Gaussian 16 GINC-BELVIS14 PAULAPLA Optimization oxpoconazole CONF323 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-2932965/Gau-19614.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932965/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF323/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 CONF323 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 1.7349 1.4064 1.4041 1.2133 1.4949 1.4882 1.3366 1.4278 1.373 1.3591 1.3013 1.368 1.5273 1.5281 1.5287 1.5212 1.5261 1.098 1.0899 1.5251 1.0912 1.0945 1.0864 1.0902 1.0908 1.0885 1.0906 1.0919 1.0903 1.0911 1.0875 1.533 1.0935 1.0916 1.5028 1.0932 1.0925 1.3939 1.3917 1.3611 1.076 1.0791 1.3858 1.0839 1.3884 1.0835 1.0788 1.3865 1.0818 1.3845 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 24 107.5615 110.3246 119.8198 129.0877 127.9158 124.5645 107.054 105.7407 102.1403 108.2064 109.7316 111.058 112.2872 112.8086 98.1643 114.9898 112.504 109.6824 109.4722 111.1914 104.1476 111.9427 109.0925 111.108 112.5262 108.0371 114.0293 108.4398 108.5154 109.8542 108.9722 106.7738 112.2814 109.2724 111.8933 107.7768 107.9014 107.5223 113.3374 112.0592 108.2985 109.043 106.4997 107.275 111.8813 109.4349 112.3552 107.7969 108.3302 106.8179 112.2867 110.8761 109.8763 108.687 108.3856 106.531 125.7126 118.071 116.216 112.8179 109.568 108.4828 110.0111 109.3346 106.4118 120.2179 121.7536 118.0004 105.193 122.7069 131.9825 111.5193 121.9782 126.4775 121.5026 119.8065 118.6902 121.4293 119.8524 118.7181 110.4621 122.0513 127.4835 119.069 120.1998 120.731 119.1167 120.1473 120.736 119.4893 119.6291 120.8814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -31.7008 -148.9368 87.5925 44.2113 -75.9175 164.5649 7.3974 122.5662 -110.0794 178.2507 -66.5806 60.7739 16.7616 133.0101 -98.3231 -153.0035 -36.755 91.9119 -6.1202 173.645 162.8074 -17.4275 112.0269 -67.757 -59.1083 121.1079 -173.5201 2.9675 -1.148 175.3396 174.5249 -7.1833 1.8308 -179.8774 -1.6901 -179.8881 0.9263 -178.4721 -54.9954 -177.7223 66.6525 -166.3335 70.9396 -44.6856 66.5971 -56.1298 -171.755 170.0438 50.5186 -68.445 -77.0967 163.3782 44.4145 49.3183 -70.2068 170.8295 -35.4867 85.203 -153.5036 -155.7903 -35.1006 86.1928 81.9553 -157.355 -36.0616 81.2814 -42.6533 -160.7839 -169.26 66.8052 -51.3254 -48.0355 -171.9703 69.8991 49.8496 169.2547 -72.2651 -58.181 61.2241 179.7042 -179.5285 -60.1234 58.3567 -175.7008 -53.9041 63.5925 -53.7496 68.0471 -174.4562 62.904 -175.2993 -57.8026 68.9838 -53.9427 -169.7267 -54.0529 -176.9793 67.2366 -169.4535 67.6201 -48.164 77.6805 -100.3515 -159.6404 22.3276 -43.1243 138.8437 -177.97 2.3342 0.1348 -179.561 177.847 -2.2587 -0.227 179.6673 0.1616 179.5191 -175.8617 3.4957 0.0915 -179.7343 179.7906 -0.0352 0.0907 -179.9023 -179.8047 0.2023 179.9438 -0.2343 -0.2314 179.5906 179.9667 0.145 -0.0403 -179.862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2385.9609369246 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= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 7.39D-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) 0.00152 0.00279 0.00369 0.00396 0.00437 0.00472 0.00502 0.00777 0.00844 0.01430 0.01557 0.01604 0.01896 0.02196 0.02220 0.02227 0.02249 0.02266 0.02273 0.02276 0.02284 0.02309 0.02403 0.02447 0.02554 0.02584 0.03563 0.03666 0.03750 0.04179 0.04553 0.04643 0.04837 0.04902 0.04949 0.05308 0.05410 0.05462 0.05555 0.05592 0.05741 0.05777 0.05856 0.05941 0.06179 0.07847 0.08283 0.08343 0.08594 0.09212 0.09450 0.10606 0.11158 0.12097 0.12395 0.12915 0.14140 0.15107 0.15355 0.15780 0.15950 0.15989 0.15991 0.15999 0.16000 0.16000 0.16002 0.16004 0.16007 0.16023 0.16029 0.16064 0.16284 0.16492 0.18034 0.19067 0.21632 0.22008 0.22022 0.22954 0.22991 0.23429 0.23743 0.24574 0.24804 0.25005 0.25114 0.25474 0.26460 0.27907 0.28980 0.29519 0.29700 0.29804 0.30259 0.30458 0.31028 0.32057 0.32352 0.32984 0.33980 0.34315 0.34457 0.34489 0.34528 0.34635 0.34643 0.34702 0.34739 0.34746 0.34762 0.34833 0.34849 0.34873 0.34989 0.35410 0.35529 0.35581 0.35705 0.35776 0.35785 0.36118 0.36177 0.36587 0.40291 0.41002 0.41612 0.43082 0.43242 0.45151 0.47042 0.47314 0.47699 0.48073 0.48967 0.51052 0.53602 0.56381 0.64422 0.81703 0.98496 -5.76845805e-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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1.90393 1.89840 1.89254 1.96395 1.94316 1.88392 1.90695 1.87571 1.88727 1.93491 1.90490 1.94721 1.89323 1.90022 1.88188 1.96018 1.92072 1.91699 1.89913 1.89516 1.86920 2.19188 2.05891 2.03240 1.97335 1.90614 1.89343 1.91194 1.90867 1.86725 2.10221 2.11855 2.06170 1.83914 2.12929 2.31394 1.94478 2.12514 2.21302 2.11955 2.08788 2.07576 2.11958 2.08825 2.07535 1.92688 2.12571 2.23054 2.07325 2.10655 2.10338 2.07325 2.10608 2.10386 2.08190 2.08225 2.11903 -0.50927 -2.53958 1.56019 0.75244 -1.33914 2.84666 0.07997 2.07985 -1.96171 3.11198 -1.17133 1.07029 0.33129 2.37064 -1.67442 -2.68603 -0.64668 1.59145 -0.07739 3.06486 2.93001 -0.21093 