Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization oxpoconazole CONF292 octanol EM64L-G16RevC.01 7-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-2932987/Gau-7288.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932987/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF292/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 CONF292 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 1.7346 1.4061 1.4041 1.2129 1.4939 1.4868 1.3361 1.4294 1.3729 1.36 1.3013 1.3685 1.5282 1.5275 1.5296 1.5216 1.5256 1.0978 1.0899 1.525 1.0909 1.0945 1.0863 1.0901 1.0908 1.0918 1.0883 1.0908 1.0904 1.091 1.0877 1.533 1.0935 1.0914 1.5028 1.0932 1.0925 1.3918 1.3938 1.3603 1.077 1.0784 1.3883 1.0835 1.3857 1.0839 1.0788 1.3845 1.0817 1.3865 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.5765 110.4685 119.9879 128.8771 124.83 127.1096 106.9866 105.7383 102.0786 108.1952 109.9141 111.2415 112.0631 112.7508 98.2926 114.7728 112.4951 109.704 109.5002 111.2554 104.2543 111.921 109.0988 111.1199 112.4366 108.0243 114.0971 108.4032 108.5954 109.833 108.8745 106.7796 112.1405 109.4758 111.8702 107.7872 107.8452 107.5328 108.4363 113.3538 111.9499 106.6848 107.37 108.7444 111.824 109.521 112.3843 107.8514 108.3107 106.7241 112.2192 110.9499 109.8878 108.6805 108.3765 106.5305 125.8195 118.1571 116.019 112.8574 109.5806 108.4713 110.0316 109.2848 106.3965 121.7854 120.1787 118.0097 105.2627 122.3624 132.343 111.5281 122.2843 126.1305 121.4223 119.8461 118.7315 121.4995 119.771 118.7288 110.4386 121.8813 127.6801 119.1179 120.1705 120.7115 119.0668 120.2484 120.6845 119.6106 119.5057 120.8834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -32.1594 -149.5684 86.9242 43.9238 -76.2732 164.2345 8.4461 123.6461 -109.1075 179.8989 -64.9011 62.3452 15.6009 131.8657 -99.5799 -154.8812 -38.6164 89.938 -6.537 172.6804 163.1597 -17.6229 -59.1233 121.5964 107.4573 -71.823 170.9762 -10.8453 2.1345 -179.687 -170.2036 7.2049 -1.6932 175.7152 0.4951 -176.7922 0.9206 -179.1004 -52.7431 -175.4617 68.8833 -164.0945 73.1869 -42.4681 69.0346 -53.684 -169.339 173.4304 53.8459 -65.2494 -73.8028 166.6127 47.5173 52.6297 -66.9548 173.9498 -34.6097 86.1243 -152.6531 -154.741 -34.007 87.2156 82.8929 -156.373 -35.1505 -160.8748 80.8581 -42.6044 -51.3631 -169.6302 66.9073 69.9531 -48.314 -171.7765 50.0474 169.5411 -72.0209 -58.1477 61.3461 179.784 -179.5829 -60.0891 58.3488 -174.9733 -53.1794 64.3685 -53.0379 68.756 -173.6961 63.5545 -174.6517 -57.1038 69.4664 -53.5232 -169.2895 -53.6142 -176.6039 67.6299 -169.006 68.0044 -47.7619 -99.9452 78.1569 22.7931 -159.1049 139.2734 -42.6245 177.9601 -2.1978 -0.1815 179.6606 -178.0807 2.2449 0.0919 -179.5824 -1.916 178.1065 -179.8344 0.1881 0.0884 -179.9291 -179.7554 0.2271 0.0886 -179.7092 179.7663 -0.0315 179.899 0.0996 -0.0834 -179.8828 -179.9859 -0.1863 -0.1891 179.6106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2384.2220180260 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= 1.36D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 7.40D-07 NBFU= 701 Berny optimization. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00265 0.00322 0.00348 0.00446 0.00489 0.00510 0.00797 0.00932 0.01436 0.01593 0.01625 0.01646 0.02195 0.02219 0.02227 0.02249 0.02266 0.02273 0.02276 0.02283 0.02302 0.02477 0.02518 0.02604 0.02823 0.03547 0.03678 0.04111 0.04424 0.04585 0.04787 0.04839 0.04925 0.05094 0.05369 0.05390 0.05464 0.05507 0.05559 0.05713 0.05771 0.05844 0.05922 0.06211 0.07661 0.08236 0.08328 0.08636 0.09033 0.09439 0.10712 0.11138 0.12036 0.12324 0.12887 0.13787 0.14736 0.15301 0.15544 0.15964 0.15992 0.15997 0.16000 0.16000 0.16001 0.16003 0.16010 0.16018 0.16026 0.16057 0.16068 0.16248 0.16613 0.17815 0.19030 0.19980 0.21895 0.22003 0.22394 0.22492 0.22932 0.23397 0.23646 0.24894 0.24994 0.25085 0.25880 0.26545 0.28090 0.28641 0.29467 0.29658 0.30021 0.30048 0.30625 0.30926 0.31699 0.32225 0.33139 0.33971 0.34316 0.34429 0.34466 0.34525 0.34614 0.34631 0.34705 0.34728 0.34742 0.34754 0.34846 0.34863 0.34970 0.34994 0.35405 0.35536 0.35580 0.35768 0.35778 0.35956 0.36202 0.36335 0.36421 0.39964 0.41157 0.41387 0.43084 0.43222 0.45082 0.47024 0.47516 0.47746 0.48012 0.48524 0.51322 0.53670 0.55854 0.64514 0.71233 0.98471 -3.90322036e-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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1.91822 1.91356 1.87629 1.94399 1.89403 1.93030 1.90412 1.89801 1.89258 1.88469 1.96507 1.94267 1.87686 1.88816 1.90364 1.93525 1.90498 1.94901 1.89325 1.89907 1.88070 1.96010 1.92095 1.91670 1.89908 1.89530 1.86927 2.19333 2.05978 2.03006 1.97303 1.90613 1.89350 1.91215 1.90871 1.86729 2.11859 2.10213 2.06172 1.84064 2.12371 2.31861 1.94395 2.12963 2.20913 2.11958 2.08823 2.07537 2.11953 2.08785 2.07580 1.92609 2.12449 2.23260 2.07321 2.10610 2.10388 2.07322 2.10659 2.10337 2.08227 2.08182 2.11910 -0.51657 -2.54505 1.55467 0.75504 -1.33670 2.84942 0.08964 2.08964 -1.95270 3.10701 -1.17617 1.06467 0.32327 2.36262 -1.68255 -2.67787 -0.63852 1.59950 -0.08381 3.05040 2.90609 -0.24289 -1.06029 2.08810 1.86747 -1.26732 2.99733 -0.16436 0.03250 -3.12919 -2.98448 0.12588 -0.02693 3.08343 0.00948 -3.09913 0.01200 -3.12893 -1.12187 3.01791 1.00064 -3.05821 1.08157 -0.93569 1.00934 -1.13406 3.13185 3.01447 0.91809 -1.15588 -1.30349 2.88331 0.80934 0.89772 -1.19866 3.01056 -0.62982 1.46143 -2.67556 -2.72791 -0.63666 1.50954 1.39901 -2.79293 -0.64673 -2.81048 1.40333 -0.74043 -0.89424 -2.96362 1.17581 1.23934 -0.83003 -2.97379 0.93470 3.01930 -1.18634 -0.94481 1.13979 -3.06585 -3.08440 -0.99981 1.07774 3.03991 -1.12466 0.92907 -1.11617 1.00244 3.05618 0.94262 3.06123 -1.16822 1.08343 -1.05012 -3.07960 -1.04766 3.10198 1.07250 -3.07665 1.07298 -0.95650 -1.78465 1.31460 0.34552 -2.83841 2.38698 -0.79696 3.09825 -0.04070 -0.00195 -3.14090 -3.09936 0.04212 0.00125 -3.14046 -0.02789 3.11299 3.13703 -0.00528 -0.00009 -3.13974 3.13889 -0.00076 0.00146 -3.13840 -3.14002 0.00331 -3.14096 0.00293 -0.00131 -3.14061 3.14029 -0.00360 -0.00303 3.13627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001174 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.025832e-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 1.7706 1.4294 1.4251 1.2251 1.5128 1.5079 1.3415 1.446 1.3844 1.3701 1.3142 1.3833 1.5295 1.5303 1.5362 1.5281 1.5327 1.0962 1.0894 1.5313 1.091 1.0946 1.0883 1.0911 1.0919 1.0941 1.0894 1.0921 1.0919 1.0935 1.0889 1.5427 1.0943 1.0941 1.5115 1.0946 1.0947 1.3984 1.4003 1.3666 1.0773 1.0776 1.3948 1.085 1.3929 1.0853 1.0792 1.3895 1.0831 1.3914 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 24 107.6255 110.2139 119.6177 129.6986 124.4614 127.5999 107.0438 105.7239 102.2856 107.9517 109.4605 110.1919 111.7864 114.4005 98.3054 114.6602 111.3213 110.233 109.6281 111.8511 104.4392 111.0669 108.3197 111.1082 112.4116 109.3912 114.3187 108.1932 107.0313 109.9062 109.6388 107.5032 111.3824 108.5198 110.5956 109.0988 108.7491 108.437 107.985 112.5907 111.3054 107.5367 108.1839 109.0706 110.8798 109.147 111.6711 108.4759 108.8084 107.7568 112.3046 110.0625 109.8183 108.8088 108.5936 107.1018 125.6675 118.0176 116.3136 113.0454 109.2128 108.4901 109.5584 109.3608 106.988 121.3867 120.4426 118.1278 105.4617 121.6794 132.846 111.3799 122.0197 126.573 121.4429 119.6466 118.9103 121.4404 119.6253 118.9343 110.3565 121.7252 127.9183 118.7867 120.6705 120.5426 118.7874 120.6987 120.5138 119.3057 119.2799 121.4143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.5959 -145.8203 89.0771 43.2583 -76.5894 163.256 5.1348 119.7287 -111.8809 178.0167 -67.3894 61.001 18.5219 135.3683 -96.4007 -153.4298 -36.5834 91.6476 -4.7994 174.7759 166.5081 -13.9166 -60.745 119.6459 106.9957 -72.6135 171.7265 -9.4261 1.8611 -179.2916 -170.9929 7.2182 -1.5442 176.667 0.5462 -177.5652 0.6844 -179.2752 -64.2689 172.9237 57.343 -175.214 61.9787 -53.6021 57.8396 -64.9677 179.4516 172.7392 52.6245 -66.2039 -74.6625 165.2227 46.3943 51.458 -68.6567 172.5149 -36.085 83.735 -153.2966 -156.2966 -36.4766 86.4918 80.1582 -160.0218 -37.0534 -161.0282 80.4044 -42.423 -51.2355 -169.8028 67.3698 71.0082 -47.5592 -170.3866 53.5626 173.0007 -67.9635 -54.1252 65.313 -175.6512 -176.7143 -57.2761 61.7597 174.1769 -64.4362 53.2346 -63.95 57.4368 175.1077 54.0095 175.3964 -66.9328 62.0774 -60.1655 -176.447 -60.0245 177.7325 61.4511 -176.2784 61.4787 -54.8028 -102.2618 75.3122 19.7876 -162.6384 136.7549 -45.671 177.5172 -2.3317 -0.1113 -179.9601 -177.5802 2.4127 0.0715 -179.9356 -1.5952 178.3613 179.7427 -0.3009 -0.0053 -179.8939 179.8446 -0.0439 0.0834 -179.8173 -179.9095 0.1898 -179.9637 0.1676 -0.0751 -179.9437 179.9254 -0.2059 -0.1737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0608934381 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 8.952174 0.000000 6.893338 4.133619 0.000000 8.477086 2.255661 2.269998 0.000000 8.975664 4.579589 2.269432 2.346014 0.000000 10.443244 6.378457 4.277499 4.308160 2.200391 0.000000 7.794346 1.406115 2.812718 1.493899 3.736861 5.732247 0.000000 9.933088 2.317099 3.655232 1.486772 2.923045 4.432485 2.448595 0.000000 10.053013 1.404106 4.430182 2.281725 4.296274 5.954860 2.267396 1.529630 0.000000 6.827185 2.377896 3.107023 2.494241 4.307520 6.096734 1.528168 3.572019 3.545992 0.000000 7.427084 2.402805 2.984968 2.505833 4.406433 6.575196 1.527475 3.454073 3.028582 2.544384 0.000000 10.869887 3.624206 4.182046 2.534134 2.970443 4.216125 3.667993 1.521646 2.494934 4.929020 4.258933 0.000000 10.534027 3.020274 4.536324 2.504682 3.439430 4.300075 3.365264 1.525558 2.494998 3.999470 4.679243 2.515122 0.000000 6.739047 2.859781 4.498790 3.853891 5.822123 7.595893 2.562049 4.710096 4.249622 1.525044 3.167804 6.113621 5.061257 0.000000 7.968119 3.527566 1.212860 1.336090 1.429378 3.574022 2.451963 2.547399 3.564553 3.056589 3.050442 3.086143 3.395285 4.544011 0.000000 6.024509 4.318267 5.275519 5.025723 6.679351 8.259922 3.917911 5.972082 5.687079 2.538512 4.510704 7.404435 6.106979 1.533010 5.486109 0.000000 4.522286 5.237698 5.115945 5.507016 6.856857 8.472826 4.484402 6.697593 6.557193 3.129556 4.748319 8.011559 7.004505 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3.359083 2.884233 3.505865 1.091885 3.866419 4.754786 4.131952 3.201741 5.622198 6.090399 4.901565 5.561357 6.683780 6.343613 6.198750 7.433475 7.125626 7.620694 2.363306 3.885192 3.778742 4.283046 1.772114 1.770960 0.000000 11.611954 4.008768 5.301799 3.447256 4.021263 4.964032 4.406757 2.136490 2.651180 5.652857 5.034639 1.094078 2.842411 6.798624 4.173735 8.033136 8.698315 4.383313 4.444686 8.766540 9.514293 4.908626 9.616914 10.309470 10.341229 2.684543 2.764946 6.133218 5.516051 5.733686 5.735688 4.464981 0.000000 10.625906 4.504719 4.367937 3.010760 2.554076 3.217792 4.394740 2.191097 3.476025 5.422104 5.122238 1.089394 2.727638 6.808279 3.211016 7.893770 8.277945 2.843000 2.835168 8.107590 9.094357 3.190447 8.765193 9.693987 9.526338 3.679396 3.916039 5.618136 5.234691 5.532828 6.040309 4.705453 1.761265 0.000000 10.572234 3.900839 4.008294 2.716237 3.043032 4.494877 3.764025 2.177252 2.831423 5.118249 4.008255 1.092064 3.484273 6.332509 3.064890 7.643171 8.085635 3.170321 3.949056 8.188631 8.701888 4.069740 8.877302 9.357391 9.425243 2.516374 3.517985 5.360672 5.269127 4.489081 4.882130 3.314356 1.770687 1.776739 0.000000 9.313147 2.707785 4.690842 2.722771 4.105573 5.125319 3.120842 2.175891 2.710671 3.311295 4.601510 3.484969 1.091894 4.367753 3.720257 5.088324 5.860562 5.358433 3.990507 5.771852 7.019396 5.840352 6.845308 7.935152 7.840110 3.777701 2.765792 3.988208 2.534815 5.227778 5.094224 4.892567 3.798677 3.765712 4.325082 0.000000 10.880344 3.554813 5.569472 3.445667 4.389877 5.051789 4.188049 2.155077 2.776272 4.834590 5.446744 2.747174 1.093450 5.912238 4.406111 6.791143 7.583891 5.349879 