.09313 3.13049 0.48018 -1.60663 2.62291 2.77729 0.69047 -1.36317 -1.43733 2.75904 0.70540 -1.08383 3.08440 1.11452 3.06627 0.95131 -1.01856 1.00227 -1.11268 -3.08256 -0.04665 2.03172 -2.16843 2.07411 -2.13070 -0.04767 -2.13276 -0.05438 2.02865 3.11438 -1.06003 1.03566 0.96253 3.07130 -1.11619 -1.06977 1.03900 3.13470 -1.04026 -3.11958 1.06640 1.14826 -0.93106 -3.02826 -3.08900 1.11487 -0.98234 2.64594 -0.53653 -1.53426 1.56646 0.44131 -2.74116 3.11988 -0.04033 0.01713 3.14011 -3.12146 0.04289 -0.02024 -3.13908 -0.00117 3.12569 -3.12432 0.00254 0.00737 -3.12702 3.12663 -0.00776 3.12575 -0.01246 -0.00110 -3.13931 -3.12878 0.00943 0.00561 -3.13937 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00025 -0.00025 -0.00026 -0.00020 -0.00017 0.00002 0.00007 0.00002 -0.00001 0.00003 -0.00001 0.00009 0.00008 0.00012 0.00011 0.00019 0.00001 0.00002 0.00004 -0.00014 0.00005 -0.00006 -0.00004 -0.00006 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00005 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00003 0.00002 0.00004 0.00005 0.00002 0.00005 0.00004 0.00001 0.00004 0.00003 -0.00000 0.00003 0.00005 0.00007 0.00008 0.00004 0.00005 0.00006 0.00004 0.00006 0.00007 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00003 0.00010 0.00012 0.00009 0.00010 0.00012 0.00009 0.00007 0.00008 0.00005 -0.00005 -0.00003 -0.00006 -0.00008 -0.00006 -0.00008 -0.00007 -0.00005 -0.00008 -0.00004 -0.00006 -0.00004 -0.00005 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00015 -0.00013 -0.00015 -0.00012 -0.00014 -0.00011 0.00005 0.00003 0.00002 0.00001 -0.00005 -0.00004 -0.00002 -0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00003 0.00002 0.00001 -0.00000 3.34721 2.70524 1.83537 2.57303 2.76800 2.53799 2.49944 2.50876 2.56781 2.94961 2.94760 2.91689 2.92183 2.91676 2.07477 2.91183 2.89948 2.06968 2.92272 2.06174 2.06856 2.06945 2.06460 2.90101 2.90632 2.07474 2.05928 2.05812 2.86417 2.07606 2.06526 2.06953 2.06041 2.07003 2.07170 2.06847 2.06493 2.64399 2.64435 2.03872 2.63232 2.04905 2.63397 2.04469 2.62572 2.04666 2.62666 2.04683 2.03902 1.90515 2.11420 1.90552 2.25667 1.80031 1.79933 1.88540 1.95573 1.92914 1.76428 1.92039 1.99927 1.82212 2.07893 1.80877 1.98067 1.89289 1.86735 1.81706 2.11209 1.81158 1.93441 1.88380 1.89135 1.85634 1.93803 1.92077 1.95567 1.93186 1.86217 1.85112 1.91757 1.93555 1.93042 1.96840 1.86157 1.98282 1.92025 1.88816 1.90760 1.89146 1.86992 2.00805 1.86300 1.85971 1.92823 1.91178 1.88843 2.07522 1.85279 1.91232 1.87635 1.89914 1.83226 1.92271 1.96568 1.93104 1.88743 1.88152 1.87263 1.93125 1.92883 1.96180 1.87875 1.88315 1.87706 2.08038 2.14430 2.05781 1.92564 2.14335 2.21419 2.12472 2.08747 2.07085 2.11833 2.09880 2.06584 2.07165 2.10535 2.10609 2.07696 2.10299 2.10322 1.99388 2.12771 2.16153 2.08353 2.08297 2.11668 2.81168 -1.54314 0.70976 3.04098 0.01332 1.01084 -3.12646 -1.11155 -2.26995 -0.12406 1.89085 -0.01129 3.13267 -3.02681 0.11715 -0.01137 3.11881 0.00404 -3.14004 0.00491 -3.12502 2.74363 -1.30776 0.76287 0.68791 2.91970 -1.29286 -1.43216 0.79963 2.87025 -2.72199 1.37288 -0.75202 -0.71819 -2.90650 1.25178 1.34554 -0.84277 -2.96768 -0.97992 -3.09057 1.11399 -3.06079 1.11175 -0.96688 1.24932 -0.86133 -2.93995 -0.40418 -2.53613 1.68916 -2.69479 1.45644 -0.60146 1.51594 -0.61602 -2.67391 0.98832 3.13326 -1.11256 -3.13892 -0.99398 1.04338 -1.05183 1.09310 3.13046 0.48021 -1.60663 2.62293 2.77729 0.69045 -1.36318 -1.43729 2.75906 0.70543 -1.08373 3.08452 1.11461 3.06637 0.95144 -1.01847 1.00234 -1.11260 -3.08251 -0.04670 2.03169 -2.16849 2.07403 -2.13075 -0.04776 -2.13283 -0.05443 2.02857 3.11434 -1.06009 1.03562 0.96248 3.07123 -1.11625 -1.06981 1.03894 3.13465 -1.04032 -3.11964 1.06634 1.14821 -0.93111 -3.02831 -3.08905 1.11481 -0.98239 2.64578 -0.53665 -1.53440 1.56635 0.44116 -2.74127 3.11993 -0.04030 0.01715 3.14012 -3.12151 0.04284 -0.02026 -3.13909 -0.00117 3.12566 -3.12431 0.00253 0.00738 -3.12700 3.12663 -0.00775 3.12572 -0.01247 -0.00111 -3.13930 -3.12875 0.00944 0.00562 -3.13937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000632 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.509290e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7713 1.4315 0.9712 1.3616 1.4648 1.343 1.3226 1.3276 1.3588 1.5609 1.5598 1.5436 1.5462 1.5435 1.0979 1.5409 1.5343 1.0952 1.5466 1.091 1.0946 1.0951 1.0925 1.5351 1.538 1.0979 1.0897 1.0891 1.5156 1.0986 1.0929 1.0951 1.0903 1.0954 1.0963 1.0946 1.0927 1.3991 1.3993 1.0788 1.393 1.0843 1.3938 1.082 1.3895 1.083 1.39 1.0831 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 109.1557 121.1355 109.1778 129.2978 103.1497 103.0934 108.0254 112.0561 110.5318 101.0856 110.0298 114.5491 104.3988 119.1142 103.6358 113.4836 108.4552 106.9912 104.1103 121.0156 103.7969 110.832 107.9331 108.3656 106.3606 111.0422 110.051 112.0516 110.6865 106.6948 106.0607 109.868 110.8986 110.6047 112.782 106.6609 113.6069 110.0214 108.184 109.2977 108.3726 107.1387 115.0508 106.7426 106.5544 110.4781 109.5377 108.2007 118.9027 106.1552 109.5673 107.508 108.8126 104.9803 110.1626 112.6245 110.6402 108.1428 107.8034 107.2936 110.6522 110.5138 112.4022 107.6447 107.8968 107.5481 119.196 122.86 117.9043 110.3318 122.8049 126.8632 121.7375 119.603 118.6511 121.3713 120.252 118.3642 118.6962 120.6279 120.6704 119.0008 120.4928 120.5051 114.2413 121.9084 123.847 119.3775 119.3445 121.2777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 161.1114 -88.4007 40.6811 174.2467 0.7727 57.9157 -179.1365 -63.6882 -130.0577 -7.1099 108.3384 -0.652 179.4845 -173.4304 6.7062 -0.6627 178.6943 0.2302 -179.9133 0.2897 -179.0531 157.2022 -74.9267 43.7123 39.4168 167.2879 -74.0732 -82.0536 45.8175 164.4564 -155.9597 78.6601 -43.0894 -41.15 -166.5303 71.7202 77.0922 -48.288 -170.0375 -56.1479 -177.0774 63.8244 -175.3725 63.6981 -55.4002 71.5791 -49.3504 -168.4486 -23.1608 -145.3137 96.7772 -154.4025 83.4446 -34.4645 86.8544 -35.2985 -153.2076 56.6296 179.5251 -63.7427 -179.8454 -56.9499 59.7823 -60.2639 62.6317 179.3638 27.5124 -92.0534 150.2817 159.1268 39.5609 -78.104 -82.3527 158.0814 40.4165 -62.0987 176.7233 63.8576 175.6843 54.5063 -58.3594 57.4261 -63.7519 -176.6176 -2.6731 116.4092 -124.2422 118.8377 -122.0799 -2.7313 -122.198 -3.1157 116.2329 178.441 -60.7353 59.3391 55.1487 175.9724 -63.9531 -61.2933 59.5305 179.6049 -59.6028 -178.7389 61.1 65.7904 -53.3458 -173.5068 -176.9865 63.8773 -56.2837 151.6011 -30.7406 -87.9064 89.7518 25.2851 -157.0567 178.7559 -2.3108 0.9817 179.915 -178.8465 2.4573 -1.1597 -179.8559 -0.067 179.0887 -179.0102 0.1456 0.4225 -179.1649 179.1426 -0.4448 179.0922 -0.7137 -0.0632 -179.8691 -179.2658 0.5402 0.3216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2187.0769077153 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 -0.0632938691 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.426670 0.000000 6.534106 2.946679 0.000000 5.595846 2.825179 1.361597 0.000000 6.007619 4.843688 2.192077 2.252017 0.000000 7.215056 1.431544 2.538258 3.090006 4.642446 0.000000 8.629345 2.422482 3.882232 4.504813 6.053648 1.560854 0.000000 6.986184 2.481781 3.238877 3.886731 4.981215 1.559790 2.409447 0.000000 9.371222 3.682212 4.455492 5.380284 6.482790 2.455020 1.546162 2.466783 0.000000 8.444209 3.705501 4.081997 5.037844 5.835393 2.445221 2.475864 1.540875 1.546637 0.000000 9.609085 3.210248 4.427338 4.978684 6.593866 2.676367 1.543480 3.874213 2.583583 3.839187 0.000000 7.530101 2.445788 1.464756 2.462098 