1.87955 -1.26265 -1.10067 2.04031 -3.02329 0.08013 -0.02053 3.08289 3.03805 -0.12613 0.02960 -3.13458 -0.02542 3.14016 0.01181 -3.11872 -1.12183 3.01797 1.00027 -3.05935 1.08045 -0.93726 1.00873 -1.13466 3.13082 3.02032 0.92370 -1.15003 -1.29784 2.88873 0.81500 0.90468 -1.19193 3.01752 -0.63335 1.45777 -2.67898 -2.73408 -0.64295 1.50348 1.39329 -2.79877 -0.65234 1.40490 -0.74272 -2.81150 -2.96122 1.17435 -0.89443 -0.82763 -2.97525 1.23915 0.93916 3.02347 -1.18187 -0.93949 1.14482 -3.06053 -3.07826 -0.99395 1.08389 3.03614 -1.12847 0.92522 -1.11930 0.99928 3.05297 0.93939 3.05796 -1.17153 1.08063 -1.05287 -3.08229 -1.05026 3.09943 1.07001 -3.07913 1.07055 -0.95886 1.30916 -1.79060 -2.84377 0.33966 -0.80249 2.38093 -3.09989 0.04152 0.00121 -3.14057 3.09897 -0.04010 -0.00173 -3.14080 0.00576 3.13545 -3.09186 0.03783 0.00131 -3.13859 -3.14010 0.00319 -0.00030 -3.13997 3.13879 -0.00088 3.14053 -0.00344 -0.00275 3.13647 -3.14103 0.00294 -0.00136 -3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000514 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.237902e-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 1.7705 1.4295 1.4251 1.2251 1.5132 1.5076 1.3416 1.446 1.3847 1.369 1.3141 1.3827 1.5296 1.5302 1.5357 1.528 1.5331 1.0963 1.0894 1.5314 1.0909 1.0946 1.0883 1.0911 1.0919 1.0896 1.0919 1.0941 1.0919 1.0935 1.0888 1.5426 1.0943 1.0941 1.5115 1.0946 1.0948 1.4003 1.3984 1.3675 1.076 1.0788 1.3929 1.0853 1.3948 1.085 1.0792 1.3914 1.0832 1.3894 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.6787 110.1672 119.5807 129.8854 127.8366 124.5742 107.0825 105.6877 102.3296 107.889 109.4479 110.2882 111.6811 114.4402 98.2992 114.8109 111.2026 110.185 109.6619 111.8385 104.4322 111.066 108.3198 111.1044 112.4064 109.4068 114.2921 108.2481 107.019 109.8896 109.638 107.5068 111.3916 108.5524 110.5443 109.0882 108.7712 108.4347 112.526 111.3337 107.9407 109.26 107.4704 108.1337 110.861 109.1412 111.5691 108.4743 108.8746 107.8236 112.3092 110.0501 109.8353 108.8121 108.5842 107.0982 125.5853 117.9672 116.4475 113.0643 109.2136 108.4858 109.5455 109.3594 106.9861 120.4479 121.3836 118.1267 105.3756 121.9988 132.5792 111.4272 121.761 126.7974 121.441 119.6269 118.9321 121.4434 119.6476 118.9089 110.4014 121.7944 127.8007 118.7889 120.6965 120.5145 118.7887 120.6694 120.5418 119.2841 119.3046 121.4111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.1783 -145.5064 89.3911 43.1115 -76.7272 163.0995 4.5809 119.1649 -112.3974 178.3016 -67.1145 61.3232 18.9823 135.8286 -95.9347 -153.8968 -37.0505 91.1862 -4.4347 175.5981 167.8759 -12.0913 107.6965 -72.3338 -63.0622 116.9075 -173.2242 4.5892 -1.1756 176.6378 174.0699 -7.2233 1.6946 -179.5986 -1.4551 179.918 0.6759 -178.6882 -64.2729 172.9181 57.3122 -175.284 61.907 -53.6989 57.7996 -65.0094 179.3847 173.0611 52.9326 -65.8829 -74.3527 165.5189 46.7034 51.8432 -68.2853 172.8993 -36.2889 83.524 -153.4938 -156.6495 -36.8366 86.1456 79.8305 -160.3566 -37.3744 80.4908 -42.558 -161.0909 -169.6701 67.281 -51.2518 -47.4259 -170.4747 70.9924 53.8119 173.233 -67.7152 -53.8268 65.5942 -175.3539 -176.37 -56.9489 62.1029 173.9566 -64.6579 53.0113 -64.1299 57.2556 174.9248 53.8236 175.2091 -67.1217 61.9118 -60.3278 -176.605 -60.1797 177.5806 61.3034 -176.426 61.3343 -54.9429 75.001 -102.6024 -162.9451 19.4515 -45.9883 136.4083 -177.611 2.3787 0.0691 -179.9412 177.5587 -2.297 -0.0986 -179.9544 0.3301 179.646 -177.1513 2.1646 0.0753 -179.8279 -179.9145 0.1823 -0.0174 -179.9074 179.8394 -0.0506 179.9391 -0.197 -0.1576 179.7064 -179.9675 0.1686 -0.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0610911480 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 8.970147 0.000000 6.820713 4.129568 0.000000 8.427967 2.257689 2.269750 0.000000 8.854590 4.585996 2.267410 2.347622 0.000000 10.364241 6.625471 4.121623 4.452450 2.199528 0.000000 7.793268 1.406410 2.808191 1.494936 3.738124 5.883603 0.000000 9.887648 2.314611 3.657572 1.488163 2.931639 4.639201 2.448453 0.000000 10.057471 1.404067 4.417852 2.279815 4.292647 6.061341 2.267386 1.528660 0.000000 6.814343 2.377576 3.123377 2.491633 4.318045 6.513423 1.527294 3.560465 3.542243 0.000000 7.467894 2.400921 2.960770 2.510546 4.395800 6.383928 1.528145 3.466550 3.033620 2.545067 0.000000 10.835562 3.625862 4.186234 2.538013 2.958575 4.013403 3.677794 1.521228 2.493467 4.926132 4.291761 0.000000 10.442513 3.007128 4.551843 2.506456 3.483969 5.012687 3.352828 1.526149 2.494256 3.966907 4.678565 2.514303 0.000000 6.736655 2.878603 4.490179 3.856744 5.831842 8.029975 2.560336 4.716516 4.266585 1.525051 3.142794 6.124597 5.054382 0.000000 7.888050 3.528661 1.213285 1.336598 1.427832 3.561692 2.451237 2.551350 3.557491 3.065553 3.040689 3.086632 3.414559 4.544658 0.000000 6.024939 4.327130 5.285832 5.025673 6.693355 8.844253 3.917641 5.966534 5.693821 2.539497 4.500694 7.404806 6.078532 1.532980 5.493654 0.000000 4.522781 5.252218 5.103082 5.490478 6.830779 8.890345 