Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization oxpoconazole CONF232 octanol EM64L-G16RevC.01 8-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2933042/Gau-10439.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2933042/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF232/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 oxpoconazole CONF232 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 -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 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7348 1.4073 1.4054 1.2125 1.5016 1.4832 1.3393 1.4286 1.3749 1.3611 1.3 1.3692 1.528 1.5253 1.5235 1.5201 1.5279 1.0982 1.09 1.5248 1.0909 1.0935 1.0903 1.0903 1.0873 1.0909 1.0917 1.0877 1.0911 1.0913 1.0876 1.533 1.0927 1.092 1.5032 1.0927 1.093 1.3915 1.3936 1.3599 1.0762 1.0792 1.3882 1.0836 1.3857 1.0838 1.0787 1.3844 1.0818 1.3865 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 108.3421 110.2435 128.2105 119.7284 127.7064 124.3349 106.8997 105.7523 101.7151 107.3502 109.2504 111.7592 113.0461 112.9374 98.6137 113.0067 112.1337 110.6626 110.0611 111.6556 103.7071 111.8793 108.9849 111.4421 112.6823 108.1353 114.2562 109.6334 107.929 108.082 109.7225 106.9806 109.2703 111.9666 112.3371 107.6886 107.1647 108.1979 111.3744 109.0036 112.6858 107.6109 108.5591 107.4079 111.6217 109.5281 112.09 107.5824 108.2715 107.5637 111.8657 110.2336 110.6853 108.1672 109.003 106.7173 125.5142 117.8428 116.6261 112.4925 108.5023 109.6305 109.7092 109.8418 106.4761 121.4975 120.4142 118.0318 105.2554 122.7573 131.9277 111.581 122.0373 126.36 121.4669 119.8053 118.7272 121.4367 119.8568 118.7065 110.4681 122.0147 127.5157 119.0639 120.1893 120.7464 119.1087 120.2248 120.6664 119.609 119.5008 120.8902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -30.3456 -147.8247 89.3832 43.6743 -76.553 163.9174 5.5745 119.8226 -111.4347 -158.7859 -44.5379 84.2049 18.2653 135.1407 -97.5932 -175.8532 -58.9778 68.2883 156.071 -25.4665 -6.9951 171.4673 112.7976 -65.7871 -53.8598 127.5555 -169.9213 7.5784 -1.4093 176.0903 171.1852 -10.4089 2.1857 -179.4084 -1.9798 179.6983 1.0401 -178.543 -56.0137 -177.4931 66.3185 -166.7303 71.7902 -44.3982 64.4694 -57.01 -173.1984 46.6519 -72.5632 165.4451 159.1277 39.9125 -82.0791 -72.7399 168.045 46.0534 -35.9437 84.5798 -153.6452 -154.603 -34.0795 87.6955 81.5078 -157.9686 -36.1936 -47.3885 -165.9706 74.8914 62.1252 -56.4569 -175.5949 -174.906 66.5119 -52.6261 56.3197 175.3552 -65.3375 -52.3835 66.6521 -174.0406 -175.6942 -56.6586 62.6487 175.3775 -64.2265 53.6044 -62.2919 58.104 175.935 54.0301 174.4261 -67.743 -62.7303 175.7043 59.7987 175.6758 54.1105 -61.7951 60.0049 -61.5604 -177.466 104.7264 -72.4852 -134.3981 48.3903 -17.6836 165.1048 -176.9228 2.7949 0.3529 -179.9293 176.9313 -2.9928 -0.3752 179.7007 0.2603 179.8147 -176.9131 2.6413 -0.0095 179.7655 -179.7302 0.0447 0.0535 -179.9674 179.9785 -0.0424 179.7087 -0.3269 -0.0649 179.8995 -179.7302 0.3054 0.2908 -179.6736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 727 A 702 A 1109 727 2443.3414379042 49 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= 702 RedAO= T EigKep= 1.27D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 5.84D-07 NBFU= 701 Berny optimization. local minimum Step number 23 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00264 0.00281 0.00363 0.00403 0.00438 0.00487 0.00533 0.00778 0.01294 0.01522 0.01631 0.01642 0.02219 0.02244 0.02251 0.02263 0.02272 0.02274 0.02281 0.02293 0.02341 0.02435 0.02471 0.02591 0.03154 0.03621 0.03836 0.04231 0.04319 0.04568 0.04842 0.04924 0.04971 0.05396 0.05464 0.05518 0.05530 0.05550 0.05636 0.05784 0.05829 0.05858 0.05875 0.06162 0.07875 0.08239 0.08336 0.08718 0.09437 0.09517 0.10412 0.11228 0.12011 0.12389 0.12877 0.13011 0.15297 0.15770 0.15941 0.15951 0.15981 0.15992 0.15996 0.16000 0.16001 0.16012 0.16017 0.16049 0.16094 0.16103 0.16178 0.16245 0.17168 0.18240 0.20448 0.21284 0.21997 0.22161 0.22851 0.23268 0.23567 0.24202 0.24868 0.24922 0.25055 0.25750 0.26217 0.27013 0.28356 0.28813 0.29781 0.29857 0.30185 0.30387 0.30933 0.31835 0.32233 0.33035 0.33908 0.34223 0.34467 0.34493 0.34528 0.34601 0.34647 0.34669 0.34698 0.34774 0.34823 0.34840 0.34916 0.35064 0.35173 0.35363 0.35532 0.35599 0.35638 0.35773 0.35861 0.35935 0.36163 0.36220 0.36782 0.39767 0.41260 0.42346 0.43202 0.43405 0.44987 0.47003 0.47048 0.47667 0.48031 0.49247 0.51331 0.53992 0.56154 0.65025 0.96855 0.99146 -1.98365395e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.88844 1.89794 1.93501 1.89908 1.94894 1.88893 1.90080 1.88960 1.92789 1.90563 1.94390 1.89273 1.90117 1.89148 1.95038 1.92629 1.91688 1.88945 1.90976 1.86909 2.18809 2.05468 2.04041 1.97212 1.89305 1.90696 1.91112 1.90955 1.86812 2.11634 2.10334 2.06249 1.83905 2.12893 2.31445 1.94426 2.12498 2.21345 2.11933 2.08877 2.07507 2.11887 2.08853 2.07578 1.92688 2.12565 2.23058 2.07305 2.10532 2.10482 2.07348 2.10621 2.10350 2.08244 2.08160 2.11915 -0.59701 -2.66438 1.46281 0.76633 -1.33421 2.85840 0.21096 2.20830 -1.82217 -2.72818 -0.73084 1.52187 0.21205 2.26933 -1.80597 -3.10957 -1.05229 1.15559 2.89167 -0.24719 -0.03091 3.11341 1.90514 -1.23897 -1.08184 2.05724 -3.03002 0.07467 -0.02216 3.08253 3.04682 -0.12617 0.03201 -3.14097 -0.02753 -3.13578 0.01286 -3.11672 -0.88704 -3.00833 1.24102 -2.81921 1.34269 -0.69114 1.22717 -0.89411 -2.92794 0.87791 -1.20826 2.95386 2.82121 0.73505 -1.38601 -1.21467 2.98235 0.86129 -0.56598 1.52553 -2.60575 -2.64116 -0.54965 1.60226 1.46086 -2.73081 -0.57890 -0.84235 -2.91778 1.28069 1.09088 -0.98455 -3.06926 -3.03435 1.17341 -0.91130 1.01320 3.09308 -1.10194 -0.88859 1.19128 -3.00374 -3.05905 -0.97918 1.10899 -3.08543 -0.98189 1.07494 -0.96009 1.14345 -3.08291 1.08754 -3.09211 -1.03528 -1.03338 3.12751 1.09682 3.12489 1.00259 -1.02809 1.09354 -1.02876 -3.05945 1.83192 -1.26023 -2.33918 0.85185 -0.29682 2.89421 -3.08935 0.04679 0.00393 3.14007 3.09016 -0.04892 -0.00349 3.14062 0.00616 3.13483 -3.09290 0.03577 0.00038 3.13939 -3.13580 0.00320 -0.00123 3.13955 3.13786 -0.00454 3.13791 -0.00534 -0.00110 3.13884 -3.13749 0.00575 0.00491 -3.13503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001359 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.801801e-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 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7708 1.4277 1.4262 1.225 1.5212 1.5052 1.3426 1.4466 1.385 1.3699 1.3138 1.3832 1.5315 1.5308 1.5333 1.5278 1.535 1.0957 1.0892 1.5328 1.0904 1.0924 1.0915 1.0908 1.0884 1.093 1.094 1.0894 1.0928 1.0934 1.0893 1.5431 1.0942 1.093 1.5116 1.0948 1.0944 1.3984 1.4003 1.3675 1.0763 1.0788 1.3948 1.0849 1.3929 1.0853 1.0792 1.3895 1.0831 1.3916 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.7502 110.09 129.2885 119.6398 128.2922 124.1523 107.0898 105.7111 101.2706 107.3521 109.5444 112.8115 111.6388 113.3954 99.5663 112.5907 110.5885 111.2112 109.9228 112.2758 104.1994 110.9395 108.1191 111.7073 112.4917 109.2523 114.0753 109.006 107.7528 108.5849 109.6019 107.6327 108.5201 111.3931 111.2767 108.62 108.2004 108.7428 110.8675 108.8089 111.6663 108.2277 108.9075 108.2668 110.459 109.1857 111.3775 108.4457 108.9287 108.3731 111.7519 110.3667 109.8296 108.2563 109.4198 107.0906 125.3678 117.725 116.907 112.9944 108.4623 109.2621 109.498 109.4102 107.0355 121.2577 120.5124 118.1714 105.3693 121.9798 132.6078 111.3976 121.7524 126.8219 121.4283 119.6778 118.8931 121.4024 119.6643 118.9332 110.4021 121.791 127.8027 118.7774 120.6261 120.5963 118.8017 120.6764 120.5218 119.3151 119.2673 121.4175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -34.2116 -152.665 83.8057 43.9111 -76.4415 163.7782 12.0925 126.532 -104.3972 -156.3177 -41.8782 87.1926 12.1463 130.0198 -103.4765 -178.1595 -60.2859 66.2177 165.6844 -14.1503 -1.7777 178.3875 109.1513 -71.0009 -61.9838 117.8639 -173.6091 4.2825 -1.2764 176.6153 174.5708 -7.2326 1.8404 -179.963 -1.5806 -179.6649 0.7353 -178.5731 -50.826 -172.3666 71.1028 -161.531 76.9284 -39.6022 70.3099 -51.2307 -167.7613 50.2846 -69.2453 169.2279 161.6273 42.0973 -79.4294 -69.6104 170.8597 49.3329 -32.4287 87.4068 -149.2988 -151.3286 -31.4931 91.8014 83.7005 -156.464 -33.1696 -48.2532 -167.166 73.3878 62.5131 -56.3997 -175.846 -173.8468 67.2404 -52.2058 58.0578 177.2262 -63.1301 -50.9064 68.262 -172.0944 -175.2634 -56.095 63.5487 -176.7846 -56.2607 61.5861 -55.0116 65.5124 -176.6408 62.31 -177.1661 -59.3193 -59.2163 179.187 62.8375 179.0355 57.4388 -58.9107 62.6491 -58.9476 -175.2971 104.9407 -72.2261 -134.0484 48.7848 -17.0299 165.8032 -177.0047 2.6845 0.2265 179.9157 177.0508 -2.8048 -0.2019 179.9425 0.3579 179.6139 -177.212 2.044 0.0217 179.874 -179.6698 0.1824 -0.07 179.8834 179.7867 -0.26 179.7886 -0.3068 -0.0637 179.8409 -179.7648 0.3305 0.2817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0620811063 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.370523 0.000000 7.880874 4.426038 0.000000 7.714756 2.256899 2.269501 0.000000 8.432582 4.261220 2.264707 2.355742 0.000000 9.176151 6.109666 4.081429 4.493379 2.200942 0.000000 7.616878 1.407336 3.651114 1.501608 2.959883 4.732691 0.000000 7.689767 2.304535 2.798801 1.483180 3.730210 5.901352 2.448650 0.000000 8.004239 1.405360 4.209987 2.279875 4.593817 6.679008 2.280445 1.523527 0.000000 6.645873 2.365984 4.084723 2.508127 3.108251 4.338536 1.527988 3.546455 3.537548 0.000000 9.034746 2.392195 4.541757 2.524801 3.329341 4.826570 1.525300 3.486557 3.057104 2.545172 0.000000 8.956907 3.622440 3.021268 2.504609 4.292657 6.471851 3.671677 1.520144 2.503283 4.907389 4.317297 0.000000 6.464438 3.002136 3.062643 2.498421 4.438884 6.453485 3.341161 1.527942 2.500552 3.922468 4.682360 2.521848 0.000000 6.714088 2.876643 5.602881 3.873130 4.515278 5.418628 2.563959 4.707063 4.267511 1.524756 3.127065 6.115036 5.021426 0.000000 7.871043 3.542971 1.212498 1.339324 1.428558 3.559099 2.556678 2.442076 3.572054 3.063005 3.368600 3.024694 3.090758 4.572746 0.000000 6.023862 4.260715 6.374337 5.021811 5.265580 5.701219 3.915696 5.886026 5.622362 2.532968 4.551817 7.337514 5.916576 1.532970 5.468044 0.000000 4.521949 4.566152 6.302750 5.242697 5.668721 6.229653 4.427002 5.880480 5.790453 3.048112 5.436061 7.375474 5.521010 2.524458 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4.137280 4.003271 2.750797 1.088420 4.783882 5.349221 3.484586 3.424841 4.596289 5.558516 2.575439 4.053259 5.887465 6.490047 3.474431 7.021699 7.537914 7.753828 3.839407 5.036467 2.469444 3.697889 1.765867 1.771296 0.000000 10.215280 3.831677 3.399060 2.703930 4.342438 6.527436 3.657442 2.172200 2.801597 5.075801 3.753410 1.092960 3.491455 6.211032 3.232886 7.574920 7.933841 4.672648 5.631012 8.170557 8.344939 6.030520 8.777260 8.940989 9.131778 2.477047 3.531484 5.405383 5.276926 4.590763 2.987081 4.282720 0.000000 9.969888 4.064253 3.992101 3.443259 5.450887 7.661406 4.409828 2.146852 2.721768 5.738014 4.913581 1.094027 2.831158 6.762426 4.094039 8.119605 8.259312 6.091623 6.578677 8.568444 8.384609 7.403022 8.978288 8.801031 9.077901 2.735601 2.895291 6.312186 5.689526 5.594066 4.282841 5.640319 1.771861 0.000000 9.435195 4.467614 2.488622 2.905731 4.295059 6.428808 4.292710 2.179459 3.482687 5.425789 4.888425 1.089395 2.754935 6.731722 2.952601 7.921985 7.949859 5.017267 5.346602 7.975644 8.269798 6.253792 8.313950 8.599283 8.608618 3.672852 3.987837 5.758580 5.272921 5.807045 4.396561 5.322496 1.775667 1.769411 0.000000 6.266548 2.749042 3.609804 2.737065 4.510215 6.245610 3.234330 2.173240 2.686200 3.590274 4.674221 3.487518 1.092773 4.452159 3.391462 5.397981 5.028558 