3.619677 1.543560 2.543470 2.610773 3.141042 3.147495 3.043710 0.000000 6.082334 3.338217 3.147786 3.727531 4.257926 2.693233 3.875319 1.534343 3.817164 2.531814 5.248606 3.192771 0.000000 9.261587 3.051988 4.638814 4.781376 6.694882 3.200139 2.576188 4.623958 3.959350 5.009212 1.535143 3.541241 5.886960 0.000000 10.944732 4.530232 5.912319 6.508736 8.079901 3.986763 2.524497 4.892245 3.013202 4.514787 1.537956 4.485240 6.366867 2.506486 0.000000 4.567430 3.390378 3.333720 3.351297 3.972440 3.363946 4.759008 2.626659 5.070629 3.945751 6.036256 3.839958 1.515645 6.329954 7.277045 0.000000 6.738751 4.239646 1.343036 2.204344 1.327571 3.704174 4.999587 4.054875 5.281481 4.697973 5.559135 2.537940 3.546134 5.890650 6.988452 3.728105 0.000000 4.026850 4.472135 3.605560 3.508128 3.397343 4.451173 5.932819 3.850243 6.199486 5.023630 7.102970 4.526409 2.514681 7.343469 8.426971 1.399139 3.546749 0.000000 4.030022 3.140653 4.087124 3.743768 4.893022 3.623973 4.890847 3.093711 5.478615 4.566705 6.132946 4.444843 2.560632 6.183080 7.317016 1.399330 4.761156 2.397552 0.000000 2.735448 5.178645 4.503270 4.012096 3.915273 5.471669 6.981024 5.027471 7.421430 6.316345 8.078581 5.564239 3.812079 8.103153 9.443962 2.438922 4.449136 1.392963 2.787320 0.000000 2.735407 4.067313 4.897402 4.216741 5.274230 4.812568 6.108285 4.466551 6.822905 5.954469 7.228590 5.494131 3.841013 7.053717 8.455526 2.435489 5.472848 2.780221 1.393831 2.422407 0.000000 5.233121 4.088289 2.103027 1.322641 1.358819 4.281449 5.739127 4.829523 6.464754 5.941769 6.233915 3.507106 4.290446 6.062075 7.764193 3.705103 2.103843 3.332143 4.264473 3.591589 4.473451 0.000000 1.771268 4.987388 5.058333 4.321531 4.831953 5.601533 7.035651 5.256063 7.670380 6.689856 8.113733 5.964486 4.311167 7.953329 9.436511 2.796275 5.321641 2.393672 2.398610 1.389468 1.389966 4.151459 0.000000 8.526817 2.451825 4.615078 5.018383 6.743500 2.109431 1.097921 2.660412 2.161208 2.922896 2.139668 3.426051 4.163770 2.786013 2.740770 4.888249 5.794104 6.182019 4.734550 7.131570 5.904930 6.281400 6.992565 0.000000 6.881517 2.528482 4.098830 4.491331 5.812497 2.108858 2.637144 1.095230 2.863599 2.147808 4.145453 3.479538 2.147718 4.753243 4.998563 2.859776 5.008452 4.232057 2.854793 5.248860 4.204081 5.481870 5.217458 2.413148 0.000000 10.092284 4.406747 5.521335 6.384425 7.553019 3.356281 2.189136 3.214971 1.091020 2.202149 3.037984 4.202391 4.588615 4.407401 2.931914 5.833562 6.362626 7.037743 6.110314 8.242243 7.456457 7.498445 8.404891 2.369345 3.307928 0.000000 10.028472 4.321617 4.517128 5.594622 6.475413 3.007351 2.179313 3.228781 1.094635 2.187791 2.663644 3.168489 4.393796 4.153028 3.028645 5.698231 5.196012 6.682279 6.264448 7.944415 7.591103 6.610008 8.323371 3.033543 3.833372 1.753486 0.000000 8.666450 4.309665 3.896647 5.038950 5.421733 2.952966 3.195265 2.172671 2.187109 1.095104 4.357073 3.126011 2.623956 5.569493 5.103022 4.116959 4.220646 4.946629 5.015797 6.311609 6.365484 5.772736 6.900518 3.858043 3.033405 2.942373 2.319378 0.000000 8.775202 4.469375 5.065962 5.955765 6.695650 3.369269 3.268398 2.183794 2.212318 1.092534 4.664214 4.217519 2.937111 5.843144 5.107316 4.320054 5.614538 5.425445 4.858871 6.699559 6.244359 6.813184 7.029428 3.434639 2.377208 2.379800 2.920240 1.754690 0.000000 9.896710 3.702624 4.119950 4.849200 6.191717 2.947518 2.155316 4.162554 2.805574 3.985023 1.097906 2.744898 5.375284 2.150476 2.136791 6.236926 5.095987 7.155239 6.543554 8.182115 7.644554 6.001154 8.380573 3.041612 4.680259 3.443448 2.468986 4.228537 4.920328 0.000000 8.259635 3.385666 2.062195 3.323128 3.910846 2.178764 2.813294 2.790635 2.856201 2.805418 3.327594 1.089725 3.299929 4.180891 4.572838 4.264826 2.632463 4.880535 5.084345 6.060801 6.225198 4.149464 6.629655 3.822178 3.799467 3.940127 2.603056 2.469649 3.879253 2.813113 0.000000 8.109962 2.728411 2.059307 2.741439 4.076878 2.166369 2.731275 3.528782 3.579598 3.975271 2.639564 1.089111 4.250937 2.880054 4.124260 4.781361 3.122026 5.435536 5.224085 6.350788 6.165354 3.829345 6.656413 3.624965 4.265516 4.566995 3.461485 4.009790 5.052582 2.186738 1.764955 0.000000 6.486860 4.247363 4.206650 4.811109 5.155126 3.564603 4.497517 2.121122 4.147000 2.669336 5.960475 4.171939 1.098602 6.723192 6.911222 2.122723 4.463467 2.981615 3.042501 4.237858 4.280697 5.290179 4.745816 4.674466 2.449169 4.737063 4.771744 2.753638 2.655615 6.131285 4.116273 5.235965 0.000000 6.499520 3.839368 2.719589 3.570007 3.601263 2.991053 4.190726 2.161432 3.996005 2.751884 5.405082 2.944337 1.092877 6.120929 6.579263 2.135383 2.769621 2.604310 3.405034 3.984768 4.552290 3.949708 4.763083 4.720111 3.052854 4.888924 4.308412 2.402194 3.320199 5.307027 2.812483 4.026962 1.738391 0.000000 5.690194 0.971237 2.466303 1.998845 4.098630 1.976128 3.257123 2.883454 4.410159 4.231666 3.954292 2.484203 3.305738 3.675844 5.367038 3.025343 3.706668 3.887031 2.828923 4.461315 3.561867 3.210784 4.301809 3.408091 3.075279 5.228886 4.952058 4.665237 5.026700 4.267438 3.504915 2.801952 4.310556 3.695370 0.000000 10.171857 4.102892 5.396636 5.533745 7.364646 4.218378 3.516893 5.658896 4.750629 5.924506 2.171400 4.331037 6.909448 1.095144 2.705371 7.365422 6.579100 8.321783 7.240968 9.059689 8.064054 6.754634 8.922797 3.769917 5.828754 5.129895 4.765473 6.412503 6.768197 2.493013 4.881330 3.494761 7.756162 7.064730 4.643117 0.000000 8.439535 2.546598 3.873681 3.834250 5.811374 2.922831 2.870574 4.454491 4.311254 5.092163 2.198464 3.032067 5.512036 1.090319 3.478492 5.769080 5.140026 6.655924 5.642622 7.324545 6.403730 5.088259 7.191436 3.190489 4.681887 4.955232 4.504406 5.555252 6.008156 2.515541 3.862542 2.306373 6.454567 5.689209 2.927659 1.769677 0.000000 9.134281 3.065319 5.254054 5.243475 7.303382 3.506552 2.832112 4.768885 4.272158 5.266953 2.177642 4.219263 6.080673 1.095413 2.784542 6.416395 6.565158 7.529784 6.045366 8.209994 6.855590 6.550598 7.889127 2.596791 4.643554 4.542660 4.692859 5.993476 5.962931 3.068126 4.923775 3.736021 6.847121 6.494207 3.790120 1.769986 1.760344 0.000000 10.899629 4.588981 6.446295 6.915505 8.637215 4.254920 2.769010 5.021626 3.347021 4.753064 2.180938 5.063559 6.547622 2.801242 1.096293 7.376246 7.598812 8.619990 7.235511 9.578945 8.339312 8.211778 9.433743 2.530952 4.885596 3.025332 3.666161 5.519730 5.182217 3.058890 5.263905 4.800920 7.017856 6.928575 5.504397 3.109145 3.818725 2.633086 0.000000 11.683394 5.264244 6.507702 7.049620 8.624273 4.830926 3.482694 5.878662 4.027763 5.533137 2.177908 5.124078 7.318271 2.697436 1.094585 8.175782 7.567763 9.272856 8.203217 10.249130 9.279790 8.286837 10.232236 3.730797 6.023870 3.977192 3.870915 6.036849 6.168261 2.498984 5.229273 4.561851 7.921397 7.465688 6.035940 2.433441 3.705686 3.066939 1.768457 0.000000 11.430543 5.107803 6.189090 6.968946 8.320232 4.296049 2.805726 4.945754 2.687470 4.231069 2.200060 4.724824 6.387063 3.476875 1.092713 7.476931 7.133723 8.613038 7.664297 9.734183 8.894974 8.168682 9.840169 3.149331 5.132529 2.426596 2.503916 4.722537 4.725487 2.476617 4.562653 4.512798 6.810008 6.526397 5.937149 3.698586 4.350085 3.814839 1.769785 1.764477 0.000000 7.597837 4.901653 2.130178 3.232361 2.155175 4.084676 5.195411 4.254138 5.175969 4.552431 5.760049 2.866680 3.745314 6.328587 7.075416 4.255230 1.078847 4.088619 5.431164 5.136556 6.266137 3.160965 6.122299 6.082037 5.300543 6.240676 4.931849 3.854296 5.432704 5.178332 2.521118 3.493234 