4.228122 7.496505 8.683846 5.660245 8.503907 9.576578 9.477697 3.653815 2.474863 5.478337 4.224989 6.172352 6.006200 5.387242 2.619526 2.965298 3.786017 1.773300 0.000000 9.596703 3.923711 4.491420 2.845421 3.079179 3.537262 3.948179 2.183475 3.470453 4.325556 5.276170 2.818760 1.088870 5.669331 3.355492 6.386905 6.852653 4.181058 2.609524 6.506548 7.949866 4.358862 7.323853 8.643497 8.345235 4.315965 3.680299 4.652902 3.660405 5.722475 6.033939 5.363341 3.283059 2.576590 3.771877 1.773275 1.762811 0.000000 6.642533 3.453675 4.423462 4.258434 6.172979 8.164345 2.863020 5.296040 4.799911 2.166139 2.813803 6.583206 5.858770 1.094297 4.759762 2.160099 2.784631 7.217050 6.901615 3.921673 2.991563 8.332281 4.913543 4.199769 5.007091 5.086269 5.478980 2.482747 3.066897 2.879436 2.349669 3.868864 7.213195 7.238333 6.531980 5.239031 6.674502 6.424157 0.000000 7.851605 2.629875 5.128865 4.152353 6.336290 8.170462 2.774214 4.748252 4.046024 2.162877 3.354099 6.181851 5.009022 1.094083 5.046933 2.157160 3.472037 7.519284 6.867400 4.417283 4.193803 8.519086 5.682711 5.507649 6.120837 4.580236 4.424754 3.063619 2.538574 3.888891 2.893865 4.245075 6.613127 6.890036 6.370949 4.224298 5.650034 5.735187 1.760299 0.000000 6.537282 4.402302 5.646168 5.110592 6.739342 8.162312 4.187809 5.841666 5.694274 2.790921 5.116495 7.345019 5.581107 2.165503 5.664314 1.094566 2.142538 8.057224 6.875424 2.639019 3.404879 8.810365 4.026418 4.568953 4.794914 6.471459 6.031212 3.192337 2.535748 5.289501 4.977524 6.113700 7.904880 7.755817 7.724958 4.601079 6.341060 5.954316 3.060930 2.488078 0.000000 6.534380 4.958478 6.255259 5.953865 7.757048 9.430077 4.716657 6.804891 6.372676 3.482450 5.166957 8.270278 6.850254 2.156291 6.495578 1.094725 2.140143 8.976545 8.132729 3.326046 2.731009 9.897460 4.510443 4.085270 4.792122 6.939732 6.769043 3.820760 3.733109 5.266922 4.713771 6.211958 8.822881 8.822229 8.467107 5.935954 7.594130 7.347072 2.480465 2.433948 1.759741 0.000000 9.174678 5.828492 3.064176 3.731237 2.154935 3.318550 4.926595 4.255673 5.322485 5.804758 4.927153 3.628312 5.253652 7.174053 2.787392 8.226533 8.093732 1.077313 3.238676 7.900282 8.478555 2.242880 8.104931 8.675646 8.484993 5.146413 6.225549 5.434555 6.082898 4.686099 6.001984 4.522054 4.589800 3.323787 3.079803 5.957782 5.936716 4.968451 7.205414 7.658847 8.441166 9.176503 0.000000 8.195788 5.056904 3.647667 3.217402 2.145679 2.139114 4.450061 3.474875 4.909276 4.484640 5.594405 3.909955 3.040108 5.968542 2.836178 6.463677 6.441889 3.242011 1.077555 5.779899 7.420960 3.202856 6.225631 7.787429 7.229675 5.586604 5.448792 4.293209 3.960706 5.633221 6.506100 5.816234 4.741976 3.347277 4.507736 3.378555 3.892444 2.139014 6.600601 6.406650 6.144406 7.538472 4.216663 0.000000 4.875210 5.597312 5.085588 5.271964 6.067145 7.106309 4.893325 6.245757 6.659671 3.430639 5.855766 7.576881 5.890044 3.658381 5.283955 2.744791 2.152650 7.323175 5.957748 1.084982 3.388051 7.861244 2.141442 3.871480 3.376074 7.442620 7.180847 3.099238 3.069178 5.671654 6.096252 6.824097 8.345864 7.678490 7.956996 5.100895 6.828453 5.826665 4.332699 4.426022 2.408960 3.625860 7.848086 5.194135 0.000000 4.875308 6.077319 5.853578 6.453267 7.868468 9.669410 5.297009 7.684149 7.417834 4.204945 5.165635 8.953474 8.087254 3.226237 6.553997 2.726916 2.154406 8.857694 8.470292 3.387933 1.085332 9.886608 3.871865 2.140317 3.376919 7.726867 8.108427 3.932927 4.890812 4.762338 4.795782 6.217591 9.700417 9.450655 8.878365 7.385310 8.998322 8.441073 2.697933 4.018056 3.750863 2.587610 8.862701 8.106349 4.290920 0.000000 10.337616 7.684750 5.098418 5.501084 3.245135 2.155933 6.945347 5.629254 7.025893 7.587633 7.357954 4.810222 6.016733 9.092099 4.604845 9.913440 9.703071 2.201115 3.175991 9.158561 10.287822 1.079201 9.234304 10.366746 9.848560 7.098219 7.694792 7.201907 7.516367 7.181333 8.444607 7.043292 5.566532 3.914243 4.753238 6.846879 6.520709 5.301201 9.350371 9.572927 9.884574 10.959166 2.763091 4.191272 8.878785 10.868030 0.000000 2.872252 7.525535 5.612224 6.651889 6.742271 7.508572 6.501350 7.847222 8.486560 5.191649 7.155325 8.949500 7.657009 5.533374 6.170339 4.695346 3.417467 7.732957 6.614828 2.158595 3.869621 8.148580 1.083053 3.405543 2.152454 9.130486 9.172497 4.407801 5.101257 6.618774 7.526860 8.080272 9.872391 8.874329 9.176630 7.080938 8.679768 7.357933 5.852180 6.497619 4.713591 5.436793 8.214123 6.051854 2.471832 4.954905 9.026182 0.000000 2.873037 7.890855 6.320293 7.625670 8.404909 9.974558 6.812495 9.037660 9.096115 5.734791 6.603609 10.145371 9.455945 5.257611 7.291560 4.684308 3.418045 9.204366 8.950061 3.869693 2.157298 10.122142 3.405145 1.083160 2.153959 9.365788 9.917860 5.031521 6.368371 5.859541 6.518304 7.576467 11.044974 10.450065 9.989740 8.872755 10.476688 9.567019 4.768963 6.226608 5.521646 4.804752 9.192952 8.686274 4.954621 2.471051 10.994489 4.297833 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936427 0.1140655 0.0916282 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= 721 721 721 721 721 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 2369.9507620734 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 -0.0603853559 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 2373.1819312640 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 -0.0609077940 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 2378.0161268952 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 -0.0609308754 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 2382.4413664434 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 -0.0608438088 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 2381.2489307998 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 -0.0608637365 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 2382.1271134565 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 -0.0608806249 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 2383.5235918663 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 -0.0609435024 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 2382.7384781336 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 -0.0609260587 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 2382.6922569286 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 -0.0609314816 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 2382.6578652718 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 -0.0609288278 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 2382.6781566670 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 -0.0609305973 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 2382.6344380129 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 -0.0609295528 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 2382.6368069500 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 -0.0609299312 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= 1.44D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.47D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04612429718 -1513.31233222750 -0.266207930327 -1513.69704177445 -0.384709546940 -1513.34639104784 0.350650726607 -1513.74436659140 -0.397975543565 -1513.77551810032 -0.031151508918 -1513.77591691350 -0.000398813179 -1513.77592662120 -0.000009707697 -1513.77592917585 -0.000002554654 -1513.77592931433 -0.000000138482 -1513.77592932625 -0.000000011917 -1513.77592932724 -0.000000000992 -1513.77592932749 -0.000000000249 -1513.77592932750 -0.000000000009 -1513.77592932756 -0.000000000063 -1513.77592932755 0.000000000014 -1513.77592933 16 1.508736880463e+03 -8.313466010031e+03 2.906795312392e+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. 1.39372044e+00 -2.90652135e+00 -4.97934790e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 -0.013298648 -0.005939429 0.005323410 0.002058995 0.015400256 -0.001788459 -0.018346635 0.000510926 0.007399090 -0.002405940 -0.003299832 -0.001370801 0.000808740 0.001859288 0.001158042 0.003262079 -0.008541079 -0.012445298 -0.011531265 0.001030823 0.003001886 0.007663706 -0.001300723 -0.000765410 0.012967324 -0.001807214 0.004202422 -0.002648474 -0.001961833 -0.002574987 -0.001434574 -0.000268676 0.006871759 0.003314268 -0.004649580 0.001790051 0.001077155 0.000331074 -0.006409309 0.002200147 0.002709345 0.001892952 0.008098215 0.002107046 -0.002322090 0.000044553 0.002800697 -0.002878310 0.000983828 0.001578366 -0.001677495 0.000346190 -0.005343289 0.009569014 -0.002269403 0.013525966 -0.009805857 0.001730845 -0.002096078 -0.004005247 0.001654263 0.003682305 0.002555421 0.001765195 -0.012586072 0.004948971 -0.001294282 -0.003926458 -0.003131573 -0.001528228 0.002541812 0.004155530 0.006767965 0.002907175 -0.002614115 -0.001695636 0.000051336 -0.000043172 -0.000767501 0.000527586 -0.000869003 0.000446637 -0.000910807 0.000783904 0.001600109 -0.000366897 0.000096265 -0.001210558 -0.001579659 -0.001706837 0.000675174 0.001676448 -0.001319963 0.001709666 -0.000713140 -0.001155885 0.001534230 0.001418310 -0.000213702 -0.001311308 -0.000460611 -0.001222662 -0.001606822 0.000159284 0.000789333 -0.001373458 0.001361407 0.000787926 0.001825270 0.000458501 0.001001472 -0.000858176 -0.001122817 0.000485819 -0.000346303 -0.000435439 0.000661393 0.001917554 -0.000176964 -0.000085977 0.000188252 -0.000941060 -0.001094845 -0.000374677 0.001507689 0.000507947 -0.000412568 0.000801116 0.000185850 0.000194680 0.000353754 0.000915992 0.000801990 -0.000216909 -0.000721617 0.000875263 0.000808529 0.000330798 0.000104827 -0.000558347 0.000081421 -0.000938749 -0.000883391 -0.000115794 -0.000963915 -0.000022734 0.000841739 0.018346635 0.004211175 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78019803341 -1513.78019960419 -0.000001570786 -1513.78019961392 -0.000000009724 -1513.78019962047 -0.000000006547 -1513.78019962123 -0.000000000760 -1513.78019962159 -0.000000000360 -1513.78019962148 0.000000000104 -1513.78019962 7 1.508077318336e+03 -8.309875076015e+03 2.905444681561e+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) PT194554S Tue Dec 7 12:36:49 2021 1.76688210e+00 -3.07819019e+00 -8.12831444e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7801996 9.433E-9 3.616E-6 1.9596053,-7.3645597,5.4049544,-2.7692944,3.6837012,-7.1376419 C01 [X(C19H24Cl1N3O2)] 2.9275558 1.9352735 0.5365331 -0.000007174 -0.000001043 0.000000833 -0.000012595 -0.000008902 -0.000002074 -0.000007116 -0.000003909 0.000003513 -0.000001555 -0.000002112 0.000002913 -0.000005649 -0.000005969 -0.000010606 -0.000003788 -0.000007918 -0.000008800 0.000012541 0.000008541 0.000001016 0.000005927 0.000004036 -0.000008283 -0.000001630 -0.000003450 0.000001351 -0.000004335 0.000002700 0.000000654 0.000003623 -0.000000415 -0.000000347 -0.000000878 -0.000004456 0.000000451 -0.000000615 -0.000003027 0.000005094 0.000000168 -0.000003732 -0.000002057 0.000004264 0.000008727 -0.000001464 0.000001179 -0.000000319 -0.000000123 0.000001901 0.000004798 0.000002156 0.000000843 -0.000005235 0.000008736 -0.000001733 0.000007108 0.000002337 0.000002008 0.000000334 -0.000001176 0.000001102 0.000003213 0.000000165 0.000001211 -0.000000227 0.000003207 -0.000000939 0.000001383 0.000000033 -0.000001061 0.000001065 0.000000338 0.000010118 0.000008828 -0.000000183 0.000000659 -0.000001888 0.000001287 0.000001398 -0.000000798 0.000000932 0.000002063 0.000001471 -0.000000123 0.000002934 0.000000227 -0.000000743 -0.000001473 0.000000060 0.000000113 0.000002544 0.000000367 0.000001271 -0.000000841 -0.000003724 0.000002332 0.000000966 -0.000001766 -0.000000328 -0.000003036 -0.000001303 -0.000001633 -0.000000288 -0.000002542 0.000000418 -0.000000535 0.000000437 -0.000001937 0.000000384 -0.000000119 0.000000070 -0.000001668 -0.000004977 -0.000001230 0.000001355 0.000000185 0.000001215 0.000002342 0.000001551 0.000000319 