4.485803 6.678914 6.564816 3.125134 4.759348 8.002203 6.952940 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3.363957 2.886709 3.506216 1.091883 3.881302 4.755744 4.130284 3.206735 5.622065 6.095612 5.571382 4.865864 6.345469 6.696665 6.491148 7.131950 7.449817 7.633885 2.368056 3.887271 3.782307 4.282666 1.772401 1.770916 0.000000 10.625002 4.504439 4.382493 3.012803 2.557627 3.157768 4.397653 2.190368 3.474547 5.420694 5.132140 1.089589 2.725629 6.807019 3.219935 7.888945 8.273715 2.802622 2.821009 9.088450 8.106385 3.129833 9.689100 8.765039 9.524205 3.679909 3.911569 5.619525 5.227902 5.539896 6.051480 4.720602 0.000000 10.591017 3.903256 4.034097 2.720177 3.037521 3.967272 3.772967 2.177368 2.829749 5.125893 4.025056 1.091867 3.484530 6.340575 3.078690 7.649698 8.095849 3.927860 3.124886 8.711035 8.203347 4.380697 9.369520 8.894937 9.441431 2.514859 3.512503 5.372517 5.271243 4.503988 4.900645 3.334696 1.778828 0.000000 11.611647 4.007094 5.315994 3.448086 4.021613 4.851402 4.409195 2.135816 2.649285 5.649867 5.045972 1.094060 2.841559 6.795711 4.181276 8.025166 8.692129 4.419735 4.348494 9.508824 8.761834 4.884945 10.305781 9.614270 10.338915 2.687018 2.758381 6.133396 5.506434 5.742388 5.749887 4.481008 1.760661 1.769951 0.000000 9.282348 2.701380 4.677722 2.722117 4.120480 5.913958 3.110544 2.175927 2.708795 3.292229 4.593003 3.484651 1.091851 4.347761 3.716702 5.062779 5.831405 4.010822 5.347084 6.988812 5.743386 5.205965 7.903525 6.816205 7.809224 3.775964 2.766136 3.969679 2.512463 5.217226 5.085626 4.887603 3.764797 4.325318 3.795880 0.000000 10.851692 3.553899 5.563100 3.444542 4.396977 5.699896 4.183832 2.155331 2.779259 4.821058 5.447618 2.744546 1.093486 5.898901 4.403535 6.769725 7.558846 4.219412 5.328521 8.659045 7.469311 5.080975 9.550111 8.475605 9.449742 3.658577 2.479849 5.464544 4.205811 6.169393 6.009589 5.392343 2.958570 3.783713 2.616177 1.773277 0.000000 9.558514 3.918272 4.475250 2.839870 3.090156 4.447656 3.937165 2.182440 3.469668 4.305275 5.268381 2.819904 1.088773 5.649656 3.346631 6.361139 6.820954 2.609558 4.174469 7.915262 6.474685 3.612155 8.606268 7.289411 8.308202 4.315819 3.682373 4.630868 3.636953 5.709929 6.026926 5.361761 2.576357 3.772575 3.285139 1.773894 1.763510 0.000000 6.646138 3.455221 4.416617 4.259869 6.175898 8.350054 2.864296 5.295571 4.802968 2.166051 2.815793 6.588931 5.847122 1.094286 4.758775 2.160077 2.786179 6.930653 7.201231 2.989741 3.926686 8.203709 4.199764 4.918798 5.010294 5.093503 5.480754 2.481189 3.066729 2.886178 2.347977 3.869868 7.241988 6.545729 7.217149 5.221683 6.666005 6.406663 0.000000 7.852526 2.627103 5.121469 4.152830 6.342028 8.548005 2.772550 4.743992 4.042977 2.163164 3.350645 6.179890 4.996713 1.094074 5.045672 2.156974 3.472157 6.895955 7.498800 4.192902 4.418715 8.224315 5.507261 5.684208 6.121559 4.579239 4.420404 3.063476 2.540142 3.890483 2.888175 4.238266 6.886856 6.374476 6.607531 4.207790 5.639280 5.719733 1.760243 0.000000 6.536789 4.396889 5.639966 5.113537 6.754936 8.900053 4.187342 5.833023 5.686207 2.792305 5.117070 7.338418 5.558138 2.165452 5.666467 1.094561 2.142367 6.916339 8.058447 3.405374 2.637781 8.275485 4.569130 4.025385 4.794504 6.467017 6.018455 3.196347 2.536019 5.297148 4.973888 6.112215 7.747578 7.727302 7.891258 4.574332 6.315212 5.928124 3.060868 2.486928 0.000000 6.534306 4.956005 6.246818 5.955598 7.766549 9.959482 4.716355 6.799399 6.369372 3.482589 5.167133 8.268388 6.831742 2.156196 6.495243 1.094750 2.140142 8.169622 8.970480 2.732902 3.324448 9.518242 4.086508 4.509206 4.792086 6.940336 6.762719 3.821004 3.732999 5.273719 4.709834 6.210155 8.818269 8.473920 8.816105 5.912931 7.575478 7.323770 2.479417 2.434567 1.759735 0.000000 8.207832 5.093723 3.658415 3.246308 2.157399 3.316948 4.485766 3.490578 4.932123 4.528349 5.623684 3.902899 3.057837 6.014078 2.852314 6.511447 6.481796 1.076010 3.238063 7.450473 5.822216 2.240362 7.809245 6.257252 7.251783 5.602918 5.470924 4.333379 4.009063 5.657503 6.538778 5.841344 3.324902 4.502508 4.732558 3.417324 3.897388 2.143355 6.642063 6.453736 6.196762 7.587040 0.000000 9.201309 5.789003 3.068030 3.699936 2.143123 2.142191 4.892101 4.226412 5.279898 5.783891 4.884229 3.604429 5.239118 7.148966 2.774088 8.212254 8.089958 3.242598 1.078847 8.465977 7.916776 3.204136 8.672757 8.131560 8.501102 5.093838 6.185256 5.423439 6.067624 4.644723 5.958114 4.475260 3.321541 3.044571 4.567162 5.942898 5.920049 4.964915 7.177331 7.626207 8.431357 9.157896 4.216820 0.000000 4.875327 6.070914 5.832776 6.444303 7.860739 9.917329 5.289060 7.672609 7.411916 4.195819 5.159979 8.948773 8.061851 3.221396 6.540957 2.727045 2.154423 8.493150 8.843448 1.085326 3.387900 9.721240 2.140272 3.871818 3.376913 7.726222 8.101382 3.920664 4.881759 4.761353 4.787409 6.212633 9.442837 8.883996 9.694026 7.355421 8.975493 8.407413 2.691400 4.015954 3.751951 2.591253 8.134415 8.836475 0.000000 4.875167 5.599411 