4.502159 2.770053 4.520953 6.978953 5.707697 7.067659 7.761472 7.663458 7.060148 0.000000 4.871701 5.057094 3.590945 3.784076 3.052510 4.770658 6.218099 4.136236 6.292512 5.057074 7.350208 4.574411 2.701390 7.732496 8.668609 2.152253 3.157192 1.084315 3.384693 2.136467 3.864433 3.426889 3.371455 6.620315 4.722417 7.178197 6.626955 4.745705 5.483011 7.254949 4.715263 5.517875 3.082482 2.364928 4.499968 8.667684 7.056286 8.045561 8.972000 9.499698 8.752399 3.479389 0.000000 4.867529 2.733205 4.423897 4.170452 5.615134 3.297192 4.309784 2.789152 4.965060 4.223806 5.581116 4.436972 2.787839 5.636771 6.633071 2.157420 5.298385 3.386709 1.082006 3.869098 2.132241 4.941638 3.371124 3.953946 2.213074 5.462564 5.862875 4.885907 4.444314 6.143971 5.095275 5.146306 3.197540 3.777637 2.748229 6.716049 5.248009 5.359991 6.428907 7.544715 7.008295 5.920349 4.291783 0.000000 2.876688 6.128922 5.080942 4.588140 4.016317 6.374053 7.907717 5.962929 8.305468 7.174579 8.952285 6.281746 4.671024 8.969178 10.352584 3.418819 4.777752 2.156506 3.870351 1.083045 3.403955 3.871871 2.153801 8.128582 6.266996 9.164839 8.748960 7.051021 7.572562 8.969459 6.716390 7.037929 5.053915 4.660901 5.355668 9.884861 8.139358 9.139349 10.545624 11.128136 10.624887 5.415237 2.464712 4.952098 0.000000 2.873480 4.401186 5.694753 4.906617 6.190233 5.351967 6.505023 5.112446 7.341971 6.605457 7.558134 6.175220 4.714775 7.231365 8.709747 3.415794 6.394209 3.863349 2.155941 3.402846 1.083133 5.257446 2.152587 6.143982 4.666556 7.884081 8.177055 7.139045 6.849766 8.088749 6.981719 6.743349 5.118623 5.508389 3.989183 8.218283 6.624473 6.883851 8.477630 9.504411 9.231740 7.226180 4.947539 2.457562 4.297404 0.000000 4.666475 4.692907 3.142810 2.102923 2.154967 5.126788 6.588305 5.666538 7.414068 6.883773 7.053417 4.491396 5.072857 6.704922 8.587500 4.222215 3.146798 3.694096 4.558986 3.533306 4.432729 1.079003 3.923745 7.029446 6.196531 8.420566 7.617208 6.775773 7.712931 6.887770 5.201773 4.730739 6.030878 4.842088 3.743525 7.367672 5.677580 7.106266 8.974211 9.078466 9.067211 4.175393 3.922983 5.304710 3.661155 5.112920 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4457988 0.1409128 0.1342062 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= 1.24D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.31D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 670 670 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40144765323 -1400.40144765 1 1.395095907114e+03 -7.652889533564e+03 2.670384451545e+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. 14553 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= 5.04D-14 1.00D-09 XBig12= 2.41D+02 6.08D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 3.91D+01 1.08D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 2.55D-01 3.64D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.40D-03 2.89D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.82D-06 1.80D-04. 118 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 7.84D-09 8.47D-06. 35 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 1.12D-11 2.41D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.16D-14 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.188 25.618 292.542 -32.955 29.723 302.470 392.339 29.271 334.147 -39.205 46.014 340.134 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151141.700S Tue Aug 31 16:47:13 2021 -2.40528496e+00 2.93207688e-01 1.74140773e+00 3.77187515e+02 2.56181715e+01 2.92541968e+02 -3.29548935e+01 2.97226921e+01 3.02470036e+02 -12.8896 -6.3276 0.0020 0.0021 0.0022 6.9040 18.6315 31.3225 50.0142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/octanol/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RRS CONF1 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 2187.0769077153 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 -0.0632938691 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.426670 0.000000 6.534106 2.946679 0.000000 5.595846 2.825179 1.361597 0.000000 6.007619 4.843688 2.192077 2.252017 0.000000 7.215056 1.431544 2.538258 3.090006 4.642446 0.000000 8.629345 2.422482 3.882232 4.504813 6.053648 1.560854 0.000000 6.986184 2.481781 3.238877 3.886731 4.981215 1.559790 2.409447 0.000000 9.371222 3.682212 4.455492 5.380284 6.482790 2.455020 1.546162 2.466783 0.000000 8.444209 3.705501 4.081997 5.037844 5.835393 2.445221 2.475864 1.540875 1.546637 0.000000 9.609085 3.210248 4.427338 4.978684 6.593866 2.676367 1.543480 3.874213 2.583583 3.839187 0.000000 7.530101 2.445788 1.464756 2.462098 3.619677 1.543560 2.543470 2.610773 3.141042 3.147495 3.043710 0.000000 6.082334 3.338217 3.147786 3.727531 4.257926 2.693233 3.875319 1.534343 3.817164 2.531814 5.248606 3.192771 0.000000 9.261587 3.051988 4.638814 4.781376 6.694882 3.200139 2.576188 4.623958 3.959350 5.009212 1.535143 3.541241 5.886960 0.000000 10.944732 4.530232 5.912319 6.508736 8.079901 3.986763 2.524497 4.892245 3.013202 4.514787 1.537956 4.485240 6.366867 2.506486 0.000000 4.567430 3.390378 3.333720 3.351297 3.972440 3.363946 4.759008 2.626659 5.070629 3.945751 6.036256 3.839958 1.515645 6.329954 7.277045 0.000000 6.738751 4.239646 1.343036 2.204344 1.327571 3.704174 4.999587 4.054875 5.281481 4.697973 5.559135 2.537940 3.546134 5.890650 6.988452 3.728105 0.000000 4.026850 4.472135 3.605560 3.508128 3.397343 4.451173 5.932819 3.850243 6.199486 5.023630 7.102970 4.526409 2.514681 7.343469 8.426971 1.399139 3.546749 0.000000 4.030022 3.140653 4.087124 3.743768 4.893022 3.623973 4.890847 3.093711 5.478615 4.566705 6.132946 4.444843 2.560632 6.183080 7.317016 1.399330 4.761156 2.397552 0.000000 2.735448 5.178645 4.503270 4.012096 3.915273 5.471669 6.981024 5.027471 7.421430 6.316345 8.078581 5.564239 3.812079 8.103153 9.443962 2.438922 4.449136 1.392963 2.787320 0.000000 2.735407 4.067313 4.897402 4.216741 5.274230 4.812568 6.108285 4.466551 6.822905 5.954469 7.228590 5.494131 3.841013 7.053717 8.455526 2.435489 5.472848 2.780221 1.393831 2.422407 0.000000 5.233121 4.088289 2.103027 1.322641 1.358819 4.281449 5.739127 4.829523 6.464754 5.941769 6.233915 3.507106 4.290446 6.062075 7.764193 3.705103 2.103843 3.332143 4.264473 3.591589 4.473451 0.000000 1.771268 4.987388 5.058333 4.321531 4.831953 5.601533 7.035651 5.256063 7.670380 6.689856 8.113733 5.964486 4.311167 7.953329 9.436511 2.796275 5.321641 2.393672 2.398610 1.389468 1.389966 4.151459 0.000000 8.526817 2.451825 4.615078 5.018383 6.743500 2.109431 1.097921 2.660412 2.161208 2.922896 2.139668 3.426051 4.163770 2.786013 2.740770 4.888249 5.794104 6.182019 4.734550 7.131570 5.904930 6.281400 6.992565 0.000000 6.881517 2.528482 4.098830 4.491331 5.812497 2.108858 2.637144 1.095230 2.863599 2.147808 4.145453 3.479538 2.147718 4.753243 4.998563 2.859776 5.008452 4.232057 2.854793 5.248860 4.204081 5.481870 5.217458 2.413148 0.000000 10.092284 4.406747 5.521335 6.384425 7.553019 3.356281 2.189136 3.214971 1.091020 2.202149 3.037984 4.202391 4.588615 4.407401 2.931914 5.833562 6.362626 7.037743 6.110314 8.242243 7.456457 7.498445 8.404891 2.369345 3.307928 0.000000 10.028472 4.321617 4.517128 5.594622 6.475413 3.007351 2.179313 3.228781 1.094635 2.187791 2.663644 3.168489 4.393796 4.153028 3.028645 5.698231 5.196012 6.682279 6.264448 7.944415 7.591103 6.610008 8.323371 3.033543 3.833372 1.753486 0.000000 8.666450 4.309665 3.896647 5.038950 5.421733 2.952966 3.195265 2.172671 2.187109 1.095104 4.357073 3.126011 2.623956 5.569493 