Gaussian 16 GINC-DEPAZ17 PAULAPLA Optimization oxpoconazole CONF141 octanol EM64L-G16RevC.01 5-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-2932854/Gau-13839.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932854/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF141/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 CONF141 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 1.7329 1.4057 1.4043 1.2128 1.4911 1.4874 1.3361 1.4297 1.3741 1.3591 1.3011 1.3681 1.5269 1.5269 1.5321 1.522 1.5256 1.0977 1.09 1.5212 1.0945 1.0909 1.0909 1.091 1.0866 1.0918 1.0886 1.0908 1.0876 1.0897 1.0911 1.53 1.0926 1.0935 1.502 1.0929 1.0935 1.3933 1.3921 1.3605 1.0764 1.0791 1.3861 1.0838 1.3878 1.0836 1.0787 1.3857 1.0818 1.3848 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 107.3895 110.7082 119.6835 128.8373 127.015 124.9535 106.9513 105.7712 101.941 108.0073 109.9728 113.0742 112.2499 111.1141 98.4573 114.185 113.2765 109.8591 109.4518 110.8675 104.6271 111.826 109.1078 111.1219 112.3173 107.8648 115.3024 106.6428 109.0413 109.7153 109.8307 105.8529 109.0084 112.0746 112.1172 107.8579 107.8554 107.7553 108.6677 113.1051 111.9468 106.61 107.3684 108.8496 112.5325 112.0056 109.079 108.4953 106.7744 107.7129 112.0131 110.523 110.2645 109.0773 108.3437 106.4369 125.6532 118.1345 116.2048 111.2099 109.6894 109.3653 110.18 109.65 106.6354 120.3608 121.4052 118.1657 105.265 122.9378 131.7358 111.5597 122.0063 126.4162 121.4472 119.7845 118.7682 121.3016 119.8015 118.8967 110.4175 122.0712 127.5067 118.9624 120.3024 120.7351 119.0767 120.7707 120.1526 119.613 119.3411 121.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -33.8325 -153.1709 85.4192 43.5377 -76.8406 163.9191 11.7073 127.4 -105.921 -177.4798 -61.7871 64.892 12.2489 128.5613 -103.2484 -157.4935 -41.181 87.0092 -6.6006 172.3758 162.3457 -18.6779 106.6084 -72.4484 -59.9294 121.0137 -170.0189 7.4356 -1.5252 175.9292 170.7988 -10.6433 2.0044 -179.4376 -1.5854 179.9342 0.5698 -178.6986 62.7235 -59.3344 -173.2121 -49.2981 -171.356 74.7663 -176.5769 61.3651 -52.5126 58.4951 -60.826 177.8398 171.2344 51.9132 -69.421 -61.0383 179.6405 58.3064 -32.3636 88.4828 -150.582 -151.9728 -31.1264 89.8087 86.0746 -153.079 -32.1439 -160.5973 81.2266 -42.1828 -51.1082 -169.2843 67.3063 69.9973 -48.1788 -171.5883 -70.6201 51.9342 171.0784 -179.3873 -56.8329 62.3112 59.2673 -178.1784 -59.0342 179.5622 -58.5822 58.823 -60.0445 61.8111 179.2163 55.913 177.7686 -64.8261 -175.4865 62.3807 -54.2389 61.8335 -60.2993 -176.9189 -53.6404 -175.7732 67.6072 84.0641 -92.8755 -154.0879 28.9724 -37.0167 146.0437 -176.9313 3.1915 0.1059 -179.7713 176.9926 -3.1291 -0.0121 179.8662 0.619 179.8376 -176.5178 2.7008 0.0173 -179.8749 179.8956 0.0035 -0.2023 179.7399 179.9183 -0.1395 179.9647 -0.2392 -0.1436 179.6524 -179.8732 0.3302 0.1842 -179.6124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2400.1684819838 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= 1.29D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.34D-07 NBFU= 701 Berny optimization. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00369 0.00382 0.00420 0.00455 0.00475 0.00493 0.00576 0.00892 0.00916 0.01481 0.01626 0.02127 0.02145 0.02218 0.02224 0.02242 0.02252 0.02270 0.02276 0.02282 0.02293 0.02381 0.02483 0.02507 0.03547 0.03703 0.04062 0.04288 0.04446 0.04804 0.04852 0.04938 0.04977 0.05180 0.05416 0.05486 0.05522 0.05553 0.05603 0.05772 0.05822 0.05847 0.05912 0.06568 0.07814 0.08228 0.08808 0.08989 0.09227 0.09397 0.10487 0.11134 0.12145 0.12515 0.12747 0.13179 0.14660 0.14963 0.15584 0.15948 0.15975 0.15997 0.15998 0.16000 0.16000 0.16002 0.16008 0.16012 0.16030 0.16058 0.16141 0.16331 0.16457 0.18296 0.19490 0.20213 0.21952 0.22015 0.22316 0.22973 0.23339 0.24238 0.24945 0.24984 0.25011 0.25256 0.25666 0.26645 0.26880 0.29022 0.29459 0.29839 0.30005 0.30280 0.30766 0.31260 0.32098 0.32969 0.33112 0.33982 0.34315 0.34409 0.34452 0.34486 0.34570 0.34630 0.34698 0.34709 0.34715 0.34738 0.34804 0.34871 0.35055 0.35203 0.35416 0.35542 0.35578 0.35754 0.35791 0.36103 0.36190 0.36302 0.36538 0.39752 0.40869 0.42039 0.43153 0.43263 0.45223 0.47021 0.47477 0.47716 0.48063 0.49875 0.50968 0.53839 0.55898 0.64211 0.75271 0.98191 -5.30190032e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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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1.89767 1.90046 1.89712 1.88787 1.96002 1.94300 1.87591 1.88793 1.90646 1.95117 1.93956 1.89768 1.90231 1.87940 1.89185 1.95564 1.92190 1.91823 1.90527 1.89536 1.86503 2.18785 2.06046 2.03487 1.94826 1.91005 1.90409 1.91808 1.91267 1.86892 2.10433 2.11459 2.06308 1.83902 2.13070 2.31278 1.94479 2.12567 2.21250 2.11889 2.08722 2.07708 2.11844 2.08838 2.07636 1.92700 2.12589 2.23026 2.07310 2.10646 2.10362 2.07333 2.10626 2.10359 2.08107 2.08259 2.11952 -0.56417 -2.65928 1.49369 0.74965 -1.34632 2.84466 0.17557 2.19666 -1.87298 -3.05816 -1.03706 1.17648 0.23704 2.27738 -1.77567 -2.79984 -0.75950 1.47064 -0.04255 3.10371 2.98659 -0.15033 1.78488 -1.36103 -1.16470 1.97258 -3.00009 0.10625 -0.02353 3.08282 3.01461 -0.14822 0.03187 -3.13097 -0.02596 3.13817 0.01036 -3.12264 1.16192 -0.96306 -2.96160 -0.79911 -2.92409 1.36056 -3.00647 1.15174 -0.84680 1.09380 -0.99192 -3.10274 3.05313 0.96741 -1.14341 -0.99647 -3.08219 1.09018 -0.57346 1.52076 -2.62123 -2.66593 -0.57171 1.56948 1.46947 -2.71950 -0.57830 -2.80959 1.40635 -0.73764 -0.88992 -2.95717 1.18203 1.23946 -0.82779 -2.97178 -1.16901 0.96074 3.04162 -3.06095 -0.93120 1.14968 1.08668 -3.06675 -0.98587 -3.14123 -1.01709 1.03296 -1.05728 1.06686 3.11691 0.99609 3.12024 -1.11290 -3.08766 1.06828 -0.97129 1.06187 -1.06537 -3.10495 -0.96549 -3.09272 1.15088 1.48676 -1.60158 -2.67383 0.52102 -0.62463 2.57022 -3.09126 0.05271 -0.00138 -3.14060 3.09086 -0.05278 0.00130 3.14084 0.00854 3.14090 -3.09253 0.03982 0.00207 -3.13690 3.14131 0.00233 -0.00192 3.13763 -3.14148 -0.00193 -3.14130 -0.00271 -0.00233 3.13626 3.14122 0.00264 0.00168 -3.13691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000879 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.658956e-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 1.7709 1.4265 1.4257 1.2254 1.5102 1.5086 1.3398 1.448 1.3851 1.3692 1.3141 1.3825 1.5316 1.5302 1.539 1.5289 1.5325 1.0957 1.0892 1.5271 1.0951 1.091 1.0924 1.0915 1.0894 1.0941 1.0897 1.092 1.0883 1.0905 1.0936 1.5389 1.0937 1.0942 1.5096 1.0947 1.0951 1.4 1.399 1.3677 1.0762 1.0789 1.3935 1.0854 1.3945 1.0853 1.0792 1.3909 1.0831 1.3903 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.4761 110.5763 119.2997 129.864 127.5932 124.6191 107.068 105.6988 102.035 107.8056 110.2063 113.7296 110.9492 111.6265 98.6563 114.2099 111.8904 110.259 109.6461 111.4405 104.855 110.9886 108.2684 111.1372 112.275 109.2298 115.2917 105.712 108.4532 110.0188 109.9459 107.0419 108.5732 111.0717 110.8321 108.7286 108.8891 108.6963 108.1667 112.3018 111.3257 107.4815 108.1704 109.2316 111.7933 111.1285 108.7297 108.9946 107.6811 108.3952 112.0488 110.1169 109.906 109.1637 108.5964 106.859 125.3544 118.0555 116.5896 111.6283 109.4376 109.0966 109.8978 109.5878 107.0807 120.5689 121.1577 118.2055 105.3683 122.08 132.5123 111.4279 121.7921 126.7674 121.4034 119.5889 119.0076 121.378 119.6548 118.967 110.408 121.8045 127.7854 118.7801 120.6913 120.5284 118.7936 120.6798 120.5265 119.2366 119.324 121.4392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.3263 -152.3685 85.5793 42.9516 -77.1371 162.9867 10.0626 125.8639 -107.3105 -175.2271 -59.4258 67.3998 13.5782 130.4811 -101.7422 -160.4094 -43.5065 84.2702 -2.427 177.8352 171.1166 -8.6212 102.2738 -77.9686 -66.7244 113.0332 -171.8884 6.0919 -1.3442 176.6361 172.7165 -8.4939 1.8178 -179.3925 -1.4789 179.8053 0.5878 -178.9166 66.57 -55.182 -169.69 -45.7888 -167.5409 77.9512 -172.2597 65.9882 -48.5197 62.6611 -56.8419 -177.7832 174.9216 55.4186 -65.5228 -57.1033 -176.6063 62.4524 -32.8549 87.1347 -150.1845 -152.7458 -32.7561 89.9247 84.1963 -155.8141 -33.1333 -160.9794 80.5759 -42.2656 -50.9894 -169.4341 67.7244 71.0142 -47.4305 -170.2719 -66.9842 55.042 174.2681 -175.3852 -53.359 65.867 62.2576 -175.7162 -56.4902 -179.9745 -58.2705 59.1891 -60.5727 61.1314 178.5909 57.0755 178.7795 -63.7609 -176.9084 61.2097 -55.6487 60.8426 -61.0393 -177.8976 -55.3172 -177.1992 65.9425 85.1748 -91.7747 -153.2091 29.8415 -35.7993 147.2512 -177.1169 3.0189 -0.0791 -179.9433 177.0939 -3.0234 0.0744 179.957 0.4906 179.9577 -177.1877 2.2794 0.1189 -179.7309 179.9839 0.134 -0.1098 179.7728 -179.9932 -0.1107 -179.9834 -0.1555 -0.1333 179.6946 179.9787 0.151 0.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0617986017 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 9.102301 0.000000 9.455955 4.124290 0.000000 8.883206 2.250930 2.268291 0.000000 8.981586 4.575787 2.269361 2.348663 0.000000 10.011162 6.647633 4.109040 4.469362 2.199987 0.000000 9.104461 1.405713 2.801669 1.491076 3.733490 5.892710 0.000000 9.070262 2.325110 3.653023 1.487370 2.929684 4.671502 2.450313 0.000000 9.666551 1.404345 4.441781 2.286885 4.316412 6.136104 2.264553 1.532084 0.000000 8.179072 2.373728 3.072060 2.517819 4.322941 6.512138 1.526919 3.622672 3.557553 0.000000 10.543496 2.402854 3.015182 2.505761 4.420290 6.423122 1.526890 3.427301 3.009399 2.518445 0.000000 10.235963 3.620410 4.169425 2.526542 3.011346 4.141323 3.639618 1.521951 2.499571 4.949282 4.176651 0.000000 7.889021 3.063173 4.536748 2.516564 3.400718 4.918991 3.414160 1.525598 2.496290 4.137001 4.695697 2.509568 0.000000 6.678843 2.968849 3.778495 2.989699 4.413332 6.498121 2.575083 3.797763 3.995928 1.521212 3.907452 5.243413 3.716963 0.000000 9.041011 3.521332 1.212789 1.336131 1.429665 3.562733 2.445758 2.547559 3.577617 3.057449 3.067603 3.087243 3.386587 3.504697 0.000000 6.017814 4.361752 4.708369 4.428092 5.555612 7.526721 3.921870 5.317421 5.490013 2.529747 5.044502 6.742713 5.124245 1.529973 4.704540 0.000000 4.517071 5.341516 5.699040 5.295517 6.083581 7.835352 5.075027 5.959082 6.298069 3.856871 6.353152 7.359948 5.385157 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2.171124 4.024020 3.948553 2.807750 1.089355 4.659317 5.256024 4.193024 2.879326 5.189616 6.527431 5.419078 4.759266 7.025193 7.519537 6.385814 8.339976 8.765279 9.109780 3.781301 4.998107 3.195440 2.497148 1.775010 1.772080 0.000000 10.728685 4.013145 5.340160 3.445523 4.056340 4.892152 4.379697 2.139544 2.655172 5.721165 4.903441 1.094058 2.838368 5.935000 4.201297 7.464597 8.019760 4.532760 4.342780 8.331109 8.518439 4.991488 9.084293 9.258464 9.509647 2.642257 2.810940 6.335887 6.308599 5.717466 4.299794 5.477910 0.000000 10.054497 4.503002 4.378823 3.002413 2.576226 3.168608 4.370124 2.188508 3.477144 5.512643 4.999550 1.089699 2.714496 5.579378 3.218382 7.029318 7.486705 2.941670 2.765289 