5.093069 5.285602 6.097909 8.001281 4.902954 6.244411 6.659217 3.439350 5.869878 7.579808 5.868066 3.663020 5.299092 2.744697 2.152630 6.013145 7.355680 3.388027 1.084984 7.259372 3.871448 2.141440 3.376072 7.447749 7.173535 3.114700 3.072200 5.693645 6.104063 6.839076 7.679071 7.972460 8.340729 5.075234 6.801345 5.798646 4.339025 4.428206 2.406959 3.623314 5.246620 7.872444 4.290912 0.000000 9.937183 7.368762 5.326294 5.314103 3.244793 2.156145 6.768214 5.296061 6.828472 7.098427 7.616709 4.872952 5.085889 8.622147 4.627299 9.202073 9.040860 2.200943 3.175323 9.866391 8.300237 1.079239 10.015642 8.459630 9.338397 7.241391 7.327689 6.795597 6.712023 7.552827 8.649641 7.540197 3.857726 5.288502 5.569300 5.797350 5.567137 4.108622 9.123720 9.067320 8.941281 10.283487 2.757902 4.193478 10.567606 7.797179 0.000000 2.873157 7.886463 6.301706 7.617985 8.396242 10.163848 6.807492 9.026856 9.092160 5.727230 6.604421 10.143291 9.427980 5.255085 7.279514 4.684337 3.418021 8.971087 9.203417 2.157255 3.869655 10.027425 1.083155 3.405110 2.153977 9.368756 9.911797 5.021168 6.358317 5.865011 6.516471 7.580151 10.444001 10.000685 11.041506 8.840583 10.450545 9.528633 4.767242 6.225657 5.522067 4.806626 8.702394 9.183525 2.470955 4.954584 10.805057 0.000000 2.872185 7.528019 5.620351 6.663084 6.768786 8.298743 6.510249 7.845470 8.487543 5.196795 7.172138 8.954827 7.632810 5.537070 6.183489 4.695290 3.417440 6.664468 7.779491 3.869580 2.158595 7.657581 3.405507 1.083052 2.152424 9.138688 9.166812 4.418225 5.099515 6.643626 7.537300 8.100655 8.876539 9.197029 9.870930 7.053672 8.650939 7.324891 5.858697 6.499675 4.712201 5.434977 6.083001 8.255705 4.954857 2.471805 8.108562 4.297815 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948013 0.1134851 0.0913133 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 2370.7088757694 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 -0.0605138531 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 2373.5581365649 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 -0.0610494117 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 2381.6325814135 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 -0.0610367595 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 2382.1267960337 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 -0.0609578651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2379.5886640714 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 -0.0610226331 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 2381.1339064632 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 -0.0610050200 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 2382.6355473357 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 -0.0610597023 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 2382.1165783926 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 -0.0610485314 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 2382.1974469809 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 -0.0610534221 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 2382.2329205800 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 -0.0610542354 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 2382.2745345633 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 -0.0610555185 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 2382.3528909539 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 -0.0610565298 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 2382.3691831153 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 -0.0610568529 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= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.60D-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 -1513.04692806317 -1513.31346938953 -0.266541326356 -1513.69745884980 -0.383989460274 -1513.34866730786 0.348791541937 -1513.74447460878 -0.395807300915 -1513.77551094016 -0.031036331383 -1513.77590020221 -0.000389262052 -1513.77591032181 -0.000010119594 -1513.77591282644 -0.000002504629 -1513.77591295793 -0.000000131490 -1513.77591296931 -0.000000011383 -1513.77591297063 -0.000000001319 -1513.77591297084 -0.000000000212 -1513.77591297081 0.000000000028 -1513.77591297093 -0.000000000112 -1513.77591297093 -0.000000000004 -1513.77591297 16 1.508733938166e+03 -8.316882631210e+03 2.908476337291e+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. 