5.103022 4.116959 4.220646 4.946629 5.015797 6.311609 6.365484 5.772736 6.900518 3.858043 3.033405 2.942373 2.319378 0.000000 8.775202 4.469375 5.065962 5.955765 6.695650 3.369269 3.268398 2.183794 2.212318 1.092534 4.664214 4.217519 2.937111 5.843144 5.107316 4.320054 5.614538 5.425445 4.858871 6.699559 6.244359 6.813184 7.029428 3.434639 2.377208 2.379800 2.920240 1.754690 0.000000 9.896710 3.702624 4.119950 4.849200 6.191717 2.947518 2.155316 4.162554 2.805574 3.985023 1.097906 2.744898 5.375284 2.150476 2.136791 6.236926 5.095987 7.155239 6.543554 8.182115 7.644554 6.001154 8.380573 3.041612 4.680259 3.443448 2.468986 4.228537 4.920328 0.000000 8.259635 3.385666 2.062195 3.323128 3.910846 2.178764 2.813294 2.790635 2.856201 2.805418 3.327594 1.089725 3.299929 4.180891 4.572838 4.264826 2.632463 4.880535 5.084345 6.060801 6.225198 4.149464 6.629655 3.822178 3.799467 3.940127 2.603056 2.469649 3.879253 2.813113 0.000000 8.109962 2.728411 2.059307 2.741439 4.076878 2.166369 2.731275 3.528782 3.579598 3.975271 2.639564 1.089111 4.250937 2.880054 4.124260 4.781361 3.122026 5.435536 5.224085 6.350788 6.165354 3.829345 6.656413 3.624965 4.265516 4.566995 3.461485 4.009790 5.052582 2.186738 1.764955 0.000000 6.486860 4.247363 4.206650 4.811109 5.155126 3.564603 4.497517 2.121122 4.147000 2.669336 5.960475 4.171939 1.098602 6.723192 6.911222 2.122723 4.463467 2.981615 3.042501 4.237858 4.280697 5.290179 4.745816 4.674466 2.449169 4.737063 4.771744 2.753638 2.655615 6.131285 4.116273 5.235965 0.000000 6.499520 3.839368 2.719589 3.570007 3.601263 2.991053 4.190726 2.161432 3.996005 2.751884 5.405082 2.944337 1.092877 6.120929 6.579263 2.135383 2.769621 2.604310 3.405034 3.984768 4.552290 3.949708 4.763083 4.720111 3.052854 4.888924 4.308412 2.402194 3.320199 5.307027 2.812483 4.026962 1.738391 0.000000 5.690194 0.971237 2.466303 1.998845 4.098630 1.976128 3.257123 2.883454 4.410159 4.231666 3.954292 2.484203 3.305738 3.675844 5.367038 3.025343 3.706668 3.887031 2.828923 4.461315 3.561867 3.210784 4.301809 3.408091 3.075279 5.228886 4.952058 4.665237 5.026700 4.267438 3.504915 2.801952 4.310556 3.695370 0.000000 10.171857 4.102892 5.396636 5.533745 7.364646 4.218378 3.516893 5.658896 4.750629 5.924506 2.171400 4.331037 6.909448 1.095144 2.705371 7.365422 6.579100 8.321783 7.240968 9.059689 8.064054 6.754634 8.922797 3.769917 5.828754 5.129895 4.765473 6.412503 6.768197 2.493013 4.881330 3.494761 7.756162 7.064730 4.643117 0.000000 8.439535 2.546598 3.873681 3.834250 5.811374 2.922831 2.870574 4.454491 4.311254 5.092163 2.198464 3.032067 5.512036 1.090319 3.478492 5.769080 5.140026 6.655924 5.642622 7.324545 6.403730 5.088259 7.191436 3.190489 4.681887 4.955232 4.504406 5.555252 6.008156 2.515541 3.862542 2.306373 6.454567 5.689209 2.927659 1.769677 0.000000 9.134281 3.065319 5.254054 5.243475 7.303382 3.506552 2.832112 4.768885 4.272158 5.266953 2.177642 4.219263 6.080673 1.095413 2.784542 6.416395 6.565158 7.529784 6.045366 8.209994 6.855590 6.550598 7.889127 2.596791 4.643554 4.542660 4.692859 5.993476 5.962931 3.068126 4.923775 3.736021 6.847121 6.494207 3.790120 1.769986 1.760344 0.000000 10.899629 4.588981 6.446295 6.915505 8.637215 4.254920 2.769010 5.021626 3.347021 4.753064 2.180938 5.063559 6.547622 2.801242 1.096293 7.376246 7.598812 8.619990 7.235511 9.578945 8.339312 8.211778 9.433743 2.530952 4.885596 3.025332 3.666161 5.519730 5.182217 3.058890 5.263905 4.800920 7.017856 6.928575 5.504397 3.109145 3.818725 2.633086 0.000000 11.683394 5.264244 6.507702 7.049620 8.624273 4.830926 3.482694 5.878662 4.027763 5.533137 2.177908 5.124078 7.318271 2.697436 1.094585 8.175782 7.567763 9.272856 8.203217 10.249130 9.279790 8.286837 10.232236 3.730797 6.023870 3.977192 3.870915 6.036849 6.168261 2.498984 5.229273 4.561851 7.921397 7.465688 6.035940 2.433441 3.705686 3.066939 1.768457 0.000000 11.430543 5.107803 6.189090 6.968946 8.320232 4.296049 2.805726 4.945754 2.687470 4.231069 2.200060 4.724824 6.387063 3.476875 1.092713 7.476931 7.133723 8.613038 7.664297 9.734183 8.894974 8.168682 9.840169 3.149331 5.132529 2.426596 2.503916 4.722537 4.725487 2.476617 4.562653 4.512798 6.810008 6.526397 5.937149 3.698586 4.350085 3.814839 1.769785 1.764477 0.000000 7.597837 4.901653 2.130178 3.232361 2.155175 4.084676 5.195411 4.254138 5.175969 4.552431 5.760049 2.866680 3.745314 6.328587 7.075416 4.255230 1.078847 4.088619 5.431164 5.136556 6.266137 3.160965 6.122299 6.082037 5.300543 6.240676 4.931849 3.854296 5.432704 5.178332 2.521118 3.493234 4.502159 2.770053 4.520953 6.978953 5.707697 7.067659 7.761472 7.663458 7.060148 0.000000 4.871701 5.057094 3.590945 3.784076 3.052510 4.770658 6.218099 4.136236 6.292512 5.057074 7.350208 4.574411 2.701390 7.732496 8.668609 2.152253 3.157192 1.084315 3.384693 2.136467 3.864433 3.426889 3.371455 6.620315 4.722417 7.178197 6.626955 4.745705 5.483011 7.254949 4.715263 5.517875 3.082482 2.364928 4.499968 8.667684 7.056286 8.045561 8.972000 9.499698 8.752399 3.479389 0.000000 4.867529 2.733205 4.423897 4.170452 5.615134 3.297192 4.309784 2.789152 4.965060 4.223806 5.581116 4.436972 2.787839 5.636771 6.633071 2.157420 5.298385 3.386709 1.082006 3.869098 2.132241 4.941638 3.371124 3.953946 2.213074 5.462564 5.862875 4.885907 4.444314 6.143971 5.095275 5.146306 3.197540 3.777637 2.748229 6.716049 5.248009 5.359991 6.428907 7.544715 7.008295 5.920349 4.291783 0.000000 2.876688 6.128922 5.080942 4.588140 4.016317 6.374053 7.907717 5.962929 8.305468 7.174579 8.952285 6.281746 4.671024 8.969178 10.352584 3.418819 4.777752 2.156506 3.870351 1.083045 3.403955 3.871871 2.153801 8.128582 6.266996 9.164839 8.748960 7.051021 7.572562 8.969459 6.716390 7.037929 5.053915 4.660901 5.355668 9.884861 8.139358 9.139349 10.545624 11.128136 10.624887 5.415237 2.464712 4.952098 0.000000 2.873480 4.401186 5.694753 4.906617 6.190233 5.351967 6.505023 5.112446 7.341971 6.605457 7.558134 6.175220 4.714775 7.231365 8.709747 3.415794 6.394209 3.863349 2.155941 3.402846 1.083133 5.257446 2.152587 6.143982 4.666556 7.884081 8.177055 7.139045 6.849766 8.088749 6.981719 6.743349 5.118623 5.508389 3.989183 8.218283 6.624473 6.883851 8.477630 9.504411 9.231740 7.226180 4.947539 2.457562 4.297404 0.000000 4.666475 4.692907 3.142810 2.102923 2.154967 5.126788 6.588305 5.666538 7.414068 6.883773 7.053417 4.491396 5.072857 6.704922 8.587500 4.222215 3.146798 3.694096 4.558986 3.533306 4.432729 1.079003 3.923745 7.029446 6.196531 8.420566 7.617208 6.775773 7.712931 6.887770 5.201773 4.730739 6.030878 4.842088 3.743525 7.367672 5.677580 7.106266 8.974211 9.078466 9.067211 4.175393 3.922983 5.304710 3.661155 5.112920 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4457988 0.1409128 0.1342062 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= 1.24D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.31D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 670 670 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40144765322 -1400.40144765 1 1.395095905796e+03 -7.652889535137e+03 2.670384454435e+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. PT1307.200S Tue Aug 31 16:48:15 2021 GINC-DEPAZ06 PAULAPLA 31-Aug-2021 0 Wavefunction ipconazole_RRS CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4014477 RMSD=3.242e-09 Dipole=-2.4232383,0.1471107,-1.7349777 Quadrupole=-4.796443,0.6377267,4.1587164,1.9398759,3.9827923,-0.001941 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2562332795 