0.000001237 0.000001771 -0.000001442 0.000001964 0.000001237 0.000002066 -0.000005077 -0.000000644 -0.000000789 -0.000001463 0.000002243 0.000001309 0.000000081 0.000001341 -0.000000003 0.000001575 0.000001744 0.000000429 -0.000002519 -0.000000266 -0.000001418 0.000000517 0.000002362 -0.000000602 0.000001064 0.000003011 0.000000805 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization oxpoconazole CONF292 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 CONF292 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/CONF292/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 1.7706 1.4294 1.4251 1.2251 1.5128 1.5079 1.3415 1.446 1.3844 1.3701 1.3142 1.3833 1.5295 1.5303 1.5362 1.5281 1.5327 1.0962 1.0894 1.5313 1.091 1.0946 1.0883 1.0911 1.0919 1.0941 1.0894 1.0921 1.0919 1.0935 1.0889 1.5427 1.0943 1.0941 1.5115 1.0946 1.0947 1.3984 1.4003 1.3666 1.0773 1.0776 1.3948 1.085 1.3929 1.0853 1.0792 1.3895 1.0831 1.3914 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 24 107.6255 110.2139 119.6177 129.6986 124.4614 127.5999 107.0438 105.7239 102.2856 107.9517 109.4605 110.1919 111.7864 114.4005 98.3054 114.6602 111.3213 110.233 109.6281 111.8511 104.4392 111.0669 108.3197 111.1082 112.4116 109.3912 114.3187 108.1932 107.0313 109.9062 109.6388 107.5032 111.3824 108.5198 110.5956 109.0988 108.7491 108.437 107.985 112.5907 111.3054 107.5367 108.1839 109.0706 110.8798 109.147 111.6711 108.4759 108.8084 107.7568 112.3046 110.0625 109.8183 108.8088 108.5936 107.1018 125.6675 118.0176 116.3136 113.0454 109.2128 108.4901 109.5584 109.3608 106.988 121.3867 120.4426 118.1278 105.4617 121.6794 132.846 111.3799 122.0197 126.573 121.4429 119.6466 118.9103 121.4404 119.6253 118.9343 110.3565 121.7252 127.9183 118.7867 120.6705 120.5426 118.7874 120.6987 120.5138 119.3057 119.2799 121.4143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -29.5959 -145.8203 89.0771 43.2583 -76.5894 163.256 5.1348 119.7287 -111.8809 178.0167 -67.3894 61.001 18.5219 135.3683 -96.4007 -153.4298 -36.5834 91.6476 -4.7994 174.7759 166.5081 -13.9166 -60.745 119.6459 106.9957 -72.6135 171.7265 -9.4261 1.8611 -179.2916 -170.9929 7.2182 -1.5442 176.667 0.5462 -177.5652 0.6844 -179.2752 -64.2689 172.9237 57.343 -175.214 61.9787 -53.6021 57.8396 -64.9677 179.4516 172.7392 52.6245 -66.2039 -74.6625 165.2227 46.3943 51.458 -68.6567 172.5149 -36.085 83.735 -153.2966 -156.2966 -36.4766 86.4918 80.1582 -160.0218 -37.0534 -161.0282 80.4044 -42.423 -51.2355 -169.8028 67.3698 71.0082 -47.5592 -170.3866 53.5626 173.0007 -67.9635 -54.1252 65.313 -175.6512 -176.7143 -57.2761 61.7597 174.1769 -64.4362 53.2346 -63.95 57.4368 175.1077 54.0095 175.3964 -66.9328 62.0774 -60.1655 -176.447 -60.0245 177.7325 61.4511 -176.2784 61.4787 -54.8028 -102.2618 75.3122 19.7876 -162.6384 136.7549 -45.671 177.5172 -2.3317 -0.1113 -179.9601 -177.5802 2.4127 0.0715 -179.9356 -1.5952 178.3613 179.7427 -0.3009 -0.0053 -179.8939 179.8446 -0.0439 0.0834 -179.8173 -179.9095 0.1898 -179.9637 0.1676 -0.0751 -179.9437 179.9254 -0.2059 -0.1737 179.695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00154 0.00167 0.00216 0.00237 0.00330 0.00353 0.00387 0.00419 0.00548 0.00752 0.01168 0.01193 0.01347 0.01551 0.01716 0.01738 0.01808 0.02032 0.02067 0.02232 0.02559 0.02597 0.02617 0.02856 0.02897 0.03575 0.03768 0.03867 0.03896 0.03981 0.04294 0.04350 0.04395 0.04429 0.04489 0.04583 0.04616 0.04639 0.04686 0.04802 0.04951 0.05280 0.05517 0.06084 0.06474 0.06830 0.07016 0.07554 0.07839 0.08090 0.08677 0.09341 0.09968 0.10046 0.10426 0.10629 0.11221 0.11478 0.11543 0.11798 0.11899 0.12098 0.12290 0.12337 0.12426 0.12566 0.13263 0.13902 0.14143 0.14390 0.14927 0.15002 0.15057 0.15139 0.15380 0.16568 0.17904 0.18044 0.18474 0.19183 0.19496 0.19843 0.20168 0.20339 0.21391 0.22344 0.22605 0.23458 0.23746 0.24063 0.24775 0.24871 0.26293 0.26830 0.27202 0.28156 0.28452 0.29228 0.29660 0.30328 0.31250 0.32071 0.32617 0.32733 0.32794 0.32981 0.33123 0.33315 0.33414 0.33520 0.33794 0.33887 0.33938 0.33956 0.34247 0.34329 0.34516 0.34600 0.34874 0.34998 0.35111 0.35329 0.35624 0.35929 0.36012 0.36070 0.37007 0.37408 0.37482 0.40087 0.40789 0.41637 0.43123 0.46121 0.46125 0.46227 0.50193 0.51538 0.57067 0.70966 0.77381 Angle between quadratic step and forces= 77.68 degrees. 1 2 0.00031593 0.00000007 0.00000005 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 3.34587 2.70112 2.69306 2.31506 2.85884 2.84957 2.53501 2.73259 2.61618 2.58915 2.48347 2.61397 2.89025 2.89189 2.90294 2.88772 2.89647 2.07159 2.05861 2.89379 2.06175 2.06854 2.05651 2.06190 2.06336 2.06751 2.05866 2.06370 2.06338 2.06632 2.05767 2.91531 2.06792 2.06752 2.85635 2.06843 2.06873 2.64269 2.64625 2.58248 2.03583 2.03628 2.63574 2.05032 2.63222 2.05098 2.03939 2.62569 2.04667 2.62929 2.04688 1.87842 1.92360 2.08772 2.26367 2.17226 2.22704 1.86827 1.84523 1.78522 1.88411 1.91045 1.92321 1.95104 1.99666 1.71575 2.00120 1.94292 1.92393 1.91337 1.95217 1.82281 1.93848 1.89054 1.93920 1.96195 1.90924 1.99524 1.88833 1.86805 1.91822 1.91356 1.87629 1.94399 1.89403 1.93026 1.90413 1.89803 1.89258 1.88469 1.96508 1.94265 1.87687 1.88817 1.90364 1.93522 1.90497 1.94903 1.89326 1.89906 1.88071 1.96009 1.92095 1.91669 1.89907 1.89532 1.86928 2.19331 2.05980 2.03006 1.97302 1.90612 1.89351 1.91216 1.90871 1.86729 2.11860 2.10212 2.06172 1.84065 2.12371 2.31860 1.94395 2.12965 2.20912 2.11958 2.08823 2.07538 2.11954 2.08785 2.07580 1.92608 2.12451 2.23259 2.07322 2.10610 2.10387 2.07323 2.10659 2.10336 2.08228 2.08183 2.11908 -0.51655 -2.54504 1.55469 0.75500 -1.33674 2.84935 0.08962 2.08966 -1.95269 3.10698 -1.17617 1.06467 0.32327 2.36262 -1.68251 -2.67785 -0.63850 1.59955 -0.08377 3.05041 2.90611 -0.24289 -1.06020 2.08821 1.86743 -1.26734 2.99719 -0.16452 0.03248 -3.12923 -2.98439 0.12598 -0.02695 3.08342 0.00953 -3.09910 0.01194 -3.12894 -1.12170 3.01809 1.00082 -3.05806 1.08173 -0.93553 1.00949 -1.13390 3.13202 3.01487 0.91847 -1.15548 -1.30311 2.88368 0.80973 0.89811 -1.19828 3.01095 -0.62980 1.46145 -2.67553 -2.72789 -0.63664 1.50957 1.39902 -2.79291 -0.64670 -2.81047 1.40332 -0.74042 -0.89423 -2.96362 1.17582 1.23933 -0.83006 -2.97381 0.93484 3.01943 -1.18619 -0.94466 1.13993 -3.06569 -3.08425 -0.99966 1.07791 3.03996 -1.12462 0.92912 -1.11614 1.00246 3.05621 0.94264 3.06124 -1.16820 1.08346 -1.05009 -3.07958 -1.04763 3.10202 1.07252 -3.07664 1.07301 -0.95649 -1.78481 1.31445 0.34536 -2.83857 2.38682 -0.79711 3.09826 -0.04070 -0.00194 -3.14090 -3.09936 0.04211 0.00125 -3.14047 -0.02784 3.11299 3.13710 -0.00525 -0.00009 -3.13974 3.13888 -0.00077 0.00146 -3.13840 -3.14001 0.00331 -3.14096 0.00293 -0.00131 -3.14061 3.14029 -0.00359 -0.00303 3.13627 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00005 -0.00006 0.00000 0.00001 0.00003 0.00005 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00005 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00010 -0.00008 -0.00008 0.00011 0.00012 0.00012 0.00007 0.00004 0.00002 -0.00006 -0.00009 -0.00010 -0.00001 -0.00001 -0.00004 0.00013 0.00013 0.00010 -0.00006 -0.00007 -0.00022 -0.00022 0.00007 0.00007 0.00032 0.00032 0.00021 0.00027 -0.00000 0.00006 -0.00020 -0.00021 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00022 -0.00022 -0.00023 -0.00019 -0.00020 -0.00021 -0.00019 -0.00019 -0.00020 -0.00059 -0.00057 -0.00060 -0.00057 -0.00055 -0.00058 -0.00059 -0.00057 -0.00060 -0.00004 -0.00006 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00007 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 -0.00005 -0.00005 -0.00005 -0.00025 -0.00026 -0.00027 -0.00025 -0.00025 -0.00027 -0.00028 -0.00028 -0.00030 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00003 -0.00001 -0.00003 0.00006 0.00004 0.00004 0.00005 0.00003 0.00003 0.00007 0.00005 0.00005 0.00055 0.00053 0.00057 0.00056 0.00058 0.00056 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00009 -0.00007 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00005 -0.00006 0.00000 0.00001 0.00003 0.00005 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00005 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00010 -0.00008 -0.00008 0.00011 0.00012 0.00012 0.00007 0.00004 0.00002 -0.00006 -0.00009 -0.00010 -0.00001 -0.00001 -0.00004 0.00013 0.00013 0.00010 -0.00006 -0.00007 -0.00022 -0.00022 0.00007 0.00007 0.00032 0.00032 0.00021 0.00027 -0.00000 0.00006 -0.00020 -0.00021 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00022 -0.00022 -0.00023 -0.00019 -0.00020 -0.00021 -0.00019 -0.00019 -0.00020 -0.00059 -0.00057 -0.00060 -0.00057 -0.00055 -0.00058 -0.00059 -0.00057 -0.00060 -0.00004 -0.00006 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00007 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 -0.00005 -0.00005 -0.00005 -0.00025 -0.00026 -0.00027 -0.00025 -0.00025 -0.00027 -0.00028 -0.00028 -0.00030 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00003 -0.00001 -0.00003 0.00006 0.00004 0.00004 0.00005 0.00003 0.00003 0.00007 0.00005 0.00005 0.00055 0.00053 0.00057 0.00056 0.00058 0.00056 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00009 -0.00007 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 3.34591 2.70106 2.69306 2.31507 2.85887 2.84961 2.53501 2.73260 2.61619 2.58913 2.48349 2.61399 2.89027 2.89191 2.90294 2.88773 2.89645 2.07159 2.05861 2.89378 2.06175 2.06854 2.05652 2.06190 2.06337 2.06751 2.05866 2.06370 2.06339 2.06632 2.05768 2.91531 2.06793 2.06752 2.85634 2.06844 2.06873 2.64270 2.64625 2.58248 2.03582 2.03629 2.63574 2.05032 2.63223 2.05098 2.03939 2.62569 2.04667 2.62928 2.04688 1.87841 1.92358 2.08772 2.26367 2.17227 2.22705 1.86828 1.84522 1.78521 1.88410 1.91049 1.92320 1.95105 1.99666 1.71573 2.00119 1.94293 1.92394 1.91341 1.95215 1.82279 1.93848 1.89053 1.93921 1.96198 1.90923 1.99522 1.88833 1.86802 1.91823 1.91357 1.87630 1.94397 1.89401 1.93031 1.90413 1.89800 1.89259 1.88469 1.96506 1.94266 1.87687 1.88816 1.90365 1.93524 1.90497 1.94902 1.89325 1.89907 1.88071 1.96013 1.92094 1.91669 1.89906 1.89529 1.86927 2.19332 2.05978 2.03006 1.97302 1.90613 1.89349 1.91216 1.90870 1.86730 2.11859 2.10213 2.06172 1.84064 2.12370 2.31862 1.94395 2.12962 2.20914 2.11958 2.08823 2.07537 2.11954 2.08785 2.07580 1.92610 2.12449 2.23260 2.07321 2.10610 2.10387 2.07322 2.10659 2.10337 2.08227 2.08182 2.11909 -0.51665 -2.54512 1.55461 0.75511 -1.33662 2.84948 0.08968 2.08970 -1.95267 3.10692 -1.17625 1.06457 0.32326 2.36261 -1.68255 -2.67772 -0.63837 1.59965 -0.08383 3.05035 2.90590 -0.24311 -1.06013 2.08829 1.86775 -1.26702 2.99740 -0.16425 0.03248 -3.12917 -2.98459 0.12577 -0.02693 3.08342 0.00951 -3.09911 0.01197 -3.12893 -1.12192 3.01787 1.00059 -3.05826 1.08153 -0.93574 1.00930 -1.13409 3.13182 3.01428 0.91790 -1.15607 -1.30368 2.88313 0.80915 0.89753 -1.19885 3.01035 -0.62985 1.46139 -2.67557 -2.72791 -0.63667 1.50955 1.39899 -2.79295 -0.64673 -2.81054 1.40326 -0.74048 -0.89432 -2.96370 1.17574 1.23927 -0.83011 -2.97385 0.93459 3.01918 -1.18646 -0.94491 1.13967 -3.06596 -3.08452 -0.99994 1.07761 3.03990 -1.12467 0.92906 -1.11620 1.00241 3.05614 0.94262 3.06123 -1.16822 1.08352 -1.05005 -3.07954 -1.04757 3.10205 1.07255 -3.07656 1.07305 -0.95644 -1.78426 1.31498 0.34593 -2.83802 2.38740 -0.79655 3.09824 -0.04073 -0.00195 -3.14091 -3.09934 0.04213 0.00125 -3.14046 -0.02786 3.11300 3.13701 -0.00532 -0.00009 -3.13974 3.13890 -0.00075 0.00146 -3.13840 -3.14002 0.00331 -3.14097 0.00292 -0.00132 -3.14061 3.14030 -0.00359 -0.00303 3.13627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001465 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.397939e-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 1.7706 1.4294 1.4251 1.2251 1.5128 1.5079 1.3415 1.446 1.3844 1.3701 1.3142 1.3833 1.5295 1.5303 1.5362 1.5281 1.5327 1.0962 1.0894 1.5313 1.091 1.0946 1.0883 1.0911 1.0919 1.0941 