7.522727 8.187753 3.248564 8.241220 8.858650 8.868773 3.665450 3.936268 6.364080 5.879442 5.992762 4.608510 5.264666 1.760873 0.000000 11.106527 3.872940 4.084511 2.707744 3.134506 4.084672 3.693717 2.178195 2.837707 5.106921 3.825876 1.092028 3.480099 5.647417 3.127776 7.143876 7.922642 4.086555 3.194068 8.173714 8.669054 4.544467 9.104508 9.556544 9.740897 2.516739 3.557263 5.800443 5.431364 4.785133 3.163435 4.150561 1.770490 1.778735 0.000000 7.553562 3.969182 4.416068 2.849445 2.977523 4.303197 4.009057 2.184331 3.473336 4.561995 5.281338 2.816834 1.088340 3.955498 3.288325 5.248837 5.340313 2.544945 4.024511 5.376821 5.870457 3.512845 5.934551 6.389732 6.405116 4.310709 3.663980 5.418887 5.127481 6.100258 5.356156 5.651013 3.283538 2.566791 3.769315 0.000000 7.192744 2.785097 4.642861 2.748176 4.038697 5.810441 3.235406 2.177675 2.709961 3.594197 4.687480 3.481257 1.090468 2.910353 3.679302 4.239071 4.459974 3.939220 5.248227 4.941740 4.768679 5.116954 5.636776 5.484439 5.866983 3.777007 2.712399 4.204892 4.442585 5.250222 4.921114 5.286620 3.791121 3.756045 4.325692 1.773741 0.000000 8.369822 3.619065 5.529510 3.449653 4.323016 5.597320 4.247473 2.149535 2.776870 5.050854 5.440821 2.726932 1.093552 4.620237 4.366492 5.999895 6.178079 4.194122 5.215534 6.527447 6.412281 5.026094 7.069221 6.962152 7.260825 3.618665 2.466904 5.651164 5.855477 6.107625 5.316923 6.095241 2.599614 2.936509 3.768142 1.761614 1.771327 0.000000 6.602511 2.717908 4.429249 3.243894 4.910582 7.014981 2.831495 3.631020 3.666306 2.162594 4.276525 5.145555 3.252255 1.093663 4.008004 2.160854 2.765404 5.006363 6.244066 3.722729 3.179781 6.360689 4.740330 4.323197 4.969135 4.633325 3.911771 2.506521 3.064222 4.495718 4.961205 4.779491 5.648218 5.541875 5.676489 3.720108 2.292306 4.029454 0.000000 6.517720 3.436119 3.139328 2.663053 3.603873 5.667267 2.835355 3.494365 4.140495 2.160354 4.198094 4.807552 3.240387 1.094242 2.836461 2.153970 2.713460 3.630157 4.956789 3.038641 3.729083 4.990315 4.189454 4.719668 4.889158 4.997210 4.685197 3.067107 2.517597 4.722698 4.917926 4.332388 5.577057 4.937082 5.261349 3.240609 2.667854 4.272428 1.757160 0.000000 6.544648 4.510964 5.283049 5.037757 6.511660 8.638662 4.227494 5.868868 5.782307 2.791861 5.227274 7.349654 5.690587 2.165168 5.427028 1.094745 2.145254 6.670910 7.804997 3.384894 2.673243 8.020002 4.557049 4.051884 4.801144 6.566283 6.143015 2.595181 3.113377 5.094116 6.200219 5.448604 7.967893 7.734807 7.684339 6.011708 4.767968 6.519167 2.493555 3.058160 0.000000 6.535641 4.951406 4.221308 4.663230 5.584329 7.583439 4.191686 5.777082 6.076500 2.743047 5.108153 7.107466 5.696635 2.161077 4.606186 1.095131 2.141617 5.722148 6.806139 2.683550 3.367276 6.994957 4.054406 4.541160 4.793292 6.801188 6.653664 3.086815 2.510535 5.234046 6.115918 4.999174 7.911155 7.311360 7.362279 5.747696 4.977004 6.687923 3.060277 2.513292 1.761263 0.000000 7.110274 5.126520 3.608808 3.310201 2.158735 3.316953 4.553949 3.576310 4.993455 4.699075 5.689952 4.058911 3.080853 4.022161 2.851869 4.963118 4.961391 1.076177 3.238864 4.504553 5.870132 2.240084 5.075765 6.330430 5.961416 5.708495 5.494944 5.745577 4.828244 6.589195 5.984579 5.654574 4.878472 3.505784 4.669428 2.173832 3.377714 3.931888 4.315795 2.958458 5.963738 5.091538 0.000000 11.212577 5.754186 3.124634 3.654334 2.143610 2.142007 4.832095 4.162757 5.277661 5.736446 4.805145 3.534639 5.116779 6.219930 2.778141 7.407354 8.133855 3.243061 1.078886 7.955476 9.226811 3.204081 8.887753 10.053067 9.882131 5.159637 6.180026 6.674854 5.501281 5.879125 4.567115 4.387805 4.501478 3.188734 3.037532 4.804326 5.843383 5.785432 6.716803 5.523737 8.183793 7.212864 4.218077 0.000000 4.875994 6.279814 4.871931 5.372157 5.377216 6.925000 5.574618 6.249027 7.032543 4.498902 6.722437 7.386531 5.726008 3.367773 5.017039 2.727584 2.153733 4.927873 6.562968 1.085372 3.388713 6.006216 2.141665 3.872493 3.377376 7.886363 7.512669 5.181222 4.342143 7.149583 7.564744 6.555015 8.206764 7.234546 7.846161 5.339823 5.145815 6.677665 4.030379 2.898818 3.713506 2.494503 4.099605 7.269686 0.000000 4.877128 5.576540 7.048204 6.295926 7.641248 9.613060 5.775524 6.643090 6.588479 4.665798 7.057371 8.134780 5.916243 3.484577 6.856505 2.739951 2.153531 7.419304 9.008666 3.389237 1.085303 8.721556 3.872920 2.142079 3.377396 7.566000 6.569165 4.551630 5.268256 6.997354 7.864562 7.472306 8.544069 8.427050 8.745452 6.199830 4.845858 6.475593 3.091222 4.093871 2.469157 3.691110 6.490312 9.586086 4.291426 0.000000 8.907595 7.391408 5.298722 5.346550 3.245108 2.156060 6.800071 5.345022 6.883983 7.222553 7.627144 5.008627 5.041877 6.744283 4.626902 7.662297 7.587725 2.200937 3.175437 6.888160 8.479500 1.079239 7.183198 8.734907 8.120622 7.346333 7.361659 8.296640 7.208270 8.658885 7.655432 7.443806 5.701899 4.006496 5.467557 4.032600 5.711635 5.529380 7.034574 5.683165 8.686761 7.654285 2.757011 4.193420 6.356792 9.170909 0.000000 2.872039 8.096582 7.068683 7.263333 6.992267 8.133851 7.648297 7.793354 8.672630 6.691189 8.947335 8.839480 6.861482 5.323783 6.985813 4.684073 3.417736 6.120810 8.113108 2.157682 3.870725 6.948456 1.083080 3.405770 2.153596 9.638491 8.931603 7.320810 6.717357 9.401405 9.703246 8.880884 9.522137 8.516607 9.496280 6.305622 6.286596 7.593861 5.612141 4.816237 5.501326 4.757195 5.160310 8.993704 2.472704 4.955979 6.926088 0.000000 2.873494 7.563024 8.714702 7.971659 8.854796 10.520376 7.795979 8.112882 8.315704 6.804576 9.201896 9.474252 7.020818 5.398347 8.406731 4.691218 3.417436 8.262525 10.196097 3.870314 2.158551 9.398320 3.405933 1.083171 2.153135 9.377461 8.152311 6.888816 7.350937 9.285888 9.938952 9.578914 9.814383 9.551492 10.252652 7.049411 6.042685 7.416013 4.979397 5.618108 4.749629 5.481271 7.209773 10.953883 4.955645 2.472872 9.577532 4.298197 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2961511 0.1069640 0.0922463 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= 716 716 716 716 716 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 2384.7935478915 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 -0.0614320022 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 2382.2889899512 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 -0.0615862036 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 2379.8558241112 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 -0.0613537172 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 2383.0166025936 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 -0.0614682139 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 2384.5467599120 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 -0.0615614271 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 2384.5203226648 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 -0.0615108623 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 2384.6264849389 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 -0.0615499958 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 2384.2185814034 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 -0.0615547025 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 2383.4478182295 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 -0.0615568750 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 2382.8900871647 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 -0.0615345096 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 2382.8187663741 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 -0.0615311873 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 2382.8769712713 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 -0.0615306713 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 2382.9606105347 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 -0.0615306664 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 2382.9975212660 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 -0.0615306986 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 2382.9988276236 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 -0.0615303025 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= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.05098977355 -1513.32163839805 -0.270648624502 -1513.69956409762 -0.377925699565 -1513.34515183513 0.354412262482 -1513.74605525219 -0.400903417052 -1513.77789072041 -0.031835468224 -1513.77826387307 -0.000373152664 -1513.77827438116 -0.000010508082 -1513.77827705888 -0.000002677722 -1513.77827718375 -0.000000124871 -1513.77827719615 -0.000000012404 -1513.77827719719 -0.000000001034 -1513.77827719776 -0.000000000571 -1513.77827719754 0.000000000213 -1513.77827719778 -0.000000000235 -1513.77827719766 0.000000000115 -1513.77827720 16 1.508744603663e+03 -8.344668425297e+03 2.922041975538e+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. 6.14574588e-01 -2.12245262e+00 1.56734158e+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 -0.013185371 -0.001408041 -0.009833832 -0.001242192 0.015455672 -0.001883507 -0.002124725 0.000347719 0.019873498 -0.001909158 -0.003287400 0.001526185 0.000480235 0.002480122 -0.000440611 0.002031822 -0.015278937 -0.003449779 -0.001662329 0.000905822 0.012141029 0.002547441 -0.001186404 -0.007249089 0.010057849 -0.001273317 -0.010420572 -0.001543180 0.001798759 0.003570375 0.005491424 -0.000713015 0.003936344 0.003604757 -0.004696959 -0.002006013 -0.005360068 0.000511165 -0.003748257 0.000268255 -0.001790048 -0.002554412 0.001566515 0.002273087 -0.009067422 -0.000358518 0.001582488 0.002827040 0.001197922 0.000560387 0.002451268 -0.009251071 0.005112472 -0.004844476 0.013593108 -0.000914857 0.009462704 0.000868982 -0.004129015 0.002558866 0.002177853 0.004384634 -0.000197064 -0.010708530 -0.002708250 -0.007181144 -0.001962924 -0.004648352 0.000435968 -0.000662450 0.004241294 -0.002600448 0.006098243 0.000492216 0.004760173 -0.000795619 -0.000068577 0.001491729 -0.001251192 0.000478073 0.000421688 0.001291753 0.000616708 -0.000975269 0.000507570 -0.001869716 -0.000186180 -0.000921720 0.001927977 -0.000822536 -0.000323883 -0.000438624 -0.001867315 -0.002052571 -0.001651676 0.000271511 0.000430796 0.001439347 -0.001439142 -0.001701264 -0.000496186 0.000624745 0.000038067 0.000185437 0.001809652 0.000092273 -0.001038916 0.001153069 0.000028833 0.001102674 0.001606861 0.001666637 0.000341371 -0.001153325 0.000833714 0.000509899 -0.000693268 0.000663453 -0.001118632 0.000122846 0.000279910 0.001408249 -0.000069983 -0.000126973 -0.001125537 0.000844282 0.001070796 0.000784209 0.000578226 -0.000048294 0.000756321 0.000318016 0.000722864 -0.000684189 0.000820563 0.000885002 0.000946972 0.000269360 -0.000368219 -0.000409038 -0.000324815 -0.001045693 -0.000665865 -0.000462932 0.000109872 0.000958478 -0.000404607 0.019873498 0.004274217 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78218816710 -1513.78219040337 -0.000002236277 -1513.78219041911 -0.000000015740 -1513.78219043010 -0.000000010987 -1513.78219043047 -0.000000000371 -1513.78219043087 -0.000000000400 -1513.78219043092 -0.000000000052 -1513.78219043090 0.000000000022 -1513.78219043 8 1.508077718908e+03 -8.309900910868e+03 2.905106559890e+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) PT212889.100S Sun Dec 5 21:54:41 2021 6.74051575e-01 -2.13952870e+00 1.61188808e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7821904 3.194E-9 4.179E-6 6.6928745,-12.8633984,6.1705239,9.7191498,-7.5193255,4.3351296 C01 [X(C19H24Cl1N3O2)] 1.7887701 1.9557724 -0.7780537 -0.000003115 -0.000002844 -0.000004995 0.000001199 0.000002580 0.000000289 0.000003249 -0.000001187 0.000002123 0.000011368 0.000017969 0.000011025 0.000002186 0.000006605 0.000005510 0.000007741 -0.000003667 -0.000010504 0.000003870 -0.000014421 -0.000004993 -0.000002128 -0.000005091 -0.000011712 -0.000000140 0.000000177 0.000001936 -0.000013053 0.000009272 -0.000000183 -0.000001072 0.000006725 0.000000277 0.000001176 -0.000002186 0.000003261 0.000000619 -0.000000726 -0.000002440 0.000003510 -0.000000298 0.000000480 -0.000013226 -0.000007849 -0.000004453 0.000000034 0.000002061 -0.000000662 -0.000001108 -0.000001018 -0.000002900 -0.000001730 0.000001460 -0.000001331 -0.000003426 -0.000004924 0.000013215 -0.000002115 -0.000000752 -0.000001459 0.000001080 -0.000000445 -0.000003458 0.000001086 -0.000000895 0.000012284 0.000002551 -0.000000367 0.000000174 -0.000000570 -0.000002882 -0.000002336 0.000004604 0.000000331 0.000000197 0.000001316 0.000000695 0.000001092 -0.000000672 -0.000000392 -0.000000423 0.000000584 0.000000728 -0.000002151 0.000001672 0.000001042 -0.000001277 0.000000216 0.000001528 0.000000491 -0.000000868 0.000002460 -0.000001710 -0.000001633 0.000002183 0.000000807 0.000000221 -0.000001269 0.000002058 -0.000000185 0.000000010 0.000002888 0.000000523 0.000000362 0.000002834 0.000000560 -0.000000900 0.000001204 -0.000000346 -0.000000109 0.000000454 0.000002136 -0.000001700 0.000002024 0.000000023 -0.000000566 -0.000002974 0.000000022 0.000000103 -0.000001508 -0.000001631 0.000001306 -0.000002013 -0.000000466 -0.000000088 -0.000002574 -0.000000776 -0.000002346 0.000004543 -0.000001772 0.000001363 0.000004165 -0.000000809 0.000000787 -0.000000854 -0.000001122 -0.000000492 -0.000003994 0.000000976 0.000000037 0.000003062 -0.000000555 -0.000001210 -0.000001390 -0.000000006 -0.000001158 -0.000004103 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-DEPAZ17 PAULAPLA Optimization oxpoconazole CONF141 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 CONF141 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/CONF141/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 1.7709 1.4265 1.4257 1.2254 1.5102 1.5086 1.3398 1.448 1.3851 1.3692 1.3141 1.3825 1.5316 1.5302 1.539 1.5289 1.5325 1.0957 1.0892 1.5271 1.0951 1.091 1.0924 1.0915 1.0894 1.0941 1.0897 1.092 1.0883 1.0905 1.0936 1.5389 1.0937 1.0942 1.5096 1.0947 1.0951 1.4 1.399 1.3677 1.0762 1.0789 1.3935 1.0854 1.3945 1.0853 1.0792 1.3909 1.0831 1.3903 1.0832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 107.4761 110.5763 119.2997 129.864 127.5932 124.6191 107.068 105.6988 102.035 107.8056 110.2063 113.7296 110.9492 111.6265 98.6563 114.2099 111.8904 110.259 109.6461 111.4405 104.855 110.9886 108.2684 111.1372 112.275 109.2298 115.2917 105.712 108.4532 110.0188 109.9459 107.0419 108.5732 111.0717 110.8321 108.7286 108.8891 108.6963 108.1667 112.3018 111.3257 107.4815 108.1704 109.2316 111.7933 111.1285 108.7297 108.9946 107.6811 108.3952 112.0488 110.1169 109.906 109.1637 108.5964 106.859 125.3544 118.0555 116.5896 111.6283 109.4376 109.0966 109.8978 109.5878 107.0807 120.5689 121.1577 118.2055 105.3683 122.08 132.5123 111.4279 121.7921 126.7674 121.4034 119.5889 119.0076 121.378 119.6548 118.967 110.408 121.8045 127.7854 118.7801 120.6913 120.5284 118.7936 120.6798 120.5265 119.2366 119.324 121.4392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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-63.7609 -176.9084 61.2097 -55.6487 60.8426 -61.0393 -177.8976 -55.3172 -177.1992 65.9425 85.1748 -91.7747 -153.2091 29.8415 -35.7993 147.2512 -177.1169 3.0189 -0.0791 -179.9433 177.0939 -3.0234 0.0744 179.957 0.4906 179.9577 -177.1877 2.2794 0.1189 -179.7309 179.9839 0.134 -0.1098 179.7728 -179.9932 -0.1107 -179.9834 -0.1555 -0.1333 179.6946 179.9787 0.151 0.096 -179.7318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00156 0.00231 0.00287 0.00340 0.00364 0.00388 0.00506 0.00637 0.00870 0.01171 0.01392 0.01598 0.01730 0.01745 0.01867 0.01957 0.02012 0.02090 0.02244 0.02568 0.02601 0.02645 0.02871 0.02904 0.03577 0.03733 0.03827 0.03901 0.04039 0.04279 0.04347 0.04412 0.04465 0.04488 0.04496 0.04606 0.04631 0.04698 0.04770 0.05044 0.05332 0.05466 0.06113 0.06516 0.06878 0.07047 0.07573 0.07783 0.08426 0.09177 0.09428 0.09859 0.10079 0.10194 0.10591 0.11226 0.11520 0.11641 0.11827 0.11850 0.12088 0.12154 0.12415 0.12465 0.12562 0.13553 0.14100 0.14199 0.14693 0.14939 0.15053 0.15241 0.15344 0.15665 0.16856 0.16991 0.17931 0.18091 0.18826 0.19300 0.19843 0.20186 0.20227 0.20943 0.22435 0.23280 0.23545 0.23852 0.24017 0.24822 0.24915 0.26527 0.27144 0.27345 0.28070 0.28667 0.29258 0.29974 0.30636 0.31167 0.32363 0.32599 0.32702 0.32837 0.33009 0.33150 0.33310 0.33463 0.33515 0.33745 0.33781 0.33842 0.34145 0.34228 0.34322 0.34463 0.34759 0.34859 0.35008 0.35290 0.35339 0.35540 0.35940 0.36103 0.36916 0.37104 0.37405 0.37761 0.40020 0.41005 0.41706 0.43201 0.45989 0.46126 0.46201 0.50165 0.51199 0.57008 0.74762 0.77340 Angle between quadratic step and forces= 78.27 degrees. 1 2 0.00052812 0.00000019 0.00000012 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 3.34659 2.69577 2.69420 2.31573 2.85386 2.85081 2.53184 2.73632 2.61753 2.58734 2.48333 2.61247 2.89423 2.89163 2.90838 2.88926 2.89592 2.07060 2.05826 2.88572 2.06940 2.06162 2.06442 2.06258 2.05858 2.06747 2.05923 2.06363 2.05666 2.06069 2.06651 2.90810 2.06672 2.06782 2.85265 2.06877 2.06950 2.64559 2.64380 2.58456 2.03368 2.03880 2.63333 2.05106 2.63524 2.05093 2.03947 2.62835 2.04672 2.62727 2.04690 1.87581 1.92992 2.08217 2.26655 2.22692 2.17501 1.86869 1.84479 1.78085 1.88156 1.92346 1.98496 1.93643 1.94825 1.72188 1.99334 1.95286 1.92438 1.91369 1.94500 1.83007 1.93712 1.88964 1.93971 1.95957 1.90642 2.01222 1.84502 1.89287 1.92019 1.91892 1.86823 1.89496 1.93857 1.93439 1.89767 1.90047 1.89711 1.88787 1.96004 1.94300 1.87591 1.88793 1.90645 1.95116 1.93956 1.89769 1.90231 1.87939 1.89185 1.95562 1.92190 1.91822 1.90527 1.89536 1.86504 2.18785 2.06046 2.03487 1.94828 1.91005 1.90409 1.91808 1.91267 1.86891 2.10432 2.11460 2.06308 1.83902 2.13070 2.31278 1.94478 2.12567 2.21251 2.11889 2.08722 2.07707 2.11845 2.08837 2.07637 1.92698 2.12589 2.23028 2.07310 2.10646 2.10362 2.07334 2.10626 2.10358 2.08107 2.08260 2.11951 -0.56420 -2.65933 1.49364 0.74965 -1.34630 2.84465 0.17563 2.19674 -1.87292 -3.05829 -1.03718 1.17635 0.23698 2.27732 -1.77574 -2.79967 -0.75933 1.47079 -0.04236 3.10381 2.98655 -0.15047 1.78501 -1.36081 -1.16456 1.97280 -3.00002 0.10632 -0.02346 3.08288 3.01447 -0.14825 0.03173 -3.13099 -0.02581 3.13819 0.01026 -3.12268 1.16187 -0.96311 -2.96165 -0.79917 -2.92414 1.36050 -3.00650 1.15171 -0.84683 1.09364 -0.99208 -3.10290 3.05296 0.96724 -1.14359 -0.99664 -3.08236 1.09000 -0.57343 1.52079 -2.62121 -2.66592 -0.57170 1.56948 1.46950 -2.71947 -0.57828 -2.80962 1.40631 -0.73767 -0.88993 -2.95718 1.18201 1.23943 -0.82782 -2.97181 -1.16909 0.96066 3.04155 -3.06105 -0.93129 1.14960 1.08660 -3.06683 -0.98594 -3.14115 -1.01701 1.03304 -1.05719 1.06694 3.11700 0.99616 3.12029 -1.11284 -3.08763 1.06831 -0.97125 1.06190 -1.06534 -3.10490 -0.96547 -3.09271 1.15091 1.48658 -1.60177 -2.67400 0.52083 -0.62482 2.57002 -3.09127 0.05269 -0.00138 -3.14060 3.09087 -0.05277 0.00130 3.14084 0.00856 3.14086 -3.09251 0.03978 0.00208 -3.13690 3.14131 0.00234 -0.00192 3.13763 -3.14147 -0.00193 -3.14130 -0.00271 -0.00233 3.13626 3.14122 0.00263 0.00168 -3.13691 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.13761 -3.14147 -0.00193 -3.14130 -0.00271 -0.00231 3.13628 3.14122 0.00263 0.00168 -3.13691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.002588 0.000528 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.117272e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2382.9988276236 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 -0.0615303025 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.229406 0.000000 9.320699 4.150265 0.000000 8.958123 2.283444 2.279640 0.000000 9.095389 4.635472 2.295106 2.372432 0.000000 10.301353 6.680215 4.178581 4.478746 2.217241 0.000000 9.190089 1.426540 2.806373 1.510197 3.775672 5.916320 0.000000 9.146144 2.350834 3.704289 1.508586 2.963757 4.673104 2.481518 0.000000 9.782284 1.425711 4.503935 2.311578 4.348733 6.113380 2.299831 1.539050 0.000000 8.255218 2.391001 3.016978 2.547143 4.400620 6.613085 1.531560 3.652259 3.589681 0.000000 10.626649 2.425783 3.066440 2.504922 4.412401 6.357092 1.530186 3.454432 3.047976 2.532709 0.000000 10.284302 3.659917 4.283822 2.550523 3.000846 4.040187 3.689538 1.528929 2.517118 4.996206 4.229756 0.000000 7.928398 3.071672 4.508958 2.519544 3.460315 5.018891 3.413942 1.532455 2.510580 4.118908 4.702503 2.529614 0.000000 6.748951 3.020768 3.621153 2.991511 4.457218 6.605840 2.583788 3.808948 4.039859 1.527058 3.920831 5.254633 3.676860 0.000000 9.035393 3.553664 1.225434 1.339792 1.448000 3.598229 2.460915 2.581067 3.616014 3.066762 3.079637 3.144504 3.379866 3.446072 0.000000 6.072098 4.404179 4.563160 4.452481 5.638992 7.703079 3.938886 5.341094 5.533818 2.542534 5.069476 6.769894 5.089432 1.538900 4.676306 0.000000 4.563647 5.403921 5.534724 5.324444 6.167911 8.043967 5.104410 5.987890 6.355579 3.880744 6.386061 7.381713 5.358239 2.521796 5.496468 1.509556 0.000000 8.167167 5.315463 3.333455 3.234108 1.385137 2.258411 4.636273 3.515489 5.015257 5.027315 5.547040 3.630638 3.397463 4.650563 2.542133 5.696498 5.879085 0.000000 10.300475 5.649470 3.054242 3.427095 1.369163 1.314121 4.783745 3.851661 5.177605 5.561186 5.089302 3.348368 4.517800 5.780846 2.494785 6.945953 7.503197 2.215055 0.000000 4.027448 6.247411 5.559697 5.673108 5.958860 7.580296 5.770067 6.374661 7.033608 4.655455 7.037906 7.615089 5.669540 3.314606 5.556611 2.527510 1.399983 5.448991 7.222130 0.000000 4.028900 5.861375 6.739512 6.181408 7.211006 9.073973 5.878911 6.593468 6.788163 4.745694 7.218335 8.030158 5.777537 3.380741 6.564520 2.534062 1.399038 6.848741 8.571314 2.401811 0.000000 9.021262 6.504472 4.294517 4.378001 2.189367 1.382461 5.837439 4.496245 6.025317 6.335494 6.587832 4.179005 4.424010 6.016543 3.601868 7.028052 7.144250 1.367692 2.149708 6.580386 8.104375 