0.8690129291 1.328556964 0 -1.1487717668 0.3420166053 1.3449757929 0 -0.4083962954 -1.7980981365 -0.5404081338 0 0.4325187455 -1.8524105774 0.5291044869 0 1.350096987 -2.9060257533 -1.2371140606 0 -1.8211400324 0.2150018808 0.0875554661 0 -3.3073655086 0.647353772 0.2887275688 0 -1.3367113186 1.2783086212 -0.9457172473 0 -3.7860986956 1.0479190802 -1.1258322569 0 -2.5153109327 1.4103481529 -1.9294675811 0 -4.2753847368 -0.3084056734 1.0179689038 0 -1.7581101456 -1.243023489 -0.4152044873 0 -0.0128722028 1.1011149389 -1.7008728296 0 -3.8046086788 -0.7049947332 2.4242945505 0 -5.6728900991 0.3270359541 1.1101757644 0 1.2799910764 1.0524149744 -0.9113719052 0 0.154975171 -2.4388985508 -1.5775837596 0 2.3646755406 0.3310140161 -1.4218918449 0 1.4598743625 1.739954653 0.2940553971 0 3.5852410748 0.2719262594 -0.7532565496 0 2.6707017632 1.692385924 0.9828210825 0 1.4744008031 -2.5180205679 0.0591845309 0 3.7198237139 0.9517226624 0.451063073 0 -3.2320771923 1.5559638203 0.9004374505 0 -1.279727388 2.2030563235 -0.3616588434 0 -4.4923648859 1.8782203636 -1.0798709477 0 -4.3143094829 0.2113396925 -1.594184813 0 -2.3794239759 0.7192056664 -2.7679835104 0 -2.5565578559 2.4155178774 -2.3555702694 0 -4.3740849938 -1.2211577489 0.4158571139 0 -2.2249606075 -1.3285624533 -1.3961400943 0 -2.2969098369 -1.8900996732 0.2755554692 0 0.0571435729 1.9474679773 -2.3978022399 0 -0.0705358122 0.2148145408 -2.3376828371 0 -0.3349670846 -0.1877654017 1.3261630671 0 -4.5435368019 -1.3589908528 2.8992829684 0 -2.8467377994 -1.2257488219 2.4146406686 0 -3.6867700715 0.1818228504 3.0564328429 0 -5.6308256718 1.2759339364 1.6576083253 0 -6.3606366731 -0.3348664734 1.6459062487 0 -6.1057645345 0.5256438536 0.1267146818 0 -0.3285496629 -2.5359763643 -2.5371101255 0 2.2553147845 -0.2130339596 -2.3534445693 0 0.6456943411 2.3080103667 0.724357078 0 4.4085368344 -0.3040223633 -1.157550946 0 2.7900280413 2.2191744693 1.9216675374 0 2.3446870421 -2.7169151823 0.6652289487 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/octanol/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RRS CONF1 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 2187.0769077153 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 -0.0632938691 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.426670 0.000000 6.534106 2.946679 0.000000 5.595846 2.825179 1.361597 0.000000 6.007619 4.843688 2.192077 2.252017 0.000000 7.215056 1.431544 2.538258 3.090006 4.642446 0.000000 8.629345 2.422482 3.882232 4.504813 6.053648 1.560854 0.000000 6.986184 2.481781 3.238877 3.886731 4.981215 1.559790 2.409447 0.000000 9.371222 3.682212 4.455492 5.380284 6.482790 2.455020 1.546162 2.466783 0.000000 8.444209 3.705501 4.081997 5.037844 5.835393 2.445221 2.475864 1.540875 1.546637 0.000000 9.609085 3.210248 4.427338 4.978684 6.593866 2.676367 1.543480 3.874213 2.583583 3.839187 0.000000 7.530101 2.445788 1.464756 2.462098 3.619677 1.543560 2.543470 2.610773 3.141042 3.147495 3.043710 0.000000 6.082334 3.338217 3.147786 3.727531 4.257926 2.693233 3.875319 1.534343 3.817164 2.531814 5.248606 3.192771 0.000000 9.261587 3.051988 4.638814 4.781376 6.694882 3.200139 2.576188 4.623958 3.959350 5.009212 1.535143 3.541241 5.886960 0.000000 10.944732 4.530232 5.912319 6.508736 8.079901 3.986763 2.524497 4.892245 3.013202 4.514787 1.537956 4.485240 6.366867 2.506486 0.000000 4.567430 3.390378 3.333720 3.351297 3.972440 3.363946 4.759008 2.626659 5.070629 3.945751 6.036256 3.839958 1.515645 6.329954 7.277045 0.000000 6.738751 4.239646 1.343036 2.204344 1.327571 3.704174 4.999587 4.054875 5.281481 4.697973 5.559135 2.537940 3.546134 5.890650 6.988452 3.728105 0.000000 4.026850 4.472135 3.605560 3.508128 3.397343 4.451173 5.932819 3.850243 6.199486 5.023630 7.102970 4.526409 2.514681 7.343469 8.426971 1.399139 3.546749 0.000000 4.030022 3.140653 4.087124 3.743768 4.893022 3.623973 4.890847 3.093711 5.478615 4.566705 6.132946 4.444843 2.560632 6.183080 7.317016 1.399330 4.761156 2.397552 0.000000 2.735448 5.178645 4.503270 4.012096 3.915273 5.471669 6.981024 5.027471 7.421430 6.316345 8.078581 5.564239 3.812079 8.103153 9.443962 2.438922 4.449136 1.392963 2.787320 0.000000 2.735407 4.067313 4.897402 4.216741 5.274230 4.812568 6.108285 4.466551 6.822905 5.954469 7.228590 5.494131 3.841013 7.053717 8.455526 2.435489 5.472848 2.780221 1.393831 2.422407 0.000000 5.233121 4.088289 2.103027 1.322641 1.358819 4.281449 5.739127 4.829523 6.464754 5.941769 6.233915 3.507106 4.290446 6.062075 7.764193 3.705103 2.103843 3.332143 4.264473 3.591589 4.473451 0.000000 1.771268 4.987388 5.058333 4.321531 4.831953 5.601533 7.035651 5.256063 7.670380 6.689856 8.113733 5.964486 4.311167 7.953329 9.436511 2.796275 5.321641 2.393672 2.398610 1.389468 1.389966 4.151459 0.000000 8.526817 2.451825 4.615078 5.018383 6.743500 2.109431 1.097921 2.660412 2.161208 2.922896 2.139668 3.426051 4.163770 2.786013 2.740770 4.888249 5.794104 6.182019 4.734550 7.131570 5.904930 6.281400 6.992565 0.000000 6.881517 2.528482 4.098830 4.491331 5.812497 2.108858 2.637144 1.095230 2.863599 2.147808 4.145453 3.479538 2.147718 4.753243 4.998563 2.859776 5.008452 4.232057 2.854793 5.248860 4.204081 5.481870 5.217458 2.413148 0.000000 10.092284 4.406747 5.521335 6.384425 7.553019 3.356281 2.189136 3.214971 1.091020 2.202149 3.037984 4.202391 4.588615 4.407401 2.931914 5.833562 6.362626 7.037743 6.110314 8.242243 7.456457 7.498445 8.404891 2.369345 3.307928 0.000000 10.028472 4.321617 4.517128 5.594622 6.475413 3.007351 2.179313 3.228781 1.094635 2.187791 2.663644 3.168489 4.393796 4.153028 3.028645 5.698231 5.196012 6.682279 6.264448 7.944415 7.591103 6.610008 8.323371 3.033543 3.833372 1.753486 0.000000 8.666450 4.309665 3.896647 5.038950 5.421733 2.952966 3.195265 2.172671 2.187109 1.095104 4.357073 3.126011 2.623956 5.569493 5.103022 4.116959 4.220646 4.946629 5.015797 6.311609 6.365484 5.772736 6.900518 3.858043 3.033405 2.942373 2.319378 0.000000 8.775202 4.469375 5.065962 5.955765 6.695650 3.369269 3.268398 2.183794 2.212318 1.092534 4.664214 4.217519 2.937111 5.843144 5.107316 4.320054 5.614538 5.425445 4.858871 6.699559 6.244359 6.813184 7.029428 3.434639 2.377208 2.379800 2.920240 1.754690 0.000000 9.896710 3.702624 4.119950 4.849200 6.191717 2.947518 2.155316 4.162554 2.805574 3.985023 1.097906 2.744898 5.375284 2.150476 2.136791 6.236926 5.095987 7.155239 6.543554 8.182115 7.644554 6.001154 8.380573 3.041612 4.680259 3.443448 2.468986 4.228537 4.920328 0.000000 8.259635 3.385666 2.062195 3.323128 3.910846 2.178764 2.813294 2.790635 2.856201 2.805418 3.327594 1.089725 3.299929 4.180891 4.572838 4.264826 2.632463 4.880535 5.084345 6.060801 6.225198 4.149464 6.629655 3.822178 3.799467 3.940127 2.603056 2.469649 3.879253 2.813113 0.000000 8.109962 2.728411 2.059307 2.741439 4.076878 2.166369 2.731275 3.528782 3.579598 3.975271 2.639564 1.089111 4.250937 2.880054 4.124260 4.781361 3.122026 5.435536 5.224085 6.350788 6.165354 3.829345 6.656413 3.624965 4.265516 4.566995 3.461485 4.009790 5.052582 2.186738 1.764955 0.000000 6.486860 4.247363 4.206650 4.811109 5.155126 3.564603 4.497517 2.121122 4.147000 2.669336 5.960475 4.171939 1.098602 6.723192 6.911222 2.122723 4.463467 2.981615 3.042501 4.237858 4.280697 5.290179 4.745816 4.674466 2.449169 4.737063 4.771744 2.753638 2.655615 6.131285 4.116273 5.235965 0.000000 6.499520 3.839368 2.719589 3.570007 3.601263 2.991053 4.190726 2.161432 3.996005 