1.0894 1.0921 1.0919 1.0935 1.0889 1.5427 1.0943 1.0941 1.5115 1.0946 1.0947 1.3984 1.4003 1.3666 1.0773 1.0776 1.3948 1.085 1.3929 1.0853 1.0792 1.3895 1.0831 1.3914 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 24 107.6255 110.2139 119.6177 129.6986 124.4614 127.5999 107.0438 105.7239 102.2856 107.9517 109.4605 110.1919 111.7864 114.4005 98.3054 114.6602 111.3213 110.233 109.6281 111.8511 104.4392 111.0669 108.3197 111.1082 112.4116 109.3912 114.3187 108.1932 107.0313 109.9062 109.6388 107.5032 111.3824 108.5198 110.5956 109.0988 108.7491 108.437 107.985 112.5907 111.3054 107.5367 108.1839 109.0706 110.8798 109.147 111.6711 108.4759 108.8084 107.7568 112.3046 110.0625 109.8183 108.8088 108.5936 107.1018 125.6675 118.0176 116.3136 113.0454 109.2128 108.4901 109.5584 109.3608 106.988 121.3867 120.4426 118.1278 105.4617 121.6794 132.846 111.3799 122.0197 126.573 121.4429 119.6466 118.9103 121.4404 119.6253 118.9343 110.3565 121.7252 127.9183 118.7867 120.6705 120.5426 118.7874 120.6987 120.5138 119.3057 119.2799 121.4143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.5959 -145.8203 89.0771 43.2583 -76.5894 163.256 5.1348 119.7287 -111.8809 178.0167 -67.3894 61.001 18.5219 135.3683 -96.4007 -153.4298 -36.5834 91.6476 -4.7994 174.7759 166.5081 -13.9166 -60.745 119.6459 106.9957 -72.6135 171.7265 -9.4261 1.8611 -179.2916 -170.9929 7.2182 -1.5442 176.667 0.5462 -177.5652 0.6844 -179.2752 -64.2689 172.9237 57.343 -175.214 61.9787 -53.6021 57.8396 -64.9677 179.4516 172.7392 52.6245 -66.2039 -74.6625 165.2227 46.3943 51.458 -68.6567 172.5149 -36.085 83.735 -153.2966 -156.2966 -36.4766 86.4918 80.1582 -160.0218 -37.0534 -161.0282 80.4044 -42.423 -51.2355 -169.8028 67.3698 71.0082 -47.5592 -170.3866 53.5626 173.0007 -67.9635 -54.1252 65.313 -175.6512 -176.7143 -57.2761 61.7597 174.1769 -64.4362 53.2346 -63.95 57.4368 175.1077 54.0095 175.3964 -66.9328 62.0774 -60.1655 -176.447 -60.0245 177.7325 61.4511 -176.2784 61.4787 -54.8028 -102.2618 75.3122 19.7876 -162.6384 136.7549 -45.671 177.5172 -2.3317 -0.1113 -179.9601 -177.5802 2.4127 0.0715 -179.9356 -1.5952 178.3613 179.7427 -0.3009 -0.0053 -179.8939 179.8446 -0.0439 0.0834 -179.8173 -179.9095 0.1898 -179.9637 0.1676 -0.0751 -179.9437 179.9254 -0.2059 -0.1737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2382.6368069500 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 -0.0609299312 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.091063 0.000000 6.613558 4.168584 0.000000 8.219864 2.291730 2.284037 0.000000 8.269938 4.641370 2.292613 2.368604 0.000000 9.281514 6.478501 4.320906 4.354023 2.217465 0.000000 7.883564 1.429372 2.823266 1.512835 3.776060 5.805166 0.000000 9.628675 2.341474 3.700892 1.507926 2.963723 4.475039 2.477695 0.000000 10.119029 1.425105 4.465771 2.302797 4.324530 5.998019 2.303827 1.536169 0.000000 6.732441 2.393733 3.126784 2.495035 4.347812 6.177532 1.529456 3.555304 3.559637 0.000000 8.006961 2.417123 2.976780 2.519734 4.416381 6.609258 1.530322 3.505709 3.079590 2.571954 0.000000 10.614568 3.666150 4.247961 2.555747 2.956978 4.143868 3.724190 1.528116 2.513689 4.937675 4.361571 0.000000 9.806826 3.016366 4.556555 2.510754 3.528101 4.435992 3.347178 1.532744 2.508181 3.898025 4.688377 2.535343 0.000000 6.791331 2.985293 4.409636 3.886726 5.855891 7.706916 2.571616 4.793677 4.382867 1.531329 3.100955 6.204359 5.108120 0.000000 7.558047 3.565997 1.225075 1.341470 1.446023 3.611184 2.468630 2.580224 3.587940 3.073017 3.049727 3.115477 3.424530 4.527069 0.000000 6.074722 4.340384 5.305093 5.039779 6.729874 8.355228 3.934712 5.955741 5.713692 2.553065 4.565435 7.415500 5.972443 1.542713 5.513727 0.000000 4.564034 5.302231 5.052298 5.418905 6.677648 8.211664 4.528740 6.573462 6.594603 3.077452 5.010389 7.934655 6.642713 2.547603 5.527838 1.511514 0.000000 8.982037 5.699797 3.022132 3.475916 1.384421 2.257457 4.840222 3.915065 5.201559 5.567673 5.165135 3.387494 4.641785 7.031620 2.504627 7.970557 7.839573 0.000000 8.484309 5.283072 3.346557 3.181085 1.370119 1.314194 4.580217 3.465965 4.964054 4.878750 5.501497 3.526321 3.428962 6.406577 2.527029 7.063070 6.991162 2.214899 0.000000 4.027961 5.816226 4.974024 5.495881 6.326243 7.553786 4.960871 6.641027 6.962742 3.485973 5.662908 7.945440 6.514026 3.499608 5.406919 2.538129 1.398450 7.499885 6.409304 0.000000 4.027339 6.079710 5.425149 6.160234 7.352240 9.005767 5.187349 7.436972 7.378927 3.931710 5.273363 8.709400 7.720872 3.253302 6.134995 2.527943 1.400335 8.374162 7.832703 2.400633 0.000000 9.572827 6.687640 4.158416 4.479059 2.189279 1.383256 5.928022 4.683962 6.110824 6.526479 6.432072 4.047678 5.061870 8.038258 3.585207 8.850158 8.677684 1.366589 2.150766 8.156666 9.307392 0.000000 2.733815 6.935033 5.282114 6.281467 6.696341 7.763611 5.911090 7.535963 8.004264 4.550650 6.452042 8.710606 7.474417 4.688586 5.910020 3.825707 2.436399 7.724581 6.756791 1.394776 2.786572 8.309007 0.000000 2.735036 7.158781 5.713491 6.875709 7.682588 9.196218 6.103717 8.252420 8.371699 4.903185 6.108977 9.419267 8.556366 4.504644 6.589286 3.817454 2.436388 8.584695 8.132458 2.786541 1.392910 9.452557 2.425234 0.000000 1.770556 7.519947 5.633159 6.914106 7.363273 8.599122 6.407381 8.280507 8.637235 5.145163 6.636149 9.404508 8.428494 5.079695 6.471214 4.304286 2.793478 8.263304 7.620853 2.396342 2.396385 8.964466 1.389455 1.391362 0.000000 10.525119 2.087053 4.614651 2.748904 4.602198 6.387064 2.706875 2.185057 1.096237 4.158566 2.915908 2.606223 3.447799 4.892629 3.853277 6.340017 7.164337 5.241192 5.453996 7.627960 7.784230 6.263447 8.599978 8.739622 9.098092 0.000000 10.956560 2.047824 5.494218 3.260581 5.151362 6.588202 3.234936 2.196034 1.089368 4.288644 4.070333 3.007267 2.619303 4.955698 4.557079 6.187055 7.217113 6.033410 5.603846 7.584352 8.090497 6.809481 8.710179 9.157804 9.420227 1.783662 0.000000 5.800198 3.325628 2.488533 2.725899 4.051872 5.862519 2.138128 4.052783 4.330925 1.091033 2.838238 5.278247 4.450052 2.161718 2.791271 2.827579 2.772302 5.207140 4.611840 2.970156 3.478304 6.161830 3.788616 4.202477 4.316170 4.827756 5.165223 0.000000 7.056721 2.579816 3.626930 2.641084 4.328745 5.872570 2.125593 3.398675 3.598609 1.094622 3.480848 4.863256 3.298720 2.160993 3.304427 2.746719 3.362492 5.661798 4.559814 3.464227 4.484744 6.437698 4.619272 5.433581 5.469991 4.423160 4.141607 1.762647 0.000000 7.191340 3.365793 2.450642 2.905208 4.336471 6.535132 2.177283 4.163566 4.030899 2.784978 1.088259 4.924847 5.307287 3.344689 2.955432 4.625154 4.736906 4.989295 5.474927 5.328776 4.804316 6.283323 5.915076 5.442229 5.951242 3.881753 5.062192 2.623402 3.783123 0.000000 8.262650 2.594412 3.972904 3.435133 5.474890 7.649090 2.143160 4.254163 3.488635 2.873186 1.091108 5.198191 5.330513 2.833284 4.092485 4.326395 4.950438 6.254271 6.504266 5.835424 5.111220 7.514327 6.714522 6.088320 6.808283 3.305441 4.315778 3.310055 3.820392 1.775348 0.000000 8.913125 2.732122 3.309914 2.677240 4.374635 6.544224 2.170177 3.359083 2.884233 3.505865 1.091885 3.866419 4.754786 4.131952 3.201741 5.622198 6.090399 4.901565 5.561357 6.683780 6.343613 6.198750 7.433475 7.125626 7.620694 2.363306 3.885192 3.778742 4.283046 1.772114 1.770960 0.000000 11.611954 4.008768 5.301799 3.447256 4.021263 4.964032 4.406757 2.136490 2.651180 5.652857 5.034639 1.094078 2.842411 6.798624 4.173735 8.033136 8.698315 4.383313 4.444686 8.766540 9.514293 4.908626 9.616914 10.309470 10.341229 2.684543 2.764946 6.133218 5.516051 5.733686 5.735688 4.464981 0.000000 10.625906 4.504719 4.367937 3.010760 2.554076 3.217792 4.394740 2.191097 3.476025 5.422104 5.122238 1.089394 2.727638 6.808279 3.211016 7.893770 8.277945 2.843000 2.835168 8.107590 9.094357 3.190447 8.765193 9.693987 9.526338 3.679396 3.916039 5.618136 5.234691 5.532828 6.040309 4.705453 1.761265 0.000000 10.572234 3.900839 4.008294 2.716237 3.043032 4.494877 3.764025 2.177252 2.831423 5.118249 4.008255 1.092064 3.484273 6.332509 3.064890 7.643171 8.085635 3.170321 3.949056 8.188631 8.701888 4.069740 8.877302 9.357391 9.425243 2.516374 3.517985 5.360672 5.269127 4.489081 4.882130 3.314356 1.770687 1.776739 0.000000 9.313147 2.707785 4.690842 2.722771 4.105573 5.125319 3.120842 2.175891 2.710671 3.311295 4.601510 3.484969 1.091894 4.367753 3.720257 5.088324 5.860562 5.358433 3.990507 5.771852 7.019396 5.840352 6.845308 7.935152 7.840110 3.777701 2.765792 3.988208 2.534815 5.227778 5.094224 4.892567 3.798677 3.765712 4.325082 0.000000 10.880344 3.554813 5.569472 3.445667 4.389877 5.051789 4.188049 2.155077 2.776272 4.834590 5.446744 2.747174 1.093450 5.912238 4.406111 6.791143 7.583891 5.349879 4.228122 7.496505 8.683846 5.660245 8.503907 9.576578 9.477697 3.653815 2.474863 5.478337 4.224989 6.172352 6.006200 5.387242 2.619526 2.965298 3.786017 1.773300 0.000000 9.596703 3.923711 4.491420 2.845421 3.079179 3.537262 3.948179 2.183475 3.470453 4.325556 5.276170 2.818760 1.088870 5.669331 3.355492 6.386905 6.852653 4.181058 2.609524 6.506548 7.949866 4.358862 7.323853 8.643497 8.345235 4.315965 3.680299 4.652902 3.660405 5.722475 6.033939 5.363341 3.283059 2.576590 3.771877 1.773275 1.762811 0.000000 6.642533 3.453675 4.423462 4.258434 6.172979 8.164345 2.863020 5.296040 4.799911 2.166139 2.813803 6.583206 5.858770 1.094297 4.759762 2.160099 2.784631 7.217050 6.901615 3.921673 2.991563 8.332281 4.913543 4.199769 5.007091 5.086269 5.478980 2.482747 3.066897 2.879436 2.349669 3.868864 7.213195 7.238333 6.531980 5.239031 6.674502 6.424157 0.000000 7.851605 2.629875 5.128865 4.152353 6.336290 8.170462 2.774214 4.748252 4.046024 2.162877 3.354099 6.181851 5.009022 1.094083 5.046933 2.157160 3.472037 7.519284 6.867400 4.417283 4.193803 8.519086 5.682711 5.507649 6.120837 4.580236 4.424754 3.063619 2.538574 3.888891 2.893865 4.245075 6.613127 6.890036 6.370949 4.224298 5.650034 5.735187 1.760299 0.000000 6.537282 4.402302 5.646168 5.110592 6.739342 8.162312 4.187809 5.841666 5.694274 2.790921 5.116495 7.345019 5.581107 2.165503 5.664314 1.094566 2.142538 8.057224 6.875424 2.639019 3.404879 8.810365 4.026418 4.568953 4.794914 6.471459 6.031212 3.192337 2.535748 5.289501 4.977524 6.113700 7.904880 7.755817 7.724958 4.601079 6.341060 5.954316 3.060930 2.488078 0.000000 6.534380 4.958478 6.255259 5.953865 7.757048 9.430077 4.716657 6.804891 6.372676 3.482450 5.166957 8.270278 6.850254 2.156291 6.495578 1.094725 2.140143 8.976545 8.132729 3.326046 2.731009 9.897460 4.510443 4.085270 4.792122 6.939732 6.769043 3.820760 3.733109 5.266922 4.713771 6.211958 8.822881 8.822229 8.467107 5.935954 7.594130 7.347072 2.480465 2.433948 1.759741 0.000000 9.174678 5.828492 3.064176 3.731237 2.154935 3.318550 4.926595 4.255673 5.322485 5.804758 4.927153 3.628312 5.253652 7.174053 2.787392 8.226533 8.093732 1.077313 3.238676 7.900282 8.478555 2.242880 8.104931 8.675646 8.484993 5.146413 6.225549 5.434555 6.082898 4.686099 6.001984 4.522054 4.589800 3.323787 3.079803 5.957782 5.936716 4.968451 7.205414 7.658847 8.441166 9.176503 0.000000 8.195788 5.056904 3.647667 3.217402 2.145679 2.139114 4.450061 3.474875 4.909276 4.484640 5.594405 3.909955 3.040108 5.968542 2.836178 6.463677 6.441889 3.242011 1.077555 5.779899 7.420960 3.202856 6.225631 7.787429 7.229675 5.586604 5.448792 4.293209 3.960706 5.633221 6.506100 5.816234 4.741976 3.347277 4.507736 3.378555 3.892444 2.139014 6.600601 6.406650 6.144406 7.538472 4.216663 0.000000 4.875210 5.597312 5.085588 5.271964 6.067145 7.106309 4.893325 6.245757 6.659671 3.430639 5.855766 7.576881 5.890044 3.658381 5.283955 2.744791 2.152650 7.323175 5.957748 1.084982 3.388051 7.861244 2.141442 3.871480 3.376074 7.442620 7.180847 3.099238 3.069178 5.671654 6.096252 6.824097 8.345864 7.678490 7.956996 5.100895 6.828453 5.826665 4.332699 4.426022 2.408960 3.625860 7.848086 5.194135 0.000000 