1.23727771e+00 -3.24007199e+00 7.57421603e-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 -0.012941727 -0.005727543 0.005827404 0.002122876 0.015171653 -0.003318038 -0.017513592 0.001652035 0.008238295 -0.002004125 -0.003092031 -0.000954209 0.000351483 0.002274742 0.000058630 0.003321552 -0.015028871 0.002040070 -0.011318984 0.001209717 0.003276908 0.007157920 -0.001556065 -0.001057203 0.013212483 -0.001480986 0.003644897 -0.002836799 -0.001869034 -0.002447147 -0.001201826 0.000466402 0.007000135 0.003717709 -0.004496235 0.002049341 0.000525901 -0.000064169 -0.006419977 0.002238903 0.002791533 0.001624071 0.007510909 0.001720432 -0.003128481 0.000037474 0.002486907 -0.003063886 0.000898482 0.001488306 -0.001746271 -0.000859217 0.003108210 -0.010644436 -0.001465235 0.001543949 0.016286881 0.001663018 0.003877949 0.002358968 0.001556475 -0.002293407 -0.003818884 0.002138663 -0.004171064 -0.012687319 -0.001334259 0.002789030 0.004019355 -0.001236897 -0.004090590 -0.002981769 0.006516030 0.002827267 -0.002806770 -0.001713934 0.000078975 0.000102485 -0.000765830 0.000381782 -0.000947727 0.000525781 -0.000776183 0.000980512 0.001615167 -0.000313362 0.000072693 -0.001206446 -0.001709523 -0.001461815 0.000748393 0.001389620 -0.001471666 0.001535628 -0.000962946 -0.001107533 -0.001470947 -0.000628538 -0.000883590 -0.001658606 0.000150353 0.000806471 0.001511978 0.001402752 -0.000411000 -0.001355657 0.001477708 0.000880770 0.001867666 0.000444836 0.000791053 -0.000732760 -0.000922646 0.000694103 -0.000411982 -0.000397875 0.000632433 0.001914419 -0.000165289 -0.000131332 0.000175203 -0.000949363 -0.001067826 -0.000419394 0.001546880 0.000451311 0.000140392 0.000558261 0.000778687 -0.000272980 0.000738123 -0.000026175 0.000903744 0.000800634 0.000192479 0.000821816 -0.000260363 -0.000752984 0.000007703 -0.000474377 -0.000345930 -0.001034342 -0.000060982 0.000845888 -0.000982227 -0.000886615 0.000028127 0.017513592 0.004169233 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78007500680 -1513.78007960374 -0.000004596942 -1513.78007962352 -0.000000019784 -1513.78007964409 -0.000000020567 -1513.78007964620 -0.000000002114 -1513.78007964670 -0.000000000493 -1513.78007964679 -0.000000000097 -1513.78007964658 0.000000000211 -1513.78007964665 -0.000000000062 -1513.78007965 9 1.508077813187e+03 -8.309245194957e+03 2.905082266849e+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) PT193767.900S Tue Dec 7 07:11:01 2021 1.35850991e+00 -3.22971757e+00 1.13557116e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7800796 2.77E-9 4.294E-6 2.0443386,-15.6978981,13.6535595,1.8176926,-0.0379206,7.7987369 C01 [X(C19H24Cl1N3O2)] 2.6676401 2.352239 -0.9575043 -0.000007248 -0.000000785 0.000000607 -0.000010535 -0.000005612 0.000005203 -0.000004479 -0.000002192 0.000004007 -0.000004308 0.000000254 -0.000002733 0.000010232 -0.000017245 0.000008783 0.000000694 -0.000008792 0.000001830 0.000017309 0.000003748 -0.000001265 0.000002162 0.000004108 0.000000032 -0.000002665 -0.000009466 -0.000006658 0.000000123 0.000001024 -0.000001003 -0.000000914 -0.000000435 -0.000005724 0.000000072 -0.000001355 0.000000403 -0.000001094 -0.000000166 0.000007946 0.000001752 0.000000262 -0.000003511 -0.000007850 0.000015221 -0.000016102 0.000000745 0.000000007 -0.000000259 0.000002522 0.000005279 0.000001533 -0.000006134 0.000013691 -0.000001800 -0.000004605 0.000000720 -0.000000321 0.000002530 0.000004854 -0.000001665 0.000001573 -0.000001729 -0.000003273 -0.000004092 -0.000004758 0.000002261 -0.000002767 -0.000000166 0.000000327 0.000000705 0.000001463 -0.000001810 0.000006780 0.000007506 0.000000006 0.000001716 -0.000001787 0.000003918 0.000001741 -0.000000856 0.000002106 0.000001317 -0.000000441 0.000000860 -0.000001158 -0.000001265 -0.000000594 -0.000000334 0.000001710 0.000002603 0.000000817 0.000002741 0.000000026 -0.000000785 -0.000001474 0.000003353 -0.000001688 -0.000002221 -0.000000120 0.000000937 -0.000002908 0.000000125 0.000001821 -0.000001597 0.000001852 0.000000094 -0.000000707 -0.000001646 0.000000820 -0.000001261 -0.000001495 -0.000002734 -0.000005024 0.000001263 0.000001537 -0.000000437 0.000002726 0.000001999 0.000000433 0.000001746 0.000001660 0.000002080 -0.000002387 0.000001851 0.000000717 0.000000801 -0.000001621 -0.000000221 -0.000001031 -0.000001541 -0.000002089 -0.000000023 0.000001833 0.000001981 -0.000000343 0.000000135 0.000001185 -0.000000185 -0.000001389 0.000000266 0.000000917 0.000001636 0.000003659 -0.000000522 0.000000826 0.000002081 -0.000000765 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-BELVIS14 PAULAPLA Optimization oxpoconazole CONF323 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 CONF323 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/CONF323/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 1.7705 1.4295 1.4251 1.2251 1.5132 1.5076 1.3416 1.446 1.3847 1.369 1.3141 1.3827 1.5296 1.5302 1.5357 1.528 1.5331 1.0963 1.0894 1.5314 1.0909 1.0946 1.0883 1.0911 1.0919 1.0896 1.0919 1.0941 1.0919 1.0935 1.0888 1.5426 1.0943 1.0941 1.5115 1.0946 1.0948 1.4003 1.3984 1.3675 1.076 1.0788 1.3929 1.0853 1.3948 1.085 1.0792 1.3914 1.0832 1.3894 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.6787 110.1672 119.5807 129.8854 127.8366 124.5742 107.0825 105.6877 102.3296 107.889 109.4479 110.2882 111.6811 114.4402 98.2992 114.8109 111.2026 110.185 109.6619 111.8385 104.4322 111.066 108.3198 111.1044 112.4064 109.4068 114.2921 108.2481 107.019 109.8896 109.638 