2.751884 5.405082 2.944337 1.092877 6.120929 6.579263 2.135383 2.769621 2.604310 3.405034 3.984768 4.552290 3.949708 4.763083 4.720111 3.052854 4.888924 4.308412 2.402194 3.320199 5.307027 2.812483 4.026962 1.738391 0.000000 5.690194 0.971237 2.466303 1.998845 4.098630 1.976128 3.257123 2.883454 4.410159 4.231666 3.954292 2.484203 3.305738 3.675844 5.367038 3.025343 3.706668 3.887031 2.828923 4.461315 3.561867 3.210784 4.301809 3.408091 3.075279 5.228886 4.952058 4.665237 5.026700 4.267438 3.504915 2.801952 4.310556 3.695370 0.000000 10.171857 4.102892 5.396636 5.533745 7.364646 4.218378 3.516893 5.658896 4.750629 5.924506 2.171400 4.331037 6.909448 1.095144 2.705371 7.365422 6.579100 8.321783 7.240968 9.059689 8.064054 6.754634 8.922797 3.769917 5.828754 5.129895 4.765473 6.412503 6.768197 2.493013 4.881330 3.494761 7.756162 7.064730 4.643117 0.000000 8.439535 2.546598 3.873681 3.834250 5.811374 2.922831 2.870574 4.454491 4.311254 5.092163 2.198464 3.032067 5.512036 1.090319 3.478492 5.769080 5.140026 6.655924 5.642622 7.324545 6.403730 5.088259 7.191436 3.190489 4.681887 4.955232 4.504406 5.555252 6.008156 2.515541 3.862542 2.306373 6.454567 5.689209 2.927659 1.769677 0.000000 9.134281 3.065319 5.254054 5.243475 7.303382 3.506552 2.832112 4.768885 4.272158 5.266953 2.177642 4.219263 6.080673 1.095413 2.784542 6.416395 6.565158 7.529784 6.045366 8.209994 6.855590 6.550598 7.889127 2.596791 4.643554 4.542660 4.692859 5.993476 5.962931 3.068126 4.923775 3.736021 6.847121 6.494207 3.790120 1.769986 1.760344 0.000000 10.899629 4.588981 6.446295 6.915505 8.637215 4.254920 2.769010 5.021626 3.347021 4.753064 2.180938 5.063559 6.547622 2.801242 1.096293 7.376246 7.598812 8.619990 7.235511 9.578945 8.339312 8.211778 9.433743 2.530952 4.885596 3.025332 3.666161 5.519730 5.182217 3.058890 5.263905 4.800920 7.017856 6.928575 5.504397 3.109145 3.818725 2.633086 0.000000 11.683394 5.264244 6.507702 7.049620 8.624273 4.830926 3.482694 5.878662 4.027763 5.533137 2.177908 5.124078 7.318271 2.697436 1.094585 8.175782 7.567763 9.272856 8.203217 10.249130 9.279790 8.286837 10.232236 3.730797 6.023870 3.977192 3.870915 6.036849 6.168261 2.498984 5.229273 4.561851 7.921397 7.465688 6.035940 2.433441 3.705686 3.066939 1.768457 0.000000 11.430543 5.107803 6.189090 6.968946 8.320232 4.296049 2.805726 4.945754 2.687470 4.231069 2.200060 4.724824 6.387063 3.476875 1.092713 7.476931 7.133723 8.613038 7.664297 9.734183 8.894974 8.168682 9.840169 3.149331 5.132529 2.426596 2.503916 4.722537 4.725487 2.476617 4.562653 4.512798 6.810008 6.526397 5.937149 3.698586 4.350085 3.814839 1.769785 1.764477 0.000000 7.597837 4.901653 2.130178 3.232361 2.155175 4.084676 5.195411 4.254138 5.175969 4.552431 5.760049 2.866680 3.745314 6.328587 7.075416 4.255230 1.078847 4.088619 5.431164 5.136556 6.266137 3.160965 6.122299 6.082037 5.300543 6.240676 4.931849 3.854296 5.432704 5.178332 2.521118 3.493234 4.502159 2.770053 4.520953 6.978953 5.707697 7.067659 7.761472 7.663458 7.060148 0.000000 4.871701 5.057094 3.590945 3.784076 3.052510 4.770658 6.218099 4.136236 6.292512 5.057074 7.350208 4.574411 2.701390 7.732496 8.668609 2.152253 3.157192 1.084315 3.384693 2.136467 3.864433 3.426889 3.371455 6.620315 4.722417 7.178197 6.626955 4.745705 5.483011 7.254949 4.715263 5.517875 3.082482 2.364928 4.499968 8.667684 7.056286 8.045561 8.972000 9.499698 8.752399 3.479389 0.000000 4.867529 2.733205 4.423897 4.170452 5.615134 3.297192 4.309784 2.789152 4.965060 4.223806 5.581116 4.436972 2.787839 5.636771 6.633071 2.157420 5.298385 3.386709 1.082006 3.869098 2.132241 4.941638 3.371124 3.953946 2.213074 5.462564 5.862875 4.885907 4.444314 6.143971 5.095275 5.146306 3.197540 3.777637 2.748229 6.716049 5.248009 5.359991 6.428907 7.544715 7.008295 5.920349 4.291783 0.000000 2.876688 6.128922 5.080942 4.588140 4.016317 6.374053 7.907717 5.962929 8.305468 7.174579 8.952285 6.281746 4.671024 8.969178 10.352584 3.418819 4.777752 2.156506 3.870351 1.083045 3.403955 3.871871 2.153801 8.128582 6.266996 9.164839 8.748960 7.051021 7.572562 8.969459 6.716390 7.037929 5.053915 4.660901 5.355668 9.884861 8.139358 9.139349 10.545624 11.128136 10.624887 5.415237 2.464712 4.952098 0.000000 2.873480 4.401186 5.694753 4.906617 6.190233 5.351967 6.505023 5.112446 7.341971 6.605457 7.558134 6.175220 4.714775 7.231365 8.709747 3.415794 6.394209 3.863349 2.155941 3.402846 1.083133 5.257446 2.152587 6.143982 4.666556 7.884081 8.177055 7.139045 6.849766 8.088749 6.981719 6.743349 5.118623 5.508389 3.989183 8.218283 6.624473 6.883851 8.477630 9.504411 9.231740 7.226180 4.947539 2.457562 4.297404 0.000000 4.666475 4.692907 3.142810 2.102923 2.154967 5.126788 6.588305 5.666538 7.414068 6.883773 7.053417 4.491396 5.072857 6.704922 8.587500 4.222215 3.146798 3.694096 4.558986 3.533306 4.432729 1.079003 3.923745 7.029446 6.196531 8.420566 7.617208 6.775773 7.712931 6.887770 5.201773 4.730739 6.030878 4.842088 3.743525 7.367672 5.677580 7.106266 8.974211 9.078466 9.067211 4.175393 3.922983 5.304710 3.661155 5.112920 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4457988 0.1409128 0.1342062 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= 1.24D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.31D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 670 670 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40144765322 -1400.40144765 1 1.395095905796e+03 -7.652889535137e+03 2.670384454435e+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 5.0382 246.09 0.0090 0.000 87 91 0.14042 88 91 -0.28645 89 90 0.60658 -1400.21629589 2 Singlet-A 5.3981 229.68 0.0270 0.000 89 90 -0.10336 89 91 -0.44920 89 92 0.51916 3 Singlet-A 5.5122 224.93 0.1235 0.000 88 90 0.20747 89 91 0.47067 89 92 0.46331 4 Singlet-A 5.7663 215.01 0.0002 0.000 89 93 -0.45991 89 94 0.46524 89 95 0.18031 5 Singlet-A 5.8299 212.67 0.0369 0.000 87 90 0.53751 87 91 -0.12158 88 90 0.32490 88 91 0.21828 89 90 0.17243 6 Singlet-A 5.9490 208.41 0.0056 0.000 87 91 0.50337 88 90 -0.13862 88 91 0.34092 88 92 -0.29891 7 Singlet-A 5.9828 207.23 0.0040 0.000 87 90 0.17857 87 91 0.27658 87 92 0.15271 88 90 -0.19301 88 92 0.56443 8 Singlet-A 6.0104 206.28 0.0014 0.000 89 93 0.40424 89 94 0.48016 89 95 -0.26586 9 Singlet-A 6.0643 204.45 0.0071 0.000 87 90 -0.15237 87 92 0.60531 88 91 0.25066 10 Singlet-A 6.1644 201.13 0.1059 0.000 86 90 0.54311 87 90 0.22489 88 90 -0.24777 88 91 -0.13380 88 92 -0.16392 89 91 0.10919 PT57099.500S Tue Aug 31 17:28:05 2021 GINC-DEPAZ06 PAULAPLA 31-Aug-2021 0 Electronic spectrum ipconazole_RRS CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4014477 RMSD=3.299e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2562332795 0.8690129291 1.328556964 0 -1.1487717668 0.3420166053 1.3449757929 0 -0.4083962954 -1.7980981365 -0.5404081338 0 0.4325187455 -1.8524105774 0.5291044869 0 1.350096987 -2.9060257533 -1.2371140606 0 -1.8211400324 0.2150018808 0.0875554661 0 -3.3073655086 0.647353772 0.2887275688 0 -1.3367113186 1.2783086212 -0.9457172473 0 -3.7860986956 1.0479190802 -1.1258322569 0 -2.5153109327 1.4103481529 -1.9294675811 0 -4.2753847368 -0.3084056734 1.0179689038 0 -1.7581101456 -1.243023489 -0.4152044873 0 -0.0128722028 1.1011149389 -1.7008728296 0 -3.8046086788 -0.7049947332 2.4242945505 0 -5.6728900991 0.3270359541 1.1101757644 0 1.2799910764 1.0524149744 -0.9113719052 0 0.154975171 -2.4388985508 -1.5775837596 0 2.3646755406 0.3310140161 -1.4218918449 0 1.4598743625 