5.677500 5.008949 5.334145 4.893163 6.590469 5.512080 5.082117 5.378792 3.757249 2.680747 4.428253 2.936336 5.175738 4.902540 5.342841 4.322428 3.787250 3.786375 0.000000 7.712264 3.639512 3.936686 3.439873 5.446164 7.425433 4.269142 2.157495 2.807586 5.061673 5.443346 2.748529 1.093383 5.965550 4.071861 7.067729 6.792404 6.521515 6.164530 7.087937 6.608952 7.612062 7.210424 6.735410 7.028614 3.653091 2.511704 5.847805 4.575682 6.008370 5.313354 6.202518 3.778036 2.596758 3.007366 1.773622 0.000000 6.945852 3.927596 2.454802 2.789418 4.168681 6.006147 3.969320 2.182153 3.468183 4.499670 5.239972 2.838366 1.089314 5.709514 2.850994 6.615266 6.213967 5.394256 4.707014 6.179391 6.286044 6.351219 6.225655 6.332898 6.292985 4.316883 3.674023 5.040287 3.860713 6.010008 5.258438 5.728331 3.803282 3.273755 2.615467 1.775684 1.770009 0.000000 7.844218 3.133013 6.251005 4.278852 4.826008 5.525809 2.803084 5.167684 4.495025 2.171203 2.871979 6.413909 5.817334 1.094169 5.072024 2.153212 3.469858 4.939910 5.223877 4.416636 4.187804 5.356012 5.679964 5.500459 6.114917 4.756036 5.095527 2.520764 3.069020 2.322324 3.889275 3.101337 6.310558 7.033985 7.093522 5.236341 6.594108 6.429180 0.000000 6.677161 2.532483 6.044728 4.110541 5.157721 6.109433 2.834849 4.636019 3.925320 2.163482 3.633271 6.075414 4.877371 1.092950 5.026053 2.167327 2.813520 5.701346 5.479266 3.977957 2.988782 6.233640 4.968636 4.208778 5.042174 4.521118 4.221210 3.051929 2.487884 3.284284 4.505186 4.176604 6.260702 6.545206 6.749318 4.080142 5.542329 5.574112 1.759159 0.000000 6.542897 4.890020 7.598323 5.980236 6.167904 6.247499 4.718900 6.837833 6.313061 3.478961 5.205643 8.260357 7.020173 2.156379 6.546285 1.094841 2.142059 6.499828 6.040921 3.314152 2.752736 6.525757 4.504883 4.103421 4.798922 6.833786 6.687470 3.723609 3.788993 4.764920 6.251475 5.299988 8.366077 8.861343 8.814684 6.161320 7.796505 7.513526 2.445650 2.472590 0.000000 6.533507 4.882853 6.612210 5.291134 4.869084 4.595576 4.211880 6.446403 6.246994 2.804128 4.625062 7.763073 6.746786 2.166396 5.554893 1.094426 2.140633 5.087822 4.586636 2.626738 3.409420 4.904893 4.016667 4.570697 4.790957 6.730096 6.856157 2.538371 3.192614 4.473687 5.713298 4.399129 7.792019 8.537847 8.170875 6.034614 7.682937 7.044070 2.467216 3.065038 1.760260 0.000000 9.771509 4.829756 3.678999 3.249651 2.157689 3.317776 3.502926 4.518335 5.069064 4.020047 2.992852 4.693677 5.658423 5.213318 2.861152 6.072945 6.708172 1.076286 3.239254 6.587052 7.742341 2.240849 7.507524 8.548137 8.424710 4.941954 6.150533 3.422097 4.588281 3.937380 3.072287 2.235758 4.136691 5.729305 4.797901 5.935609 6.567577 5.643308 5.099796 5.960233 6.964035 5.686307 0.000000 6.013697 5.274807 3.042202 3.707491 2.143771 2.142173 4.231197 4.861483 5.838743 3.587015 5.163661 5.711591 4.809576 4.883581 2.767079 4.986116 4.587978 3.243474 1.078813 3.758536 5.490077 3.204748 4.035816 5.697656 5.036877 6.484872 6.572396 3.132266 3.085155 5.952621 5.756623 4.841666 5.998536 6.681353 5.449389 4.636629 5.872065 4.322974 5.569090 5.505265 6.076186 4.757474 4.217883 0.000000 4.875397 5.735670 5.955215 5.433577 4.481808 3.725310 4.954742 6.594199 6.895534 3.485471 5.796376 7.876005 6.502101 3.695671 5.219989 2.742778 2.152848 5.093708 3.608367 1.084850 3.388469 4.671476 2.141212 3.871419 3.375849 7.592476 7.475681 3.095107 3.168505 6.038507 6.782631 5.504579 8.114585 8.720939 7.985450 5.802557 7.504916 6.449904 4.428182 4.399671 3.603083 2.389189 6.004934 3.338744 0.000000 4.875489 4.792488 7.515327 6.078372 6.808645 7.289027 5.151940 6.474740 6.008156 4.094164 6.192667 8.000729 6.116118 3.181551 6.722450 2.729182 2.154727 7.591105 6.659333 3.388461 1.085260 7.837166 3.872406 2.140232 3.377163 6.824833 6.004367 4.790411 3.772379 5.921666 7.078544 6.605879 8.427485 8.397534 8.505425 5.062822 6.680535 6.633807 4.010924 2.653825 2.624056 3.761030 8.103087 6.307452 4.291477 0.000000 9.677571 6.731032 5.333174 5.321154 3.244955 2.156590 5.305669 6.781804 7.350206 5.004650 4.976073 7.212505 7.599429 5.944025 4.631170 6.139302 6.701827 2.200962 3.175750 6.209025 8.002508 1.079241 7.137132 8.756105 8.355174 7.407455 8.389766 3.973151 5.474028 5.635197 5.464190 3.960102 6.813126 8.286565 7.166401 7.626219 8.637033 7.412502 5.865567 6.948559 7.004244 5.342696 2.758498 4.193989 5.284406 8.572252 0.000000 2.873690 7.029093 6.492057 6.562166 5.756210 5.102845 6.488577 7.421644 7.974697 5.185870 7.649526 8.674296 6.825314 5.553094 6.171746 4.693355 3.417118 6.713415 4.693763 2.158233 3.870287 6.347813 1.083101 3.406224 2.153103 8.864862 8.351753 5.063716 4.404741 8.010672 8.518788 7.503859 9.171715 9.424028 8.579313 6.089042 7.707751 6.531187 6.495407 5.916840 5.425660 4.700152 7.693176 3.886500 2.470855 4.955498 7.075642 0.000000 2.873290 6.282732 7.950921 7.107212 7.711055 8.084640 6.641385 7.316871 7.221035 5.614185 7.955134 8.789336 6.459564 5.224438 7.488609 4.684763 3.417490 8.764269 7.308771 3.869727 2.157018 8.942358 3.405407 1.083120 2.154209 8.216967 7.064233 6.247806 4.858543 7.923261 8.757416 8.347193 9.451472 9.126616 9.067590 5.388962 6.907850 6.714710 6.217871 4.761796 4.829249 5.525878 9.425928 6.617960 4.954521 2.470600 9.782838 4.298665 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706379 0.1297872 0.1206895 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= 723 723 723 723 723 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2425.9027357407 49 49 49 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 -0.0614624564 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 727 A 702 A 702 1109 727 96 96 2426.9310115649 49 49 49 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 -0.0618757704 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 727 A 702 A 702 1109 727 96 96 2431.0973107828 49 49 49 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 -0.0618145174 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 727 A 702 A 702 1109 727 96 96 2435.4125276344 49 49 49 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 -0.0621095288 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 727 A 702 A 702 1109 727 96 96 2437.0650040587 49 49 49 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 -0.0622074778 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 727 A 702 A 702 1109 727 96 96 2443.6722337768 49 49 49 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 -0.0626374624 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 727 A 702 A 702 1109 727 96 96 2440.8569275268 49 49 49 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 -0.0624032675 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 727 A 702 A 702 1109 727 96 96 2439.4479320636 49 49 49 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 -0.0622864484 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 727 A 702 A 702 1109 727 96 96 2439.8071060308 49 49 49 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 -0.0623405461 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 727 A 702 A 702 1109 727 96 96 2440.9572542370 49 49 49 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 -0.0624212687 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 727 A 702 A 702 1109 727 96 96 2453.0443690208 49 49 49 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 -0.0634377062 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 727 A 702 A 702 1109 727 96 96 2443.2872903204 49 49 49 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 -0.0625982363 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 727 A 702 A 702 1109 727 96 96 2441.9461455479 49 49 49 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 -0.0624954283 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 727 A 702 A 702 1109 727 96 96 2443.6308026018 49 49 49 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 -0.0626424673 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 727 A 702 A 702 1109 727 96 96 2441.9912863816 49 49 49 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 -0.0625176877 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 727 A 702 A 702 1109 727 96 96 2441.0345655468 49 49 49 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 -0.0624623077 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 727 A 702 A 702 1109 727 96 96 2441.3151862404 49 49 49 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 -0.0624865186 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 727 A 702 A 702 1109 727 96 96 2441.0907557513 49 49 49 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 -0.0624670660 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 727 A 702 A 702 1109 727 96 96 2441.0517333788 49 49 49 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 -0.0624637799 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 727 A 702 A 702 1109 727 96 96 2441.2171166129 49 49 49 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 -0.0624691819 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 727 A 702 A 702 1109 727 96 96 2441.4480712339 49 49 49 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 -0.0624764308 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 727 A 702 A 702 1109 727 96 96 2441.4496058475 49 49 49 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 -0.0624760815 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= 702 RedAO= T EigKep= 1.30D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.59D-07 NBFU= 701 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= 722 722 722 722 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04387845108 -1513.30795376786 -0.264075316773 -1513.69288843583 -0.384934667974 -1513.32165808092 0.371230354910 -1513.74263046309 -0.420972382174 -1513.77575183397 -0.033121370880 -1513.77617350332 -0.000421669348 -1513.77618382168 -0.000010318362 -1513.77618679886 -0.000002977173 -1513.77618692649 -0.000000127631 -1513.77618693960 -0.000000013118 -1513.77618694100 -0.000000001397 -1513.77618694118 -0.000000000174 -1513.77618694120 -0.000000000025 -1513.77618694098 0.000000000220 -1513.77618694104 -0.000000000058 -1513.77618694 16 1.508738577111e+03 -8.431397769930e+03 2.965607079322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 9.25374818e-01 1.44706251e+00 2.68683708e+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 48 49 17 8 8 7 7 7 6 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 -0.006489587 0.002964792 -0.013614119 -0.005025869 0.014616747 0.003518189 0.000425503 -0.007134153 -0.018241627 0.000299612 -0.004319762 -0.000790617 0.000517365 0.002450197 -0.000371581 -0.010370602 -0.009787818 0.006514242 -0.004982795 -0.005987631 0.009872615 0.004092762 0.003142349 -0.005336517 0.010938779 0.004905416 -0.006483251 -0.003402147 -0.002370762 -0.000838465 0.004274368 -0.001275560 0.005696174 0.004395603 -0.002679126 -0.002112501 -0.004314328 0.001720425 -0.004159129 0.002489571 0.002134534 0.003131923 0.000655645 0.005265527 0.007652366 -0.002090950 -0.000599557 0.003385043 -0.000522898 -0.000253686 0.002545983 0.010036620 -0.000116888 0.004678284 -0.010919391 0.004106777 -0.011914944 -0.000334234 -0.004712582 0.001382652 0.001943326 0.003939301 0.002232669 0.006568338 -0.004967839 0.010681626 -0.001964432 -0.004488117 -0.001807424 0.000468222 0.005033058 -0.001055991 0.003305086 -0.001445663 0.006638906 -0.001016063 -0.000835162 0.001295030 -0.001283237 0.000115702 0.000126847 0.001089195 -0.000800279 -0.000304790 0.001668780 0.000490618 -0.000562961 -0.001293194 0.001885579 -0.000881938 0.000628177 0.000168263 -0.001774165 -0.001176600 -0.000890800 -0.000616885 0.000213375 -0.000639697 