107.5068 111.3916 108.5524 110.5443 109.0882 108.7712 108.4347 112.526 111.3337 107.9407 109.26 107.4704 108.1337 110.861 109.1412 111.5691 108.4743 108.8746 107.8236 112.3092 110.0501 109.8353 108.8121 108.5842 107.0982 125.5853 117.9672 116.4475 113.0643 109.2136 108.4858 109.5455 109.3594 106.9861 120.4479 121.3836 118.1267 105.3756 121.9988 132.5792 111.4272 121.761 126.7974 121.441 119.6269 118.9321 121.4434 119.6476 118.9089 110.4014 121.7944 127.8007 118.7889 120.6965 120.5145 118.7887 120.6694 120.5418 119.2841 119.3046 121.4111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 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-67.1217 61.9118 -60.3278 -176.605 -60.1797 177.5806 61.3034 -176.426 61.3343 -54.9429 75.001 -102.6024 -162.9451 19.4515 -45.9883 136.4083 -177.611 2.3787 0.0691 -179.9412 177.5587 -2.297 -0.0986 -179.9544 0.3301 179.646 -177.1513 2.1646 0.0753 -179.8279 -179.9145 0.1823 -0.0174 -179.9074 179.8394 -0.0506 179.9391 -0.197 -0.1576 179.7064 -179.9675 0.1686 -0.0774 -179.9413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00164 0.00239 0.00271 0.00337 0.00359 0.00402 0.00431 0.00702 0.00803 0.01135 0.01250 0.01383 0.01521 0.01715 0.01732 0.02008 0.02033 0.02233 0.02556 0.02591 0.02607 0.02848 0.02896 0.02930 0.03584 0.03771 0.03872 0.03917 0.04031 0.04356 0.04391 0.04404 0.04464 0.04504 0.04581 0.04615 0.04679 0.04705 0.04856 0.04966 0.05315 0.05512 0.06112 0.06504 0.06867 0.07033 0.07557 0.07844 0.08141 0.08660 0.09367 0.09878 0.10053 0.10450 0.10599 0.11218 0.11477 0.11676 0.11768 0.11890 0.12097 0.12314 0.12397 0.12561 0.12582 0.13275 0.14011 0.14265 0.14423 0.14966 0.15058 0.15084 0.15177 0.15422 0.16706 0.17915 0.18044 0.18470 0.19186 0.19542 0.19890 0.20179 0.20374 0.21498 0.22434 0.22674 0.23435 0.23776 0.23941 0.24782 0.25008 0.26336 0.26836 0.27233 0.28166 0.28464 0.29231 0.29689 0.30337 0.31265 0.32069 0.32653 0.32734 0.32797 0.32978 0.33123 0.33326 0.33413 0.33511 0.33818 0.33891 0.33943 0.33966 0.34255 0.34346 0.34523 0.34592 0.34899 0.35001 0.35109 0.35331 0.35624 0.35927 0.36069 0.36215 0.36973 0.37128 0.37795 0.40110 0.40773 0.41637 0.43206 0.46055 0.46124 0.46224 0.50195 0.51862 0.57086 0.73442 0.77418 Angle between quadratic step and forces= 77.78 degrees. 1 2 0.00056813 0.00000020 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34585 2.70134 2.69296 2.31520 2.85953 2.84895 2.53518 2.73251 2.61676 2.58706 2.48321 2.61287 2.89058 2.89157 2.90213 2.88754 2.89712 2.07167 2.05869 2.89396 2.06152 2.06851 2.05661 2.06186 2.06336 2.05903 2.06333 2.06747 2.06330 2.06639 2.05748 2.91518 2.06790 2.06750 2.85634 2.06842 2.06878 2.64626 2.64262 2.58428 2.03336 2.03873 2.63219 2.05097 2.63577 2.05032 2.03947 2.62932 2.04687 2.62565 2.04667 1.87935 1.92278 2.08708 2.26693 2.23117 2.17423 1.86894 1.84460 1.78599 1.88302 1.91023 1.92489 1.94920 1.99736 1.71564 2.00383 1.94085 1.92309 1.91396 1.95195 1.82269 1.93847 1.89054 1.93914 1.96186 1.90951 1.99477 1.88929 1.86783 1.91794 1.91354 1.87635 1.94415 1.89460 1.92936 1.90395 1.89842 1.89254 1.96395 1.94314 1.88392 1.90695 1.87571 1.88729 1.93489 1.90487 1.94725 1.89323 1.90022 1.88188 1.96017 1.92074 1.91699 1.89913 1.89515 1.86922 2.19188 2.05892 2.03239 1.97334 1.90614 1.89343 1.91193 1.90868 1.86726 2.10221 2.11854 2.06170 1.83915 2.12928 2.31394 1.94477 2.12513 2.21303 2.11954 2.08788 2.07576 2.11959 2.08824 2.07535 1.92687 2.12571 2.23054 2.07326 2.10655 2.10338 2.07325 2.10608 2.10385 2.08190 2.08226 2.11902 -0.50926 -2.53957 1.56017 0.75244 -1.33914 2.84662 0.07995 2.07982 -1.96171 3.11195 -1.17137 1.07029 0.33130 2.37066 -1.67438 -2.68601 -0.64665 1.59150 -0.07740 3.06477 2.92999 -0.21103 1.87966 -1.26246 -1.10064 2.04042 -3.02333 0.08010 -0.02052 3.08291 3.03809 -0.12607 0.02958 -3.13459 -0.02540 3.14016 0.01180 -3.11870 -1.12177 3.01799 1.00029 -3.05928 1.08048 -0.93722 1.00879 -1.13463 3.13085 3.02049 0.92385 -1.14987 -1.29770 2.88885 0.81513 0.90483 -1.19180 3.01766 -0.63336 1.45777 -2.67897 -2.73405 -0.64292 1.50352 1.39331 -2.79875 -0.65231 1.40483 -0.74278 -2.81157 -2.96130 1.17428 -0.89451 -0.82774 -2.97534 1.23905 0.93920 3.02349 -1.18185 -0.93946 1.14484 -3.06050 -3.07824 -0.99395 1.08390 3.03612 -1.12849 0.92522 -1.11928 0.99930 3.05301 0.93940 3.05798 -1.17149 1.08057 -1.05292 -3.08234 -1.05033 3.09937 1.06995 -3.07922 1.07049 -0.95893 1.30901 -1.79075 -2.84393 0.33949 -0.80265 2.38077 -3.09990 0.04152 0.00121 -3.14057 3.09898 -0.04009 -0.00172 -3.14080 0.00576 3.13541 -3.09187 0.03778 0.00131 -3.13859 -3.14010 0.00318 -0.00030 -3.13998 3.13879 -0.00088 3.14053 -0.00344 -0.00275 3.13647 -3.14103 0.00294 -0.00135 -3.14057 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00014 0.00011 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00005 -0.00000 0.00005 -0.00006 -0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00000 0.00001 0.00004 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 