0.000000 2.734375 7.332512 6.755095 6.754395 6.833183 8.222381 6.981361 7.269037 7.999699 5.957902 8.316678 8.440296 6.339300 4.535174 6.643734 3.816535 2.436150 6.086242 8.055061 1.393496 2.787654 7.076710 0.000000 2.735100 7.003801 7.765056 7.191344 7.959512 9.630023 7.073141 7.464001 7.783124 6.030077 8.472160 8.820682 6.437298 4.584794 7.515716 3.821517 2.435905 7.377760 9.295821 2.787151 1.394509 8.525584 2.425823 0.000000 1.770941 7.648702 7.752603 7.426651 7.774003 9.224713 7.539335 7.755414 8.323134 6.526719 8.943023 8.994937 6.682055 5.039010 7.532005 4.301291 2.792707 7.019928 9.045554 2.396370 2.396915 8.040925 1.390863 1.390289 0.000000 10.850750 2.086223 4.742401 2.790561 4.684078 6.288048 2.706544 2.187572 1.095713 4.161949 2.875309 2.589492 3.437731 4.887547 3.950023 6.361239 7.301432 5.551457 5.274409 7.969918 7.793600 6.432958 8.990431 8.833508 9.368946 0.000000 9.733914 2.047564 5.504512 3.255217 5.154486 6.807954 3.230037 2.196774 1.089184 4.321354 4.049676 3.037493 2.597947 4.531917 4.560879 5.966795 6.628640 5.623823 5.999214 7.371206 6.847803 6.603443 8.216309 7.745850 8.370799 1.781304 0.000000 8.651499 2.539324 3.989638 3.435416 5.452759 7.663130 2.110269 4.361429 3.926770 1.095077 2.763382 5.727631 4.834155 2.162409 4.091282 2.792777 4.203774 6.100546 6.576592 5.203118 4.861514 7.410550 6.493407 6.221033 6.907330 4.424339 4.536363 0.000000 8.575557 3.321427 2.498874 2.925461 4.340082 6.478426 2.143280 4.281454 4.404200 1.090965 2.664956 5.461813 4.853704 2.158412 2.980443 2.762462 4.150935 5.055333 5.397273 4.721106 5.221274 6.297181 6.088926 6.488978 6.836826 4.837139 5.247301 1.757741 0.000000 10.942003 2.685571 3.961789 3.437771 5.459560 7.441706 2.144713 4.283234 3.567960 2.732076 1.092444 5.157884 5.424483 4.205151 4.085495 5.165700 6.568404 6.540622 6.175472 7.381653 7.298745 7.632065 8.688905 8.618659 9.222629 3.381344 4.421239 2.514355 2.915429 0.000000 11.340519 2.678036 3.596068 2.731319 4.503099 6.233084 2.175714 3.303831 2.795778 3.484958 1.091468 3.740441 4.731946 4.745573 3.382306 6.016314 7.257161 5.705061 4.973801 7.874698 8.036704 6.609033 9.099809 9.242462 9.704813 2.257342 3.789914 3.728984 3.700273 1.774949 0.000000 10.802002 3.370834 2.477263 2.806312 4.206153 6.054841 2.171124 4.024020 3.948553 2.807750 1.089355 4.659317 5.256024 4.193024 2.879326 5.189616 6.527431 5.419078 4.759266 7.025193 7.519537 6.385814 8.339976 8.765279 9.109780 3.781301 4.998107 3.195440 2.497148 1.775010 1.772080 0.000000 10.728685 4.013145 5.340160 3.445523 4.056340 4.892152 4.379697 2.139544 2.655172 5.721165 4.903441 1.094058 2.838368 5.935000 4.201297 7.464597 8.019760 4.532760 4.342780 8.331109 8.518439 4.991488 9.084293 9.258464 9.509647 2.642257 2.810940 6.335887 6.308599 5.717466 4.299794 5.477910 0.000000 10.054497 4.503002 4.378823 3.002413 2.576226 3.168608 4.370124 2.188508 3.477144 5.512643 4.999550 1.089699 2.714496 5.579378 3.218382 7.029318 7.486705 2.941670 2.765289 7.522727 8.187753 3.248564 8.241220 8.858650 8.868773 3.665450 3.936268 6.364080 5.879442 5.992762 4.608510 5.264666 1.760873 0.000000 11.106527 3.872940 4.084511 2.707744 3.134506 4.084672 3.693717 2.178195 2.837707 5.106921 3.825876 1.092028 3.480099 5.647417 3.127776 7.143876 7.922642 4.086555 3.194068 8.173714 8.669054 4.544467 9.104508 9.556544 9.740897 2.516739 3.557263 5.800443 5.431364 4.785133 3.163435 4.150561 1.770490 1.778735 0.000000 7.553562 3.969182 4.416068 2.849445 2.977523 4.303197 4.009057 2.184331 3.473336 4.561995 5.281338 2.816834 1.088340 3.955498 3.288325 5.248837 5.340313 2.544945 4.024511 5.376821 5.870457 3.512845 5.934551 6.389732 6.405116 4.310709 3.663980 5.418887 5.127481 6.100258 5.356156 5.651013 3.283538 2.566791 3.769315 0.000000 7.192744 2.785097 4.642861 2.748176 4.038697 5.810441 3.235406 2.177675 2.709961 3.594197 4.687480 3.481257 1.090468 2.910353 3.679302 4.239071 4.459974 3.939220 5.248227 4.941740 4.768679 5.116954 5.636776 5.484439 5.866983 3.777007 2.712399 4.204892 4.442585 5.250222 4.921114 5.286620 3.791121 3.756045 4.325692 1.773741 0.000000 8.369822 3.619065 5.529510 3.449653 4.323016 5.597320 4.247473 2.149535 2.776870 5.050854 5.440821 2.726932 1.093552 4.620237 4.366492 5.999895 6.178079 4.194122 5.215534 6.527447 6.412281 5.026094 7.069221 6.962152 7.260825 3.618665 2.466904 5.651164 5.855477 6.107625 5.316923 6.095241 2.599614 2.936509 3.768142 1.761614 1.771327 0.000000 6.602511 2.717908 4.429249 3.243894 4.910582 7.014981 2.831495 3.631020 3.666306 2.162594 4.276525 5.145555 3.252255 1.093663 4.008004 2.160854 2.765404 5.006363 6.244066 3.722729 3.179781 6.360689 4.740330 4.323197 4.969135 4.633325 3.911771 2.506521 3.064222 4.495718 4.961205 4.779491 5.648218 5.541875 5.676489 3.720108 2.292306 4.029454 0.000000 6.517720 3.436119 3.139328 2.663053 3.603873 5.667267 2.835355 3.494365 4.140495 2.160354 4.198094 4.807552 3.240387 1.094242 2.836461 2.153970 2.713460 3.630157 4.956789 3.038641 3.729083 4.990315 4.189454 4.719668 4.889158 4.997210 4.685197 3.067107 2.517597 4.722698 4.917926 4.332388 5.577057 4.937082 5.261349 3.240609 2.667854 4.272428 1.757160 0.000000 6.544648 4.510964 5.283049 5.037757 6.511660 8.638662 4.227494 5.868868 5.782307 2.791861 5.227274 7.349654 5.690587 2.165168 5.427028 1.094745 2.145254 6.670910 7.804997 3.384894 2.673243 8.020002 4.557049 4.051884 4.801144 6.566283 6.143015 2.595181 3.113377 5.094116 6.200219 5.448604 7.967893 7.734807 7.684339 6.011708 4.767968 6.519167 2.493555 3.058160 0.000000 6.535641 4.951406 4.221308 4.663230 5.584329 7.583439 4.191686 5.777082 6.076500 2.743047 5.108153 7.107466 5.696635 2.161077 4.606186 1.095131 2.141617 5.722148 6.806139 2.683550 3.367276 6.994957 4.054406 4.541160 4.793292 6.801188 6.653664 3.086815 2.510535 5.234046 6.115918 4.999174 7.911155 7.311360 7.362279 5.747696 4.977004 6.687923 3.060277 2.513292 1.761263 0.000000 7.110274 5.126520 3.608808 3.310201 2.158735 3.316953 4.553949 3.576310 4.993455 4.699075 5.689952 4.058911 3.080853 4.022161 2.851869 4.963118 4.961391 1.076177 3.238864 4.504553 5.870132 2.240084 5.075765 6.330430 5.961416 5.708495 5.494944 5.745577 4.828244 6.589195 5.984579 5.654574 4.878472 3.505784 4.669428 2.173832 3.377714 3.931888 4.315795 2.958458 5.963738 5.091538 0.000000 11.212577 5.754186 3.124634 3.654334 2.143610 2.142007 4.832095 4.162757 5.277661 5.736446 4.805145 3.534639 5.116779 6.219930 2.778141 7.407354 8.133855 3.243061 1.078886 7.955476 9.226811 3.204081 8.887753 10.053067 9.882131 5.159637 6.180026 6.674854 5.501281 5.879125 4.567115 4.387805 4.501478 3.188734 3.037532 4.804326 5.843383 5.785432 6.716803 5.523737 8.183793 7.212864 4.218077 0.000000 4.875994 6.279814 4.871931 5.372157 5.377216 6.925000 5.574618 6.249027 7.032543 4.498902 6.722437 7.386531 5.726008 3.367773 5.017039 2.727584 2.153733 4.927873 6.562968 1.085372 3.388713 6.006216 2.141665 3.872493 3.377376 7.886363 7.512669 5.181222 4.342143 7.149583 7.564744 6.555015 8.206764 7.234546 7.846161 5.339823 5.145815 6.677665 4.030379 2.898818 3.713506 2.494503 4.099605 7.269686 0.000000 4.877128 5.576540 7.048204 6.295926 7.641248 9.613060 5.775524 6.643090 6.588479 4.665798 7.057371 8.134780 5.916243 3.484577 6.856505 2.739951 2.153531 7.419304 9.008666 3.389237 1.085303 8.721556 3.872920 2.142079 3.377396 7.566000 6.569165 4.551630 5.268256 6.997354 7.864562 7.472306 8.544069 8.427050 8.745452 6.199830 4.845858 6.475593 3.091222 4.093871 2.469157 3.691110 6.490312 9.586086 4.291426 0.000000 8.907595 7.391408 5.298722 5.346550 3.245108 2.156060 6.800071 5.345022 6.883983 7.222553 7.627144 5.008627 5.041877 6.744283 4.626902 7.662297 7.587725 2.200937 3.175437 6.888160 8.479500 1.079239 7.183198 8.734907 8.120622 7.346333 7.361659 8.296640 7.208270 8.658885 7.655432 7.443806 5.701899 4.006496 5.467557 4.032600 5.711635 5.529380 7.034574 5.683165 8.686761 7.654285 2.757011 4.193420 6.356792 9.170909 0.000000 2.872039 8.096582 7.068683 7.263333 6.992267 8.133851 7.648297 7.793354 8.672630 6.691189 8.947335 8.839480 6.861482 5.323783 6.985813 4.684073 3.417736 6.120810 8.113108 2.157682 3.870725 6.948456 1.083080 3.405770 2.153596 9.638491 8.931603 7.320810 6.717357 9.401405 9.703246 8.880884 9.522137 8.516607 9.496280 6.305622 6.286596 7.593861 5.612141 4.816237 5.501326 4.757195 5.160310 8.993704 2.472704 4.955979 6.926088 0.000000 2.873494 7.563024 8.714702 7.971659 8.854796 10.520376 7.795979 8.112882 8.315704 6.804576 9.201896 9.474252 7.020818 5.398347 8.406731 4.691218 3.417436 8.262525 10.196097 3.870314 2.158551 9.398320 3.405933 1.083171 2.153135 9.377461 8.152311 6.888816 7.350937 9.285888 9.938952 9.578914 9.814383 9.551492 10.252652 7.049411 6.042685 7.416013 4.979397 5.618108 4.749629 5.481271 7.209773 10.953883 4.955645 2.472872 9.577532 4.298197 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2961511 0.1069640 0.0922463 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= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78219043094 -1513.78219043 1 1.508077718500e+03 -8.309900908537e+03 2.905106557967e+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. 15170 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= 780000000 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= 5.82D-14 1.00D-09 XBig12= 2.43D+02 6.14D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 4.15D+01 1.35D+00. 147 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 2.98D-01 5.59D-02. 147 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 1.48D-03 4.01D-03. 147 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 3.65D-06 1.70D-04. 130 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 7.12D-09 8.73D-06. 44 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 1.00D-11 3.26D-07. 