0.001743641 0.000329662 0.001738848 -0.000705649 -0.001753742 -0.001332521 -0.000318974 -0.000463654 0.000237875 0.002073506 0.001644201 0.000901173 -0.000532081 0.000039296 -0.002290905 0.000478562 0.001082598 -0.000386948 0.000865088 0.000747515 0.000431273 -0.001326093 -0.000505634 0.001486530 0.000634444 -0.000146625 -0.001355656 -0.000115214 -0.000460999 0.000604391 -0.000828429 0.000663346 0.000682459 -0.000508618 0.000275961 -0.000905575 0.000687515 0.000725866 0.000438500 0.000832322 0.000055557 -0.000388378 0.000469050 -0.000692520 -0.000344056 -0.001014831 -0.000364831 0.000848788 -0.000919883 0.018241627 0.004222624 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78006000937 -1513.78006148931 -0.000001479945 -1513.78006150075 -0.000000011440 -1513.78006150439 -0.000000003637 -1513.78006150510 -0.000000000709 -1513.78006150512 -0.000000000027 -1513.78006150520 -0.000000000079 -1513.78006150499 0.000000000214 -1513.78006150 8 1.508072190160e+03 -8.427275444892e+03 2.964039066460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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) PT338991.200S Wed Dec 8 09:44:53 2021 1.94225722e+00 1.75291571e+00 2.55070398e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7800615 3.519E-9 4.687E-6 5.2671668,-8.2079544,2.9407876,1.8687279,0.199053,-4.0527657 C01 [X(C19H24Cl1N3O2)] 2.6399144 1.9515678 1.6041829 0.000000529 0.000002783 -0.000000722 0.000008513 -0.000004414 0.000006160 0.000005076 0.000002010 -0.000000536 0.000006858 -0.000000387 0.000007851 0.000016661 -0.000014746 -0.000002652 -0.000001455 -0.000002483 -0.000013952 0.000004274 -0.000001615 -0.000004033 -0.000000919 0.000005383 -0.000000864 -0.000008043 0.000002878 0.000002572 -0.000007164 0.000004078 -0.000003282 -0.000009170 -0.000004074 -0.000002891 0.000000157 0.000002182 0.000001583 0.000002703 0.000001853 0.000004756 -0.000004339 -0.000001802 0.000006240 -0.000010097 0.000010803 -0.000016857 0.000004485 -0.000003468 -0.000002675 -0.000000428 -0.000007101 -0.000000308 -0.000009401 0.000008088 0.000009680 -0.000006574 0.000007853 0.000004781 0.000002463 -0.000000217 0.000005263 0.000001522 0.000001717 -0.000001969 0.000005878 -0.000007741 -0.000007969 -0.000003867 0.000001731 -0.000006393 0.000001565 0.000002781 0.000004493 -0.000001899 -0.000003775 -0.000000165 0.000000136 0.000000683 0.000002885 0.000000558 0.000002733 0.000003200 -0.000001561 -0.000003957 0.000000645 -0.000002561 -0.000000564 0.000000874 -0.000001803 -0.000001834 0.000005041 0.000000163 0.000002088 0.000000022 0.000000352 -0.000006876 -0.000000151 0.000001472 0.000003280 -0.000000307 0.000001508 0.000004356 0.000000659 0.000002250 0.000005124 0.000000385 0.000000229 0.000003633 0.000000017 0.000000707 0.000006631 0.000002924 0.000001401 0.000004455 -0.000000372 -0.000000241 -0.000001966 0.000002959 -0.000000386 -0.000002277 0.000003048 -0.000002703 -0.000004981 0.000004693 0.000000488 -0.000005541 -0.000001847 0.000001818 -0.000000175 -0.000004150 -0.000000052 -0.000000537 -0.000003952 0.000000386 -0.000002569 -0.000003689 -0.000000344 -0.000001638 0.000003701 0.000000174 -0.000002747 -0.000005535 0.000001290 -0.000000479 -0.000002092 -0.000000610 0.000000836 0.000002932 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization oxpoconazole CONF232 octanol EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF232 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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/oxpoconazole/octanol/CONF232/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 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7708 1.4277 1.4262 1.225 1.5212 1.5052 1.3426 1.4466 1.385 1.3699 1.3138 1.3832 1.5315 1.5308 1.5333 1.5278 1.535 1.0957 1.0892 1.5328 1.0904 1.0924 1.0915 1.0908 1.0884 1.093 1.094 1.0894 1.0928 1.0934 1.0893 1.5431 1.0942 1.093 1.5116 1.0948 1.0944 1.3984 1.4003 1.3675 1.0763 1.0788 1.3948 1.0849 1.3929 1.0853 1.0792 1.3895 1.0831 1.3916 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.7502 110.09 129.2885 119.6398 128.2922 124.1523 107.0898 105.7111 101.2706 107.3521 109.5444 112.8115 111.6388 113.3954 99.5663 112.5907 110.5885 111.2112 109.9228 112.2758 104.1994 110.9395 108.1191 111.7073 112.4917 109.2523 114.0753 109.006 107.7528 108.5849 109.6019 107.6327 108.5201 111.3931 111.2767 108.62 108.2004 108.7428 110.8675 108.8089 111.6663 108.2277 108.9075 108.2668 110.459 109.1857 111.3775 108.4457 108.9287 108.3731 111.7519 110.3667 109.8296 108.2563 109.4198 107.0906 125.3678 117.725 116.907 112.9944 108.4623 109.2621 109.498 109.4102 107.0355 121.2577 120.5124 118.1714 105.3693 121.9798 132.6078 111.3976 121.7524 126.8219 121.4283 119.6778 118.8931 121.4024 119.6643 118.9332 110.4021 121.791 127.8027 118.7774 120.6261 120.5963 118.8017 120.6764 120.5218 119.3151 119.2673 121.4175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -34.2116 -152.665 83.8057 43.9111 -76.4415 163.7782 12.0925 126.532 -104.3972 -156.3177 -41.8782 87.1926 12.1463 130.0198 -103.4765 -178.1595 -60.2859 66.2177 165.6844 -14.1503 -1.7777 178.3875 109.1513 -71.0009 -61.9838 117.8639 -173.6091 4.2825 -1.2764 176.6153 174.5708 -7.2326 1.8404 -179.963 -1.5806 -179.6649 0.7353 -178.5731 -50.826 -172.3666 71.1028 -161.531 76.9284 -39.6022 70.3099 -51.2307 -167.7613 50.2846 -69.2453 169.2279 161.6273 42.0973 -79.4294 -69.6104 170.8597 49.3329 -32.4287 87.4068 -149.2988 -151.3286 -31.4931 91.8014 83.7005 -156.464 -33.1696 -48.2532 -167.166 73.3878 62.5131 -56.3997 -175.846 -173.8468 67.2404 -52.2058 58.0578 177.2262 -63.1301 -50.9064 68.262 -172.0944 -175.2634 -56.095 63.5487 -176.7846 -56.2607 61.5861 -55.0116 65.5124 -176.6408 62.31 -177.1661 -59.3193 -59.2163 179.187 62.8375 179.0355 57.4388 -58.9107 62.6491 -58.9476 -175.2971 104.9407 -72.2261 -134.0484 48.7848 -17.0299 165.8032 -177.0047 2.6845 0.2265 179.9157 177.0508 -2.8048 -0.2019 179.9425 0.3579 179.6139 -177.212 2.044 0.0217 179.874 -179.6698 0.1824 -0.07 179.8834 179.7867 -0.26 179.7886 -0.3068 -0.0637 179.8409 -179.7648 0.3305 0.2817 -179.6229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00167 0.00208 0.00283 0.00291 0.00321 0.00355 0.00365 0.00585 0.00725 0.01188 0.01312 0.01486 0.01521 0.01716 0.01740 0.01997 0.02041 0.02252 0.02529 0.02568 0.02638 0.02862 0.02895 0.03134 0.03610 0.03777 0.03890 0.03963 0.04002 0.04318 0.04353 0.04412 0.04482 0.04511 0.04567 0.04622 0.04644 0.04680 0.04722 0.04938 0.05388 0.05671 0.06108 0.06408 0.06728 0.06985 0.07587 0.07835 0.07884 0.08880 0.09346 0.09868 0.09931 0.10343 0.10579 0.11209 0.11516 0.11677 0.11830 0.11983 0.12096 0.12282 0.12368 0.12423 0.12595 0.13036 0.13269 0.14127 0.14501 0.14769 0.14876 0.15046 0.15134 0.15462 0.17290 0.17907 0.18478 0.18572 0.18762 0.19229 0.19865 0.20037 0.20247 0.22241 0.22577 0.22993 0.23374 0.23893 0.24406 0.24790 0.25154 0.26412 0.26521 0.27287 0.28076 0.28551 0.29149 0.29663 0.30555 0.31751 0.32392 0.32594 0.32844 0.32899 0.33053 0.33290 0.33437 0.33460 0.33634 0.33712 0.33786 0.33999 0.34141 0.34233 0.34299 0.34587 0.34684 0.34707 0.34941 0.35002 0.35352 0.35630 0.35823 0.35920 0.36063 0.36932 0.37143 0.37714 0.40043 0.40773 0.41666 0.43236 0.46013 0.46099 0.46229 0.50192 0.51239 0.57122 0.77231 0.81396 Angle between quadratic step and forces= 76.42 degrees. 1 2 0.00098394 0.00000036 0.00000020 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 R50 R51 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 A91 A92 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 3.34641 2.69790 2.69514 2.31496 2.87468 2.84448 2.53711 2.73375 2.61729 2.58866 2.48276 2.61386 2.89404 2.89285 2.89748 2.88718 2.90071 2.07049 2.05830 2.89660 2.06055 2.06440 2.06272 2.06132 2.05682 2.06540 2.06741 2.05866 2.06504 2.06619 2.05850 2.91609 2.06768 2.06538 2.85653 2.06895 2.06816 2.64263 2.64617 2.58428 2.03389 2.03866 2.63588 2.05007 2.63219 2.05084 2.03947 2.62578 2.04676 2.62971 2.04680 1.88059 1.92143 2.25651 2.08811 2.23912 2.16687 1.86907 1.84501 1.76751 1.87365 1.91191 1.96893 1.94846 1.97912 1.73776 1.96508 1.93013 1.94100 1.91852 1.95958 1.81862 1.93626 1.88703 1.94966 1.96335 1.90681 1.99099 1.90251 1.88064 1.89516 1.91291 1.87855 1.89403 1.94418 1.94215 1.89578 1.88845 1.89792 1.93500 1.89907 1.94894 1.88893 1.90079 1.88961 1.92787 1.90565 1.94390 1.89273 1.90116 1.89147 1.95044 1.92626 1.91689 1.88943 1.90974 1.86908 2.18808 2.05469 2.04041 1.97212 1.89302 1.90698 1.91110 1.90957 1.86812 2.11635 2.10334 2.06248 1.83904 2.12895 2.31444 1.94425 2.12498 2.21346 2.11932 2.08877 2.07508 2.11887 2.08854 2.07578 1.92688 2.12565 2.23058 2.07306 2.10532 2.10480 2.07348 2.10620 2.10350 2.08244 2.08161 2.11914 -0.59711 -2.66451 1.46269 0.76639 -1.33416 2.85847 0.21105 2.20840 -1.82207 -2.72826 -0.73091 1.52180 0.21199 2.26927 -1.80601 -3.10947 -1.05219 1.15572 2.89174 -0.24697 -0.03103 3.11345 1.90505 -1.23920 -1.08182 2.05711 -3.03005 0.07474 -0.02228 3.08252 3.04684 -0.12623 0.03212 -3.14095 -0.02759 -3.13574 0.01283 -3.11669 -0.88708 -3.00836 1.24098 -2.81925 1.34265 -0.69119 1.22714 -0.89414 -2.92799 0.87763 -1.20856 2.95358 2.82093 0.73474 -1.38631 -1.21493 2.98206 0.86102 -0.56599 1.52554 -2.60575 -2.64118 -0.54966 1.60224 1.46085 -2.73081 -0.57892 -0.84218 -2.91760 1.28086 1.09106 -0.98436 -3.06909 -3.03420 1.17357 -0.91116 1.01330 3.09318 -1.10183 -0.88848 1.19140 -3.00361 -3.05892 -0.97904 1.10913 -3.08547 -0.98193 1.07488 -0.96013 1.14341 -3.08296 1.08751 -3.09213 -1.03532 -1.03352 3.12740 1.09672 3.12476 1.00250 -1.02818 1.09343 -1.02883 -3.05951 1.83156 -1.26058 -2.33959 0.85145 -0.29723 2.89381 -3.08931 0.04685 0.00395 3.14012 3.09012 -0.04895 -0.00352 3.14059 0.00625 3.13485 -3.09293 0.03567 0.00038 3.13939 -3.13583 0.00318 -0.00122 3.13956 3.13787 -0.00454 3.13790 -0.00535 -0.00111 3.13882 -3.13749 0.00577 0.00492 -3.13501 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 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 -0.00001 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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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3.13955 3.13786 -0.00454 3.13791 -0.00533 -0.00108 3.13887 -3.13748 0.00575 0.00491 -3.13504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.004896 0.000984 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.781220e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2441.4496058475 49 49 49 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 -0.0624760815 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.796273 0.000000 7.836920 4.472792 0.000000 7.799123 2.280627 2.281927 0.000000 7.745746 4.274618 2.289623 2.377641 0.000000 7.666058 6.025834 4.162387 4.490762 2.217176 0.000000 7.763174 1.427669 3.708521 1.521217 2.978179 4.687410 0.000000 8.174101 2.336201 2.813344 1.505235 3.777107 5.920587 2.480503 0.000000 8.591600 1.426208 4.241775 2.320299 4.666341 6.698278 2.305172 1.533280 0.000000 6.651301 2.384907 4.221630 2.542815 3.008862 4.068592 1.531460 3.646170 3.590013 0.000000 9.151248 2.417428 4.548929 2.524874 3.470297 5.012439 1.530830 3.434798 3.023576 2.559417 0.000000 9.485082 3.650986 3.013334 2.523265 4.383839 6.595084 3.668683 1.527829 2.525933 4.970450 4.181548 0.000000 7.144076 3.057140 3.055195 2.499387 4.398495 6.342191 3.413950 1.534991 2.512195 4.108391 4.689738 2.543310 0.000000 6.782349 2.841780 5.732081 3.897545 4.477807 5.201504 2.571013 4.757332 4.258464 1.532815 3.201648 6.136462 5.153215 0.000000 7.684389 3.567847 1.225025 1.342582 1.446638 3.595547 2.589048 2.463151 3.612528 3.111293 3.402800 3.052185 3.068019 4.627877 0.000000 