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2.06791 2.06750 2.85634 2.06843 2.06877 2.64626 2.64264 2.58430 2.03337 2.03872 2.63220 2.05097 2.63576 2.05032 2.03946 2.62931 2.04687 2.62565 2.04667 1.87936 1.92277 2.08710 2.26693 2.23103 2.17434 1.86896 1.84459 1.78600 1.88303 1.91025 1.92490 1.94921 1.99731 1.71564 2.00388 1.94079 1.92307 1.91401 1.95193 1.82269 1.93845 1.89054 1.93913 1.96189 1.90949 1.99475 1.88926 1.86786 1.91794 1.91356 1.87635 1.94417 1.89458 1.92940 1.90393 1.89840 1.89254 1.96394 1.94317 1.88391 1.90695 1.87572 1.88727 1.93491 1.90491 1.94720 1.89323 1.90021 1.88188 1.96021 1.92072 1.91698 1.89911 1.89515 1.86921 2.19190 2.05892 2.03237 1.97334 1.90615 1.89341 1.91196 1.90866 1.86726 2.10221 2.11855 2.06170 1.83914 2.12929 2.31394 1.94477 2.12515 2.21302 2.11955 2.08788 2.07576 2.11958 2.08825 2.07535 1.92687 2.12571 2.23054 2.07325 2.10654 2.10339 2.07325 2.10608 2.10385 2.08190 2.08225 2.11903 -0.50924 -2.53957 1.56021 0.75243 -1.33914 2.84665 0.07994 2.07983 -1.96175 3.11202 -1.17128 1.07033 0.33131 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3.13646 -3.14105 0.00293 -0.00137 -3.14058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.003596 0.000568 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.003441e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2382.3691831153 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 -0.0610568529 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.090858 0.000000 6.609091 4.167505 0.000000 8.221131 2.292815 2.283342 0.000000 8.275632 4.644688 2.292039 2.370355 0.000000 9.668845 6.684473 4.171070 4.482411 2.217053 0.000000 7.886205 1.429487 2.821046 1.513199 3.777848 5.928780 0.000000 9.622526 2.340979 3.703066 1.507602 2.966757 4.679187 2.477023 0.000000 10.118614 1.425053 4.469115 2.302119 4.324230 6.082648 2.304660 1.535742 0.000000 6.730908 2.393014 3.118542 2.496937 4.355352 6.570783 1.529627 3.551173 3.557971 0.000000 8.018548 2.416888 2.980063 2.518326 4.411663 6.392085 1.530154 3.508407 3.083615 2.572531 0.000000 10.617740 3.666513 4.262856 2.557545 2.956334 3.993372 3.728132 1.528018 2.512523 4.937904 4.372348 0.000000 9.779550 3.012934 4.547435 2.508995 3.538607 5.116529 3.340087 1.533088 2.508633 3.882741 4.684986 2.535359 0.000000 6.792337 2.983935 4.401960 3.888090 5.862365 8.076337 2.571451 4.789880 4.381449 1.531418 3.100951 6.204856 5.093112 0.000000 7.557780 3.566868 1.225150 1.341558 1.445981 3.596929 2.468564 2.581969 3.589492 3.072346 3.050018 3.123926 3.421063 4.526324 0.000000 6.074770 4.337064 5.297223 5.041670 6.740625 8.919710 3.934478 5.949083 5.709153 2.553153 4.566755 7.412736 5.951563 1.542648 5.513940 0.000000 4.564059 5.299641 5.044058 5.420287 6.687313 8.757889 4.529224 6.566229 6.590993 3.076256 5.015278 7.933258 6.618201 2.547823 5.527471 1.511512 0.000000 8.514581 5.298391 3.364948 3.195355 1.384731 2.258372 4.599806 3.464155 4.965108 4.909638 5.516521 3.504034 3.432404 6.438076 2.542598 7.100583 7.028762 0.000000 9.012114 5.668265 3.026865 3.448673 1.369013 1.314056 4.814388 3.883525 5.162162 5.556329 5.133714 3.351222 4.625405 7.018121 2.492340 7.967691 7.845701 2.214815 0.000000 4.027376 6.075351 5.409466 6.155536 7.351124 9.361835 5.183433 7.427230 7.374491 3.925567 5.274006 8.706784 7.694827 3.250911 6.127014 2.528011 1.400340 7.861184 8.371810 0.000000 4.027953 5.816546 4.974904 5.503836 6.346858 8.273487 4.966839 6.636892 6.961329 3.490006 5.674545 7.947108 6.489701 3.502586 5.414998 2.538057 1.398415 6.456056 7.524434 2.400594 0.000000 9.372824 6.490247 4.314422 4.353500 2.189032 1.382669 5.816415 4.460905 5.976836 6.235481 6.584334 4.064143 4.483379 7.766329 3.601808 8.447264 8.308464 1.367544 2.149669 9.076574 7.681713 0.000000 2.735100 7.155460 5.699020 6.871453 7.680611 9.513029 6.101157 8.243066 8.368375 4.897706 6.112748 9.418153 8.529012 4.503241 6.581652 3.817496 2.436383 8.159512 8.590055 1.392892 2.786507 9.267019 0.000000 2.733774 6.935874 5.283773 6.288673 6.715187 8.432198 5.917137 7.531919 8.003832 4.553367 6.465565 8.713765 7.449010 4.691249 5.917542 3.825680 2.436385 6.800990 7.757380 2.786531 1.394789 7.890439 2.425191 0.000000 1.770547 7.519024 5.626956 6.915360 7.370487 9.057221 6.409421 8.273827 8.635796 5.143598 6.646031 9.406152 8.401522 5.080524 6.470795 4.304337 2.793512 7.654781 8.285459 2.396401 2.396357 8.695203 1.391378 1.389432 0.000000 10.532784 2.087031 4.622431 2.746204 4.595457 6.196719 2.709007 2.184665 1.096281 4.159594 2.922853 2.606795 3.449053 4.894593 3.854914 6.339666 7.166356 5.448355 5.192776 7.785790 7.632717 6.330390 8.743183 8.606597 9.104049 0.000000 10.951543 2.047813 5.496329 3.260656 5.153189 6.789555 3.235267 2.195624 1.089410 4.285375 4.074006 3.003119 2.621621 4.952375 4.558569 6.179014 7.209573 5.603080 5.995283 8.083532 7.577268 6.576255 9.151528 8.704026 9.414356 1.783905 0.000000 5.799466 3.325501 2.478889 2.728255 4.059882 6.215419 2.138898 4.049832 4.330540 1.090910 2.840089 