4.875308 6.077319 5.853578 6.453267 7.868468 9.669410 5.297009 7.684149 7.417834 4.204945 5.165635 8.953474 8.087254 3.226237 6.553997 2.726916 2.154406 8.857694 8.470292 3.387933 1.085332 9.886608 3.871865 2.140317 3.376919 7.726867 8.108427 3.932927 4.890812 4.762338 4.795782 6.217591 9.700417 9.450655 8.878365 7.385310 8.998322 8.441073 2.697933 4.018056 3.750863 2.587610 8.862701 8.106349 4.290920 0.000000 10.337616 7.684750 5.098418 5.501084 3.245135 2.155933 6.945347 5.629254 7.025893 7.587633 7.357954 4.810222 6.016733 9.092099 4.604845 9.913440 9.703071 2.201115 3.175991 9.158561 10.287822 1.079201 9.234304 10.366746 9.848560 7.098219 7.694792 7.201907 7.516367 7.181333 8.444607 7.043292 5.566532 3.914243 4.753238 6.846879 6.520709 5.301201 9.350371 9.572927 9.884574 10.959166 2.763091 4.191272 8.878785 10.868030 0.000000 2.872252 7.525535 5.612224 6.651889 6.742271 7.508572 6.501350 7.847222 8.486560 5.191649 7.155325 8.949500 7.657009 5.533374 6.170339 4.695346 3.417467 7.732957 6.614828 2.158595 3.869621 8.148580 1.083053 3.405543 2.152454 9.130486 9.172497 4.407801 5.101257 6.618774 7.526860 8.080272 9.872391 8.874329 9.176630 7.080938 8.679768 7.357933 5.852180 6.497619 4.713591 5.436793 8.214123 6.051854 2.471832 4.954905 9.026182 0.000000 2.873037 7.890855 6.320293 7.625670 8.404909 9.974558 6.812495 9.037660 9.096115 5.734791 6.603609 10.145371 9.455945 5.257611 7.291560 4.684308 3.418045 9.204366 8.950061 3.869693 2.157298 10.122142 3.405145 1.083160 2.153959 9.365788 9.917860 5.031521 6.368371 5.859541 6.518304 7.576467 11.044974 10.450065 9.989740 8.872755 10.476688 9.567019 4.768963 6.226608 5.521646 4.804752 9.192952 8.686274 4.954621 2.471051 10.994489 4.297833 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936427 0.1140655 0.0916282 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= 1.44D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.47D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78019962146 -1513.78019962 1 1.508077320559e+03 -8.309875090849e+03 2.905444694173e+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. 15184 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= 5.81D-14 1.00D-09 XBig12= 2.53D+02 6.06D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.04D+01 1.18D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.98D-01 5.11D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.40D-03 3.37D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.60D-06 1.55D-04. 128 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 7.21D-09 7.01D-06. 41 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.02D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.31D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 907 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.985 -17.039 379.240 33.418 3.677 320.655 351.114 -20.268 411.227 42.383 4.859 370.582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT180626.400S Tue Dec 7 14:42:22 2021 1.76688135e+00 -3.07819127e+00 -8.12841704e-02 3.34984784e+02 -1.70389773e+01 3.79240168e+02 3.34183350e+01 3.67726900e+00 3.20655489e+02 -7.1328 -2.5781 0.0019 0.0020 0.0022 6.7680 13.0887 20.4069 30.0736 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 7-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/CONF292/ #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 CONF292 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 2382.6368069500 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 -0.0609299312 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.091063 0.000000 6.613558 4.168584 0.000000 8.219864 2.291730 2.284037 0.000000 8.269938 4.641370 2.292613 2.368604 0.000000 9.281514 6.478501 4.320906 4.354023 2.217465 0.000000 7.883564 1.429372 2.823266 1.512835 3.776060 5.805166 0.000000 9.628675 2.341474 3.700892 1.507926 2.963723 4.475039 2.477695 0.000000 10.119029 1.425105 4.465771 2.302797 4.324530 5.998019 2.303827 1.536169 0.000000 6.732441 2.393733 3.126784 2.495035 4.347812 6.177532 1.529456 3.555304 3.559637 0.000000 8.006961 2.417123 2.976780 2.519734 4.416381 6.609258 1.530322 3.505709 3.079590 2.571954 0.000000 10.614568 3.666150 4.247961 2.555747 2.956978 4.143868 3.724190 1.528116 2.513689 4.937675 4.361571 0.000000 9.806826 3.016366 4.556555 2.510754 3.528101 4.435992 3.347178 1.532744 2.508181 3.898025 4.688377 2.535343 0.000000 6.791331 2.985293 4.409636 3.886726 5.855891 7.706916 2.571616 4.793677 4.382867 1.531329 3.100955 6.204359 5.108120 0.000000 7.558047 3.565997 1.225075 1.341470 1.446023 3.611184 2.468630 2.580224 3.587940 3.073017 3.049727 3.115477 3.424530 4.527069 0.000000 6.074722 4.340384 5.305093 5.039779 6.729874 8.355228 3.934712 5.955741 5.713692 2.553065 4.565435 7.415500 5.972443 1.542713 5.513727 0.000000 4.564034 5.302231 5.052298 5.418905 6.677648 8.211664 4.528740 6.573462 6.594603 3.077452 5.010389 7.934655 6.642713 2.547603 5.527838 1.511514 0.000000 8.982037 5.699797 3.022132 3.475916 1.384421 2.257457 4.840222 3.915065 5.201559 5.567673 5.165135 3.387494 4.641785 7.031620 2.504627 7.970557 7.839573 0.000000 8.484309 5.283072 3.346557 3.181085 1.370119 1.314194 4.580217 3.465965 4.964054 4.878750 5.501497 3.526321 3.428962 6.406577 2.527029 7.063070 6.991162 2.214899 0.000000 4.027961 5.816226 4.974024 5.495881 6.326243 7.553786 4.960871 6.641027 6.962742 3.485973 5.662908 7.945440 6.514026 3.499608 5.406919 2.538129 1.398450 7.499885 6.409304 0.000000 4.027339 6.079710 5.425149 6.160234 7.352240 9.005767 5.187349 7.436972 7.378927 3.931710 5.273363 8.709400 7.720872 3.253302 6.134995 2.527943 1.400335 8.374162 7.832703 2.400633 0.000000 9.572827 6.687640 4.158416 4.479059 2.189279 1.383256 5.928022 4.683962 6.110824 6.526479 6.432072 4.047678 5.061870 8.038258 3.585207 8.850158 8.677684 1.366589 2.150766 8.156666 9.307392 0.000000 2.733815 6.935033 5.282114 6.281467 6.696341 7.763611 5.911090 7.535963 8.004264 4.550650 6.452042 8.710606 7.474417 4.688586 5.910020 3.825707 2.436399 7.724581 6.756791 1.394776 2.786572 8.309007 0.000000 2.735036 7.158781 5.713491 6.875709 7.682588 9.196218 6.103717 8.252420 8.371699 4.903185 6.108977 9.419267 8.556366 4.504644 6.589286 3.817454 2.436388 8.584695 8.132458 2.786541 1.392910 9.452557 2.425234 0.000000 1.770556 7.519947 5.633159 6.914106 7.363273 8.599122 6.407381 8.280507 8.637235 5.145163 6.636149 9.404508 8.428494 5.079695 6.471214 4.304286 2.793478 8.263304 7.620853 2.396342 2.396385 8.964466 1.389455 1.391362 0.000000 10.525119 2.087053 4.614651 2.748904 4.602198 6.387064 2.706875 2.185057 1.096237 4.158566 2.915908 2.606223 3.447799 4.892629 3.853277 6.340017 7.164337 5.241192 5.453996 7.627960 7.784230 6.263447 8.599978 8.739622 9.098092 0.000000 10.956560 2.047824 5.494218 3.260581 5.151362 6.588202 3.234936 2.196034 1.089368 4.288644 4.070333 3.007267 2.619303 4.955698 4.557079 6.187055 7.217113 6.033410 5.603846 7.584352 8.090497 6.809481 8.710179 9.157804 9.420227 1.783662 0.000000 5.800198 3.325628 2.488533 2.725899 4.051872 5.862519 2.138128 4.052783 4.330925 1.091033 2.838238 5.278247 4.450052 2.161718 2.791271 2.827579 2.772302 5.207140 4.611840 2.970156 3.478304 6.161830 3.788616 4.202477 4.316170 4.827756 5.165223 0.000000 7.056721 2.579816 3.626930 2.641084 4.328745 5.872570 2.125593 3.398675 3.598609 1.094622 3.480848 4.863256 3.298720 2.160993 3.304427 2.746719 3.362492 5.661798 4.559814 3.464227 4.484744 6.437698 4.619272 5.433581 5.469991 4.423160 4.141607 1.762647 0.000000 7.191340 3.365793 2.450642 2.905208 4.336471 6.535132 2.177283 4.163566 4.030899 2.784978 1.088259 4.924847 5.307287 3.344689 2.955432 4.625154 4.736906 4.989295 5.474927 5.328776 4.804316 6.283323 5.915076 5.442229 5.951242 3.881753 5.062192 2.623402 3.783123 0.000000 8.262650 2.594412 3.972904 3.435133 5.474890 7.649090 2.143160 4.254163 3.488635 2.873186 1.091108 5.198191 5.330513 2.833284 4.092485 4.326395 4.950438 6.254271 6.504266 5.835424 5.111220 7.514327 6.714522 6.088320 6.808283 3.305441 4.315778 3.310055 3.820392 1.775348 0.000000 8.913125 2.732122 3.309914 2.677240 4.374635 6.544224 2.170177 3.359083 2.884233 3.505865 1.091885 3.866419 4.754786 4.131952 3.201741 5.622198 6.090399 4.901565 5.561357 6.683780 6.343613 6.198750 7.433475 7.125626 7.620694 2.363306 3.885192 3.778742 4.283046 1.772114 1.770960 0.000000 11.611954 4.008768 5.301799 3.447256 4.021263 4.964032 4.406757 2.136490 2.651180 5.652857 5.034639 1.094078 2.842411 6.798624 4.173735 8.033136 8.698315 4.383313 4.444686 8.766540 9.514293 4.908626 9.616914 10.309470 10.341229 2.684543 2.764946 6.133218 5.516051 5.733686 5.735688 4.464981 0.000000 10.625906 4.504719 4.367937 3.010760 2.554076 3.217792 4.394740 2.191097 3.476025 5.422104 5.122238 1.089394 2.727638 6.808279 3.211016 7.893770 8.277945 2.843000 2.835168 8.107590 9.094357 3.190447 8.765193 9.693987 9.526338 3.679396 3.916039 5.618136 5.234691 5.532828 6.040309 4.705453 1.761265 0.000000 10.572234 3.900839 4.008294 2.716237 3.043032 4.494877 3.764025 2.177252 2.831423 5.118249 4.008255 1.092064 3.484273 6.332509 3.064890 7.643171 8.085635 3.170321 3.949056 8.188631 8.701888 4.069740 8.877302 9.357391 9.425243 2.516374 3.517985 5.360672 5.269127 4.489081 4.882130 3.314356 1.770687 1.776739 0.000000 9.313147 2.707785 4.690842 2.722771 4.105573 5.125319 3.120842 2.175891 2.710671 3.311295 4.601510 3.484969 1.091894 4.367753 3.720257 5.088324 5.860562 5.358433 3.990507 5.771852 7.019396 5.840352 6.845308 7.935152 7.840110 3.777701 2.765792 3.988208 2.534815 5.227778 5.094224 4.892567 3.798677 3.765712 4.325082 0.000000 10.880344 3.554813 5.569472 3.445667 4.389877 5.051789 4.188049 2.155077 2.776272 4.834590 5.446744 2.747174 1.093450 5.912238 4.406111 6.791143 7.583891 5.349879 4.228122 7.496505 8.683846 5.660245 8.503907 9.576578 9.477697 3.653815 2.474863 5.478337 4.224989 6.172352 6.006200 5.387242 2.619526 2.965298 3.786017 1.773300 0.000000 9.596703 3.923711 4.491420 2.845421 3.079179 3.537262 3.948179 2.183475 3.470453 4.325556 5.276170 2.818760 1.088870 5.669331 3.355492 6.386905 6.852653 4.181058 2.609524 6.506548 7.949866 4.358862 7.323853 8.643497 8.345235 4.315965 3.680299 4.652902 3.660405 5.722475 6.033939 5.363341 3.283059 2.576590 3.771877 1.773275 1.762811 0.000000 6.642533 3.453675 4.423462 4.258434 6.172979 8.164345 2.863020 5.296040 4.799911 2.166139 2.813803 6.583206 5.858770 1.094297 4.759762 2.160099 2.784631 7.217050 6.901615 3.921673 2.991563 8.332281 4.913543 4.199769 5.007091 5.086269 5.478980 2.482747 3.066897 2.879436 2.349669 3.868864 7.213195 7.238333 6.531980 5.239031 6.674502 6.424157 0.000000 7.851605 2.629875 5.128865 4.152353 6.336290 8.170462 2.774214 4.748252 4.046024 2.162877 3.354099 6.181851 5.009022 1.094083 5.046933 2.157160 3.472037 7.519284 6.867400 4.417283 4.193803 8.519086 5.682711 5.507649 6.120837 4.580236 4.424754 3.063619 2.538574 3.888891 2.893865 4.245075 6.613127 6.890036 6.370949 4.224298 5.650034 5.735187 1.760299 0.000000 6.537282 4.402302 5.646168 5.110592 6.739342 8.162312 4.187809 5.841666 5.694274 2.790921 5.116495 7.345019 5.581107 2.165503 5.664314 1.094566 2.142538 8.057224 6.875424 2.639019 3.404879 8.810365 4.026418 4.568953 4.794914 6.471459 6.031212 3.192337 2.535748 5.289501 4.977524 6.113700 7.904880 7.755817 7.724958 4.601079 6.341060 5.954316 3.060930 2.488078 0.000000 6.534380 4.958478 6.255259 5.953865 7.757048 9.430077 4.716657 6.804891 6.372676 3.482450 5.166957 8.270278 6.850254 2.156291 6.495578 1.094725 2.140143 8.976545 8.132729 3.326046 2.731009 9.897460 4.510443 4.085270 4.792122 6.939732 6.769043 3.820760 3.733109 5.266922 4.713771 6.211958 8.822881 8.822229 8.467107 5.935954 7.594130 7.347072 2.480465 2.433948 1.759741 0.000000 9.174678 5.828492 3.064176 3.731237 2.154935 3.318550 4.926595 4.255673 5.322485 5.804758 4.927153 