6.074279 4.302743 6.565903 5.075948 5.121944 5.230152 3.932017 6.034932 5.703816 2.546349 4.562764 7.446252 6.211443 1.543128 5.532272 0.000000 4.563897 4.752121 6.430583 5.301255 5.303021 5.335482 4.484850 6.141610 6.042158 3.038807 5.475956 7.610188 5.950503 2.547280 5.593553 1.511610 0.000000 8.907160 4.878936 3.375719 3.201582 1.385011 2.258814 3.476391 4.617019 5.290540 3.613325 3.347422 5.017472 5.521562 4.885022 2.548368 5.535712 6.018823 0.000000 6.952504 5.130111 3.010919 3.458013 1.369858 1.313822 3.893539 4.799281 5.700959 3.387454 4.542211 5.540668 5.083288 4.727531 2.488833 4.959417 4.887348 2.215822 0.000000 4.028357 5.485042 6.112506 5.468063 4.950552 4.578569 4.958740 6.439309 6.656345 3.486421 5.986118 7.819664 6.160938 3.519713 5.418715 2.536585 1.398420 5.733132 4.205040 0.000000 4.027750 4.951980 7.007584 5.834563 6.260859 6.551381 5.069269 6.370032 6.155389 3.838314 6.203776 7.889100 5.934367 3.226417 6.276155 2.528871 1.400294 7.112443 5.933178 2.401120 0.000000 8.834932 5.892075 4.318280 4.360759 2.189163 1.383196 4.470698 5.824766 6.483161 4.179173 4.377934 6.323048 6.563603 5.287143 3.604715 5.574128 6.009154 1.367543 2.150244 5.508795 7.245571 0.000000 2.734246 6.278478 6.408592 6.124710 5.639343 5.266151 5.872294 6.928131 7.306026 4.523678 7.062508 8.281288 6.354898 4.700403 5.952145 3.824495 2.436261 6.601587 4.763347 1.394848 2.787187 6.377756 0.000000 2.735306 5.812821 7.275443 6.456739 6.828921 7.064282 5.965908 6.862804 6.847350 4.801746 7.248593 8.347289 6.133313 4.481231 6.749271 3.817635 2.435887 7.840053 6.354705 2.786615 1.392897 7.939724 2.425510 0.000000 1.770846 6.406505 6.980135 6.573880 6.535037 6.486647 6.306099 7.114811 7.377833 5.072231 7.613572 8.522542 6.329863 5.072812 6.585081 4.303660 2.793056 7.595154 5.824166 2.396331 2.396740 7.539844 1.389505 1.391583 0.000000 9.631340 2.086012 4.719859 2.809444 5.012382 7.066576 2.705489 2.189547 1.095656 4.157920 2.836161 2.607462 3.445560 4.761626 4.057392 6.277156 6.813801 5.377853 6.187187 7.452861 7.024349 6.638792 8.208267 7.816461 8.359429 0.000000 8.606856 2.046132 4.976382 3.259623 5.618327 7.620250 3.234860 2.194329 1.089207 4.319771 4.023843 3.065166 2.603811 4.785900 4.492021 6.175797 6.389071 6.335048 6.562996 7.094152 6.262386 7.499454 7.627951 6.852495 7.501250 1.781524 0.000000 6.957200 3.324404 4.226716 2.916760 2.482823 3.127587 2.149883 4.270916 4.409724 1.090396 2.728540 5.424784 4.827817 2.145659 3.090432 2.727065 3.307760 2.859540 2.703198 3.434951 4.390423 3.196842 4.564122 5.326551 5.379068 4.845848 5.249119 0.000000 5.690405 2.695690 3.898861 2.612341 3.088811 4.125599 2.135187 3.543378 3.749098 1.092434 3.467892 4.952569 3.593039 2.160199 2.994295 2.801638 2.705452 4.037035 3.219889 2.965318 3.336579 4.543994 3.750205 4.052305 4.210390 4.533729 4.329109 1.761826 0.000000 9.406607 2.578483 5.568131 3.434358 4.430345 5.756692 2.143930 4.168041 3.390448 2.865589 1.091544 5.000533 5.335937 2.945848 4.410209 4.331919 5.437769 4.267176 5.372432 6.159769 6.095744 5.141625 7.319806 7.264091 7.791138 3.147413 4.227615 3.151598 3.863251 0.000000 9.935863 2.768323 4.554956 2.664241 3.878155 5.639782 2.179791 3.246401 2.841169 3.501630 1.090804 3.619340 4.692242 4.214990 3.564832 5.624171 6.476356 3.693900 5.117392 6.961036 7.123455 4.889386 7.964292 8.106999 8.472195 2.313668 3.856855 3.701997 4.279857 1.772471 0.000000 9.311047 3.360973 4.593379 2.947170 3.055785 4.276672 2.176540 4.137280 4.003271 2.750797 1.088420 4.783882 5.349221 3.484586 3.424841 4.596289 5.558516 2.575439 4.053259 5.887465 6.490047 3.474431 7.021699 7.537914 7.753828 3.839407 5.036467 2.469444 3.697889 1.765867 1.771296 0.000000 10.215280 3.831677 3.399060 2.703930 4.342438 6.527436 3.657442 2.172200 2.801597 5.075801 3.753410 1.092960 3.491455 6.211032 3.232886 7.574920 7.933841 4.672648 5.631012 8.170557 8.344939 6.030520 8.777260 8.940989 9.131778 2.477047 3.531484 5.405383 5.276926 4.590763 2.987081 4.282720 0.000000 9.969888 4.064253 3.992101 3.443259 5.450887 7.661406 4.409828 2.146852 2.721768 5.738014 4.913581 1.094027 2.831158 6.762426 4.094039 8.119605 8.259312 6.091623 6.578677 8.568444 8.384609 7.403022 8.978288 8.801031 9.077901 2.735601 2.895291 6.312186 5.689526 5.594066 4.282841 5.640319 1.771861 0.000000 9.435195 4.467614 2.488622 2.905731 4.295059 6.428808 4.292710 2.179459 3.482687 5.425789 4.888425 1.089395 2.754935 6.731722 2.952601 7.921985 7.949859 5.017267 5.346602 7.975644 8.269798 6.253792 8.313950 8.599283 8.608618 3.672852 3.987837 5.758580 5.272921 5.807045 4.396561 5.322496 1.775667 1.769411 0.000000 6.266548 2.749042 3.609804 2.737065 4.510215 6.245610 3.234330 2.173240 2.686200 3.590274 4.674221 3.487518 1.092773 4.452159 3.391462 5.397981 5.028558 5.677500 5.008949 5.334145 4.893163 6.590469 5.512080 5.082117 5.378792 3.757249 2.680747 4.428253 2.936336 5.175738 4.902540 5.342841 4.322428 3.787250 3.786375 0.000000 7.712264 3.639512 3.936686 3.439873 5.446164 7.425433 4.269142 2.157495 2.807586 5.061673 5.443346 2.748529 1.093383 5.965550 4.071861 7.067729 6.792404 6.521515 6.164530 7.087937 6.608952 7.612062 7.210424 6.735410 7.028614 3.653091 2.511704 5.847805 4.575682 6.008370 5.313354 6.202518 3.778036 2.596758 3.007366 1.773622 0.000000 6.945852 3.927596 2.454802 2.789418 4.168681 6.006147 3.969320 2.182153 3.468183 4.499670 5.239972 2.838366 1.089314 5.709514 2.850994 6.615266 6.213967 5.394256 4.707014 6.179391 6.286044 6.351219 6.225655 6.332898 6.292985 4.316883 3.674023 5.040287 3.860713 6.010008 5.258438 5.728331 3.803282 3.273755 2.615467 1.775684 1.770009 0.000000 7.844218 3.133013 6.251005 4.278852 4.826008 5.525809 2.803084 5.167684 4.495025 2.171203 2.871979 6.413909 5.817334 1.094169 5.072024 2.153212 3.469858 4.939910 5.223877 4.416636 4.187804 5.356012 5.679964 5.500459 6.114917 4.756036 5.095527 2.520764 3.069020 2.322324 3.889275 3.101337 6.310558 7.033985 7.093522 5.236341 6.594108 6.429180 0.000000 6.677161 2.532483 6.044728 4.110541 5.157721 6.109433 2.834849 4.636019 3.925320 2.163482 3.633271 6.075414 4.877371 1.092950 5.026053 2.167327 2.813520 5.701346 5.479266 3.977957 2.988782 6.233640 4.968636 4.208778 5.042174 4.521118 4.221210 3.051929 2.487884 3.284284 4.505186 4.176604 6.260702 6.545206 6.749318 4.080142 5.542329 5.574112 1.759159 0.000000 6.542897 4.890020 7.598323 5.980236 6.167904 6.247499 4.718900 6.837833 6.313061 3.478961 5.205643 8.260357 7.020173 2.156379 6.546285 1.094841 2.142059 6.499828 6.040921 3.314152 2.752736 6.525757 4.504883 4.103421 4.798922 6.833786 6.687470 3.723609 3.788993 4.764920 6.251475 5.299988 8.366077 8.861343 8.814684 6.161320 7.796505 7.513526 2.445650 2.472590 0.000000 6.533507 4.882853 6.612210 5.291134 4.869084 4.595576 4.211880 6.446403 6.246994 2.804128 4.625062 7.763073 6.746786 2.166396 5.554893 1.094426 2.140633 5.087822 4.586636 2.626738 3.409420 4.904893 4.016667 4.570697 4.790957 6.730096 6.856157 2.538371 3.192614 4.473687 5.713298 4.399129 7.792019 8.537847 8.170875 6.034614 7.682937 7.044070 2.467216 3.065038 1.760260 0.000000 9.771509 4.829756 3.678999 3.249651 2.157689 3.317776 3.502926 4.518335 5.069064 4.020047 2.992852 4.693677 5.658423 5.213318 2.861152 6.072945 6.708172 1.076286 3.239254 6.587052 7.742341 2.240849 7.507524 8.548137 8.424710 4.941954 6.150533 3.422097 4.588281 3.937380 3.072287 2.235758 4.136691 5.729305 4.797901 5.935609 6.567577 5.643308 5.099796 5.960233 6.964035 5.686307 0.000000 6.013697 5.274807 3.042202 3.707491 2.143771 2.142173 4.231197 4.861483 5.838743 3.587015 5.163661 5.711591 4.809576 4.883581 2.767079 4.986116 4.587978 3.243474 1.078813 3.758536 5.490077 3.204748 4.035816 5.697656 5.036877 6.484872 6.572396 3.132266 3.085155 5.952621 5.756623 4.841666 5.998536 6.681353 5.449389 4.636629 5.872065 4.322974 5.569090 5.505265 6.076186 4.757474 4.217883 0.000000 4.875397 5.735670 5.955215 5.433577 4.481808 3.725310 4.954742 6.594199 6.895534 3.485471 5.796376 7.876005 6.502101 3.695671 5.219989 2.742778 2.152848 5.093708 3.608367 1.084850 3.388469 4.671476 2.141212 3.871419 3.375849 7.592476 7.475681 3.095107 3.168505 6.038507 6.782631 5.504579 8.114585 8.720939 7.985450 5.802557 7.504916 6.449904 4.428182 4.399671 3.603083 2.389189 6.004934 3.338744 0.000000 4.875489 4.792488 7.515327 6.078372 6.808645 7.289027 5.151940 6.474740 6.008156 4.094164 6.192667 8.000729 6.116118 3.181551 6.722450 2.729182 2.154727 7.591105 6.659333 3.388461 1.085260 7.837166 3.872406 2.140232 3.377163 6.824833 6.004367 4.790411 3.772379 5.921666 7.078544 6.605879 8.427485 8.397534 8.505425 5.062822 6.680535 6.633807 4.010924 2.653825 2.624056 3.761030 8.103087 6.307452 4.291477 0.000000 9.677571 6.731032 5.333174 5.321154 3.244955 2.156590 5.305669 6.781804 7.350206 5.004650 4.976073 7.212505 7.599429 5.944025 4.631170 6.139302 6.701827 2.200962 3.175750 6.209025 8.002508 1.079241 7.137132 8.756105 8.355174 7.407455 8.389766 3.973151 5.474028 5.635197 5.464190 3.960102 6.813126 8.286565 7.166401 7.626219 8.637033 7.412502 5.865567 6.948559 7.004244 5.342696 2.758498 4.193989 5.284406 8.572252 0.000000 2.873690 7.029093 6.492057 6.562166 5.756210 5.102845 6.488577 7.421644 7.974697 5.185870 7.649526 8.674296 6.825314 5.553094 6.171746 4.693355 3.417118 6.713415 4.693763 2.158233 3.870287 6.347813 1.083101 3.406224 2.153103 8.864862 8.351753 5.063716 4.404741 8.010672 8.518788 7.503859 9.171715 9.424028 8.579313 6.089042 7.707751 6.531187 6.495407 5.916840 5.425660 4.700152 7.693176 3.886500 2.470855 4.955498 7.075642 0.000000 2.873290 6.282732 7.950921 7.107212 7.711055 8.084640 6.641385 7.316871 7.221035 5.614185 7.955134 8.789336 6.459564 5.224438 7.488609 4.684763 3.417490 8.764269 7.308771 3.869727 2.157018 8.942358 3.405407 1.083120 2.154209 8.216967 7.064233 6.247806 4.858543 7.923261 8.757416 8.347193 9.451472 9.126616 9.067590 5.388962 6.907850 6.714710 6.217871 4.761796 4.829249 5.525878 9.425928 6.617960 4.954521 2.470600 9.782838 4.298665 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706379 0.1297872 0.1206895 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= 702 RedAO= T EigKep= 1.30D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.59D-07 NBFU= 701 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= 722 722 722 722 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78006150505 -1513.78006151 1 1.508072189500e+03 -8.427275446442e+03 2.964039068669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15149 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.36D+02 4.93D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 3.97D+01 1.12D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.05D-01 3.97D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.39D-03 3.57D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 2.81D-06 1.45D-04. 125 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 5.35D-09 6.88D-06. 40 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 7.96D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.05D-14 9.