3 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 1.31D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 912 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.789 -22.076 369.028 -37.593 -3.388 312.274 376.590 -20.528 403.060 -46.954 -8.574 352.999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT176008.200S Sun Dec 5 23:57:57 2021 6.74052351e-01 -2.13952753e+00 1.61188794e+00 3.55788941e+02 -2.20758928e+01 3.69027555e+02 -3.75929695e+01 -3.38812139e+00 3.12273787e+02 -14.8262 0.0017 0.0019 0.0022 4.9852 6.4751 16.0504 20.3639 25.5789 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 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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 5-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/CONF141/ #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 CONF141 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 2382.9988276236 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 -0.0615303025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.229406 0.000000 9.320699 4.150265 0.000000 8.958123 2.283444 2.279640 0.000000 9.095389 4.635472 2.295106 2.372432 0.000000 10.301353 6.680215 4.178581 4.478746 2.217241 0.000000 9.190089 1.426540 2.806373 1.510197 3.775672 5.916320 0.000000 9.146144 2.350834 3.704289 1.508586 2.963757 4.673104 2.481518 0.000000 9.782284 1.425711 4.503935 2.311578 4.348733 6.113380 2.299831 1.539050 0.000000 8.255218 2.391001 3.016978 2.547143 4.400620 6.613085 1.531560 3.652259 3.589681 0.000000 10.626649 2.425783 3.066440 2.504922 4.412401 6.357092 1.530186 3.454432 3.047976 2.532709 0.000000 10.284302 3.659917 4.283822 2.550523 3.000846 4.040187 3.689538 1.528929 2.517118 4.996206 4.229756 0.000000 7.928398 3.071672 4.508958 2.519544 3.460315 5.018891 3.413942 1.532455 2.510580 4.118908 4.702503 2.529614 0.000000 6.748951 3.020768 3.621153 2.991511 4.457218 6.605840 2.583788 3.808948 4.039859 1.527058 3.920831 5.254633 3.676860 0.000000 9.035393 3.553664 1.225434 1.339792 1.448000 3.598229 2.460915 2.581067 3.616014 3.066762 3.079637 3.144504 3.379866 3.446072 0.000000 6.072098 4.404179 4.563160 4.452481 5.638992 7.703079 3.938886 5.341094 5.533818 2.542534 5.069476 6.769894 5.089432 1.538900 4.676306 0.000000 4.563647 5.403921 5.534724 5.324444 6.167911 8.043967 5.104410 5.987890 6.355579 3.880744 6.386061 7.381713 5.358239 2.521796 5.496468 1.509556 0.000000 8.167167 5.315463 3.333455 3.234108 1.385137 2.258411 4.636273 3.515489 5.015257 5.027315 5.547040 3.630638 3.397463 4.650563 2.542133 5.696498 5.879085 0.000000 10.300475 5.649470 3.054242 3.427095 1.369163 1.314121 4.783745 3.851661 5.177605 5.561186 5.089302 3.348368 4.517800 5.780846 2.494785 6.945953 7.503197 2.215055 0.000000 4.027448 6.247411 5.559697 5.673108 5.958860 7.580296 5.770067 6.374661 7.033608 4.655455 7.037906 7.615089 5.669540 3.314606 5.556611 2.527510 1.399983 5.448991 7.222130 0.000000 4.028900 5.861375 6.739512 6.181408 7.211006 9.073973 5.878911 6.593468 6.788163 4.745694 7.218335 8.030158 5.777537 3.380741 6.564520 2.534062 1.399038 6.848741 8.571314 2.401811 0.000000 9.021262 6.504472 4.294517 4.378001 2.189367 1.382461 5.837439 4.496245 6.025317 6.335494 6.587832 4.179005 4.424010 6.016543 3.601868 7.028052 7.144250 1.367692 2.149708 6.580386 8.104375 0.000000 2.734375 7.332512 6.755095 6.754395 6.833183 8.222381 6.981361 7.269037 7.999699 5.957902 8.316678 8.440296 6.339300 4.535174 6.643734 3.816535 2.436150 6.086242 8.055061 1.393496 2.787654 7.076710 0.000000 2.735100 7.003801 7.765056 7.191344 7.959512 9.630023 7.073141 7.464001 7.783124 6.030077 8.472160 8.820682 6.437298 4.584794 7.515716 3.821517 2.435905 7.377760 9.295821 2.787151 1.394509 8.525584 2.425823 0.000000 1.770941 7.648702 7.752603 7.426651 7.774003 9.224713 7.539335 7.755414 8.323134 6.526719 8.943023 8.994937 6.682055 5.039010 7.532005 4.301291 2.792707 7.019928 9.045554 2.396370 2.396915 8.040925 1.390863 1.390289 0.000000 10.850750 2.086223 4.742401 2.790561 4.684078 6.288048 2.706544 2.187572 1.095713 4.161949 2.875309 2.589492 3.437731 4.887547 3.950023 6.361239 7.301432 5.551457 5.274409 7.969918 7.793600 6.432958 8.990431 8.833508 9.368946 0.000000 9.733914 2.047564 5.504512 3.255217 5.154486 6.807954 3.230037 2.196774 1.089184 4.321354 4.049676 3.037493 2.597947 4.531917 4.560879 5.966795 6.628640 5.623823 5.999214 7.371206 6.847803 6.603443 8.216309 7.745850 8.370799 1.781304 0.000000 8.651499 2.539324 3.989638 3.435416 5.452759 7.663130 2.110269 4.361429 3.926770 1.095077 2.763382 5.727631 4.834155 2.162409 4.091282 2.792777 4.203774 6.100546 6.576592 5.203118 4.861514 7.410550 6.493407 6.221033 6.907330 4.424339 4.536363 0.000000 8.575557 3.321427 2.498874 2.925461 4.340082 6.478426 2.143280 4.281454 4.404200 1.090965 2.664956 5.461813 4.853704 2.158412 2.980443 2.762462 4.150935 5.055333 5.397273 4.721106 5.221274 6.297181 6.088926 6.488978 6.836826 4.837139 5.247301 1.757741 0.000000 10.942003 2.685571 3.961789 3.437771 5.459560 7.441706 2.144713 4.283234 3.567960 2.732076 1.092444 5.157884 5.424483 4.205151 4.085495 5.165700 6.568404 6.540622 6.175472 7.381653 7.298745 7.632065 8.688905 8.618659 9.222629 3.381344 4.421239 2.514355 2.915429 0.000000 11.340519 2.678036 3.596068 2.731319 4.503099 6.233084 2.175714 3.303831 2.795778 3.484958 1.091468 3.740441 4.731946 4.745573 3.382306 6.016314 7.257161 5.705061 4.973801 7.874698 8.036704 6.609033 9.099809 9.242462 9.704813 2.257342 3.789914 3.728984 3.700273 1.774949 0.000000 10.802002 3.370834 2.477263 2.806312 4.206153 6.054841 2.171124 4.024020 3.948553 2.807750 1.089355 4.659317 5.256024 4.193024 2.879326 5.189616 6.527431 5.419078 4.759266 7.025193 7.519537 6.385814 8.339976 8.765279 9.109780 3.781301 4.998107 3.195440 2.497148 1.775010 1.772080 0.000000 10.728685 4.013145 5.340160 3.445523 4.056340 4.892152 4.379697 2.139544 2.655172 5.721165 4.903441 1.094058 2.838368 5.935000 4.201297 7.464597 8.019760 4.532760 4.342780 8.331109 8.518439 4.991488 9.084293 9.258464 9.509647 2.642257 2.810940 6.335887 6.308599 5.717466 4.299794 5.477910 0.000000 10.054497 4.503002 4.378823 3.002413 2.576226 3.168608 4.370124 2.188508 3.477144 5.512643 4.999550 1.089699 2.714496 5.579378 3.218382 7.029318 7.486705 2.941670 2.765289 7.522727 8.187753 3.248564 8.241220 8.858650 8.868773 3.665450 3.936268 6.364080 5.879442 5.992762 4.608510 5.264666 1.760873 0.000000 11.106527 3.872940 4.084511 2.707744 3.134506 4.084672 3.693717 2.178195 2.837707 5.106921 3.825876 1.092028 3.480099 5.647417 3.127776 7.143876 7.922642 4.086555 3.194068 8.173714 8.669054 4.544467 9.104508 9.556544 9.740897 2.516739 3.557263 5.800443 5.431364 4.785133 3.163435 4.150561 1.770490 1.778735 0.000000 7.553562 3.969182 4.416068 2.849445 2.977523 4.303197 4.009057 2.184331 3.473336 4.561995 5.281338 2.816834 1.088340 3.955498 3.288325 5.248837 5.340313 2.544945 4.024511 5.376821 5.870457 3.512845 5.934551 6.389732 6.405116 4.310709 3.663980 5.418887 5.127481 6.100258 5.356156 5.651013 3.283538 2.566791 3.769315 0.000000 7.192744 2.785097 4.642861 2.748176 4.038697 5.810441 3.235406 2.177675 2.709961 3.594197 4.687480 3.481257 1.090468 2.910353 3.679302 4.239071 4.459974 3.939220 5.248227 4.941740 4.768679 5.116954 5.636776 5.484439 5.866983 3.777007 2.712399 4.204892 4.442585 5.250222 4.921114 5.286620 3.791121 3.756045 4.325692 1.773741 0.000000 8.369822 3.619065 5.529510 3.449653 4.323016 5.597320 4.247473 2.149535 2.776870 5.050854 5.440821 2.726932 1.093552 4.620237 4.366492 5.999895 6.178079 4.194122 5.215534 6.527447 6.412281 5.026094 7.069221 6.962152 7.260825 3.618665 2.466904 5.651164 5.855477 6.107625 5.316923 6.095241 2.599614 2.936509 3.768142 1.761614 1.771327 0.000000 6.602511 2.717908 4.429249 3.243894 4.910582 7.014981 2.831495 3.631020 3.666306 2.162594 4.276525 5.145555 3.252255 1.093663 4.008004 2.160854 2.765404 5.006363 6.244066 3.722729 3.179781 6.360689 4.740330 4.323197 4.969135 4.633325 3.911771 2.506521 3.064222 4.495718 4.961205 4.779491 5.648218 5.541875 5.676489 3.720108 2.292306 4.029454 0.000000 6.517720 3.436119 3.139328 2.663053 3.603873 5.667267 2.835355 3.494365 4.140495 2.160354 4.198094 4.807552 3.240387 1.094242 2.836461 2.153970 2.713460 3.630157 4.956789 3.038641 3.729083 4.990315 4.189454 4.719668 4.889158 4.997210 4.685197 3.067107 2.517597 4.722698 4.917926 4.332388 5.577057 4.937082 5.261349 3.240609 2.667854 4.272428 1.757160 0.000000 6.544648 4.510964 5.283049 5.037757 6.511660 8.638662 4.227494 5.868868 5.782307 2.791861 5.227274 7.349654 5.690587 2.165168 5.427028 1.094745 2.145254 6.670910 7.804997 3.384894 2.673243 8.020002 4.557049 4.051884 4.801144 6.566283 6.143015 2.595181 3.113377 5.094116 6.200219 5.448604 7.967893 7.734807 7.684339 6.011708 4.767968 6.519167 2.493555 3.058160 0.000000 6.535641 4.951406 4.221308 4.663230 5.584329 7.583439 4.191686 5.777082 6.076500 2.743047 5.108153 7.107466 5.696635 2.161077 4.606186 1.095131 2.141617 5.722148 6.806139 2.683550 3.367276 6.994957 4.054406 4.541160 4.793292 6.801188 6.653664 3.086815 2.510535 5.234046 6.115918 4.999174 7.911155 7.311360 7.362279 5.747696 4.977004 6.687923 3.060277 2.513292 1.761263 0.000000 7.110274 5.126520 3.608808 3.310201 2.158735 3.316953 4.553949 3.576310 4.993455 4.699075 5.689952 4.058911 3.080853 4.022161 2.851869 4.963118 4.961391 1.076177 3.238864 4.504553 5.870132 2.240084 5.075765 6.330430 5.961416 5.708495 5.494944 5.745577 4.828244 6.589195 5.984579 5.654574 4.878472 3.505784 4.669428 2.173832 3.377714 3.931888 4.315795 2.958458 5.963738 5.091538 0.000000 11.212577 5.754186 3.124634 3.654334 2.143610 2.142007 4.832095 4.162757 5.277661 5.736446 4.805145 3.534639 5.116779 6.219930 2.778141 7.407354 8.133855 3.243061 1.078886 7.955476 9.226811 3.204081 8.887753 10.053067 9.882131 5.159637 6.180026 6.674854 5.501281 5.879125 4.567115 4.387805 4.501478 3.188734 3.037532 4.804326 5.843383 5.785432 6.716803 5.523737 8.183793 7.212864 4.218077 0.000000 4.875994 6.279814 4.871931 5.372157 5.377216 6.925000 5.574618 6.249027 7.032543 4.498902 6.722437 7.386531 5.726008 3.367773 5.017039 2.727584 2.153733 4.927873 6.562968 1.085372 3.388713 6.006216 2.141665 3.872493 3.377376 7.886363 7.512669 5.181222 4.342143 7.149583 7.564744 6.555015 8.206764 7.234546 7.846161 5.339823 5.145815 6.677665 4.030379 2.898818 3.713506 2.494503 4.099605 7.269686 0.000000 4.877128 5.576540 7.048204 6.295926 7.641248 9.613060 5.775524 6.643090 6.588479 4.665798 7.057371 8.134780 5.916243 3.484577 6.856505 2.739951 2.153531 7.419304 9.008666 3.389237 1.085303 8.721556 3.872920 2.142079 3.377396 7.566000 6.569165 4.551630 5.268256 6.997354 7.864562 7.472306 8.544069 8.427050 8.745452 6.199830 4.845858 6.475593 3.091222 4.093871 2.469157 3.691110 6.490312 9.586086 4.291426 0.000000 8.907595 7.391408 5.298722 5.346550 3.245108 2.156060 6.800071 5.345022 6.883983 7.222553 7.627144 5.008627 5.041877 6.744283 4.626902 7.662297 7.587725 2.200937 3.175437 6.888160 8.479500 1.079239 7.183198 8.734907 8.120622 7.346333 7.361659 8.296640 7.208270 8.658885 7.655432 7.443806 5.701899 4.006496 5.467557 4.032600 5.711635 5.529380 7.034574 5.683165 8.686761 7.654285 2.757011 4.193420 6.356792 9.170909 0.000000 2.872039 8.096582 7.068683 7.263333 6.992267 8.133851 7.648297 7.793354 8.672630 6.691189 8.947335 8.839480 6.861482 5.323783 6.985813 4.684073 3.417736 6.120810 8.113108 2.157682 3.870725 6.948456 1.083080 3.405770 2.153596 9.638491 8.931603 7.320810 6.717357 9.401405 9.703246 8.880884 9.522137 8.516607 9.496280 6.305622 6.286596 7.593861 5.612141 4.816237 5.501326 4.757195 5.160310 8.993704 2.472704 4.955979 6.926088 0.000000 2.873494 7.563024 8.714702 7.971659 8.854796 10.520376 7.795979 8.112882 8.315704 6.804576 9.201896 9.474252 7.020818 5.398347 8.406731 4.691218 3.417436 8.262525 10.196097 3.870314 2.158551 9.398320 3.405933 1.083171 2.153135 9.377461 8.152311 6.888816 