1.739954653 0.2940553971 0 3.5852410748 0.2719262594 -0.7532565496 0 2.6707017632 1.692385924 0.9828210825 0 1.4744008031 -2.5180205679 0.0591845309 0 3.7198237139 0.9517226624 0.451063073 0 -3.2320771923 1.5559638203 0.9004374505 0 -1.279727388 2.2030563235 -0.3616588434 0 -4.4923648859 1.8782203636 -1.0798709477 0 -4.3143094829 0.2113396925 -1.594184813 0 -2.3794239759 0.7192056664 -2.7679835104 0 -2.5565578559 2.4155178774 -2.3555702694 0 -4.3740849938 -1.2211577489 0.4158571139 0 -2.2249606075 -1.3285624533 -1.3961400943 0 -2.2969098369 -1.8900996732 0.2755554692 0 0.0571435729 1.9474679773 -2.3978022399 0 -0.0705358122 0.2148145408 -2.3376828371 0 -0.3349670846 -0.1877654017 1.3261630671 0 -4.5435368019 -1.3589908528 2.8992829684 0 -2.8467377994 -1.2257488219 2.4146406686 0 -3.6867700715 0.1818228504 3.0564328429 0 -5.6308256718 1.2759339364 1.6576083253 0 -6.3606366731 -0.3348664734 1.6459062487 0 -6.1057645345 0.5256438536 0.1267146818 0 -0.3285496629 -2.5359763643 -2.5371101255 0 2.2553147845 -0.2130339596 -2.3534445693 0 0.6456943411 2.3080103667 0.724357078 0 4.4085368344 -0.3040223633 -1.157550946 0 2.7900280413 2.2191744693 1.9216675374 0 2.3446870421 -2.7169151823 0.6652289487 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/octanol/CONF1/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RRS CONF1 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 2187.0769077153 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 -0.0632938691 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.426670 0.000000 6.534106 2.946679 0.000000 5.595846 2.825179 1.361597 0.000000 6.007619 4.843688 2.192077 2.252017 0.000000 7.215056 1.431544 2.538258 3.090006 4.642446 0.000000 8.629345 2.422482 3.882232 4.504813 6.053648 1.560854 0.000000 6.986184 2.481781 3.238877 3.886731 4.981215 1.559790 2.409447 0.000000 9.371222 3.682212 4.455492 5.380284 6.482790 2.455020 1.546162 2.466783 0.000000 8.444209 3.705501 4.081997 5.037844 5.835393 2.445221 2.475864 1.540875 1.546637 0.000000 9.609085 3.210248 4.427338 4.978684 6.593866 2.676367 1.543480 3.874213 2.583583 3.839187 0.000000 7.530101 2.445788 1.464756 2.462098 3.619677 1.543560 2.543470 2.610773 3.141042 3.147495 3.043710 0.000000 6.082334 3.338217 3.147786 3.727531 4.257926 2.693233 3.875319 1.534343 3.817164 2.531814 5.248606 3.192771 0.000000 9.261587 3.051988 4.638814 4.781376 6.694882 3.200139 2.576188 4.623958 3.959350 5.009212 1.535143 3.541241 5.886960 0.000000 10.944732 4.530232 5.912319 6.508736 8.079901 3.986763 2.524497 4.892245 3.013202 4.514787 1.537956 4.485240 6.366867 2.506486 0.000000 4.567430 3.390378 3.333720 3.351297 3.972440 3.363946 4.759008 2.626659 5.070629 3.945751 6.036256 3.839958 1.515645 6.329954 7.277045 0.000000 6.738751 4.239646 1.343036 2.204344 1.327571 3.704174 4.999587 4.054875 5.281481 4.697973 5.559135 2.537940 3.546134 5.890650 6.988452 3.728105 0.000000 4.026850 4.472135 3.605560 3.508128 3.397343 4.451173 5.932819 3.850243 6.199486 5.023630 7.102970 4.526409 2.514681 7.343469 8.426971 1.399139 3.546749 0.000000 4.030022 3.140653 4.087124 3.743768 4.893022 3.623973 4.890847 3.093711 5.478615 4.566705 6.132946 4.444843 2.560632 6.183080 7.317016 1.399330 4.761156 2.397552 0.000000 2.735448 5.178645 4.503270 4.012096 3.915273 5.471669 6.981024 5.027471 7.421430 6.316345 8.078581 5.564239 3.812079 8.103153 9.443962 2.438922 4.449136 1.392963 2.787320 0.000000 2.735407 4.067313 4.897402 4.216741 5.274230 4.812568 6.108285 4.466551 6.822905 5.954469 7.228590 5.494131 3.841013 7.053717 8.455526 2.435489 5.472848 2.780221 1.393831 2.422407 0.000000 5.233121 4.088289 2.103027 1.322641 1.358819 4.281449 5.739127 4.829523 6.464754 5.941769 6.233915 3.507106 4.290446 6.062075 7.764193 3.705103 2.103843 3.332143 4.264473 3.591589 4.473451 0.000000 1.771268 4.987388 5.058333 4.321531 4.831953 5.601533 7.035651 5.256063 7.670380 6.689856 8.113733 5.964486 4.311167 7.953329 9.436511 2.796275 5.321641 2.393672 2.398610 1.389468 1.389966 4.151459 0.000000 8.526817 2.451825 4.615078 5.018383 6.743500 2.109431 1.097921 2.660412 2.161208 2.922896 2.139668 3.426051 4.163770 2.786013 2.740770 4.888249 5.794104 6.182019 4.734550 7.131570 5.904930 6.281400 6.992565 0.000000 6.881517 2.528482 4.098830 4.491331 5.812497 2.108858 2.637144 1.095230 2.863599 2.147808 4.145453 3.479538 2.147718 4.753243 4.998563 2.859776 5.008452 4.232057 2.854793 5.248860 4.204081 5.481870 5.217458 2.413148 0.000000 10.092284 4.406747 5.521335 6.384425 7.553019 3.356281 2.189136 3.214971 1.091020 2.202149 3.037984 4.202391 4.588615 4.407401 2.931914 5.833562 6.362626 7.037743 6.110314 8.242243 7.456457 7.498445 8.404891 2.369345 3.307928 0.000000 10.028472 4.321617 4.517128 5.594622 6.475413 3.007351 2.179313 3.228781 1.094635 2.187791 2.663644 3.168489 4.393796 4.153028 3.028645 5.698231 5.196012 6.682279 6.264448 7.944415 7.591103 6.610008 8.323371 3.033543 3.833372 1.753486 0.000000 8.666450 4.309665 3.896647 5.038950 5.421733 2.952966 3.195265 2.172671 2.187109 1.095104 4.357073 3.126011 2.623956 5.569493 5.103022 4.116959 4.220646 4.946629 5.015797 6.311609 6.365484 5.772736 6.900518 3.858043 3.033405 2.942373 2.319378 0.000000 8.775202 4.469375 5.065962 5.955765 6.695650 3.369269 3.268398 2.183794 2.212318 1.092534 4.664214 4.217519 2.937111 5.843144 5.107316 4.320054 5.614538 5.425445 4.858871 6.699559 6.244359 6.813184 7.029428 3.434639 2.377208 2.379800 2.920240 1.754690 0.000000 9.896710 3.702624 4.119950 4.849200 6.191717 2.947518 2.155316 4.162554 2.805574 3.985023 1.097906 2.744898 5.375284 2.150476 2.136791 6.236926 5.095987 7.155239 6.543554 8.182115 7.644554 6.001154 8.380573 3.041612 4.680259 3.443448 2.468986 4.228537 4.920328 0.000000 8.259635 3.385666 2.062195 3.323128 3.910846 2.178764 2.813294 2.790635 2.856201 2.805418 3.327594 1.089725 3.299929 4.180891 4.572838 4.264826 2.632463 4.880535 5.084345 6.060801 6.225198 4.149464 6.629655 3.822178 3.799467 3.940127 2.603056 2.469649 3.879253 2.813113 0.000000 8.109962 2.728411 2.059307 2.741439 4.076878 2.166369 2.731275 3.528782 3.579598 3.975271 2.639564 1.089111 4.250937 2.880054 4.124260 4.781361 3.122026 5.435536 5.224085 6.350788 6.165354 3.829345 6.656413 3.624965 4.265516 4.566995 3.461485 4.009790 5.052582 2.186738 1.764955 0.000000 6.486860 4.247363 4.206650 4.811109 5.155126 3.564603 4.497517 2.121122 4.147000 2.669336 5.960475 4.171939 1.098602 6.723192 6.911222 2.122723 4.463467 2.981615 3.042501 4.237858 4.280697 5.290179 4.745816 4.674466 2.449169 4.737063 4.771744 2.753638 2.655615 6.131285 4.116273 5.235965 0.000000 6.499520 3.839368 2.719589 3.570007 3.601263 2.991053 4.190726 2.161432 3.996005 2.751884 5.405082 2.944337 1.092877 6.120929 6.579263 2.135383 2.769621 2.604310 3.405034 3.984768 4.552290 3.949708 4.763083 4.720111 3.052854 4.888924 4.308412 2.402194 3.320199 5.307027 2.812483 4.026962 1.738391 0.000000 5.690194 0.971237 2.466303 1.998845 4.098630 1.976128 3.257123 2.883454 4.410159 4.231666 3.954292 2.484203 3.305738 3.675844 5.367038 3.025343 3.706668 3.887031 2.828923 4.461315 3.561867 3.210784 4.301809 3.408091 3.075279 5.228886 4.952058 4.665237 5.026700 4.267438 3.504915 2.801952 4.310556 3.695370 0.000000 10.171857 4.102892 5.396636 5.533745 7.364646 4.218378 3.516893 5.658896 4.750629 5.924506 2.171400 4.331037 6.909448 1.095144 2.705371 7.365422 6.579100 8.321783 7.240968 9.059689 8.064054 6.754634 8.922797 3.769917 5.828754 