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 903 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.588 -7.834 359.257 44.252 0.897 345.672 349.498 -12.772 395.896 52.018 4.226 387.360 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT194064.300S Wed Dec 8 12:00:26 2021 1.94225705e+00 1.75291486e+00 2.55070369e+00 3.28587971e+02 -7.83395684e+00 3.59256806e+02 4.42520706e+01 8.97335242e-01 3.45672221e+02 -12.8522 -2.6512 -0.0017 -0.0016 -0.0012 6.4131 9.1421 18.8338 33.8475 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2962 18.1661 33.7087 41.5896 57.4731 63.5534 75.8357 88.7938 108.3103 122.3951 172.6206 185.2530 208.8339 218.3065 226.4975 246.6831 248.1218 260.1012 265.7180 273.0714 280.2676 302.1559 323.3588 362.2315 371.2458 386.2724 392.0479 398.0843 418.7671 431.3024 442.2307 490.5710 504.1224 542.0678 560.1632 565.9416 624.2387 631.5672 644.0575 655.9657 674.6523 703.1159 731.0659 771.7085 774.5215 780.4407 805.2244 814.6032 830.4932 838.0972 839.4976 849.4427 878.1229 885.7960 904.1263 922.2555 940.5364 949.2646 960.4330 966.7163 972.9475 987.4889 993.9901 1014.2732 1026.3142 1034.6615 1046.3096 1062.7161 1069.2420 1076.5533 1086.8054 1091.8813 1107.6314 1123.8709 1126.0665 1145.0727 1193.8923 1205.9077 1208.7483 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333.6394123|24.3813909|341.2898162|34.7049643|-17.1563014|358.5877693 0.000000529 0.000002786 -0.000000721 0.000008510 -0.000004418 0.000006162 0.000005073 0.000002014 -0.000000521 0.000006863 -0.000000373 0.000007870 0.000016653 -0.000014738 -0.000002662 -0.000001432 -0.000002462 -0.000013973 0.000004280 -0.000001614 -0.000004032 -0.000000925 0.000005381 -0.000000872 -0.000008045 0.000002878 0.000002572 -0.000007166 0.000004084 -0.000003279 -0.000009172 -0.000004069 -0.000002897 0.000000159 0.000002183 0.000001584 0.000002702 0.000001855 0.000004756 -0.000004342 -0.000001797 0.000006243 -0.000010082 0.000010793 -0.000016900 0.000004492 -0.000003460 -0.000002668 -0.000000435 -0.000007134 -0.000000329 -0.000009391 0.000008081 0.000009704 -0.000006614 0.000007827 0.000004805 0.000002459 -0.000000186 0.000005254 0.000001514 0.000001703 -0.000001961 0.000005857 -0.000007743 -0.000007980 -0.000003834 0.000001684 -0.000006331 0.000001591 0.000002813 0.000004520 -0.000001939 -0.000003778 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF232/ #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 oxpoconazole CONF232 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 727 A 702 A 702 1109 727 96 96 2441.4496058475 49 49 49 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 -0.0624760815 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.796273 0.000000 7.836920 4.472792 0.000000 7.799123 2.280627 2.281927 0.000000 7.745746 4.274618 2.289623 2.377641 0.000000 7.666058 6.025834 4.162387 4.490762 2.217176 0.000000 7.763174 1.427669 3.708521 1.521217 2.978179 4.687410 0.000000 8.174101 2.336201 2.813344 1.505235 3.777107 5.920587 2.480503 0.000000 8.591600 1.426208 4.241775 2.320299 4.666341 6.698278 2.305172 1.533280 0.000000 6.651301 2.384907 4.221630 2.542815 3.008862 4.068592 1.531460 3.646170 3.590013 0.000000 9.151248 2.417428 4.548929 2.524874 3.470297 5.012439 1.530830 3.434798 3.023576 2.559417 0.000000 9.485082 3.650986 3.013334 2.523265 4.383839 6.595084 3.668683 1.527829 2.525933 4.970450 4.181548 0.000000 7.144076 3.057140 3.055195 2.499387 4.398495 6.342191 3.413950 1.534991 2.512195 4.108391 4.689738 2.543310 0.000000 6.782349 2.841780 5.732081 3.897545 4.477807 5.201504 2.571013 4.757332 4.258464 1.532815 3.201648 6.136462 5.153215 0.000000 7.684389 3.567847 1.225025 1.342582 1.446638 3.595547 2.589048 2.463151 3.612528 3.111293 3.402800 3.052185 3.068019 4.627877 0.000000 6.074279 4.302743 6.565903 5.075948 5.121944 5.230152 3.932017 6.034932 5.703816 2.546349 4.562764 7.446252 6.211443 1.543128 5.532272 0.000000 4.563897 4.752121 6.430583 5.301255 5.303021 5.335482 4.484850 6.141610 6.042158 3.038807 5.475956 7.610188 5.950503 2.547280 5.593553 1.511610 0.000000 8.907160 4.878936 3.375719 3.201582 1.385011 2.258814 3.476391 4.617019 5.290540 3.613325 3.347422 5.017472 5.521562 4.885022 2.548368 5.535712 6.018823 0.000000 6.952504 5.130111 3.010919 3.458013 1.369858 1.313822 3.893539 4.799281 5.700959 3.387454 4.542211 5.540668 5.083288 4.727531 2.488833 4.959417 4.887348 2.215822 0.000000 4.028357 5.485042 6.112506 5.468063 4.950552 4.578569 4.958740 6.439309 6.656345 3.486421 5.986118 7.819664 6.160938 3.519713 5.418715 2.536585 1.398420 5.733132 4.205040 0.000000 4.027750 4.951980 7.007584 5.834563 6.260859 6.551381 5.069269 6.370032 6.155389 3.838314 6.203776 7.889100 5.934367 3.226417 6.276155 2.528871 1.400294 7.112443 5.933178 2.401120 0.000000 8.834932 5.892075 4.318280 4.360759 2.189163 1.383196 4.470698 5.824766 6.483161 4.179173 4.377934 6.323048 6.563603 5.287143 3.604715 5.574128 6.009154 1.367543 2.150244 5.508795 7.245571 0.000000 2.734246 6.278478 6.408592 6.124710 5.639343 5.266151 5.872294 6.928131 7.306026 4.523678 7.062508 8.281288 6.354898 4.700403 5.952145 3.824495 2.436261 6.601587 4.763347 1.394848 2.787187 6.377756 0.000000 2.735306 5.812821 7.275443 6.456739 6.828921 7.064282 5.965908 6.862804 6.847350 4.801746 7.248593 8.347289 6.133313 4.481231 6.749271 3.817635 2.435887 7.840053 6.354705 2.786615 1.392897 7.939724 2.425510 0.000000 1.770846 6.406505 6.980135 6.573880 6.535037 6.486647 6.306099 7.114811 7.377833 5.072231 7.613572 8.522542 6.329863 5.072812 6.585081 4.303660 2.793056 7.595154 5.824166 2.396331 2.396740 7.539844 1.389505 1.391583 0.000000 9.631340 2.086012 4.719859 2.809444 5.012382 7.066576 2.705489 2.189547 1.095656 4.157920 2.836161 2.607462 3.445560 4.761626 4.057392 6.277156 6.813801 5.377853 6.187187 7.452861 7.024349 6.638792 8.208267 7.816461 8.359429 0.000000 8.606856 2.046132 4.976382 3.259623 5.618327 7.620250 3.234860 2.194329 1.089207 4.319771 4.023843 3.065166 2.603811 4.785900 4.492021 6.175797 6.389071 6.335048 6.562996 7.094152 6.262386 7.499454 7.627951 6.852495 7.501250 1.781524 0.000000 6.957200 3.324404 4.226716 2.916760 2.482823 3.127587 2.149883 4.270916 4.409724 1.090396 2.728540 5.424784 4.827817 2.145659 3.090432 2.727065 3.307760 2.859540 2.703198 3.434951 4.390423 3.196842 4.564122 5.326551 5.379068 4.845848 5.249119 0.000000 5.690405 2.695690 3.898861 2.612341 3.088811 4.125599 2.135187 3.543378 3.749098 1.092434 3.467892 4.952569 3.593039 2.160199 2.994295 2.801638 2.705452 4.037035 3.219889 2.965318 3.336579 4.543994 3.750205 4.052305 4.210390 4.533729 4.329109 1.761826 0.000000 9.406607 2.578483 5.568131 3.434358 4.430345 5.756692 2.143930 4.168041 3.390448 2.865589 1.091544 5.000533 5.335937 2.945848 4.410209 4.331919 5.437769 4.267176 5.372432 6.159769 6.095744 5.141625 7.319806 7.264091 7.791138 3.147413 4.227615 3.151598 3.863251 0.000000 9.935863 2.768323 4.554956 2.664241 3.878155 5.639782 2.179791 3.246401 2.841169 3.501630 1.090804 3.619340 4.692242 4.214990 3.564832 5.624171 6.476356 3.693900 5.117392 6.961036 7.123455 4.889386 7.964292 8.106999 8.472195 2.313668 3.856855 3.701997 4.279857 1.772471 0.000000 9.311047 3.360973 4.593379 2.947170 3.055785 4.276672 2.176540 4.137280 4.003271 2.750797 1.088420 4.783882 5.349221 3.484586 3.424841 4.596289 5.558516 2.575439 4.053259 5.887465 6.490047 3.474431 7.021699 7.537914 7.753828 3.839407 5.036467 2.469444 3.697889 1.765867 1.771296 0.000000 10.215280 3.831677 3.399060 2.703930 4.342438 6.527436 3.657442 2.172200 2.801597 5.075801 3.753410 1.092960 3.491455 6.211032 3.232886 7.574920 7.933841 4.672648 5.631012 8.170557 8.344939 6.030520 8.777260 8.940989 9.131778 2.477047 3.531484 5.405383 5.276926 4.590763 2.987081 4.282720 0.000000 9.969888 4.064253 3.992101 3.443259 5.450887 7.661406 4.409828 2.146852 2.721768 5.738014 4.913581 1.094027 2.831158 6.762426 4.094039 8.119605 8.259312 6.091623 6.578677 8.568444 8.384609 7.403022 8.978288 8.801031 9.077901 2.735601 2.895291 6.312186 5.689526 5.594066 4.282841 5.640319 1.771861 0.000000 9.435195 4.467614 2.488622 2.905731 4.295059 6.428808 4.292710 2.179459 3.482687 5.425789 4.888425 1.089395 2.754935 6.731722 2.952601 7.921985 7.949859 5.017267 5.346602 7.975644 8.269798 6.253792 8.313950 8.599283 8.608618 3.672852 3.987837 5.758580 5.272921 5.807045 4.396561 5.322496 1.775667 1.769411 0.000000 6.266548 2.749042 3.609804 2.737065 4.510215 6.245610 3.234330 2.173240 2.686200 3.590274 4.674221 3.487518 1.092773 4.452159 3.391462 5.397981 5.028558 5.677500 5.008949 5.334145 4.893163 6.590469 5.512080 5.082117 5.378792 3.757249 2.680747 4.428253 2.936336 5.175738 4.902540 5.342841 4.322428 3.787250 3.786375 0.000000 7.712264 3.639512 3.936686 3.439873 5.446164 7.425433 4.269142 2.157495 2.807586 5.061673 5.443346 2.748529 1.093383 5.965550 4.071861 7.067729 6.792404 6.521515 6.164530 7.087937 6.608952 7.612062 7.210424 6.735410 7.028614 3.653091 2.511704 5.847805 4.575682 6.008370 5.313354 6.202518 3.778036 2.596758 3.007366 1.773622 0.000000 6.945852 3.927596 2.454802 2.789418 4.168681 6.006147 3.969320 2.182153 3.468183 4.499670 5.239972 2.838366 1.089314 5.709514 2.850994 6.615266 6.213967 5.394256 4.707014 6.179391 6.286044 6.351219 6.225655 6.332898 6.292985 4.316883 3.674023 5.040287 3.860713 6.010008 5.258438 5.728331 3.803282 3.273755 2.615467 1.775684 1.770009 0.000000 7.844218 3.133013 6.251005 4.278852 4.826008 5.525809 2.803084 5.167684 4.495025 2.171203 2.871979 6.413909 5.817334 1.094169 5.072024 2.153212 3.469858 4.939910 5.223877 4.416636 4.187804 5.356012 5.679964 5.500459 6.114917 4.756036 5.095527 2.520764 3.069020 2.322324 3.889275 3.101337 6.310558 7.033985 7.093522 5.236341 6.594108 6.429180 0.000000 6.677161 2.532483 6.044728 4.110541 5.157721 6.109433 2.834849 4.636019 3.925320 2.163482 3.633271 6.075414 4.877371 1.092950 5.026053 2.167327 2.813520 5.701346 5.479266 3.977957 2.988782 6.233640 4.968636 4.208778 5.042174 4.521118 4.221210 3.051929 2.487884 3.284284 4.505186 4.176604 6.260702 6.545206 6.749318 4.080142 5.542329 5.574112 1.759159 0.000000 6.542897 4.890020 7.598323 5.980236 6.167904 6.247499 4.718900 6.837833 6.313061 3.478961 5.205643 8.260357 7.020173 2.156379 6.546285 1.094841 2.142059 6.499828 6.040921 3.314152 2.752736 6.525757 4.504883 4.103421 4.798922 6.833786 6.687470 3.723609 3.788993 4.764920 6.251475 5.299988 8.366077 8.861343 8.814684 6.161320 7.796505 7.513526 2.445650 2.472590 0.000000 6.533507 4.882853 6.612210 5.291134 4.869084 4.595576 4.211880 6.446403 6.246994 2.804128 4.625062 7.763073 6.746786 2.166396 5.554893 1.094426 2.140633 5.087822 4.586636 2.626738 3.409420 4.904893 4.016667 4.570697 4.790957 6.730096 6.856157 2.538371 3.192614 4.473687 5.713298 4.399129 7.792019 8.537847 8.170875 6.034614 7.682937 7.044070 2.467216 3.065038 1.760260 0.000000 9.771509 4.829756 3.678999 3.249651 2.157689 3.317776 3.502926 4.518335 5.069064 4.020047 2.992852 4.693677 5.658423 5.213318 2.861152 6.072945 6.708172 1.076286 3.239254 6.587052 7.742341 2.240849 7.507524 8.548137 8.424710 4.941954 6.150533 3.422097 4.588281 3.937380 3.072287 2.235758 4.136691 5.729305 4.797901 5.935609 6.567577 5.643308 5.099796 5.960233 6.964035 5.686307 0.000000 6.013697 5.274807 3.042202 3.707491 2.143771 2.142173 4.231197 4.861483 5.838743 3.587015 5.163661 5.711591 4.809576 4.883581 2.767079 4.986116 4.587978 3.243474 1.078813 3.758536 5.490077 3.204748 4.035816 5.697656 5.036877 6.484872 6.572396 3.132266 3.085155 5.952621 5.756623 4.841666 5.998536 6.681353 5.449389 4.636629 5.872065 4.322974 5.569090 5.505265 6.076186 4.757474 4.217883 0.000000 4.875397 5.735670 5.955215 5.433577 4.481808 3.725310 4.954742 6.594199 6.895534 3.485471 5.796376 7.876005 6.502101 3.695671 5.219989 2.742778 2.152848 5.093708 3.608367 1.084850 3.388469 4.671476 2.141212 3.871419 3.375849 7.592476 7.475681 3.095107 3.168505 6.038507 6.782631 5.504579 8.114585 8.720939 7.985450 5.802557 7.504916 6.449904 4.428182 4.399671 3.603083 2.389189 6.004934 3.338744 0.000000 4.875489 4.792488 7.515327 6.078372 6.808645 7.289027 5.151940 6.474740 6.008156 4.094164 6.192667 8.000729 6.116118 3.181551 6.722450 