7.350937 9.285888 9.938952 9.578914 9.814383 9.551492 10.252652 7.049411 6.042685 7.416013 4.979397 5.618108 4.749629 5.481271 7.209773 10.953883 4.955645 2.472872 9.577532 4.298197 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2961511 0.1069640 0.0922463 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= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78219043089 -1513.78219043085 0.000000000030 -1513.78219043 2 1.508077718690e+03 -8.309900905255e+03 2.905106554495e+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. PT2573.100S Sun Dec 5 23:59:55 2021 GINC-DEPAZ17 PAULAPLA 05-Dec-2021 0 Wavefunction oxpoconazole CONF141 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7821904 RMSD=2.895e-09 Dipole=1.7887702,1.955772,-0.7780538 Quadrupole=6.6928711,-12.8633933,6.1705222,9.7191479,-7.5193254,4.3351306 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0287228925 1.6834821727 -1.9436937854 0 2.9767874804 1.6894791227 0.0768703778 0 1.6161100059 -1.5349735255 2.307601457 0 2.3372370428 -0.4751489123 0.4225269873 0 1.5900533684 -2.7255344336 0.3456135192 0 1.7305116808 -4.8671282712 -0.2111668244 0 2.584672312 0.8281361169 1.1442745146 0 2.8283624419 -0.3941114104 -1.0015724917 0 3.6639893184 0.8931081365 -0.8855219917 0 1.3295952144 1.4233278634 1.7894136784 0 3.7248940852 0.6860020939 2.1547999583 0 3.7154475905 -1.5646644634 -1.4264349182 0 1.6787202172 -0.1746360662 -1.9908009822 0 0.0836494377 1.4317352207 0.9065462795 0 1.8503742148 -1.5203436406 1.1048571087 0 -1.1304151007 2.0448508823 1.6265120174 0 -2.3741517309 1.9803298544 0.7734490302 0 0.5106910381 -2.9859485587 -0.4824961344 0 2.2765660532 -3.9009902522 0.4926200261 0 -3.1729193866 0.830610977 0.765057148 0 -2.725812038 3.0360047651 -0.0746027228 0 0.6215962419 -4.3072485217 -0.817828408 0 -4.2913229894 0.7294971186 -0.0600373867 0 -3.8405099556 2.9568355145 -0.9087711099 0 -4.609712164 1.7988646055 -0.8904483556 0 4.6852743042 0.6727693455 -0.5553469581 0 3.7015615602 1.4468384672 -1.8226943159 0 1.5974321092 2.4475143366 2.0695893451 0 1.1266841326 0.881512757 2.7143285662 0 3.9311769379 1.6678613162 2.5870429869 0 4.6323826721 0.317421874 1.6732229481 0 3.450379919 -0.0007942496 2.9545791808 0 4.2817862277 -1.2597877799 -2.3114627883 0 3.1351110399 -2.4464271522 -1.6968933711 0 4.4268916525 -1.829193917 -0.6413258275 0 1.0171132714 -1.0374281683 -2.0392719351 0 1.0939952685 0.7064993848 -1.7246871657 0 2.0986502705 -0.0216212043 -2.9888500895 0 0.2773210642 1.9927945667 -0.0120413475 0 -0.1677168825 0.4097083162 0.6071447982 0 -0.9116622046 3.0851018279 1.8882212981 0 -1.3003188976 1.5060463521 2.5646667889 0 -0.2242198424 -2.2354545512 -0.7166350469 0 3.1624386649 -3.9691299102 1.1046511341 0 -2.921211537 -0.001591014 1.4147614805 0 -2.1234175345 3.9387010268 -0.0865579844 0 -0.0334331822 -4.8860558308 -1.450817521 0 -4.9037512382 -0.1637878306 -0.0540793769 0 -4.1045226413 3.7824966549 -1.5582632622 Gaussian 16 5-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/CONF141/ #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 CONF141 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 2382.9988276236 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 -0.0615303025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.229406 0.000000 9.320699 4.150265 0.000000 8.958123 2.283444 2.279640 0.000000 9.095389 4.635472 2.295106 2.372432 0.000000 10.301353 6.680215 4.178581 4.478746 2.217241 0.000000 9.190089 1.426540 2.806373 1.510197 3.775672 5.916320 0.000000 9.146144 2.350834 3.704289 1.508586 2.963757 4.673104 2.481518 0.000000 9.782284 1.425711 4.503935 2.311578 4.348733 6.113380 2.299831 1.539050 0.000000 8.255218 2.391001 3.016978 2.547143 4.400620 6.613085 1.531560 3.652259 3.589681 0.000000 10.626649 2.425783 3.066440 2.504922 4.412401 6.357092 1.530186 3.454432 3.047976 2.532709 0.000000 10.284302 3.659917 4.283822 2.550523 3.000846 4.040187 3.689538 1.528929 2.517118 4.996206 4.229756 0.000000 7.928398 3.071672 4.508958 2.519544 3.460315 5.018891 3.413942 1.532455 2.510580 4.118908 4.702503 2.529614 0.000000 6.748951 3.020768 3.621153 2.991511 4.457218 6.605840 2.583788 3.808948 4.039859 1.527058 3.920831 5.254633 3.676860 0.000000 9.035393 3.553664 1.225434 1.339792 1.448000 3.598229 2.460915 2.581067 3.616014 3.066762 3.079637 3.144504 3.379866 3.446072 0.000000 6.072098 4.404179 4.563160 4.452481 5.638992 7.703079 3.938886 5.341094 5.533818 2.542534 5.069476 6.769894 5.089432 1.538900 4.676306 0.000000 4.563647 5.403921 5.534724 5.324444 6.167911 8.043967 5.104410 5.987890 6.355579 3.880744 6.386061 7.381713 5.358239 2.521796 5.496468 1.509556 0.000000 8.167167 5.315463 3.333455 3.234108 1.385137 2.258411 4.636273 3.515489 5.015257 5.027315 5.547040 3.630638 3.397463 4.650563 2.542133 5.696498 5.879085 0.000000 10.300475 5.649470 3.054242 3.427095 1.369163 1.314121 4.783745 3.851661 5.177605 5.561186 5.089302 3.348368 4.517800 5.780846 2.494785 6.945953 7.503197 2.215055 0.000000 4.027448 6.247411 5.559697 5.673108 5.958860 7.580296 5.770067 6.374661 7.033608 4.655455 7.037906 7.615089 5.669540 3.314606 5.556611 2.527510 1.399983 5.448991 7.222130 0.000000 4.028900 5.861375 6.739512 6.181408 7.211006 9.073973 5.878911 6.593468 6.788163 4.745694 7.218335 8.030158 5.777537 3.380741 6.564520 2.534062 1.399038 6.848741 8.571314 2.401811 0.000000 9.021262 6.504472 4.294517 4.378001 2.189367 1.382461 5.837439 4.496245 6.025317 6.335494 6.587832 4.179005 4.424010 6.016543 3.601868 7.028052 7.144250 1.367692 2.149708 6.580386 8.104375 0.000000 2.734375 7.332512 6.755095 6.754395 6.833183 8.222381 6.981361 7.269037 7.999699 5.957902 8.316678 8.440296 6.339300 4.535174 6.643734 3.816535 2.436150 6.086242 8.055061 1.393496 2.787654 7.076710 0.000000 2.735100 7.003801 7.765056 7.191344 7.959512 9.630023 7.073141 7.464001 7.783124 6.030077 8.472160 8.820682 6.437298 4.584794 7.515716 3.821517 2.435905 7.377760 9.295821 2.787151 1.394509 8.525584 2.425823 0.000000 1.770941 7.648702 7.752603 7.426651 7.774003 9.224713 7.539335 7.755414 8.323134 6.526719 8.943023 8.994937 6.682055 5.039010 7.532005 4.301291 2.792707 7.019928 9.045554 2.396370 2.396915 8.040925 1.390863 1.390289 0.000000 10.850750 2.086223 4.742401 2.790561 4.684078 6.288048 2.706544 2.187572 1.095713 4.161949 2.875309 2.589492 3.437731 4.887547 3.950023 6.361239 7.301432 5.551457 5.274409 7.969918 7.793600 6.432958 8.990431 8.833508 9.368946 0.000000 9.733914 2.047564 5.504512 3.255217 5.154486 6.807954 3.230037 2.196774 1.089184 4.321354 4.049676 3.037493 2.597947 4.531917 4.560879 5.966795 6.628640 5.623823 5.999214 7.371206 6.847803 6.603443 8.216309 7.745850 8.370799 1.781304 0.000000 8.651499 2.539324 3.989638 3.435416 5.452759 7.663130 2.110269 4.361429 3.926770 1.095077 2.763382 5.727631 4.834155 2.162409 4.091282 2.792777 4.203774 6.100546 6.576592 5.203118 4.861514 7.410550 6.493407 6.221033 6.907330 4.424339 4.536363 0.000000 8.575557 3.321427 2.498874 2.925461 4.340082 6.478426 2.143280 4.281454 4.404200 1.090965 2.664956 5.461813 4.853704 2.158412 2.980443 2.762462 4.150935 5.055333 5.397273 4.721106 5.221274 6.297181 6.088926 6.488978 6.836826 4.837139 5.247301 1.757741 0.000000 10.942003 2.685571 3.961789 3.437771 5.459560 7.441706 2.144713 4.283234 3.567960 2.732076 1.092444 5.157884 5.424483 4.205151 4.085495 5.165700 6.568404 6.540622 6.175472 7.381653 7.298745 7.632065 8.688905 8.618659 9.222629 3.381344 4.421239 2.514355 2.915429 0.000000 11.340519 2.678036 3.596068 2.731319 4.503099 6.233084 2.175714 3.303831 2.795778 3.484958 1.091468 3.740441 4.731946 4.745573 3.382306 6.016314 7.257161 5.705061 4.973801 7.874698 8.036704 6.609033 9.099809 9.242462 9.704813 2.257342 3.789914 3.728984 3.700273 1.774949 0.000000 10.802002 3.370834 2.477263 2.806312 4.206153 6.054841 2.171124 4.024020 3.948553 2.807750 1.089355 4.659317 5.256024 4.193024 2.879326 5.189616 6.527431 5.419078 4.759266 7.025193 7.519537 6.385814 8.339976 8.765279 9.109780 3.781301 4.998107 3.195440 2.497148 1.775010 1.772080 0.000000 10.728685 4.013145 5.340160 3.445523 4.056340 4.892152 4.379697 2.139544 2.655172 5.721165 4.903441 1.094058 2.838368 5.935000 4.201297 7.464597 8.019760 4.532760 4.342780 8.331109 8.518439 4.991488 9.084293 9.258464 9.509647 2.642257 2.810940 6.335887 6.308599 5.717466 4.299794 5.477910 0.000000 10.054497 4.503002 4.378823 3.002413 2.576226 3.168608 4.370124 2.188508 3.477144 5.512643 4.999550 1.089699 2.714496 5.579378 3.218382 7.029318 7.486705 2.941670 2.765289 7.522727 8.187753 3.248564 8.241220 8.858650 8.868773 3.665450 3.936268 6.364080 5.879442 5.992762 4.608510 5.264666 1.760873 0.000000 11.106527 3.872940 4.084511 2.707744 3.134506 4.084672 3.693717 2.178195 2.837707 5.106921 3.825876 1.092028 3.480099 5.647417 3.127776 7.143876 7.922642 4.086555 3.194068 8.173714 8.669054 4.544467 9.104508 9.556544 9.740897 2.516739 3.557263 5.800443 5.431364 4.785133 3.163435 4.150561 1.770490 1.778735 0.000000 7.553562 3.969182 4.416068 2.849445 2.977523 4.303197 4.009057 2.184331 3.473336 4.561995 5.281338 2.816834 1.088340 3.955498 3.288325 5.248837 5.340313 2.544945 4.024511 5.376821 5.870457 3.512845 5.934551 6.389732 6.405116 4.310709 3.663980 5.418887 5.127481 6.100258 5.356156 5.651013 3.283538 2.566791 3.769315 0.000000 7.192744 2.785097 4.642861 2.748176 4.038697 5.810441 3.235406 2.177675 2.709961 3.594197 4.687480 3.481257 1.090468 2.910353 3.679302 4.239071 4.459974 3.939220 5.248227 4.941740 4.768679 5.116954 5.636776 5.484439 5.866983 3.777007 2.712399 4.204892 4.442585 5.250222 4.921114 5.286620 3.791121 3.756045 4.325692 1.773741 0.000000 8.369822 3.619065 5.529510 3.449653 4.323016 5.597320 4.247473 2.149535 2.776870 5.050854 5.440821 2.726932 1.093552 4.620237 4.366492 5.999895 6.178079 4.194122 5.215534 6.527447 6.412281 5.026094 7.069221 6.962152 7.260825 3.618665 2.466904 5.651164 5.855477 6.107625 5.316923 6.095241 2.599614 2.936509 3.768142 1.761614 1.771327 0.000000 6.602511 2.717908 4.429249 3.243894 4.910582 7.014981 2.831495 3.631020 3.666306 2.162594 4.276525 5.145555 3.252255 1.093663 4.008004 2.160854 2.765404 5.006363 6.244066 3.722729 3.179781 6.360689 4.740330 4.323197 4.969135 4.633325 3.911771 2.506521 3.064222 4.495718 4.961205 4.779491 5.648218 5.541875 5.676489 3.720108 2.292306 4.029454 0.000000 6.517720 3.436119 3.139328 2.663053 3.603873 5.667267 2.835355 3.494365 4.140495 2.160354 4.198094 4.807552 3.240387 1.094242 2.836461 2.153970 2.713460 3.630157 4.956789 3.038641 3.729083 4.990315 4.189454 4.719668 4.889158 4.997210 4.685197 3.067107 2.517597 4.722698 4.917926 4.332388 5.577057 4.937082 5.261349 3.240609 2.667854 4.272428 1.757160 0.000000 6.544648 4.510964 5.283049 5.037757 6.511660 8.638662 4.227494 5.868868 5.782307 2.791861 5.227274 7.349654 5.690587 2.165168 5.427028 1.094745 2.145254 