3.628312 5.253652 7.174053 2.787392 8.226533 8.093732 1.077313 3.238676 7.900282 8.478555 2.242880 8.104931 8.675646 8.484993 5.146413 6.225549 5.434555 6.082898 4.686099 6.001984 4.522054 4.589800 3.323787 3.079803 5.957782 5.936716 4.968451 7.205414 7.658847 8.441166 9.176503 0.000000 8.195788 5.056904 3.647667 3.217402 2.145679 2.139114 4.450061 3.474875 4.909276 4.484640 5.594405 3.909955 3.040108 5.968542 2.836178 6.463677 6.441889 3.242011 1.077555 5.779899 7.420960 3.202856 6.225631 7.787429 7.229675 5.586604 5.448792 4.293209 3.960706 5.633221 6.506100 5.816234 4.741976 3.347277 4.507736 3.378555 3.892444 2.139014 6.600601 6.406650 6.144406 7.538472 4.216663 0.000000 4.875210 5.597312 5.085588 5.271964 6.067145 7.106309 4.893325 6.245757 6.659671 3.430639 5.855766 7.576881 5.890044 3.658381 5.283955 2.744791 2.152650 7.323175 5.957748 1.084982 3.388051 7.861244 2.141442 3.871480 3.376074 7.442620 7.180847 3.099238 3.069178 5.671654 6.096252 6.824097 8.345864 7.678490 7.956996 5.100895 6.828453 5.826665 4.332699 4.426022 2.408960 3.625860 7.848086 5.194135 0.000000 4.875308 6.077319 5.853578 6.453267 7.868468 9.669410 5.297009 7.684149 7.417834 4.204945 5.165635 8.953474 8.087254 3.226237 6.553997 2.726916 2.154406 8.857694 8.470292 3.387933 1.085332 9.886608 3.871865 2.140317 3.376919 7.726867 8.108427 3.932927 4.890812 4.762338 4.795782 6.217591 9.700417 9.450655 8.878365 7.385310 8.998322 8.441073 2.697933 4.018056 3.750863 2.587610 8.862701 8.106349 4.290920 0.000000 10.337616 7.684750 5.098418 5.501084 3.245135 2.155933 6.945347 5.629254 7.025893 7.587633 7.357954 4.810222 6.016733 9.092099 4.604845 9.913440 9.703071 2.201115 3.175991 9.158561 10.287822 1.079201 9.234304 10.366746 9.848560 7.098219 7.694792 7.201907 7.516367 7.181333 8.444607 7.043292 5.566532 3.914243 4.753238 6.846879 6.520709 5.301201 9.350371 9.572927 9.884574 10.959166 2.763091 4.191272 8.878785 10.868030 0.000000 2.872252 7.525535 5.612224 6.651889 6.742271 7.508572 6.501350 7.847222 8.486560 5.191649 7.155325 8.949500 7.657009 5.533374 6.170339 4.695346 3.417467 7.732957 6.614828 2.158595 3.869621 8.148580 1.083053 3.405543 2.152454 9.130486 9.172497 4.407801 5.101257 6.618774 7.526860 8.080272 9.872391 8.874329 9.176630 7.080938 8.679768 7.357933 5.852180 6.497619 4.713591 5.436793 8.214123 6.051854 2.471832 4.954905 9.026182 0.000000 2.873037 7.890855 6.320293 7.625670 8.404909 9.974558 6.812495 9.037660 9.096115 5.734791 6.603609 10.145371 9.455945 5.257611 7.291560 4.684308 3.418045 9.204366 8.950061 3.869693 2.157298 10.122142 3.405145 1.083160 2.153959 9.365788 9.917860 5.031521 6.368371 5.859541 6.518304 7.576467 11.044974 10.450065 9.989740 8.872755 10.476688 9.567019 4.768963 6.226608 5.521646 4.804752 9.192952 8.686274 4.954621 2.471051 10.994489 4.297833 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936427 0.1140655 0.0916282 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= 1.44D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.47D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78019962136 -1513.78019962 1 1.508077317833e+03 -8.309875089697e+03 2.905444695746e+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. PT1452.600S Tue Dec 7 14:43:26 2021 GINC-CIBELES2-330 PAULAPLA 07-Dec-2021 0 Wavefunction oxpoconazole CONF292 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7801996 RMSD=3.946e-09 Dipole=2.9275558,1.9352724,0.5365318 Quadrupole=1.9595951,-7.3645456,5.4049505,-2.7692993,3.6836952,-7.1376273 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0750824162 0.2589535376 0.0286081229 0 2.9105370558 1.5877156659 0.4033840924 0 0.2109885375 -1.5207652588 1.0567448892 0 2.1026319683 -0.5493047205 0.2232141682 0 1.5965417707 -2.8187052517 -0.228428343 0 1.7463178124 -4.4018852217 -1.7738281128 0 1.754641143 0.8237302782 0.7545767564 0 3.5127525982 -0.5592835075 -0.3109217591 0 4.0274677903 0.7026389885 0.3979039906 0 0.5601864395 1.3980674201 -0.0087385107 0 1.5895924053 0.8189294613 2.2759648855 0 4.3427774572 -1.7737045122 0.1030588835 0 3.5355236193 -0.3430905291 -1.8281715084 0 0.1988257548 2.835829428 0.3749642499 0 1.249115458 -1.5675963749 0.4079700942 0 -0.9153924641 3.4180276938 -0.5191982029 0 -2.2180762311 2.6591012344 -0.4109333261 0 1.8185188633 -4.0063201578 0.447528928 0 1.5423777617 -3.1207210285 -1.5637485278 0 -2.6171525338 1.7526863656 -1.3982590752 0 -3.0365634595 2.8115401652 0.715023743 0 1.9294314626 -4.9624415714 -0.522572022 0 -3.7938207002 1.0139924315 -1.2750431523 0 -4.2163616166 2.0852821072 0.8593325805 0 -4.5790445348 1.1903499263 -0.142388779 0 4.3555384958 0.4758484852 1.419017257 0 4.8411779562 1.1815430228 -0.1454636298 0 -0.2965322905 0.7430095089 0.1564444271 0 0.8086044838 1.3529207297 -1.0738428128 0 0.6508818244 0.3545651151 2.5717613442 0 1.6042565844 1.8510982724 2.6294193475 0 2.4124403863 0.2799115109 2.7498788483 0 5.3989368761 -1.5243519997 -0.0360734868 0 4.1302249168 -2.6526509262 -0.5044385147 0 4.1867294637 -2.0209638232 1.1552545558 0 2.9863427005 0.560403816 -2.1008088775 0 4.5717492193 -0.2318620101 -2.1590773951 0 3.1056706523 -1.1895495711 -2.3614363793 0 -0.129484938 2.8747436271 1.4181243317 0 1.082700552 3.4752540917 0.2917818277 0 -0.5777111271 3.419666106 -1.5603727082 0 -1.0790088083 4.462310284 -0.2343709632 0 1.8908887054 -4.0408416573 1.5218539843 0 1.3254567794 -2.3742739785 -2.3099975782 0 -2.0011694699 1.614678536 -2.2807020129 0 -2.7506065611 3.5092114793 1.4956833718 0 2.129740921 -6.0153353929 -0.3962165661 0 -4.0901022176 0.3140905709 -2.0466372566 0 -4.8419972117 2.2148441621 1.7339923962 Gaussian 16 7-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/CONF292/ #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 CONF292 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 2382.6368069500 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 -0.0609299312 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.091063 0.000000 6.613558 4.168584 0.000000 8.219864 2.291730 2.284037 0.000000 8.269938 4.641370 2.292613 2.368604 0.000000 9.281514 6.478501 4.320906 4.354023 2.217465 0.000000 7.883564 1.429372 2.823266 1.512835 3.776060 5.805166 0.000000 9.628675 2.341474 3.700892 1.507926 2.963723 4.475039 2.477695 0.000000 10.119029 1.425105 4.465771 2.302797 4.324530 5.998019 2.303827 1.536169 0.000000 6.732441 2.393733 3.126784 2.495035 4.347812 6.177532 1.529456 3.555304 3.559637 0.000000 8.006961 2.417123 2.976780 2.519734 4.416381 6.609258 1.530322 3.505709 3.079590 2.571954 0.000000 10.614568 3.666150 4.247961 2.555747 2.956978 4.143868 3.724190 1.528116 2.513689 4.937675 4.361571 0.000000 9.806826 3.016366 4.556555 2.510754 3.528101 4.435992 3.347178 1.532744 2.508181 3.898025 4.688377 2.535343 0.000000 6.791331 2.985293 4.409636 3.886726 5.855891 7.706916 2.571616 4.793677 4.382867 1.531329 3.100955 6.204359 5.108120 0.000000 7.558047 3.565997 1.225075 1.341470 1.446023 3.611184 2.468630 2.580224 3.587940 3.073017 3.049727 3.115477 3.424530 4.527069 0.000000 6.074722 4.340384 5.305093 5.039779 6.729874 8.355228 3.934712 5.955741 5.713692 2.553065 4.565435 7.415500 5.972443 1.542713 5.513727 0.000000 4.564034 5.302231 5.052298 5.418905 6.677648 8.211664 4.528740 6.573462 6.594603 3.077452 5.010389 7.934655 6.642713 2.547603 5.527838 1.511514 0.000000 8.982037 5.699797 3.022132 3.475916 1.384421 2.257457 4.840222 3.915065 5.201559 5.567673 5.165135 3.387494 4.641785 7.031620 2.504627 7.970557 7.839573 0.000000 8.484309 5.283072 3.346557 3.181085 1.370119 1.314194 4.580217 3.465965 4.964054 4.878750 5.501497 3.526321 3.428962 6.406577 2.527029 7.063070 6.991162 2.214899 0.000000 4.027961 5.816226 4.974024 5.495881 6.326243 7.553786 4.960871 6.641027 6.962742 3.485973 5.662908 7.945440 6.514026 3.499608 5.406919 2.538129 1.398450 7.499885 6.409304 0.000000 4.027339 6.079710 5.425149 6.160234 7.352240 9.005767 5.187349 7.436972 7.378927 3.931710 5.273363 8.709400 7.720872 3.253302 6.134995 2.527943 1.400335 8.374162 7.832703 2.400633 0.000000 9.572827 6.687640 4.158416 4.479059 2.189279 1.383256 5.928022 4.683962 6.110824 6.526479 6.432072 4.047678 5.061870 8.038258 3.585207 8.850158 8.677684 1.366589 2.150766 8.156666 9.307392 0.000000 2.733815 6.935033 5.282114 6.281467 6.696341 7.763611 5.911090 7.535963 8.004264 4.550650 6.452042 8.710606 7.474417 4.688586 5.910020 3.825707 2.436399 7.724581 6.756791 1.394776 2.786572 8.309007 0.000000 2.735036 7.158781 5.713491 6.875709 7.682588 9.196218 6.103717 8.252420 8.371699 4.903185 6.108977 9.419267 8.556366 4.504644 6.589286 3.817454 2.436388 8.584695 8.132458 2.786541 1.392910 9.452557 2.425234 0.000000 1.770556 7.519947 5.633159 6.914106 7.363273 8.599122 6.407381 8.280507 8.637235 5.145163 6.636149 9.404508 8.428494 5.079695 6.471214 4.304286 2.793478 8.263304 7.620853 2.396342 2.396385 8.964466 1.389455 1.391362 0.000000 10.525119 2.087053 4.614651 2.748904 4.602198 6.387064 2.706875 2.185057 1.096237 4.158566 2.915908 2.606223 3.447799 4.892629 3.853277 6.340017 7.164337 5.241192 5.453996 7.627960 7.784230 6.263447 8.599978 8.739622 9.098092 0.000000 10.956560 2.047824 5.494218 3.260581 5.151362 6.588202 3.234936 2.196034 1.089368 4.288644 4.070333 3.007267 2.619303 4.955698 4.557079 6.187055 7.217113 6.033410 5.603846 7.584352 8.090497 6.809481 8.710179 9.157804 9.420227 1.783662 0.000000 5.800198 3.325628 2.488533 2.725899 4.051872 5.862519 2.138128 4.052783 4.330925 1.091033 2.838238 5.278247 4.450052 2.161718 2.791271 2.827579 2.772302 5.207140 4.611840 2.970156 3.478304 6.161830 3.788616 4.202477 4.316170 4.827756 5.165223 0.000000 7.056721 2.579816 3.626930 2.641084 4.328745 5.872570 2.125593 3.398675 3.598609 1.094622 3.480848 4.863256 3.298720 2.160993 3.304427 2.746719 3.362492 5.661798 4.559814 3.464227 4.484744 6.437698 4.619272 5.433581 5.469991 4.423160 4.141607 1.762647 0.000000 7.191340 3.365793 2.450642 2.905208 4.336471 6.535132 2.177283 4.163566 4.030899 2.784978 1.088259 4.924847 5.307287 3.344689 2.955432 4.625154 4.736906 4.989295 5.474927 5.328776 4.804316 6.283323 5.915076 5.442229 5.951242 3.881753 5.062192 2.623402 3.783123 0.000000 8.262650 2.594412 3.972904 3.435133 5.474890 7.649090 2.143160 4.254163 3.488635 2.873186 1.091108 5.198191 5.330513 2.833284 4.092485 4.326395 4.950438 6.254271 6.504266 5.835424 5.111220 7.514327 6.714522 6.088320 6.808283 3.305441 4.315778 3.310055 3.820392 1.775348 0.000000 8.913125 2.732122 3.309914 2.677240 4.374635 6.544224 2.170177 3.359083 2.884233 3.505865 1.091885 3.866419 4.754786 4.131952 3.201741 5.622198 6.090399 4.901565 5.561357 6.683780 6.343613 6.198750 7.433475 7.125626 7.620694 2.363306 3.885192 3.778742 4.283046 1.772114 1.770960 0.000000 11.611954 4.008768 5.301799 3.447256 4.021263 4.964032 4.406757 2.136490 2.651180 5.652857 5.034639 1.094078 2.842411 6.798624 4.173735 8.033136 8.698315 4.383313 4.444686 8.766540 9.514293 4.908626 9.616914 10.309470 10.341229 2.684543 2.764946 6.133218 5.516051 5.733686 5.735688 4.464981 0.000000 10.625906 4.504719 4.367937 3.010760 2.554076 3.217792 4.394740 2.191097 3.476025 5.422104 5.122238 1.089394 2.727638 6.808279 3.211016 7.893770 8.277945 2.843000 2.835168 8.107590 9.094357 3.190447 8.765193 9.693987 9.526338 3.679396 3.916039 5.618136 5.234691 5.532828 6.040309 4.705453 1.761265 0.000000 10.572234 3.900839 4.008294 2.716237 3.043032 4.494877 3.764025 2.177252 2.831423 5.118249 4.008255 1.092064 3.484273 6.332509 3.064890 7.643171 8.085635 3.170321 3.949056 8.188631 8.701888 4.069740 8.877302 9.357391 9.425243 2.516374 3.517985 5.360672 5.269127 4.489081 4.882130 3.314356 1.770687 1.776739 0.000000 9.313147 2.707785 4.690842 2.722771 4.105573 5.125319 3.120842 2.175891 2.710671 3.311295 4.601510 3.484969 1.091894 4.367753 3.720257 5.088324 5.860562 5.358433 3.990507 