2.729182 2.154727 7.591105 6.659333 3.388461 1.085260 7.837166 3.872406 2.140232 3.377163 6.824833 6.004367 4.790411 3.772379 5.921666 7.078544 6.605879 8.427485 8.397534 8.505425 5.062822 6.680535 6.633807 4.010924 2.653825 2.624056 3.761030 8.103087 6.307452 4.291477 0.000000 9.677571 6.731032 5.333174 5.321154 3.244955 2.156590 5.305669 6.781804 7.350206 5.004650 4.976073 7.212505 7.599429 5.944025 4.631170 6.139302 6.701827 2.200962 3.175750 6.209025 8.002508 1.079241 7.137132 8.756105 8.355174 7.407455 8.389766 3.973151 5.474028 5.635197 5.464190 3.960102 6.813126 8.286565 7.166401 7.626219 8.637033 7.412502 5.865567 6.948559 7.004244 5.342696 2.758498 4.193989 5.284406 8.572252 0.000000 2.873690 7.029093 6.492057 6.562166 5.756210 5.102845 6.488577 7.421644 7.974697 5.185870 7.649526 8.674296 6.825314 5.553094 6.171746 4.693355 3.417118 6.713415 4.693763 2.158233 3.870287 6.347813 1.083101 3.406224 2.153103 8.864862 8.351753 5.063716 4.404741 8.010672 8.518788 7.503859 9.171715 9.424028 8.579313 6.089042 7.707751 6.531187 6.495407 5.916840 5.425660 4.700152 7.693176 3.886500 2.470855 4.955498 7.075642 0.000000 2.873290 6.282732 7.950921 7.107212 7.711055 8.084640 6.641385 7.316871 7.221035 5.614185 7.955134 8.789336 6.459564 5.224438 7.488609 4.684763 3.417490 8.764269 7.308771 3.869727 2.157018 8.942358 3.405407 1.083120 2.154209 8.216967 7.064233 6.247806 4.858543 7.923261 8.757416 8.347193 9.451472 9.126616 9.067590 5.388962 6.907850 6.714710 6.217871 4.761796 4.829249 5.525878 9.425928 6.617960 4.954521 2.470600 9.782838 4.298665 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706379 0.1297872 0.1206895 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= 702 RedAO= T EigKep= 1.30D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.59D-07 NBFU= 701 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= 722 722 722 722 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78006150515 -1513.78006151 1 1.508072190423e+03 -8.427275447623e+03 2.964039068927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. PT1793.400S Wed Dec 8 12:01:48 2021 GINC-CIBELES2-322 PAULAPLA 08-Dec-2021 0 Wavefunction oxpoconazole CONF232 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7800615 RMSD=4.304e-09 Dipole=2.6399147,1.9515685,1.6041827 Quadrupole=5.2671697,-8.2079552,2.9407855,1.8687223,0.1990568,-4.0527668 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.906839616 1.4746326194 -2.6022264719 0 2.2378182476 1.5563536694 0.516916623 0 1.8997355466 -2.3064173602 -1.7125604593 0 2.2321650625 -0.5948517133 -0.2404107732 0 1.0088841084 -2.5356453336 0.3841536262 0 -0.7021048386 -3.653120791 1.2441746356 0 1.8755375247 0.2524252158 0.9716281702 0 3.0489296627 0.2125344824 -1.2134247084 0 3.3782970551 1.4206840586 -0.3286422541 0 0.3718409964 0.2711357439 1.2613115192 0 2.7246813074 -0.1193827329 2.1898870813 0 4.3195263384 -0.5115492845 -1.6556316675 0 2.1873605502 0.6555601125 -2.4040646112 0 -0.0775184024 1.4289432992 2.1596870812 0 1.7555944193 -1.7946920066 -0.6089086065 0 -1.5847024408 1.3513119253 2.4815776207 0 -2.4549438434 1.3862159982 1.2460910076 0 1.4831767766 -3.1567077599 1.5276501541 0 -0.3076364724 -2.8897258572 0.2503185153 0 -3.0788536943 0.2308024969 0.7651185065 0 -2.6087905811 2.5724695742 0.5181095559 0 0.4126840944 -3.8341271364 2.042745112 0 -3.8322236665 0.2459521319 -0.4086804045 0 -3.3567505096 2.6114788625 -0.656281743 0 -3.9583125374 1.4404642402 -1.1072262339 0 4.2861367992 1.2549561573 0.2619710685 0 3.4859540554 2.3402823149 -0.9023326443 0 0.0903535612 -0.6681945504 1.7381627797 0 -0.1511863118 0.3259156853 0.303787143 0 2.6766029897 0.7002108843 2.9092087972 0 3.7677250135 -0.2798065387 1.9138830493 0 2.3486304801 -1.0188842934 2.6737685323 0 4.859906456 -0.9111544739 -0.793734426 0 4.9719218463 0.2018165494 -2.1678662963 0 4.0990030366 -1.3272627291 -2.343209304 0 1.3317966735 1.2415190045 -2.0593671524 0 2.788768333 1.2802740502 -3.0700433806 0 1.8239078231 -0.2003519176 -2.9714455159 0 0.4757136708 1.4153966026 3.1035925044 0 0.141417381 2.3826051255 1.6727205917 0 -1.8434596296 2.1910730782 3.1346642459 0 -1.7871495338 0.4340900082 3.0432595236 0 2.5132595053 -3.083083712 1.8308012171 0 -0.9106992229 -2.5336862137 -0.5702836999 0 -2.974683704 -0.702002192 1.3091074149 0 -2.1358164144 3.4837053664 0.8698688799 0 0.3826061329 -4.4468815531 2.9306579917 0 -4.3082607545 -0.6571517544 -0.7704806846 0 -3.4695813837 3.5360253827 -1.2091213308 Gaussian 16 8-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF232/ #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 oxpoconazole CONF232 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 727 A 702 A 702 1109 727 96 96 2441.4496058475 49 49 49 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 -0.0624760815 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.796273 0.000000 7.836920 4.472792 0.000000 7.799123 2.280627 2.281927 0.000000 7.745746 4.274618 2.289623 2.377641 0.000000 7.666058 6.025834 4.162387 4.490762 2.217176 0.000000 7.763174 1.427669 3.708521 1.521217 2.978179 4.687410 0.000000 8.174101 2.336201 2.813344 1.505235 3.777107 5.920587 2.480503 0.000000 8.591600 1.426208 4.241775 2.320299 4.666341 6.698278 2.305172 1.533280 0.000000 6.651301 2.384907 4.221630 2.542815 3.008862 4.068592 1.531460 3.646170 3.590013 0.000000 9.151248 2.417428 4.548929 2.524874 3.470297 5.012439 1.530830 3.434798 3.023576 2.559417 0.000000 9.485082 3.650986 3.013334 2.523265 4.383839 6.595084 3.668683 1.527829 2.525933 4.970450 4.181548 0.000000 7.144076 3.057140 3.055195 2.499387 4.398495 6.342191 3.413950 1.534991 2.512195 4.108391 4.689738 2.543310 0.000000 6.782349 2.841780 5.732081 3.897545 4.477807 5.201504 2.571013 4.757332 4.258464 1.532815 3.201648 6.136462 5.153215 0.000000 7.684389 3.567847 1.225025 1.342582 1.446638 3.595547 2.589048 2.463151 3.612528 3.111293 3.402800 3.052185 3.068019 4.627877 0.000000 6.074279 4.302743 6.565903 5.075948 5.121944 5.230152 3.932017 6.034932 5.703816 2.546349 4.562764 7.446252 6.211443 1.543128 5.532272 0.000000 4.563897 4.752121 6.430583 5.301255 5.303021 5.335482 4.484850 6.141610 6.042158 3.038807 5.475956 7.610188 5.950503 2.547280 5.593553 1.511610 0.000000 8.907160 4.878936 3.375719 3.201582 1.385011 2.258814 3.476391 4.617019 5.290540 3.613325 3.347422 5.017472 5.521562 4.885022 2.548368 5.535712 6.018823 0.000000 6.952504 5.130111 3.010919 3.458013 1.369858 1.313822 3.893539 4.799281 5.700959 3.387454 4.542211 5.540668 5.083288 4.727531 2.488833 4.959417 4.887348 2.215822 0.000000 4.028357 5.485042 6.112506 5.468063 4.950552 4.578569 4.958740 6.439309 6.656345 3.486421 5.986118 7.819664 6.160938 3.519713 5.418715 2.536585 1.398420 5.733132 4.205040 0.000000 4.027750 4.951980 7.007584 5.834563 6.260859 6.551381 5.069269 6.370032 6.155389 3.838314 6.203776 7.889100 5.934367 3.226417 6.276155 2.528871 1.400294 7.112443 5.933178 2.401120 0.000000 8.834932 5.892075 4.318280 4.360759 2.189163 1.383196 4.470698 5.824766 6.483161 4.179173 4.377934 6.323048 6.563603 5.287143 3.604715 5.574128 6.009154 1.367543 2.150244 5.508795 7.245571 0.000000 2.734246 6.278478 6.408592 6.124710 5.639343 5.266151 5.872294 6.928131 7.306026 4.523678 7.062508 8.281288 6.354898 4.700403 5.952145 3.824495 2.436261 6.601587 4.763347 1.394848 2.787187 6.377756 0.000000 2.735306 5.812821 7.275443 6.456739 6.828921 7.064282 5.965908 6.862804 6.847350 4.801746 7.248593 8.347289 6.133313 4.481231 6.749271 3.817635 2.435887 7.840053 6.354705 2.786615 1.392897 7.939724 2.425510 0.000000 1.770846 6.406505 6.980135 6.573880 6.535037 6.486647 6.306099 7.114811 7.377833 5.072231 7.613572 8.522542 6.329863 5.072812 6.585081 4.303660 2.793056 7.595154 5.824166 2.396331 2.396740 7.539844 1.389505 1.391583 0.000000 9.631340 2.086012 4.719859 2.809444 5.012382 7.066576 2.705489 2.189547 1.095656 4.157920 2.836161 2.607462 3.445560 4.761626 4.057392 6.277156 6.813801 5.377853 6.187187 7.452861 7.024349 6.638792 8.208267 7.816461 8.359429 0.000000 8.606856 2.046132 4.976382 3.259623 5.618327 7.620250 3.234860 2.194329 1.089207 4.319771 4.023843 3.065166 2.603811 4.785900 4.492021 6.175797 6.389071 6.335048 6.562996 7.094152 6.262386 7.499454 7.627951 6.852495 7.501250 1.781524 0.000000 6.957200 3.324404 4.226716 2.916760 2.482823 3.127587 2.149883 4.270916 4.409724 1.090396 2.728540 5.424784 4.827817 2.145659 3.090432 2.727065 3.307760 2.859540 2.703198 3.434951 4.390423 3.196842 4.564122 5.326551 5.379068 4.845848 5.249119 0.000000 5.690405 2.695690 3.898861 2.612341 3.088811 4.125599 2.135187 3.543378 3.749098 1.092434 3.467892 4.952569 3.593039 2.160199 2.994295 2.801638 2.705452 4.037035 3.219889 2.965318 3.336579 4.543994 3.750205 4.052305 4.210390 4.533729 4.329109 1.761826 0.000000 9.406607 2.578483 5.568131 3.434358 4.430345 5.756692 2.143930 4.168041 3.390448 2.865589 1.091544 5.000533 5.335937 2.945848 4.410209 4.331919 5.437769 4.267176 5.372432 6.159769 6.095744 5.141625 7.319806 7.264091 7.791138 3.147413 4.227615 3.151598 3.863251 0.000000 9.935863 2.768323 4.554956 2.664241 3.878155 5.639782 2.179791 3.246401 2.841169 3.501630 1.090804 3.619340 4.692242 4.214990 3.564832 5.624171 6.476356 3.693900 5.117392 6.961036 7.123455 4.889386 7.964292 8.106999 8.472195 2.313668 3.856855 3.701997 4.279857 1.772471 0.000000 9.311047 3.360973 4.593379 2.947170 3.055785 4.276672 2.176540 4.137280 4.003271 2.750797 1.088420 4.783882 5.349221 3.484586 3.424841 4.596289 5.558516 2.575439 4.053259 5.887465 6.490047 3.474431 7.021699 7.537914 7.753828 3.839407 5.036467 2.469444 3.697889 1.765867 1.771296 0.000000 10.215280 3.831677 3.399060 2.703930 4.342438 6.527436 3.657442 2.172200 2.801597 5.075801 3.753410 1.092960 3.491455 6.211032 3.232886 7.574920 7.933841 4.672648 5.631012 8.170557 8.344939 6.030520 8.777260 8.940989 9.131778 2.477047 3.531484 5.405383 5.276926 4.590763 2.987081 4.282720 0.000000 9.969888 4.064253 3.992101 3.443259 5.450887 7.661406 4.409828 2.146852 2.721768 5.738014 4.913581 1.094027 2.831158 6.762426 4.094039 8.119605 8.259312 6.091623 6.578677 8.568444 8.384609 7.403022 8.978288 8.801031 9.077901 2.735601 2.895291 6.312186 5.689526 5.594066 4.282841 5.640319 1.771861 0.000000 9.435195 4.467614 2.488622 2.905731 4.295059 6.428808 4.292710 2.179459 3.482687 5.425789 4.888425 1.089395 2.754935 6.731722 2.952601 7.921985 7.949859 5.017267 5.346602 7.975644 8.269798 6.253792 8.313950 8.599283 8.608618 3.672852 3.987837 5.758580 5.272921 5.807045 4.396561 5.322496 1.775667 1.769411 0.000000 6.266548 2.749042 3.609804 2.737065 4.510215 6.245610 3.234330 2.173240 2.686200 3.590274 4.674221 3.487518 1.092773 4.452159 3.391462 5.397981 5.028558 5.677500 5.008949 5.334145 4.893163 6.590469 5.512080 5.082117 5.378792 3.757249 2.680747 4.428253 2.936336 5.175738 4.902540 5.342841 4.322428 3.787250 3.786375 0.000000 7.712264 3.639512 3.936686 3.439873 5.446164 7.425433 4.269142 2.157495 2.807586 5.061673 5.443346 2.748529 1.093383 5.965550 4.071861 7.067729 6.792404 6.521515 6.164530 7.087937 6.608952 7.612062 7.210424 6.735410 7.028614 3.653091 2.511704 5.847805 4.575682 6.008370 5.313354 6.202518 3.778036 2.596758 3.007366 1.773622 0.000000 6.945852 3.927596 2.454802 2.789418 4.168681 6.006147 3.969320 2.182153 3.468183 4.499670 5.239972 2.838366 1.089314 5.709514 2.850994 6.615266 6.213967 5.394256 4.707014 6.179391 6.286044 6.351219 6.225655 6.332898 6.292985 4.316883 3.674023 5.040287 3.860713 6.010008 5.258438 5.728331 3.803282 3.273755 2.615467 1.775684 1.770009 0.000000 7.844218 3.133013 6.251005 4.278852 4.826008 