6.670910 7.804997 3.384894 2.673243 8.020002 4.557049 4.051884 4.801144 6.566283 6.143015 2.595181 3.113377 5.094116 6.200219 5.448604 7.967893 7.734807 7.684339 6.011708 4.767968 6.519167 2.493555 3.058160 0.000000 6.535641 4.951406 4.221308 4.663230 5.584329 7.583439 4.191686 5.777082 6.076500 2.743047 5.108153 7.107466 5.696635 2.161077 4.606186 1.095131 2.141617 5.722148 6.806139 2.683550 3.367276 6.994957 4.054406 4.541160 4.793292 6.801188 6.653664 3.086815 2.510535 5.234046 6.115918 4.999174 7.911155 7.311360 7.362279 5.747696 4.977004 6.687923 3.060277 2.513292 1.761263 0.000000 7.110274 5.126520 3.608808 3.310201 2.158735 3.316953 4.553949 3.576310 4.993455 4.699075 5.689952 4.058911 3.080853 4.022161 2.851869 4.963118 4.961391 1.076177 3.238864 4.504553 5.870132 2.240084 5.075765 6.330430 5.961416 5.708495 5.494944 5.745577 4.828244 6.589195 5.984579 5.654574 4.878472 3.505784 4.669428 2.173832 3.377714 3.931888 4.315795 2.958458 5.963738 5.091538 0.000000 11.212577 5.754186 3.124634 3.654334 2.143610 2.142007 4.832095 4.162757 5.277661 5.736446 4.805145 3.534639 5.116779 6.219930 2.778141 7.407354 8.133855 3.243061 1.078886 7.955476 9.226811 3.204081 8.887753 10.053067 9.882131 5.159637 6.180026 6.674854 5.501281 5.879125 4.567115 4.387805 4.501478 3.188734 3.037532 4.804326 5.843383 5.785432 6.716803 5.523737 8.183793 7.212864 4.218077 0.000000 4.875994 6.279814 4.871931 5.372157 5.377216 6.925000 5.574618 6.249027 7.032543 4.498902 6.722437 7.386531 5.726008 3.367773 5.017039 2.727584 2.153733 4.927873 6.562968 1.085372 3.388713 6.006216 2.141665 3.872493 3.377376 7.886363 7.512669 5.181222 4.342143 7.149583 7.564744 6.555015 8.206764 7.234546 7.846161 5.339823 5.145815 6.677665 4.030379 2.898818 3.713506 2.494503 4.099605 7.269686 0.000000 4.877128 5.576540 7.048204 6.295926 7.641248 9.613060 5.775524 6.643090 6.588479 4.665798 7.057371 8.134780 5.916243 3.484577 6.856505 2.739951 2.153531 7.419304 9.008666 3.389237 1.085303 8.721556 3.872920 2.142079 3.377396 7.566000 6.569165 4.551630 5.268256 6.997354 7.864562 7.472306 8.544069 8.427050 8.745452 6.199830 4.845858 6.475593 3.091222 4.093871 2.469157 3.691110 6.490312 9.586086 4.291426 0.000000 8.907595 7.391408 5.298722 5.346550 3.245108 2.156060 6.800071 5.345022 6.883983 7.222553 7.627144 5.008627 5.041877 6.744283 4.626902 7.662297 7.587725 2.200937 3.175437 6.888160 8.479500 1.079239 7.183198 8.734907 8.120622 7.346333 7.361659 8.296640 7.208270 8.658885 7.655432 7.443806 5.701899 4.006496 5.467557 4.032600 5.711635 5.529380 7.034574 5.683165 8.686761 7.654285 2.757011 4.193420 6.356792 9.170909 0.000000 2.872039 8.096582 7.068683 7.263333 6.992267 8.133851 7.648297 7.793354 8.672630 6.691189 8.947335 8.839480 6.861482 5.323783 6.985813 4.684073 3.417736 6.120810 8.113108 2.157682 3.870725 6.948456 1.083080 3.405770 2.153596 9.638491 8.931603 7.320810 6.717357 9.401405 9.703246 8.880884 9.522137 8.516607 9.496280 6.305622 6.286596 7.593861 5.612141 4.816237 5.501326 4.757195 5.160310 8.993704 2.472704 4.955979 6.926088 0.000000 2.873494 7.563024 8.714702 7.971659 8.854796 10.520376 7.795979 8.112882 8.315704 6.804576 9.201896 9.474252 7.020818 5.398347 8.406731 4.691218 3.417436 8.262525 10.196097 3.870314 2.158551 9.398320 3.405933 1.083171 2.153135 9.377461 8.152311 6.888816 7.350937 9.285888 9.938952 9.578914 9.814383 9.551492 10.252652 7.049411 6.042685 7.416013 4.979397 5.618108 4.749629 5.481271 7.209773 10.953883 4.955645 2.472872 9.577532 4.298197 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2961511 0.1069640 0.0922463 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= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78219043089 -1513.78219043 1 1.508077719229e+03 -8.309900911292e+03 2.905106559993e+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 5.0920 243.49 0.0098 0.000 94 98 0.34826 95 97 0.60089 -1513.59506453 2 Singlet-A 5.3144 233.30 0.0195 0.000 91 99 0.11922 96 99 0.65879 96 101 0.15749 3 Singlet-A 5.5709 222.56 0.0011 0.000 96 97 0.70440 4 Singlet-A 5.5997 221.41 0.2146 0.000 94 97 -0.26064 95 98 0.63819 5 Singlet-A 5.6501 219.44 0.0005 0.000 96 98 0.69545 6 Singlet-A 5.7762 214.65 0.0017 0.000 95 99 0.65678 95 100 0.17807 95 102 0.14128 7 Singlet-A 5.8048 213.59 0.0005 0.000 95 99 -0.23991 95 100 0.49287 95 102 0.38272 95 103 0.14664 8 Singlet-A 5.8497 211.95 0.0087 0.000 89 99 0.23563 91 99 0.55303 91 101 0.14675 92 99 0.18828 93 99 -0.12014 96 99 -0.15781 9 Singlet-A 6.0355 205.43 0.0501 0.000 96 100 0.59359 96 101 -0.11232 96 102 -0.15912 96 103 -0.14184 96 104 0.18109 96 105 -0.12203 10 Singlet-A 6.0485 204.98 0.0067 0.000 95 100 -0.35097 95 101 -0.16145 95 102 0.52261 95 103 -0.22988 95 104 0.10342 PT70035.600S Mon Dec 6 00:49:42 2021 GINC-DEPAZ17 PAULAPLA 06-Dec-2021 0 Electronic spectrum oxpoconazole CONF141 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7821904 RMSD=5.352e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0287228925 1.6834821727 -1.9436937854 0 2.9767874804 1.6894791227 0.0768703778 0 1.6161100059 -1.5349735255 2.307601457 0 2.3372370428 -0.4751489123 0.4225269873 0 1.5900533684 -2.7255344336 0.3456135192 0 1.7305116808 -4.8671282712 -0.2111668244 0 2.584672312 0.8281361169 1.1442745146 0 2.8283624419 -0.3941114104 -1.0015724917 0 3.6639893184 0.8931081365 -0.8855219917 0 1.3295952144 1.4233278634 1.7894136784 0 3.7248940852 0.6860020939 2.1547999583 0 3.7154475905 -1.5646644634 -1.4264349182 0 1.6787202172 -0.1746360662 -1.9908009822 0 0.0836494377 1.4317352207 0.9065462795 0 1.8503742148 -1.5203436406 1.1048571087 0 -1.1304151007 2.0448508823 1.6265120174 0 -2.3741517309 1.9803298544 0.7734490302 0 0.5106910381 -2.9859485587 -0.4824961344 0 2.2765660532 -3.9009902522 0.4926200261 0 -3.1729193866 0.830610977 0.765057148 0 -2.725812038 3.0360047651 -0.0746027228 0 0.6215962419 -4.3072485217 -0.817828408 0 -4.2913229894 0.7294971186 -0.0600373867 0 -3.8405099556 2.9568355145 -0.9087711099 0 -4.609712164 1.7988646055 -0.8904483556 0 4.6852743042 0.6727693455 -0.5553469581 0 3.7015615602 1.4468384672 -1.8226943159 0 1.5974321092 2.4475143366 2.0695893451 0 1.1266841326 0.881512757 2.7143285662 0 3.9311769379 1.6678613162 2.5870429869 0 4.6323826721 0.317421874 1.6732229481 0 3.450379919 -0.0007942496 2.9545791808 0 4.2817862277 -1.2597877799 -2.3114627883 0 3.1351110399 -2.4464271522 -1.6968933711 0 4.4268916525 -1.829193917 -0.6413258275 0 1.0171132714 -1.0374281683 -2.0392719351 0 1.0939952685 0.7064993848 -1.7246871657 0 2.0986502705 -0.0216212043 -2.9888500895 0 0.2773210642 1.9927945667 -0.0120413475 0 -0.1677168825 0.4097083162 0.6071447982 0 -0.9116622046 3.0851018279 1.8882212981 0 -1.3003188976 1.5060463521 2.5646667889 0 -0.2242198424 -2.2354545512 -0.7166350469 0 3.1624386649 -3.9691299102 1.1046511341 0 -2.921211537 -0.001591014 1.4147614805 0 -2.1234175345 3.9387010268 -0.0865579844 0 -0.0334331822 -4.8860558308 -1.450817521 0 -4.9037512382 -0.1637878306 -0.0540793769 0 -4.1045226413 3.7824966549 -1.5582632622 Gaussian 16 6-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/CONF141/ #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 CONF141 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 2382.9988276236 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 -0.0615303025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.229406 0.000000 9.320699 4.150265 0.000000 8.958123 2.283444 2.279640 0.000000 9.095389 4.635472 2.295106 2.372432 0.000000 10.301353 6.680215 4.178581 4.478746 2.217241 0.000000 9.190089 1.426540 2.806373 1.510197 3.775672 5.916320 0.000000 9.146144 2.350834 3.704289 1.508586 2.963757 4.673104 2.481518 0.000000 9.782284 1.425711 4.503935 2.311578 4.348733 6.113380 2.299831 1.539050 0.000000 8.255218 2.391001 3.016978 2.547143 4.400620 6.613085 1.531560 3.652259 3.589681 0.000000 10.626649 2.425783 3.066440 2.504922 4.412401 6.357092 1.530186 3.454432 3.047976 2.532709 0.000000 10.284302 3.659917 4.283822 2.550523 3.000846 4.040187 3.689538 1.528929 2.517118 4.996206 4.229756 0.000000 7.928398 3.071672 4.508958 2.519544 3.460315 5.018891 3.413942 1.532455 2.510580 4.118908 4.702503 2.529614 0.000000 6.748951 3.020768 3.621153 2.991511 4.457218 6.605840 2.583788 3.808948 4.039859 1.527058 3.920831 5.254633 3.676860 0.000000 9.035393 3.553664 1.225434 1.339792 1.448000 3.598229 2.460915 2.581067 3.616014 3.066762 3.079637 3.144504 3.379866 3.446072 0.000000 6.072098 4.404179 4.563160 4.452481 5.638992 7.703079 3.938886 5.341094 5.533818 2.542534 5.069476 6.769894 5.089432 1.538900 4.676306 0.000000 4.563647 5.403921 5.534724 5.324444 6.167911 8.043967 5.104410 5.987890 6.355579 3.880744 6.386061 7.381713 5.358239 2.521796 5.496468 1.509556 0.000000 8.167167 5.315463 3.333455 3.234108 1.385137 2.258411 4.636273 3.515489 5.015257 5.027315 5.547040 3.630638 3.397463 4.650563 2.542133 5.696498 5.879085 0.000000 10.300475 5.649470 3.054242 3.427095 1.369163 1.314121 4.783745 3.851661 5.177605 5.561186 5.089302 3.348368 4.517800 5.780846 2.494785 6.945953 7.503197 2.215055 0.000000 4.027448 6.247411 5.559697 5.673108 5.958860 7.580296 5.770067 6.374661 7.033608 4.655455 7.037906 7.615089 5.669540 3.314606 5.556611 2.527510 1.399983 5.448991 7.222130 0.000000 4.028900 5.861375 6.739512 6.181408 7.211006 9.073973 5.878911 6.593468 6.788163 4.745694 7.218335 8.030158 5.777537 3.380741 6.564520 2.534062 1.399038 6.848741 8.571314 2.401811 0.000000 9.021262 6.504472 4.294517 4.378001 2.189367 1.382461 5.837439 4.496245 6.025317 6.335494 6.587832 4.179005 4.424010 6.016543 3.601868 7.028052 7.144250 1.367692 2.149708 6.580386 8.104375 0.000000 2.734375 7.332512 6.755095 6.754395 6.833183 8.222381 6.981361 7.269037 7.999699 5.957902 8.316678 8.440296 6.339300 4.535174 6.643734 3.816535 2.436150 6.086242 8.055061 1.393496 2.787654 7.076710 0.000000 2.735100 7.003801 7.765056 7.191344 7.959512 9.630023 7.073141 7.464001 7.783124 6.030077 8.472160 8.820682 6.437298 4.584794 7.515716 3.821517 2.435905 7.377760 9.295821 2.787151 1.394509 8.525584 2.425823 0.000000 1.770941 7.648702 7.752603 7.426651 7.774003 9.224713 7.539335 7.755414 8.323134 6.526719 8.943023 8.994937 6.682055 5.039010 7.532005 4.301291 2.792707 7.019928 9.045554 2.396370 2.396915 8.040925 1.390863 1.390289 0.000000 10.850750 2.086223 4.742401 2.790561 4.684078 6.288048 2.706544 2.187572 1.095713 4.161949 2.875309 2.589492 3.437731 4.887547 3.950023 6.361239 7.301432 5.551457 5.274409 7.969918 7.793600 6.432958 8.990431 8.833508 9.368946 0.000000 9.733914 2.047564 5.504512 3.255217 5.154486 6.807954 3.230037 2.196774 1.089184 4.321354 4.049676 3.037493 2.597947 4.531917 4.560879 5.966795 6.628640 5.623823 5.999214 7.371206 6.847803 6.603443 8.216309 7.745850 8.370799 1.781304 0.000000 8.651499 2.539324 3.989638 3.435416 5.452759 7.663130 2.110269 4.361429 