5.771852 7.019396 5.840352 6.845308 7.935152 7.840110 3.777701 2.765792 3.988208 2.534815 5.227778 5.094224 4.892567 3.798677 3.765712 4.325082 0.000000 10.880344 3.554813 5.569472 3.445667 4.389877 5.051789 4.188049 2.155077 2.776272 4.834590 5.446744 2.747174 1.093450 5.912238 4.406111 6.791143 7.583891 5.349879 4.228122 7.496505 8.683846 5.660245 8.503907 9.576578 9.477697 3.653815 2.474863 5.478337 4.224989 6.172352 6.006200 5.387242 2.619526 2.965298 3.786017 1.773300 0.000000 9.596703 3.923711 4.491420 2.845421 3.079179 3.537262 3.948179 2.183475 3.470453 4.325556 5.276170 2.818760 1.088870 5.669331 3.355492 6.386905 6.852653 4.181058 2.609524 6.506548 7.949866 4.358862 7.323853 8.643497 8.345235 4.315965 3.680299 4.652902 3.660405 5.722475 6.033939 5.363341 3.283059 2.576590 3.771877 1.773275 1.762811 0.000000 6.642533 3.453675 4.423462 4.258434 6.172979 8.164345 2.863020 5.296040 4.799911 2.166139 2.813803 6.583206 5.858770 1.094297 4.759762 2.160099 2.784631 7.217050 6.901615 3.921673 2.991563 8.332281 4.913543 4.199769 5.007091 5.086269 5.478980 2.482747 3.066897 2.879436 2.349669 3.868864 7.213195 7.238333 6.531980 5.239031 6.674502 6.424157 0.000000 7.851605 2.629875 5.128865 4.152353 6.336290 8.170462 2.774214 4.748252 4.046024 2.162877 3.354099 6.181851 5.009022 1.094083 5.046933 2.157160 3.472037 7.519284 6.867400 4.417283 4.193803 8.519086 5.682711 5.507649 6.120837 4.580236 4.424754 3.063619 2.538574 3.888891 2.893865 4.245075 6.613127 6.890036 6.370949 4.224298 5.650034 5.735187 1.760299 0.000000 6.537282 4.402302 5.646168 5.110592 6.739342 8.162312 4.187809 5.841666 5.694274 2.790921 5.116495 7.345019 5.581107 2.165503 5.664314 1.094566 2.142538 8.057224 6.875424 2.639019 3.404879 8.810365 4.026418 4.568953 4.794914 6.471459 6.031212 3.192337 2.535748 5.289501 4.977524 6.113700 7.904880 7.755817 7.724958 4.601079 6.341060 5.954316 3.060930 2.488078 0.000000 6.534380 4.958478 6.255259 5.953865 7.757048 9.430077 4.716657 6.804891 6.372676 3.482450 5.166957 8.270278 6.850254 2.156291 6.495578 1.094725 2.140143 8.976545 8.132729 3.326046 2.731009 9.897460 4.510443 4.085270 4.792122 6.939732 6.769043 3.820760 3.733109 5.266922 4.713771 6.211958 8.822881 8.822229 8.467107 5.935954 7.594130 7.347072 2.480465 2.433948 1.759741 0.000000 9.174678 5.828492 3.064176 3.731237 2.154935 3.318550 4.926595 4.255673 5.322485 5.804758 4.927153 3.628312 5.253652 7.174053 2.787392 8.226533 8.093732 1.077313 3.238676 7.900282 8.478555 2.242880 8.104931 8.675646 8.484993 5.146413 6.225549 5.434555 6.082898 4.686099 6.001984 4.522054 4.589800 3.323787 3.079803 5.957782 5.936716 4.968451 7.205414 7.658847 8.441166 9.176503 0.000000 8.195788 5.056904 3.647667 3.217402 2.145679 2.139114 4.450061 3.474875 4.909276 4.484640 5.594405 3.909955 3.040108 5.968542 2.836178 6.463677 6.441889 3.242011 1.077555 5.779899 7.420960 3.202856 6.225631 7.787429 7.229675 5.586604 5.448792 4.293209 3.960706 5.633221 6.506100 5.816234 4.741976 3.347277 4.507736 3.378555 3.892444 2.139014 6.600601 6.406650 6.144406 7.538472 4.216663 0.000000 4.875210 5.597312 5.085588 5.271964 6.067145 7.106309 4.893325 6.245757 6.659671 3.430639 5.855766 7.576881 5.890044 3.658381 5.283955 2.744791 2.152650 7.323175 5.957748 1.084982 3.388051 7.861244 2.141442 3.871480 3.376074 7.442620 7.180847 3.099238 3.069178 5.671654 6.096252 6.824097 8.345864 7.678490 7.956996 5.100895 6.828453 5.826665 4.332699 4.426022 2.408960 3.625860 7.848086 5.194135 0.000000 4.875308 6.077319 5.853578 6.453267 7.868468 9.669410 5.297009 7.684149 7.417834 4.204945 5.165635 8.953474 8.087254 3.226237 6.553997 2.726916 2.154406 8.857694 8.470292 3.387933 1.085332 9.886608 3.871865 2.140317 3.376919 7.726867 8.108427 3.932927 4.890812 4.762338 4.795782 6.217591 9.700417 9.450655 8.878365 7.385310 8.998322 8.441073 2.697933 4.018056 3.750863 2.587610 8.862701 8.106349 4.290920 0.000000 10.337616 7.684750 5.098418 5.501084 3.245135 2.155933 6.945347 5.629254 7.025893 7.587633 7.357954 4.810222 6.016733 9.092099 4.604845 9.913440 9.703071 2.201115 3.175991 9.158561 10.287822 1.079201 9.234304 10.366746 9.848560 7.098219 7.694792 7.201907 7.516367 7.181333 8.444607 7.043292 5.566532 3.914243 4.753238 6.846879 6.520709 5.301201 9.350371 9.572927 9.884574 10.959166 2.763091 4.191272 8.878785 10.868030 0.000000 2.872252 7.525535 5.612224 6.651889 6.742271 7.508572 6.501350 7.847222 8.486560 5.191649 7.155325 8.949500 7.657009 5.533374 6.170339 4.695346 3.417467 7.732957 6.614828 2.158595 3.869621 8.148580 1.083053 3.405543 2.152454 9.130486 9.172497 4.407801 5.101257 6.618774 7.526860 8.080272 9.872391 8.874329 9.176630 7.080938 8.679768 7.357933 5.852180 6.497619 4.713591 5.436793 8.214123 6.051854 2.471832 4.954905 9.026182 0.000000 2.873037 7.890855 6.320293 7.625670 8.404909 9.974558 6.812495 9.037660 9.096115 5.734791 6.603609 10.145371 9.455945 5.257611 7.291560 4.684308 3.418045 9.204366 8.950061 3.869693 2.157298 10.122142 3.405145 1.083160 2.153959 9.365788 9.917860 5.031521 6.368371 5.859541 6.518304 7.576467 11.044974 10.450065 9.989740 8.872755 10.476688 9.567019 4.768963 6.226608 5.521646 4.804752 9.192952 8.686274 4.954621 2.471051 10.994489 4.297833 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936427 0.1140655 0.0916282 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= 1.44D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.47D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78019962135 -1513.78019962 1 1.508077317833e+03 -8.309875089697e+03 2.905444695746e+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 5.0850 243.82 0.0091 0.000 93 98 -0.19136 94 97 0.12836 94 98 -0.25609 96 97 0.56667 96 98 0.21172 -1513.59332894 2 Singlet-A 5.3908 229.99 0.0205 0.000 95 98 0.21207 95 99 0.64477 95 101 -0.14898 3 Singlet-A 5.5755 222.38 0.1825 0.000 93 97 0.12667 94 97 0.20941 96 97 -0.24817 96 98 0.60148 4 Singlet-A 5.6487 219.49 0.0003 0.000 95 97 0.70598 5 Singlet-A 5.7055 217.31 0.0065 0.000 91 99 -0.23220 96 99 0.63095 6 Singlet-A 5.7328 216.27 0.0008 0.000 95 98 0.67133 95 99 -0.20699 7 Singlet-A 5.7410 215.96 0.0068 0.000 89 99 0.15110 91 98 0.14287 91 99 0.52909 91 101 -0.13195 92 99 -0.16654 93 99 -0.10301 96 99 0.28045 8 Singlet-A 5.8125 213.31 0.0023 0.000 96 100 0.48334 96 101 0.19259 96 102 0.41580 96 105 -0.12709 9 Singlet-A 6.0729 204.16 0.0185 0.000 93 98 0.16060 93 99 0.22092 94 97 -0.10600 94 98 -0.13404 94 99 -0.22534 96 100 -0.31184 96 102 0.37281 96 103 0.27989 10 Singlet-A 6.0823 203.84 0.0304 0.000 91 99 -0.11767 93 98 -0.22065 93 99 -0.30090 94 98 0.21598 94 99 0.31507 96 100 -0.21910 96 102 0.26868 96 103 0.19745 PT74682.700S Tue Dec 7 15:35:32 2021 GINC-CIBELES2-330 PAULAPLA 07-Dec-2021 0 Electronic spectrum oxpoconazole CONF292 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7801996 RMSD=3.995e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0750824162 0.2589535376 0.0286081229 0 2.9105370558 1.5877156659 0.4033840924 0 0.2109885375 -1.5207652588 1.0567448892 0 2.1026319683 -0.5493047205 0.2232141682 0 1.5965417707 -2.8187052517 -0.228428343 0 1.7463178124 -4.4018852217 -1.7738281128 0 1.754641143 0.8237302782 0.7545767564 0 3.5127525982 -0.5592835075 -0.3109217591 0 4.0274677903 0.7026389885 0.3979039906 0 0.5601864395 1.3980674201 -0.0087385107 0 1.5895924053 0.8189294613 2.2759648855 0 4.3427774572 -1.7737045122 0.1030588835 0 3.5355236193 -0.3430905291 -1.8281715084 0 0.1988257548 2.835829428 0.3749642499 0 1.249115458 -1.5675963749 0.4079700942 0 -0.9153924641 3.4180276938 -0.5191982029 0 -2.2180762311 2.6591012344 -0.4109333261 0 1.8185188633 -4.0063201578 0.447528928 0 1.5423777617 -3.1207210285 -1.5637485278 0 -2.6171525338 1.7526863656 -1.3982590752 0 -3.0365634595 2.8115401652 0.715023743 0 1.9294314626 -4.9624415714 -0.522572022 0 -3.7938207002 1.0139924315 -1.2750431523 0 -4.2163616166 2.0852821072 0.8593325805 0 -4.5790445348 1.1903499263 -0.142388779 0 4.3555384958 0.4758484852 1.419017257 0 4.8411779562 1.1815430228 -0.1454636298 0 -0.2965322905 0.7430095089 0.1564444271 0 0.8086044838 1.3529207297 -1.0738428128 0 0.6508818244 0.3545651151 2.5717613442 0 1.6042565844 1.8510982724 2.6294193475 0 2.4124403863 0.2799115109 2.7498788483 0 5.3989368761 -1.5243519997 -0.0360734868 0 4.1302249168 -2.6526509262 -0.5044385147 0 4.1867294637 -2.0209638232 1.1552545558 0 2.9863427005 0.560403816 -2.1008088775 0 4.5717492193 -0.2318620101 -2.1590773951 0 3.1056706523 -1.1895495711 -2.3614363793 0 -0.129484938 2.8747436271 1.4181243317 0 1.082700552 3.4752540917 0.2917818277 0 -0.5777111271 3.419666106 -1.5603727082 0 -1.0790088083 4.462310284 -0.2343709632 0 1.8908887054 -4.0408416573 1.5218539843 0 1.3254567794 -2.3742739785 -2.3099975782 0 -2.0011694699 1.614678536 -2.2807020129 0 -2.7506065611 3.5092114793 1.4956833718 0 2.129740921 -6.0153353929 -0.3962165661 0 -4.0901022176 0.3140905709 -2.0466372566 0 -4.8419972117 2.2148441621 1.7339923962 Gaussian 16 7-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/CONF292/ #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 CONF292 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 2382.6368069500 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 -0.0609299312 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.091063 0.000000 6.613558 4.168584 0.000000 8.219864 2.291730 2.284037 0.000000 8.269938 4.641370 2.292613 2.368604 0.000000 9.281514 6.478501 4.320906 4.354023 2.217465 0.000000 7.883564 1.429372 2.823266 1.512835 3.776060 5.805166 0.000000 9.628675 2.341474 3.700892 1.507926 2.963723 4.475039 2.477695 0.000000 10.119029 1.425105 4.465771 2.302797 4.324530 5.998019 2.303827 1.536169 0.000000 6.732441 2.393733 3.126784 2.495035 4.347812 6.177532 1.529456 3.555304 3.559637 0.000000 8.006961 2.417123 2.976780 2.519734 4.416381 6.609258 1.530322 3.505709 3.079590 2.571954 0.000000 10.614568 3.666150 4.247961 2.555747 2.956978 4.143868 3.724190 1.528116 2.513689 4.937675 4.361571 0.000000 9.806826 3.016366 4.556555 2.510754 3.528101 4.435992 3.347178 1.532744 2.508181 3.898025 4.688377 2.535343 0.000000 6.791331 2.985293 4.409636 3.886726 5.855891 7.706916 2.571616 4.793677 4.382867 1.531329 3.100955 6.204359 5.108120 0.000000 7.558047 3.565997 1.225075 1.341470 1.446023 3.611184 2.468630 2.580224 3.587940 3.073017 3.049727 3.115477 3.424530 4.527069 0.000000 6.074722 4.340384 5.305093 5.039779 6.729874 8.355228 3.934712 5.955741 5.713692 2.553065 4.565435 7.415500 5.972443 1.542713 5.513727 0.000000 4.564034 5.302231 5.052298 5.418905 6.677648 8.211664 4.528740 6.573462 6.594603 3.077452 5.010389 7.934655 6.642713 2.547603 5.527838 1.511514 0.000000 8.982037 5.699797 3.022132 3.475916 1.384421 2.257457 4.840222 3.915065 5.201559 5.567673 5.165135 3.387494 4.641785 7.031620 2.504627 7.970557 7.839573 0.000000 8.484309 5.283072 3.346557 3.181085 1.370119 1.314194 4.580217 3.465965 4.964054 4.878750 5.501497 3.526321 3.428962 6.406577 2.527029 7.063070 6.991162 2.214899 0.000000 4.027961 5.816226 4.974024 5.495881 6.326243 7.553786 4.960871 6.641027 6.962742 3.485973 5.662908 7.945440 6.514026 3.499608 5.406919 2.538129 1.398450 7.499885 6.409304 0.000000 4.027339 6.079710 5.425149 6.160234 7.352240 9.005767 5.187349 7.436972 7.378927 3.931710 5.273363 8.709400 7.720872 3.253302 6.134995 2.527943 1.400335 8.374162 7.832703 2.400633 0.000000 9.572827 6.687640 4.158416 4.479059 2.189279 1.383256 5.928022 4.683962 6.110824 6.526479 6.432072 4.047678 5.061870 8.038258 3.585207 8.850158 8.677684 1.366589 2.150766 8.156666 9.307392 0.000000 2.733815 6.935033 5.282114 6.281467 6.696341 7.763611 5.911090 7.535963 8.004264 4.550650 6.452042 8.710606 7.474417 4.688586 5.910020 3.825707 2.436399 7.724581 6.756791 1.394776 2.786572 8.309007 0.000000 2.735036 7.158781 5.713491 6.875709 