5.525809 2.803084 5.167684 4.495025 2.171203 2.871979 6.413909 5.817334 1.094169 5.072024 2.153212 3.469858 4.939910 5.223877 4.416636 4.187804 5.356012 5.679964 5.500459 6.114917 4.756036 5.095527 2.520764 3.069020 2.322324 3.889275 3.101337 6.310558 7.033985 7.093522 5.236341 6.594108 6.429180 0.000000 6.677161 2.532483 6.044728 4.110541 5.157721 6.109433 2.834849 4.636019 3.925320 2.163482 3.633271 6.075414 4.877371 1.092950 5.026053 2.167327 2.813520 5.701346 5.479266 3.977957 2.988782 6.233640 4.968636 4.208778 5.042174 4.521118 4.221210 3.051929 2.487884 3.284284 4.505186 4.176604 6.260702 6.545206 6.749318 4.080142 5.542329 5.574112 1.759159 0.000000 6.542897 4.890020 7.598323 5.980236 6.167904 6.247499 4.718900 6.837833 6.313061 3.478961 5.205643 8.260357 7.020173 2.156379 6.546285 1.094841 2.142059 6.499828 6.040921 3.314152 2.752736 6.525757 4.504883 4.103421 4.798922 6.833786 6.687470 3.723609 3.788993 4.764920 6.251475 5.299988 8.366077 8.861343 8.814684 6.161320 7.796505 7.513526 2.445650 2.472590 0.000000 6.533507 4.882853 6.612210 5.291134 4.869084 4.595576 4.211880 6.446403 6.246994 2.804128 4.625062 7.763073 6.746786 2.166396 5.554893 1.094426 2.140633 5.087822 4.586636 2.626738 3.409420 4.904893 4.016667 4.570697 4.790957 6.730096 6.856157 2.538371 3.192614 4.473687 5.713298 4.399129 7.792019 8.537847 8.170875 6.034614 7.682937 7.044070 2.467216 3.065038 1.760260 0.000000 9.771509 4.829756 3.678999 3.249651 2.157689 3.317776 3.502926 4.518335 5.069064 4.020047 2.992852 4.693677 5.658423 5.213318 2.861152 6.072945 6.708172 1.076286 3.239254 6.587052 7.742341 2.240849 7.507524 8.548137 8.424710 4.941954 6.150533 3.422097 4.588281 3.937380 3.072287 2.235758 4.136691 5.729305 4.797901 5.935609 6.567577 5.643308 5.099796 5.960233 6.964035 5.686307 0.000000 6.013697 5.274807 3.042202 3.707491 2.143771 2.142173 4.231197 4.861483 5.838743 3.587015 5.163661 5.711591 4.809576 4.883581 2.767079 4.986116 4.587978 3.243474 1.078813 3.758536 5.490077 3.204748 4.035816 5.697656 5.036877 6.484872 6.572396 3.132266 3.085155 5.952621 5.756623 4.841666 5.998536 6.681353 5.449389 4.636629 5.872065 4.322974 5.569090 5.505265 6.076186 4.757474 4.217883 0.000000 4.875397 5.735670 5.955215 5.433577 4.481808 3.725310 4.954742 6.594199 6.895534 3.485471 5.796376 7.876005 6.502101 3.695671 5.219989 2.742778 2.152848 5.093708 3.608367 1.084850 3.388469 4.671476 2.141212 3.871419 3.375849 7.592476 7.475681 3.095107 3.168505 6.038507 6.782631 5.504579 8.114585 8.720939 7.985450 5.802557 7.504916 6.449904 4.428182 4.399671 3.603083 2.389189 6.004934 3.338744 0.000000 4.875489 4.792488 7.515327 6.078372 6.808645 7.289027 5.151940 6.474740 6.008156 4.094164 6.192667 8.000729 6.116118 3.181551 6.722450 2.729182 2.154727 7.591105 6.659333 3.388461 1.085260 7.837166 3.872406 2.140232 3.377163 6.824833 6.004367 4.790411 3.772379 5.921666 7.078544 6.605879 8.427485 8.397534 8.505425 5.062822 6.680535 6.633807 4.010924 2.653825 2.624056 3.761030 8.103087 6.307452 4.291477 0.000000 9.677571 6.731032 5.333174 5.321154 3.244955 2.156590 5.305669 6.781804 7.350206 5.004650 4.976073 7.212505 7.599429 5.944025 4.631170 6.139302 6.701827 2.200962 3.175750 6.209025 8.002508 1.079241 7.137132 8.756105 8.355174 7.407455 8.389766 3.973151 5.474028 5.635197 5.464190 3.960102 6.813126 8.286565 7.166401 7.626219 8.637033 7.412502 5.865567 6.948559 7.004244 5.342696 2.758498 4.193989 5.284406 8.572252 0.000000 2.873690 7.029093 6.492057 6.562166 5.756210 5.102845 6.488577 7.421644 7.974697 5.185870 7.649526 8.674296 6.825314 5.553094 6.171746 4.693355 3.417118 6.713415 4.693763 2.158233 3.870287 6.347813 1.083101 3.406224 2.153103 8.864862 8.351753 5.063716 4.404741 8.010672 8.518788 7.503859 9.171715 9.424028 8.579313 6.089042 7.707751 6.531187 6.495407 5.916840 5.425660 4.700152 7.693176 3.886500 2.470855 4.955498 7.075642 0.000000 2.873290 6.282732 7.950921 7.107212 7.711055 8.084640 6.641385 7.316871 7.221035 5.614185 7.955134 8.789336 6.459564 5.224438 7.488609 4.684763 3.417490 8.764269 7.308771 3.869727 2.157018 8.942358 3.405407 1.083120 2.154209 8.216967 7.064233 6.247806 4.858543 7.923261 8.757416 8.347193 9.451472 9.126616 9.067590 5.388962 6.907850 6.714710 6.217871 4.761796 4.829249 5.525878 9.425928 6.617960 4.954521 2.470600 9.782838 4.298665 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706379 0.1297872 0.1206895 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= 702 RedAO= T EigKep= 1.30D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.59D-07 NBFU= 701 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= 722 722 722 722 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78006150515 -1513.78006151 1 1.508072190423e+03 -8.427275447623e+03 2.964039068927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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 5.0787 244.13 0.0093 0.000 93 98 0.10006 94 97 0.13161 94 98 -0.30337 95 97 0.36960 95 98 0.13685 96 97 0.43885 96 98 0.11099 -1513.59342343 2 Singlet-A 5.3266 232.77 0.0261 0.000 91 99 -0.11077 95 97 0.13335 95 98 0.17762 95 99 0.41224 95 102 0.11301 96 97 -0.11733 96 98 -0.19678 96 99 -0.41195 96 102 -0.10738 3 Singlet-A 5.5080 225.10 0.0006 0.000 95 97 0.52035 95 99 -0.10818 96 97 -0.44157 96 99 0.11148 4 Singlet-A 5.5681 222.67 0.1412 0.000 94 97 0.22032 95 98 0.20658 96 97 -0.16317 96 98 0.58592 5 Singlet-A 5.6004 221.38 0.0491 0.000 95 98 0.59581 95 99 -0.17916 96 98 -0.24037 96 99 0.16731 6 Singlet-A 5.7044 217.35 0.0065 0.000 95 99 0.47413 96 99 0.47717 7 Singlet-A 5.8103 213.39 0.0102 0.000 89 99 0.21635 91 98 0.14912 91 99 0.44366 91 102 0.13573 92 99 -0.27194 93 99 0.19661 95 99 0.13388 96 99 -0.11863 8 Singlet-A 5.8164 213.16 0.0020 0.000 95 100 0.29048 95 101 0.31554 96 100 0.32994 96 101 0.34136 96 102 0.10276 9 Singlet-A 6.0350 205.44 0.0034 0.000 95 101 -0.23938 95 102 -0.10116 95 103 0.21462 96 100 0.47833 96 101 -0.30457 96 103 0.13940 96 104 0.12328 10 Singlet-A 6.0485 204.98 0.0061 0.000 95 100 0.53528 95 101 -0.15382 95 104 0.17563 96 100 -0.22924 96 103 0.19275 96 104 -0.12356 96 105 -0.12297 PT67379S Wed Dec 8 12:49:37 2021 GINC-CIBELES2-322 PAULAPLA 08-Dec-2021 0 Electronic spectrum oxpoconazole CONF232 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7800615 RMSD=5.132e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.906839616 1.4746326194 -2.6022264719 0 2.2378182476 1.5563536694 0.516916623 0 1.8997355466 -2.3064173602 -1.7125604593 0 2.2321650625 -0.5948517133 -0.2404107732 0 1.0088841084 -2.5356453336 0.3841536262 0 -0.7021048386 -3.653120791 1.2441746356 0 1.8755375247 0.2524252158 0.9716281702 0 3.0489296627 0.2125344824 -1.2134247084 0 3.3782970551 1.4206840586 -0.3286422541 0 0.3718409964 0.2711357439 1.2613115192 0 2.7246813074 -0.1193827329 2.1898870813 0 4.3195263384 -0.5115492845 -1.6556316675 0 2.1873605502 0.6555601125 -2.4040646112 0 -0.0775184024 1.4289432992 2.1596870812 0 1.7555944193 -1.7946920066 -0.6089086065 0 -1.5847024408 1.3513119253 2.4815776207 0 -2.4549438434 1.3862159982 1.2460910076 0 1.4831767766 -3.1567077599 1.5276501541 0 -0.3076364724 -2.8897258572 0.2503185153 0 -3.0788536943 0.2308024969 0.7651185065 0 -2.6087905811 2.5724695742 0.5181095559 0 0.4126840944 -3.8341271364 2.042745112 0 -3.8322236665 0.2459521319 -0.4086804045 0 -3.3567505096 2.6114788625 -0.656281743 0 -3.9583125374 1.4404642402 -1.1072262339 0 4.2861367992 1.2549561573 0.2619710685 0 3.4859540554 2.3402823149 -0.9023326443 0 0.0903535612 -0.6681945504 1.7381627797 0 -0.1511863118 0.3259156853 0.303787143 0 2.6766029897 0.7002108843 2.9092087972 0 3.7677250135 -0.2798065387 1.9138830493 0 2.3486304801 -1.0188842934 2.6737685323 0 4.859906456 -0.9111544739 -0.793734426 0 4.9719218463 0.2018165494 -2.1678662963 0 4.0990030366 -1.3272627291 -2.343209304 0 1.3317966735 1.2415190045 -2.0593671524 0 2.788768333 1.2802740502 -3.0700433806 0 1.8239078231 -0.2003519176 -2.9714455159 0 0.4757136708 1.4153966026 3.1035925044 0 0.141417381 2.3826051255 1.6727205917 0 -1.8434596296 2.1910730782 3.1346642459 0 -1.7871495338 0.4340900082 3.0432595236 0 2.5132595053 -3.083083712 1.8308012171 0 -0.9106992229 -2.5336862137 -0.5702836999 0 -2.974683704 -0.702002192 1.3091074149 0 -2.1358164144 3.4837053664 0.8698688799 0 0.3826061329 -4.4468815531 2.9306579917 0 -4.3082607545 -0.6571517544 -0.7704806846 0 -3.4695813837 3.5360253827 -1.2091213308 Gaussian 16 8-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF232/ #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 oxpoconazole CONF232 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 1349 A 1199 A 1199 1731 1349 96 96 2441.4496058475 49 49 49 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 -0.0624760815 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.796273 0.000000 7.836920 4.472792 0.000000 7.799123 2.280627 2.281927 0.000000 7.745746 4.274618 2.289623 2.377641 0.000000 7.666058 6.025834 4.162387 4.490762 2.217176 0.000000 7.763174 1.427669 3.708521 1.521217 2.978179 4.687410 0.000000 8.174101 2.336201 2.813344 1.505235 3.777107 5.920587 2.480503 0.000000 8.591600 1.426208 4.241775 2.320299 4.666341 6.698278 2.305172 1.533280 0.000000 6.651301 2.384907 4.221630 2.542815 3.008862 4.068592 1.531460 3.646170 3.590013 0.000000 9.151248 2.417428 4.548929 2.524874 3.470297 5.012439 1.530830 3.434798 3.023576 2.559417 0.000000 9.485082 3.650986 3.013334 2.523265 4.383839 6.595084 3.668683 1.527829 2.525933 4.970450 4.181548 0.000000 7.144076 3.057140 3.055195 2.499387 4.398495 6.342191 3.413950 1.534991 2.512195 4.108391 4.689738 2.543310 0.000000 6.782349 2.841780 5.732081 3.897545 4.477807 5.201504 2.571013 4.757332 4.258464 1.532815 3.201648 6.136462 5.153215 0.000000 7.684389 3.567847 1.225025 1.342582 1.446638 3.595547 2.589048 2.463151 3.612528 3.111293 3.402800 3.052185 3.068019 4.627877 0.000000 6.074279 4.302743 6.565903 5.075948 5.121944 5.230152 3.932017 6.034932 5.703816 2.546349 4.562764 7.446252 6.211443 1.543128 5.532272 0.000000 4.563897 4.752121 6.430583 5.301255 5.303021 5.335482 4.484850 6.141610 6.042158 3.038807 5.475956 7.610188 5.950503 2.547280 5.593553 1.511610 0.000000 8.907160 4.878936 3.375719 3.201582 1.385011 2.258814 3.476391 4.617019 5.290540 3.613325 3.347422 5.017472 5.521562 4.885022 2.548368 5.535712 6.018823 0.000000 6.952504 5.130111 3.010919 3.458013 1.369858 1.313822 3.893539 4.799281 5.700959 3.387454 4.542211 5.540668 5.083288 4.727531 2.488833 4.959417 4.887348 2.215822 0.000000 4.028357 5.485042 6.112506 5.468063 4.950552 4.578569 4.958740 6.439309 6.656345 3.486421 5.986118 7.819664 6.160938 3.519713 5.418715 2.536585 1.398420 5.733132 4.205040 0.000000 4.027750 4.951980 7.007584 5.834563 6.260859 6.551381 5.069269 6.370032 6.155389 3.838314 6.203776 7.889100 5.934367 3.226417 6.276155 2.528871 1.400294 7.112443 5.933178 2.401120 0.000000 8.834932 5.892075 4.318280 4.360759 2.189163 1.383196 4.470698 5.824766 6.483161 4.179173 4.377934 6.323048 6.563603 5.287143 3.604715 5.574128 6.009154 1.367543 2.150244 5.508795 7.245571 0.000000 2.734246 6.278478 6.408592 6.124710 5.639343 5.266151 5.872294 6.928131 7.306026 4.523678 7.062508 8.281288 6.354898 4.700403 5.952145 3.824495 2.436261 6.601587 4.763347 1.394848 2.787187 6.377756 0.000000 2.735306 5.812821 7.275443 6.456739 6.828921 7.064282 5.965908 6.862804 6.847350 4.801746 7.248593 8.347289 6.133313 4.481231 6.749271 3.817635 2.435887 7.840053 6.354705 2.786615 1.392897 7.939724 2.425510 0.000000 1.770846 6.406505 6.980135 6.573880 6.535037 6.486647 6.306099 7.114811 7.377833 5.072231 7.613572 