3.926770 1.095077 2.763382 5.727631 4.834155 2.162409 4.091282 2.792777 4.203774 6.100546 6.576592 5.203118 4.861514 7.410550 6.493407 6.221033 6.907330 4.424339 4.536363 0.000000 8.575557 3.321427 2.498874 2.925461 4.340082 6.478426 2.143280 4.281454 4.404200 1.090965 2.664956 5.461813 4.853704 2.158412 2.980443 2.762462 4.150935 5.055333 5.397273 4.721106 5.221274 6.297181 6.088926 6.488978 6.836826 4.837139 5.247301 1.757741 0.000000 10.942003 2.685571 3.961789 3.437771 5.459560 7.441706 2.144713 4.283234 3.567960 2.732076 1.092444 5.157884 5.424483 4.205151 4.085495 5.165700 6.568404 6.540622 6.175472 7.381653 7.298745 7.632065 8.688905 8.618659 9.222629 3.381344 4.421239 2.514355 2.915429 0.000000 11.340519 2.678036 3.596068 2.731319 4.503099 6.233084 2.175714 3.303831 2.795778 3.484958 1.091468 3.740441 4.731946 4.745573 3.382306 6.016314 7.257161 5.705061 4.973801 7.874698 8.036704 6.609033 9.099809 9.242462 9.704813 2.257342 3.789914 3.728984 3.700273 1.774949 0.000000 10.802002 3.370834 2.477263 2.806312 4.206153 6.054841 2.171124 4.024020 3.948553 2.807750 1.089355 4.659317 5.256024 4.193024 2.879326 5.189616 6.527431 5.419078 4.759266 7.025193 7.519537 6.385814 8.339976 8.765279 9.109780 3.781301 4.998107 3.195440 2.497148 1.775010 1.772080 0.000000 10.728685 4.013145 5.340160 3.445523 4.056340 4.892152 4.379697 2.139544 2.655172 5.721165 4.903441 1.094058 2.838368 5.935000 4.201297 7.464597 8.019760 4.532760 4.342780 8.331109 8.518439 4.991488 9.084293 9.258464 9.509647 2.642257 2.810940 6.335887 6.308599 5.717466 4.299794 5.477910 0.000000 10.054497 4.503002 4.378823 3.002413 2.576226 3.168608 4.370124 2.188508 3.477144 5.512643 4.999550 1.089699 2.714496 5.579378 3.218382 7.029318 7.486705 2.941670 2.765289 7.522727 8.187753 3.248564 8.241220 8.858650 8.868773 3.665450 3.936268 6.364080 5.879442 5.992762 4.608510 5.264666 1.760873 0.000000 11.106527 3.872940 4.084511 2.707744 3.134506 4.084672 3.693717 2.178195 2.837707 5.106921 3.825876 1.092028 3.480099 5.647417 3.127776 7.143876 7.922642 4.086555 3.194068 8.173714 8.669054 4.544467 9.104508 9.556544 9.740897 2.516739 3.557263 5.800443 5.431364 4.785133 3.163435 4.150561 1.770490 1.778735 0.000000 7.553562 3.969182 4.416068 2.849445 2.977523 4.303197 4.009057 2.184331 3.473336 4.561995 5.281338 2.816834 1.088340 3.955498 3.288325 5.248837 5.340313 2.544945 4.024511 5.376821 5.870457 3.512845 5.934551 6.389732 6.405116 4.310709 3.663980 5.418887 5.127481 6.100258 5.356156 5.651013 3.283538 2.566791 3.769315 0.000000 7.192744 2.785097 4.642861 2.748176 4.038697 5.810441 3.235406 2.177675 2.709961 3.594197 4.687480 3.481257 1.090468 2.910353 3.679302 4.239071 4.459974 3.939220 5.248227 4.941740 4.768679 5.116954 5.636776 5.484439 5.866983 3.777007 2.712399 4.204892 4.442585 5.250222 4.921114 5.286620 3.791121 3.756045 4.325692 1.773741 0.000000 8.369822 3.619065 5.529510 3.449653 4.323016 5.597320 4.247473 2.149535 2.776870 5.050854 5.440821 2.726932 1.093552 4.620237 4.366492 5.999895 6.178079 4.194122 5.215534 6.527447 6.412281 5.026094 7.069221 6.962152 7.260825 3.618665 2.466904 5.651164 5.855477 6.107625 5.316923 6.095241 2.599614 2.936509 3.768142 1.761614 1.771327 0.000000 6.602511 2.717908 4.429249 3.243894 4.910582 7.014981 2.831495 3.631020 3.666306 2.162594 4.276525 5.145555 3.252255 1.093663 4.008004 2.160854 2.765404 5.006363 6.244066 3.722729 3.179781 6.360689 4.740330 4.323197 4.969135 4.633325 3.911771 2.506521 3.064222 4.495718 4.961205 4.779491 5.648218 5.541875 5.676489 3.720108 2.292306 4.029454 0.000000 6.517720 3.436119 3.139328 2.663053 3.603873 5.667267 2.835355 3.494365 4.140495 2.160354 4.198094 4.807552 3.240387 1.094242 2.836461 2.153970 2.713460 3.630157 4.956789 3.038641 3.729083 4.990315 4.189454 4.719668 4.889158 4.997210 4.685197 3.067107 2.517597 4.722698 4.917926 4.332388 5.577057 4.937082 5.261349 3.240609 2.667854 4.272428 1.757160 0.000000 6.544648 4.510964 5.283049 5.037757 6.511660 8.638662 4.227494 5.868868 5.782307 2.791861 5.227274 7.349654 5.690587 2.165168 5.427028 1.094745 2.145254 6.670910 7.804997 3.384894 2.673243 8.020002 4.557049 4.051884 4.801144 6.566283 6.143015 2.595181 3.113377 5.094116 6.200219 5.448604 7.967893 7.734807 7.684339 6.011708 4.767968 6.519167 2.493555 3.058160 0.000000 6.535641 4.951406 4.221308 4.663230 5.584329 7.583439 4.191686 5.777082 6.076500 2.743047 5.108153 7.107466 5.696635 2.161077 4.606186 1.095131 2.141617 5.722148 6.806139 2.683550 3.367276 6.994957 4.054406 4.541160 4.793292 6.801188 6.653664 3.086815 2.510535 5.234046 6.115918 4.999174 7.911155 7.311360 7.362279 5.747696 4.977004 6.687923 3.060277 2.513292 1.761263 0.000000 7.110274 5.126520 3.608808 3.310201 2.158735 3.316953 4.553949 3.576310 4.993455 4.699075 5.689952 4.058911 3.080853 4.022161 2.851869 4.963118 4.961391 1.076177 3.238864 4.504553 5.870132 2.240084 5.075765 6.330430 5.961416 5.708495 5.494944 5.745577 4.828244 6.589195 5.984579 5.654574 4.878472 3.505784 4.669428 2.173832 3.377714 3.931888 4.315795 2.958458 5.963738 5.091538 0.000000 11.212577 5.754186 3.124634 3.654334 2.143610 2.142007 4.832095 4.162757 5.277661 5.736446 4.805145 3.534639 5.116779 6.219930 2.778141 7.407354 8.133855 3.243061 1.078886 7.955476 9.226811 3.204081 8.887753 10.053067 9.882131 5.159637 6.180026 6.674854 5.501281 5.879125 4.567115 4.387805 4.501478 3.188734 3.037532 4.804326 5.843383 5.785432 6.716803 5.523737 8.183793 7.212864 4.218077 0.000000 4.875994 6.279814 4.871931 5.372157 5.377216 6.925000 5.574618 6.249027 7.032543 4.498902 6.722437 7.386531 5.726008 3.367773 5.017039 2.727584 2.153733 4.927873 6.562968 1.085372 3.388713 6.006216 2.141665 3.872493 3.377376 7.886363 7.512669 5.181222 4.342143 7.149583 7.564744 6.555015 8.206764 7.234546 7.846161 5.339823 5.145815 6.677665 4.030379 2.898818 3.713506 2.494503 4.099605 7.269686 0.000000 4.877128 5.576540 7.048204 6.295926 7.641248 9.613060 5.775524 6.643090 6.588479 4.665798 7.057371 8.134780 5.916243 3.484577 6.856505 2.739951 2.153531 7.419304 9.008666 3.389237 1.085303 8.721556 3.872920 2.142079 3.377396 7.566000 6.569165 4.551630 5.268256 6.997354 7.864562 7.472306 8.544069 8.427050 8.745452 6.199830 4.845858 6.475593 3.091222 4.093871 2.469157 3.691110 6.490312 9.586086 4.291426 0.000000 8.907595 7.391408 5.298722 5.346550 3.245108 2.156060 6.800071 5.345022 6.883983 7.222553 7.627144 5.008627 5.041877 6.744283 4.626902 7.662297 7.587725 2.200937 3.175437 6.888160 8.479500 1.079239 7.183198 8.734907 8.120622 7.346333 7.361659 8.296640 7.208270 8.658885 7.655432 7.443806 5.701899 4.006496 5.467557 4.032600 5.711635 5.529380 7.034574 5.683165 8.686761 7.654285 2.757011 4.193420 6.356792 9.170909 0.000000 2.872039 8.096582 7.068683 7.263333 6.992267 8.133851 7.648297 7.793354 8.672630 6.691189 8.947335 8.839480 6.861482 5.323783 6.985813 4.684073 3.417736 6.120810 8.113108 2.157682 3.870725 6.948456 1.083080 3.405770 2.153596 9.638491 8.931603 7.320810 6.717357 9.401405 9.703246 8.880884 9.522137 8.516607 9.496280 6.305622 6.286596 7.593861 5.612141 4.816237 5.501326 4.757195 5.160310 8.993704 2.472704 4.955979 6.926088 0.000000 2.873494 7.563024 8.714702 7.971659 8.854796 10.520376 7.795979 8.112882 8.315704 6.804576 9.201896 9.474252 7.020818 5.398347 8.406731 4.691218 3.417436 8.262525 10.196097 3.870314 2.158551 9.398320 3.405933 1.083171 2.153135 9.377461 8.152311 6.888816 7.350937 9.285888 9.938952 9.578914 9.814383 9.551492 10.252652 7.049411 6.042685 7.416013 4.979397 5.618108 4.749629 5.481271 7.209773 10.953883 4.955645 2.472872 9.577532 4.298197 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2961511 0.1069640 0.0922463 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= 1.14D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.50D-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= 1322 1322 1322 1322 1322 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78857745983 -1513.85667111297 -0.068093653138 -1513.85660614152 0.000064971451 -1513.85698645464 -0.000380313119 -1513.85703675715 -0.000050302518 -1513.85704170589 -0.000004948739 -1513.85704234870 -0.000000642804 -1513.85704239322 -0.000000044518 -1513.85704239978 -0.000000006565 -1513.85704239982 -0.000000000040 -1513.85704239972 0.000000000105 -1513.85704239994 -0.000000000230 -1513.85704240 12 1.507764533167e+03 -8.310008765377e+03 2.905452748170e+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. PT59389.500S Mon Dec 6 01:33:39 2021 GINC-DEPAZ17 PAULAPLA 06-Dec-2021 0 Single Point oxpoconazole CONF141 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8570424 RMSD=3.071e-09 Dipole=1.7835728,1.9575184,-0.7545991 Quadrupole=6.4082468,-12.4351985,6.0269517,9.6563757,-7.6284672,4.3185758 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0287228925 1.6834821727 -1.9436937854 0 2.9767874804 1.6894791227 0.0768703778 0 1.6161100059 -1.5349735255 2.307601457 0 2.3372370428 -0.4751489123 0.4225269873 0 1.5900533684 -2.7255344336 0.3456135192 0 1.7305116808 -4.8671282712 -0.2111668244 0 2.584672312 0.8281361169 1.1442745146 0 2.8283624419 -0.3941114104 -1.0015724917 0 3.6639893184 0.8931081365 -0.8855219917 0 1.3295952144 1.4233278634 1.7894136784 0 3.7248940852 0.6860020939 2.1547999583 0 3.7154475905 -1.5646644634 -1.4264349182 0 1.6787202172 -0.1746360662 -1.9908009822 0 0.0836494377 1.4317352207 0.9065462795 0 1.8503742148 -1.5203436406 1.1048571087 0 -1.1304151007 2.0448508823 1.6265120174 0 -2.3741517309 1.9803298544 0.7734490302 0 0.5106910381 -2.9859485587 -0.4824961344 0 2.2765660532 -3.9009902522 0.4926200261 0 -3.1729193866 0.830610977 0.765057148 0 -2.725812038 3.0360047651 -0.0746027228 0 0.6215962419 -4.3072485217 -0.817828408 0 -4.2913229894 0.7294971186 -0.0600373867 0 -3.8405099556 2.9568355145 -0.9087711099 0 -4.609712164 1.7988646055 -0.8904483556 0 4.6852743042 0.6727693455 -0.5553469581 0 3.7015615602 1.4468384672 -1.8226943159 0 1.5974321092 2.4475143366 2.0695893451 0 1.1266841326 0.881512757 2.7143285662 0 3.9311769379 1.6678613162 2.5870429869 0 4.6323826721 0.317421874 1.6732229481 0 3.450379919 -0.0007942496 2.9545791808 0 4.2817862277 -1.2597877799 -2.3114627883 0 3.1351110399 -2.4464271522 -1.6968933711 0 4.4268916525 -1.829193917 -0.6413258275 0 1.0171132714 -1.0374281683 -2.0392719351 0 1.0939952685 0.7064993848 -1.7246871657 0 2.0986502705 -0.0216212043 -2.9888500895 0 0.2773210642 1.9927945667 -0.0120413475 0 -0.1677168825 0.4097083162 0.6071447982 0 -0.9116622046 3.0851018279 1.8882212981 0 -1.3003188976 1.5060463521 2.5646667889 0 -0.2242198424 -2.2354545512 -0.7166350469 0 3.1624386649 -3.9691299102 1.1046511341 0 -2.921211537 -0.001591014 1.4147614805 0 -2.1234175345 3.9387010268 -0.0865579844 0 -0.0334331822 -4.8860558308 -1.450817521 0 -4.9037512382 -0.1637878306 -0.0540793769 0 -4.1045226413 3.7824966549 -1.5582632622