7.682588 9.196218 6.103717 8.252420 8.371699 4.903185 6.108977 9.419267 8.556366 4.504644 6.589286 3.817454 2.436388 8.584695 8.132458 2.786541 1.392910 9.452557 2.425234 0.000000 1.770556 7.519947 5.633159 6.914106 7.363273 8.599122 6.407381 8.280507 8.637235 5.145163 6.636149 9.404508 8.428494 5.079695 6.471214 4.304286 2.793478 8.263304 7.620853 2.396342 2.396385 8.964466 1.389455 1.391362 0.000000 10.525119 2.087053 4.614651 2.748904 4.602198 6.387064 2.706875 2.185057 1.096237 4.158566 2.915908 2.606223 3.447799 4.892629 3.853277 6.340017 7.164337 5.241192 5.453996 7.627960 7.784230 6.263447 8.599978 8.739622 9.098092 0.000000 10.956560 2.047824 5.494218 3.260581 5.151362 6.588202 3.234936 2.196034 1.089368 4.288644 4.070333 3.007267 2.619303 4.955698 4.557079 6.187055 7.217113 6.033410 5.603846 7.584352 8.090497 6.809481 8.710179 9.157804 9.420227 1.783662 0.000000 5.800198 3.325628 2.488533 2.725899 4.051872 5.862519 2.138128 4.052783 4.330925 1.091033 2.838238 5.278247 4.450052 2.161718 2.791271 2.827579 2.772302 5.207140 4.611840 2.970156 3.478304 6.161830 3.788616 4.202477 4.316170 4.827756 5.165223 0.000000 7.056721 2.579816 3.626930 2.641084 4.328745 5.872570 2.125593 3.398675 3.598609 1.094622 3.480848 4.863256 3.298720 2.160993 3.304427 2.746719 3.362492 5.661798 4.559814 3.464227 4.484744 6.437698 4.619272 5.433581 5.469991 4.423160 4.141607 1.762647 0.000000 7.191340 3.365793 2.450642 2.905208 4.336471 6.535132 2.177283 4.163566 4.030899 2.784978 1.088259 4.924847 5.307287 3.344689 2.955432 4.625154 4.736906 4.989295 5.474927 5.328776 4.804316 6.283323 5.915076 5.442229 5.951242 3.881753 5.062192 2.623402 3.783123 0.000000 8.262650 2.594412 3.972904 3.435133 5.474890 7.649090 2.143160 4.254163 3.488635 2.873186 1.091108 5.198191 5.330513 2.833284 4.092485 4.326395 4.950438 6.254271 6.504266 5.835424 5.111220 7.514327 6.714522 6.088320 6.808283 3.305441 4.315778 3.310055 3.820392 1.775348 0.000000 8.913125 2.732122 3.309914 2.677240 4.374635 6.544224 2.170177 3.359083 2.884233 3.505865 1.091885 3.866419 4.754786 4.131952 3.201741 5.622198 6.090399 4.901565 5.561357 6.683780 6.343613 6.198750 7.433475 7.125626 7.620694 2.363306 3.885192 3.778742 4.283046 1.772114 1.770960 0.000000 11.611954 4.008768 5.301799 3.447256 4.021263 4.964032 4.406757 2.136490 2.651180 5.652857 5.034639 1.094078 2.842411 6.798624 4.173735 8.033136 8.698315 4.383313 4.444686 8.766540 9.514293 4.908626 9.616914 10.309470 10.341229 2.684543 2.764946 6.133218 5.516051 5.733686 5.735688 4.464981 0.000000 10.625906 4.504719 4.367937 3.010760 2.554076 3.217792 4.394740 2.191097 3.476025 5.422104 5.122238 1.089394 2.727638 6.808279 3.211016 7.893770 8.277945 2.843000 2.835168 8.107590 9.094357 3.190447 8.765193 9.693987 9.526338 3.679396 3.916039 5.618136 5.234691 5.532828 6.040309 4.705453 1.761265 0.000000 10.572234 3.900839 4.008294 2.716237 3.043032 4.494877 3.764025 2.177252 2.831423 5.118249 4.008255 1.092064 3.484273 6.332509 3.064890 7.643171 8.085635 3.170321 3.949056 8.188631 8.701888 4.069740 8.877302 9.357391 9.425243 2.516374 3.517985 5.360672 5.269127 4.489081 4.882130 3.314356 1.770687 1.776739 0.000000 9.313147 2.707785 4.690842 2.722771 4.105573 5.125319 3.120842 2.175891 2.710671 3.311295 4.601510 3.484969 1.091894 4.367753 3.720257 5.088324 5.860562 5.358433 3.990507 5.771852 7.019396 5.840352 6.845308 7.935152 7.840110 3.777701 2.765792 3.988208 2.534815 5.227778 5.094224 4.892567 3.798677 3.765712 4.325082 0.000000 10.880344 3.554813 5.569472 3.445667 4.389877 5.051789 4.188049 2.155077 2.776272 4.834590 5.446744 2.747174 1.093450 5.912238 4.406111 6.791143 7.583891 5.349879 4.228122 7.496505 8.683846 5.660245 8.503907 9.576578 9.477697 3.653815 2.474863 5.478337 4.224989 6.172352 6.006200 5.387242 2.619526 2.965298 3.786017 1.773300 0.000000 9.596703 3.923711 4.491420 2.845421 3.079179 3.537262 3.948179 2.183475 3.470453 4.325556 5.276170 2.818760 1.088870 5.669331 3.355492 6.386905 6.852653 4.181058 2.609524 6.506548 7.949866 4.358862 7.323853 8.643497 8.345235 4.315965 3.680299 4.652902 3.660405 5.722475 6.033939 5.363341 3.283059 2.576590 3.771877 1.773275 1.762811 0.000000 6.642533 3.453675 4.423462 4.258434 6.172979 8.164345 2.863020 5.296040 4.799911 2.166139 2.813803 6.583206 5.858770 1.094297 4.759762 2.160099 2.784631 7.217050 6.901615 3.921673 2.991563 8.332281 4.913543 4.199769 5.007091 5.086269 5.478980 2.482747 3.066897 2.879436 2.349669 3.868864 7.213195 7.238333 6.531980 5.239031 6.674502 6.424157 0.000000 7.851605 2.629875 5.128865 4.152353 6.336290 8.170462 2.774214 4.748252 4.046024 2.162877 3.354099 6.181851 5.009022 1.094083 5.046933 2.157160 3.472037 7.519284 6.867400 4.417283 4.193803 8.519086 5.682711 5.507649 6.120837 4.580236 4.424754 3.063619 2.538574 3.888891 2.893865 4.245075 6.613127 6.890036 6.370949 4.224298 5.650034 5.735187 1.760299 0.000000 6.537282 4.402302 5.646168 5.110592 6.739342 8.162312 4.187809 5.841666 5.694274 2.790921 5.116495 7.345019 5.581107 2.165503 5.664314 1.094566 2.142538 8.057224 6.875424 2.639019 3.404879 8.810365 4.026418 4.568953 4.794914 6.471459 6.031212 3.192337 2.535748 5.289501 4.977524 6.113700 7.904880 7.755817 7.724958 4.601079 6.341060 5.954316 3.060930 2.488078 0.000000 6.534380 4.958478 6.255259 5.953865 7.757048 9.430077 4.716657 6.804891 6.372676 3.482450 5.166957 8.270278 6.850254 2.156291 6.495578 1.094725 2.140143 8.976545 8.132729 3.326046 2.731009 9.897460 4.510443 4.085270 4.792122 6.939732 6.769043 3.820760 3.733109 5.266922 4.713771 6.211958 8.822881 8.822229 8.467107 5.935954 7.594130 7.347072 2.480465 2.433948 1.759741 0.000000 9.174678 5.828492 3.064176 3.731237 2.154935 3.318550 4.926595 4.255673 5.322485 5.804758 4.927153 3.628312 5.253652 7.174053 2.787392 8.226533 8.093732 1.077313 3.238676 7.900282 8.478555 2.242880 8.104931 8.675646 8.484993 5.146413 6.225549 5.434555 6.082898 4.686099 6.001984 4.522054 4.589800 3.323787 3.079803 5.957782 5.936716 4.968451 7.205414 7.658847 8.441166 9.176503 0.000000 8.195788 5.056904 3.647667 3.217402 2.145679 2.139114 4.450061 3.474875 4.909276 4.484640 5.594405 3.909955 3.040108 5.968542 2.836178 6.463677 6.441889 3.242011 1.077555 5.779899 7.420960 3.202856 6.225631 7.787429 7.229675 5.586604 5.448792 4.293209 3.960706 5.633221 6.506100 5.816234 4.741976 3.347277 4.507736 3.378555 3.892444 2.139014 6.600601 6.406650 6.144406 7.538472 4.216663 0.000000 4.875210 5.597312 5.085588 5.271964 6.067145 7.106309 4.893325 6.245757 6.659671 3.430639 5.855766 7.576881 5.890044 3.658381 5.283955 2.744791 2.152650 7.323175 5.957748 1.084982 3.388051 7.861244 2.141442 3.871480 3.376074 7.442620 7.180847 3.099238 3.069178 5.671654 6.096252 6.824097 8.345864 7.678490 7.956996 5.100895 6.828453 5.826665 4.332699 4.426022 2.408960 3.625860 7.848086 5.194135 0.000000 4.875308 6.077319 5.853578 6.453267 7.868468 9.669410 5.297009 7.684149 7.417834 4.204945 5.165635 8.953474 8.087254 3.226237 6.553997 2.726916 2.154406 8.857694 8.470292 3.387933 1.085332 9.886608 3.871865 2.140317 3.376919 7.726867 8.108427 3.932927 4.890812 4.762338 4.795782 6.217591 9.700417 9.450655 8.878365 7.385310 8.998322 8.441073 2.697933 4.018056 3.750863 2.587610 8.862701 8.106349 4.290920 0.000000 10.337616 7.684750 5.098418 5.501084 3.245135 2.155933 6.945347 5.629254 7.025893 7.587633 7.357954 4.810222 6.016733 9.092099 4.604845 9.913440 9.703071 2.201115 3.175991 9.158561 10.287822 1.079201 9.234304 10.366746 9.848560 7.098219 7.694792 7.201907 7.516367 7.181333 8.444607 7.043292 5.566532 3.914243 4.753238 6.846879 6.520709 5.301201 9.350371 9.572927 9.884574 10.959166 2.763091 4.191272 8.878785 10.868030 0.000000 2.872252 7.525535 5.612224 6.651889 6.742271 7.508572 6.501350 7.847222 8.486560 5.191649 7.155325 8.949500 7.657009 5.533374 6.170339 4.695346 3.417467 7.732957 6.614828 2.158595 3.869621 8.148580 1.083053 3.405543 2.152454 9.130486 9.172497 4.407801 5.101257 6.618774 7.526860 8.080272 9.872391 8.874329 9.176630 7.080938 8.679768 7.357933 5.852180 6.497619 4.713591 5.436793 8.214123 6.051854 2.471832 4.954905 9.026182 0.000000 2.873037 7.890855 6.320293 7.625670 8.404909 9.974558 6.812495 9.037660 9.096115 5.734791 6.603609 10.145371 9.455945 5.257611 7.291560 4.684308 3.418045 9.204366 8.950061 3.869693 2.157298 10.122142 3.405145 1.083160 2.153959 9.365788 9.917860 5.031521 6.368371 5.859541 6.518304 7.576467 11.044974 10.450065 9.989740 8.872755 10.476688 9.567019 4.768963 6.226608 5.521646 4.804752 9.192952 8.686274 4.954621 2.471051 10.994489 4.297833 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936427 0.1140655 0.0916282 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= 1.01D-06 NBF= 1199 NBsUse= 1198 1.00D-06 EigRej= 3.42D-07 NBFU= 1198 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= 1325 1325 1325 1325 1325 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78655241583 -1513.85479163422 -0.068239218387 -1513.85472688340 0.000064750824 -1513.85511150186 -0.000384618468 -1513.85516140258 -0.000049900711 -1513.85516628307 -0.000004880497 -1513.85516690797 -0.000000624899 -1513.85516695018 -0.000000042210 -1513.85516695705 -0.000000006870 -1513.85516695733 -0.000000000280 -1513.85516695702 0.000000000310 -1513.85516695717 -0.000000000145 -1513.85516696 12 1.507759312068e+03 -8.309967864417e+03 2.905780508895e+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. PT59574S Tue Dec 7 16:16:59 2021 GINC-CIBELES2-330 PAULAPLA 07-Dec-2021 0 Single Point oxpoconazole CONF292 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.855167 RMSD=2.649e-09 Dipole=2.9012866,1.9562104,0.5095612 Quadrupole=1.7206727,-7.0755856,5.3549129,-2.6137835,3.668973,-7.0266151 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0750824162 0.2589535376 0.0286081229 0 2.9105370558 1.5877156659 0.4033840924 0 0.2109885375 -1.5207652588 1.0567448892 0 2.1026319683 -0.5493047205 0.2232141682 0 1.5965417707 -2.8187052517 -0.228428343 0 1.7463178124 -4.4018852217 -1.7738281128 0 1.754641143 0.8237302782 0.7545767564 0 3.5127525982 -0.5592835075 -0.3109217591 0 4.0274677903 0.7026389885 0.3979039906 0 0.5601864395 1.3980674201 -0.0087385107 0 1.5895924053 0.8189294613 2.2759648855 0 4.3427774572 -1.7737045122 0.1030588835 0 3.5355236193 -0.3430905291 -1.8281715084 0 0.1988257548 2.835829428 0.3749642499 0 1.249115458 -1.5675963749 0.4079700942 0 -0.9153924641 3.4180276938 -0.5191982029 0 -2.2180762311 2.6591012344 -0.4109333261 0 1.8185188633 -4.0063201578 0.447528928 0 1.5423777617 -3.1207210285 -1.5637485278 0 -2.6171525338 1.7526863656 -1.3982590752 0 -3.0365634595 2.8115401652 0.715023743 0 1.9294314626 -4.9624415714 -0.522572022 0 -3.7938207002 1.0139924315 -1.2750431523 0 -4.2163616166 2.0852821072 0.8593325805 0 -4.5790445348 1.1903499263 -0.142388779 0 4.3555384958 0.4758484852 1.419017257 0 4.8411779562 1.1815430228 -0.1454636298 0 -0.2965322905 0.7430095089 0.1564444271 0 0.8086044838 1.3529207297 -1.0738428128 0 0.6508818244 0.3545651151 2.5717613442 0 1.6042565844 1.8510982724 2.6294193475 0 2.4124403863 0.2799115109 2.7498788483 0 5.3989368761 -1.5243519997 -0.0360734868 0 4.1302249168 -2.6526509262 -0.5044385147 0 4.1867294637 -2.0209638232 1.1552545558 0 2.9863427005 0.560403816 -2.1008088775 0 4.5717492193 -0.2318620101 -2.1590773951 0 3.1056706523 -1.1895495711 -2.3614363793 0 -0.129484938 2.8747436271 1.4181243317 0 1.082700552 3.4752540917 0.2917818277 0 -0.5777111271 3.419666106 -1.5603727082 0 -1.0790088083 4.462310284 -0.2343709632 0 1.8908887054 -4.0408416573 1.5218539843 0 1.3254567794 -2.3742739785 -2.3099975782 0 -2.0011694699 1.614678536 -2.2807020129 0 -2.7506065611 3.5092114793 1.4956833718 0 2.129740921 -6.0153353929 -0.3962165661 0 -4.0901022176 0.3140905709 -2.0466372566 0 -4.8419972117 2.2148441621 1.7339923962