5.129895 4.765473 6.412503 6.768197 2.493013 4.881330 3.494761 7.756162 7.064730 4.643117 0.000000 8.439535 2.546598 3.873681 3.834250 5.811374 2.922831 2.870574 4.454491 4.311254 5.092163 2.198464 3.032067 5.512036 1.090319 3.478492 5.769080 5.140026 6.655924 5.642622 7.324545 6.403730 5.088259 7.191436 3.190489 4.681887 4.955232 4.504406 5.555252 6.008156 2.515541 3.862542 2.306373 6.454567 5.689209 2.927659 1.769677 0.000000 9.134281 3.065319 5.254054 5.243475 7.303382 3.506552 2.832112 4.768885 4.272158 5.266953 2.177642 4.219263 6.080673 1.095413 2.784542 6.416395 6.565158 7.529784 6.045366 8.209994 6.855590 6.550598 7.889127 2.596791 4.643554 4.542660 4.692859 5.993476 5.962931 3.068126 4.923775 3.736021 6.847121 6.494207 3.790120 1.769986 1.760344 0.000000 10.899629 4.588981 6.446295 6.915505 8.637215 4.254920 2.769010 5.021626 3.347021 4.753064 2.180938 5.063559 6.547622 2.801242 1.096293 7.376246 7.598812 8.619990 7.235511 9.578945 8.339312 8.211778 9.433743 2.530952 4.885596 3.025332 3.666161 5.519730 5.182217 3.058890 5.263905 4.800920 7.017856 6.928575 5.504397 3.109145 3.818725 2.633086 0.000000 11.683394 5.264244 6.507702 7.049620 8.624273 4.830926 3.482694 5.878662 4.027763 5.533137 2.177908 5.124078 7.318271 2.697436 1.094585 8.175782 7.567763 9.272856 8.203217 10.249130 9.279790 8.286837 10.232236 3.730797 6.023870 3.977192 3.870915 6.036849 6.168261 2.498984 5.229273 4.561851 7.921397 7.465688 6.035940 2.433441 3.705686 3.066939 1.768457 0.000000 11.430543 5.107803 6.189090 6.968946 8.320232 4.296049 2.805726 4.945754 2.687470 4.231069 2.200060 4.724824 6.387063 3.476875 1.092713 7.476931 7.133723 8.613038 7.664297 9.734183 8.894974 8.168682 9.840169 3.149331 5.132529 2.426596 2.503916 4.722537 4.725487 2.476617 4.562653 4.512798 6.810008 6.526397 5.937149 3.698586 4.350085 3.814839 1.769785 1.764477 0.000000 7.597837 4.901653 2.130178 3.232361 2.155175 4.084676 5.195411 4.254138 5.175969 4.552431 5.760049 2.866680 3.745314 6.328587 7.075416 4.255230 1.078847 4.088619 5.431164 5.136556 6.266137 3.160965 6.122299 6.082037 5.300543 6.240676 4.931849 3.854296 5.432704 5.178332 2.521118 3.493234 4.502159 2.770053 4.520953 6.978953 5.707697 7.067659 7.761472 7.663458 7.060148 0.000000 4.871701 5.057094 3.590945 3.784076 3.052510 4.770658 6.218099 4.136236 6.292512 5.057074 7.350208 4.574411 2.701390 7.732496 8.668609 2.152253 3.157192 1.084315 3.384693 2.136467 3.864433 3.426889 3.371455 6.620315 4.722417 7.178197 6.626955 4.745705 5.483011 7.254949 4.715263 5.517875 3.082482 2.364928 4.499968 8.667684 7.056286 8.045561 8.972000 9.499698 8.752399 3.479389 0.000000 4.867529 2.733205 4.423897 4.170452 5.615134 3.297192 4.309784 2.789152 4.965060 4.223806 5.581116 4.436972 2.787839 5.636771 6.633071 2.157420 5.298385 3.386709 1.082006 3.869098 2.132241 4.941638 3.371124 3.953946 2.213074 5.462564 5.862875 4.885907 4.444314 6.143971 5.095275 5.146306 3.197540 3.777637 2.748229 6.716049 5.248009 5.359991 6.428907 7.544715 7.008295 5.920349 4.291783 0.000000 2.876688 6.128922 5.080942 4.588140 4.016317 6.374053 7.907717 5.962929 8.305468 7.174579 8.952285 6.281746 4.671024 8.969178 10.352584 3.418819 4.777752 2.156506 3.870351 1.083045 3.403955 3.871871 2.153801 8.128582 6.266996 9.164839 8.748960 7.051021 7.572562 8.969459 6.716390 7.037929 5.053915 4.660901 5.355668 9.884861 8.139358 9.139349 10.545624 11.128136 10.624887 5.415237 2.464712 4.952098 0.000000 2.873480 4.401186 5.694753 4.906617 6.190233 5.351967 6.505023 5.112446 7.341971 6.605457 7.558134 6.175220 4.714775 7.231365 8.709747 3.415794 6.394209 3.863349 2.155941 3.402846 1.083133 5.257446 2.152587 6.143982 4.666556 7.884081 8.177055 7.139045 6.849766 8.088749 6.981719 6.743349 5.118623 5.508389 3.989183 8.218283 6.624473 6.883851 8.477630 9.504411 9.231740 7.226180 4.947539 2.457562 4.297404 0.000000 4.666475 4.692907 3.142810 2.102923 2.154967 5.126788 6.588305 5.666538 7.414068 6.883773 7.053417 4.491396 5.072857 6.704922 8.587500 4.222215 3.146798 3.694096 4.558986 3.533306 4.432729 1.079003 3.923745 7.029446 6.196531 8.420566 7.617208 6.775773 7.712931 6.887770 5.201773 4.730739 6.030878 4.842088 3.743525 7.367672 5.677580 7.106266 8.974211 9.078466 9.067211 4.175393 3.922983 5.304710 3.661155 5.112920 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4457988 0.1409128 0.1342062 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= 1.06D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.16D-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= 1239 1239 1239 1239 1239 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40763837519 -1400.46586176205 -0.058223386859 -1400.46580983171 0.000051930336 -1400.46614130459 -0.000331472876 -1400.46616987518 -0.000028570593 -1400.46617380981 -0.000003934632 -1400.46617420306 -0.000000393248 -1400.46617423149 -0.000000028426 -1400.46617423605 -0.000000004569 -1400.46617423661 -0.000000000560 -1400.46617423654 0.000000000078 -1400.46617423626 0.000000000280 -1400.46617424 12 1.394827621783e+03 -7.652981710744e+03 2.670680187473e+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. PT53696S Tue Aug 31 18:05:31 2021 GINC-DEPAZ06 PAULAPLA 31-Aug-2021 0 Single Point ipconazole_RRSCONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4661742 RMSD=3.461e-09 Dipole=-2.4025956,0.1516939,-1.6979936 Quadrupole=-4.9847506,0.7929894,4.1917612,1.9301367,3.7947075,0.0042239 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2562332795 0.8690129291 1.328556964 0 -1.1487717668 0.3420166053 1.3449757929 0 -0.4083962954 -1.7980981365 -0.5404081338 0 0.4325187455 -1.8524105774 0.5291044869 0 1.350096987 -2.9060257533 -1.2371140606 0 -1.8211400324 0.2150018808 0.0875554661 0 -3.3073655086 0.647353772 0.2887275688 0 -1.3367113186 1.2783086212 -0.9457172473 0 -3.7860986956 1.0479190802 -1.1258322569 0 -2.5153109327 1.4103481529 -1.9294675811 0 -4.2753847368 -0.3084056734 1.0179689038 0 -1.7581101456 -1.243023489 -0.4152044873 0 -0.0128722028 1.1011149389 -1.7008728296 0 -3.8046086788 -0.7049947332 2.4242945505 0 -5.6728900991 0.3270359541 1.1101757644 0 1.2799910764 1.0524149744 -0.9113719052 0 0.154975171 -2.4388985508 -1.5775837596 0 2.3646755406 0.3310140161 -1.4218918449 0 1.4598743625 1.739954653 0.2940553971 0 3.5852410748 0.2719262594 -0.7532565496 0 2.6707017632 1.692385924 0.9828210825 0 1.4744008031 -2.5180205679 0.0591845309 0 3.7198237139 0.9517226624 0.451063073 0 -3.2320771923 1.5559638203 0.9004374505 0 -1.279727388 2.2030563235 -0.3616588434 0 -4.4923648859 1.8782203636 -1.0798709477 0 -4.3143094829 0.2113396925 -1.594184813 0 -2.3794239759 0.7192056664 -2.7679835104 0 -2.5565578559 2.4155178774 -2.3555702694 0 -4.3740849938 -1.2211577489 0.4158571139 0 -2.2249606075 -1.3285624533 -1.3961400943 0 -2.2969098369 -1.8900996732 0.2755554692 0 0.0571435729 1.9474679773 -2.3978022399 0 -0.0705358122 0.2148145408 -2.3376828371 0 -0.3349670846 -0.1877654017 1.3261630671 0 -4.5435368019 -1.3589908528 2.8992829684 0 -2.8467377994 -1.2257488219 2.4146406686 0 -3.6867700715 0.1818228504 3.0564328429 0 -5.6308256718 1.2759339364 1.6576083253 0 -6.3606366731 -0.3348664734 1.6459062487 0 -6.1057645345 0.5256438536 0.1267146818 0 -0.3285496629 -2.5359763643 -2.5371101255 0 2.2553147845 -0.2130339596 -2.3534445693 0 0.6456943411 2.3080103667 0.724357078 0 4.4085368344 -0.3040223633 -1.157550946 0 2.7900280413 2.2191744693 1.9216675374 0 2.3446870421 -2.7169151823 0.6652289487