8.522542 6.329863 5.072812 6.585081 4.303660 2.793056 7.595154 5.824166 2.396331 2.396740 7.539844 1.389505 1.391583 0.000000 9.631340 2.086012 4.719859 2.809444 5.012382 7.066576 2.705489 2.189547 1.095656 4.157920 2.836161 2.607462 3.445560 4.761626 4.057392 6.277156 6.813801 5.377853 6.187187 7.452861 7.024349 6.638792 8.208267 7.816461 8.359429 0.000000 8.606856 2.046132 4.976382 3.259623 5.618327 7.620250 3.234860 2.194329 1.089207 4.319771 4.023843 3.065166 2.603811 4.785900 4.492021 6.175797 6.389071 6.335048 6.562996 7.094152 6.262386 7.499454 7.627951 6.852495 7.501250 1.781524 0.000000 6.957200 3.324404 4.226716 2.916760 2.482823 3.127587 2.149883 4.270916 4.409724 1.090396 2.728540 5.424784 4.827817 2.145659 3.090432 2.727065 3.307760 2.859540 2.703198 3.434951 4.390423 3.196842 4.564122 5.326551 5.379068 4.845848 5.249119 0.000000 5.690405 2.695690 3.898861 2.612341 3.088811 4.125599 2.135187 3.543378 3.749098 1.092434 3.467892 4.952569 3.593039 2.160199 2.994295 2.801638 2.705452 4.037035 3.219889 2.965318 3.336579 4.543994 3.750205 4.052305 4.210390 4.533729 4.329109 1.761826 0.000000 9.406607 2.578483 5.568131 3.434358 4.430345 5.756692 2.143930 4.168041 3.390448 2.865589 1.091544 5.000533 5.335937 2.945848 4.410209 4.331919 5.437769 4.267176 5.372432 6.159769 6.095744 5.141625 7.319806 7.264091 7.791138 3.147413 4.227615 3.151598 3.863251 0.000000 9.935863 2.768323 4.554956 2.664241 3.878155 5.639782 2.179791 3.246401 2.841169 3.501630 1.090804 3.619340 4.692242 4.214990 3.564832 5.624171 6.476356 3.693900 5.117392 6.961036 7.123455 4.889386 7.964292 8.106999 8.472195 2.313668 3.856855 3.701997 4.279857 1.772471 0.000000 9.311047 3.360973 4.593379 2.947170 3.055785 4.276672 2.176540 4.137280 4.003271 2.750797 1.088420 4.783882 5.349221 3.484586 3.424841 4.596289 5.558516 2.575439 4.053259 5.887465 6.490047 3.474431 7.021699 7.537914 7.753828 3.839407 5.036467 2.469444 3.697889 1.765867 1.771296 0.000000 10.215280 3.831677 3.399060 2.703930 4.342438 6.527436 3.657442 2.172200 2.801597 5.075801 3.753410 1.092960 3.491455 6.211032 3.232886 7.574920 7.933841 4.672648 5.631012 8.170557 8.344939 6.030520 8.777260 8.940989 9.131778 2.477047 3.531484 5.405383 5.276926 4.590763 2.987081 4.282720 0.000000 9.969888 4.064253 3.992101 3.443259 5.450887 7.661406 4.409828 2.146852 2.721768 5.738014 4.913581 1.094027 2.831158 6.762426 4.094039 8.119605 8.259312 6.091623 6.578677 8.568444 8.384609 7.403022 8.978288 8.801031 9.077901 2.735601 2.895291 6.312186 5.689526 5.594066 4.282841 5.640319 1.771861 0.000000 9.435195 4.467614 2.488622 2.905731 4.295059 6.428808 4.292710 2.179459 3.482687 5.425789 4.888425 1.089395 2.754935 6.731722 2.952601 7.921985 7.949859 5.017267 5.346602 7.975644 8.269798 6.253792 8.313950 8.599283 8.608618 3.672852 3.987837 5.758580 5.272921 5.807045 4.396561 5.322496 1.775667 1.769411 0.000000 6.266548 2.749042 3.609804 2.737065 4.510215 6.245610 3.234330 2.173240 2.686200 3.590274 4.674221 3.487518 1.092773 4.452159 3.391462 5.397981 5.028558 5.677500 5.008949 5.334145 4.893163 6.590469 5.512080 5.082117 5.378792 3.757249 2.680747 4.428253 2.936336 5.175738 4.902540 5.342841 4.322428 3.787250 3.786375 0.000000 7.712264 3.639512 3.936686 3.439873 5.446164 7.425433 4.269142 2.157495 2.807586 5.061673 5.443346 2.748529 1.093383 5.965550 4.071861 7.067729 6.792404 6.521515 6.164530 7.087937 6.608952 7.612062 7.210424 6.735410 7.028614 3.653091 2.511704 5.847805 4.575682 6.008370 5.313354 6.202518 3.778036 2.596758 3.007366 1.773622 0.000000 6.945852 3.927596 2.454802 2.789418 4.168681 6.006147 3.969320 2.182153 3.468183 4.499670 5.239972 2.838366 1.089314 5.709514 2.850994 6.615266 6.213967 5.394256 4.707014 6.179391 6.286044 6.351219 6.225655 6.332898 6.292985 4.316883 3.674023 5.040287 3.860713 6.010008 5.258438 5.728331 3.803282 3.273755 2.615467 1.775684 1.770009 0.000000 7.844218 3.133013 6.251005 4.278852 4.826008 5.525809 2.803084 5.167684 4.495025 2.171203 2.871979 6.413909 5.817334 1.094169 5.072024 2.153212 3.469858 4.939910 5.223877 4.416636 4.187804 5.356012 5.679964 5.500459 6.114917 4.756036 5.095527 2.520764 3.069020 2.322324 3.889275 3.101337 6.310558 7.033985 7.093522 5.236341 6.594108 6.429180 0.000000 6.677161 2.532483 6.044728 4.110541 5.157721 6.109433 2.834849 4.636019 3.925320 2.163482 3.633271 6.075414 4.877371 1.092950 5.026053 2.167327 2.813520 5.701346 5.479266 3.977957 2.988782 6.233640 4.968636 4.208778 5.042174 4.521118 4.221210 3.051929 2.487884 3.284284 4.505186 4.176604 6.260702 6.545206 6.749318 4.080142 5.542329 5.574112 1.759159 0.000000 6.542897 4.890020 7.598323 5.980236 6.167904 6.247499 4.718900 6.837833 6.313061 3.478961 5.205643 8.260357 7.020173 2.156379 6.546285 1.094841 2.142059 6.499828 6.040921 3.314152 2.752736 6.525757 4.504883 4.103421 4.798922 6.833786 6.687470 3.723609 3.788993 4.764920 6.251475 5.299988 8.366077 8.861343 8.814684 6.161320 7.796505 7.513526 2.445650 2.472590 0.000000 6.533507 4.882853 6.612210 5.291134 4.869084 4.595576 4.211880 6.446403 6.246994 2.804128 4.625062 7.763073 6.746786 2.166396 5.554893 1.094426 2.140633 5.087822 4.586636 2.626738 3.409420 4.904893 4.016667 4.570697 4.790957 6.730096 6.856157 2.538371 3.192614 4.473687 5.713298 4.399129 7.792019 8.537847 8.170875 6.034614 7.682937 7.044070 2.467216 3.065038 1.760260 0.000000 9.771509 4.829756 3.678999 3.249651 2.157689 3.317776 3.502926 4.518335 5.069064 4.020047 2.992852 4.693677 5.658423 5.213318 2.861152 6.072945 6.708172 1.076286 3.239254 6.587052 7.742341 2.240849 7.507524 8.548137 8.424710 4.941954 6.150533 3.422097 4.588281 3.937380 3.072287 2.235758 4.136691 5.729305 4.797901 5.935609 6.567577 5.643308 5.099796 5.960233 6.964035 5.686307 0.000000 6.013697 5.274807 3.042202 3.707491 2.143771 2.142173 4.231197 4.861483 5.838743 3.587015 5.163661 5.711591 4.809576 4.883581 2.767079 4.986116 4.587978 3.243474 1.078813 3.758536 5.490077 3.204748 4.035816 5.697656 5.036877 6.484872 6.572396 3.132266 3.085155 5.952621 5.756623 4.841666 5.998536 6.681353 5.449389 4.636629 5.872065 4.322974 5.569090 5.505265 6.076186 4.757474 4.217883 0.000000 4.875397 5.735670 5.955215 5.433577 4.481808 3.725310 4.954742 6.594199 6.895534 3.485471 5.796376 7.876005 6.502101 3.695671 5.219989 2.742778 2.152848 5.093708 3.608367 1.084850 3.388469 4.671476 2.141212 3.871419 3.375849 7.592476 7.475681 3.095107 3.168505 6.038507 6.782631 5.504579 8.114585 8.720939 7.985450 5.802557 7.504916 6.449904 4.428182 4.399671 3.603083 2.389189 6.004934 3.338744 0.000000 4.875489 4.792488 7.515327 6.078372 6.808645 7.289027 5.151940 6.474740 6.008156 4.094164 6.192667 8.000729 6.116118 3.181551 6.722450 2.729182 2.154727 7.591105 6.659333 3.388461 1.085260 7.837166 3.872406 2.140232 3.377163 6.824833 6.004367 4.790411 3.772379 5.921666 7.078544 6.605879 8.427485 8.397534 8.505425 5.062822 6.680535 6.633807 4.010924 2.653825 2.624056 3.761030 8.103087 6.307452 4.291477 0.000000 9.677571 6.731032 5.333174 5.321154 3.244955 2.156590 5.305669 6.781804 7.350206 5.004650 4.976073 7.212505 7.599429 5.944025 4.631170 6.139302 6.701827 2.200962 3.175750 6.209025 8.002508 1.079241 7.137132 8.756105 8.355174 7.407455 8.389766 3.973151 5.474028 5.635197 5.464190 3.960102 6.813126 8.286565 7.166401 7.626219 8.637033 7.412502 5.865567 6.948559 7.004244 5.342696 2.758498 4.193989 5.284406 8.572252 0.000000 2.873690 7.029093 6.492057 6.562166 5.756210 5.102845 6.488577 7.421644 7.974697 5.185870 7.649526 8.674296 6.825314 5.553094 6.171746 4.693355 3.417118 6.713415 4.693763 2.158233 3.870287 6.347813 1.083101 3.406224 2.153103 8.864862 8.351753 5.063716 4.404741 8.010672 8.518788 7.503859 9.171715 9.424028 8.579313 6.089042 7.707751 6.531187 6.495407 5.916840 5.425660 4.700152 7.693176 3.886500 2.470855 4.955498 7.075642 0.000000 2.873290 6.282732 7.950921 7.107212 7.711055 8.084640 6.641385 7.316871 7.221035 5.614185 7.955134 8.789336 6.459564 5.224438 7.488609 4.684763 3.417490 8.764269 7.308771 3.869727 2.157018 8.942358 3.405407 1.083120 2.154209 8.216967 7.064233 6.247806 4.858543 7.923261 8.757416 8.347193 9.451472 9.126616 9.067590 5.388962 6.907850 6.714710 6.217871 4.761796 4.829249 5.525878 9.425928 6.617960 4.954521 2.470600 9.782838 4.298665 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706379 0.1297872 0.1206895 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= 1199 RedAO= T EigKep= 1.09D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.37D-07 NBFU= 1197 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= 1335 1335 1335 1335 1335 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78641650050 -1513.85452269944 -0.068106198948 -1513.85445238643 0.000070313012 -1513.85483918912 -0.000386802686 -1513.85489109787 -0.000051908757 -1513.85489586957 -0.000004771697 -1513.85489652037 -0.000000650800 -1513.85489656206 -0.000000041685 -1513.85489656909 -0.000000007032 -1513.85489656906 0.000000000033 -1513.85489656951 -0.000000000460 -1513.85489656926 0.000000000258 -1513.85489657 12 1.507759168360e+03 -8.427366248782e+03 2.964368057085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 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. PT63824.900S Wed Dec 8 13:34:03 2021 GINC-CIBELES2-322 PAULAPLA 08-Dec-2021 0 Single Point oxpoconazole CONF232 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8548966 RMSD=2.575e-09 Dipole=2.5856224,1.9525303,1.6120766 Quadrupole=5.1346041,-7.9662572,2.8316531,1.924688,0.0877164,-3.8469537 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.906839616 1.4746326194 -2.6022264719 0 2.2378182476 1.5563536694 0.516916623 0 1.8997355466 -2.3064173602 -1.7125604593 0 2.2321650625 -0.5948517133 -0.2404107732 0 1.0088841084 -2.5356453336 0.3841536262 0 -0.7021048386 -3.653120791 1.2441746356 0 1.8755375247 0.2524252158 0.9716281702 0 3.0489296627 0.2125344824 -1.2134247084 0 3.3782970551 1.4206840586 -0.3286422541 0 0.3718409964 0.2711357439 1.2613115192 0 2.7246813074 -0.1193827329 2.1898870813 0 4.3195263384 -0.5115492845 -1.6556316675 0 2.1873605502 0.6555601125 -2.4040646112 0 -0.0775184024 1.4289432992 2.1596870812 0 1.7555944193 -1.7946920066 -0.6089086065 0 -1.5847024408 1.3513119253 2.4815776207 0 -2.4549438434 1.3862159982 1.2460910076 0 1.4831767766 -3.1567077599 1.5276501541 0 -0.3076364724 -2.8897258572 0.2503185153 0 -3.0788536943 0.2308024969 0.7651185065 0 -2.6087905811 2.5724695742 0.5181095559 0 0.4126840944 -3.8341271364 2.042745112 0 -3.8322236665 0.2459521319 -0.4086804045 0 -3.3567505096 2.6114788625 -0.656281743 0 -3.9583125374 1.4404642402 -1.1072262339 0 4.2861367992 1.2549561573 0.2619710685 0 3.4859540554 2.3402823149 -0.9023326443 0 0.0903535612 -0.6681945504 1.7381627797 0 -0.1511863118 0.3259156853 0.303787143 0 2.6766029897 0.7002108843 2.9092087972 0 3.7677250135 -0.2798065387 1.9138830493 0 2.3486304801 -1.0188842934 2.6737685323 0 4.859906456 -0.9111544739 -0.793734426 0 4.9719218463 0.2018165494 -2.1678662963 0 4.0990030366 -1.3272627291 -2.343209304 0 1.3317966735 1.2415190045 -2.0593671524 0 2.788768333 1.2802740502 -3.0700433806 0 1.8239078231 -0.2003519176 -2.9714455159 0 0.4757136708 1.4153966026 3.1035925044 0 0.141417381 2.3826051255 1.6727205917 0 -1.8434596296 2.1910730782 3.1346642459 0 -1.7871495338 0.4340900082 3.0432595236 0 2.5132595053 -3.083083712 1.8308012171 0 -0.9106992229 -2.5336862137 -0.5702836999 0 -2.974683704 -0.702002192 1.3091074149 0 -2.1358164144 3.4837053664 0.8698688799 0 0.3826061329 -4.4468815531 2.9306579917 0 -4.3082607545 -0.6571517544 -0.7704806846 0 -3.4695813837 3.5360253827 -1.2091213308