5.281291 4.434706 2.161494 2.791001 2.828861 2.772462 4.646261 5.205230 3.470379 2.978999 5.924410 4.195398 3.795283 4.315529 4.830459 5.163058 0.000000 7.049611 2.578412 3.617957 2.643896 4.341038 6.508810 2.125570 3.391704 3.593985 1.094607 3.481064 4.858282 3.279347 2.161049 3.304210 2.745424 3.357759 4.593294 5.654883 4.476592 3.462342 5.958133 5.424824 4.615657 5.463213 4.420795 4.134844 1.762576 0.000000 7.209382 3.366041 2.450704 2.901098 4.326412 6.241710 2.177290 4.163162 4.032890 2.788536 1.088313 4.932685 5.300430 3.349932 2.951466 4.633266 4.749085 5.488996 4.960110 4.811034 5.348403 6.506615 5.451975 5.936570 5.968222 3.886072 5.064217 2.628181 3.785818 0.000000 8.269696 2.596894 3.972541 3.435050 5.471214 7.476378 2.143419 4.259026 3.496872 2.871290 1.091089 5.211019 5.328431 2.829920 4.092113 4.323529 4.950827 6.521020 6.222771 5.108426 5.841375 7.631813 6.088621 6.722311 6.813532 3.318216 4.324031 3.307890 3.818951 1.775260 0.000000 8.929452 2.728495 3.322605 2.676444 4.370014 6.130661 2.169382 3.363957 2.886709 3.506216 1.091883 3.881302 4.755744 4.130284 3.206735 5.622065 6.095612 5.571382 4.865864 6.345469 6.696665 6.491148 7.131950 7.449817 7.633885 2.368056 3.887271 3.782307 4.282666 1.772401 1.770916 0.000000 10.625002 4.504439 4.382493 3.012803 2.557627 3.157768 4.397653 2.190368 3.474547 5.420694 5.132140 1.089589 2.725629 6.807019 3.219935 7.888945 8.273715 2.802622 2.821009 9.088450 8.106385 3.129833 9.689100 8.765039 9.524205 3.679909 3.911569 5.619525 5.227902 5.539896 6.051480 4.720602 0.000000 10.591017 3.903256 4.034097 2.720177 3.037521 3.967272 3.772967 2.177368 2.829749 5.125893 4.025056 1.091867 3.484530 6.340575 3.078690 7.649698 8.095849 3.927860 3.124886 8.711035 8.203347 4.380697 9.369520 8.894937 9.441431 2.514859 3.512503 5.372517 5.271243 4.503988 4.900645 3.334696 1.778828 0.000000 11.611647 4.007094 5.315994 3.448086 4.021613 4.851402 4.409195 2.135816 2.649285 5.649867 5.045972 1.094060 2.841559 6.795711 4.181276 8.025166 8.692129 4.419735 4.348494 9.508824 8.761834 4.884945 10.305781 9.614270 10.338915 2.687018 2.758381 6.133396 5.506434 5.742388 5.749887 4.481008 1.760661 1.769951 0.000000 9.282348 2.701380 4.677722 2.722117 4.120480 5.913958 3.110544 2.175927 2.708795 3.292229 4.593003 3.484651 1.091851 4.347761 3.716702 5.062779 5.831405 4.010822 5.347084 6.988812 5.743386 5.205965 7.903525 6.816205 7.809224 3.775964 2.766136 3.969679 2.512463 5.217226 5.085626 4.887603 3.764797 4.325318 3.795880 0.000000 10.851692 3.553899 5.563100 3.444542 4.396977 5.699896 4.183832 2.155331 2.779259 4.821058 5.447618 2.744546 1.093486 5.898901 4.403535 6.769725 7.558846 4.219412 5.328521 8.659045 7.469311 5.080975 9.550111 8.475605 9.449742 3.658577 2.479849 5.464544 4.205811 6.169393 6.009589 5.392343 2.958570 3.783713 2.616177 1.773277 0.000000 9.558514 3.918272 4.475250 2.839870 3.090156 4.447656 3.937165 2.182440 3.469668 4.305275 5.268381 2.819904 1.088773 5.649656 3.346631 6.361139 6.820954 2.609558 4.174469 7.915262 6.474685 3.612155 8.606268 7.289411 8.308202 4.315819 3.682373 4.630868 3.636953 5.709929 6.026926 5.361761 2.576357 3.772575 3.285139 1.773894 1.763510 0.000000 6.646138 3.455221 4.416617 4.259869 6.175898 8.350054 2.864296 5.295571 4.802968 2.166051 2.815793 6.588931 5.847122 1.094286 4.758775 2.160077 2.786179 6.930653 7.201231 2.989741 3.926686 8.203709 4.199764 4.918798 5.010294 5.093503 5.480754 2.481189 3.066729 2.886178 2.347977 3.869868 7.241988 6.545729 7.217149 5.221683 6.666005 6.406663 0.000000 7.852526 2.627103 5.121469 4.152830 6.342028 8.548005 2.772550 4.743992 4.042977 2.163164 3.350645 6.179890 4.996713 1.094074 5.045672 2.156974 3.472157 6.895955 7.498800 4.192902 4.418715 8.224315 5.507261 5.684208 6.121559 4.579239 4.420404 3.063476 2.540142 3.890483 2.888175 4.238266 6.886856 6.374476 6.607531 4.207790 5.639280 5.719733 1.760243 0.000000 6.536789 4.396889 5.639966 5.113537 6.754936 8.900053 4.187342 5.833023 5.686207 2.792305 5.117070 7.338418 5.558138 2.165452 5.666467 1.094561 2.142367 6.916339 8.058447 3.405374 2.637781 8.275485 4.569130 4.025385 4.794504 6.467017 6.018455 3.196347 2.536019 5.297148 4.973888 6.112215 7.747578 7.727302 7.891258 4.574332 6.315212 5.928124 3.060868 2.486928 0.000000 6.534306 4.956005 6.246818 5.955598 7.766549 9.959482 4.716355 6.799399 6.369372 3.482589 5.167133 8.268388 6.831742 2.156196 6.495243 1.094750 2.140142 8.169622 8.970480 2.732902 3.324448 9.518242 4.086508 4.509206 4.792086 6.940336 6.762719 3.821004 3.732999 5.273719 4.709834 6.210155 8.818269 8.473920 8.816105 5.912931 7.575478 7.323770 2.479417 2.434567 1.759735 0.000000 8.207832 5.093723 3.658415 3.246308 2.157399 3.316948 4.485766 3.490578 4.932123 4.528349 5.623684 3.902899 3.057837 6.014078 2.852314 6.511447 6.481796 1.076010 3.238063 7.450473 5.822216 2.240362 7.809245 6.257252 7.251783 5.602918 5.470924 4.333379 4.009063 5.657503 6.538778 5.841344 3.324902 4.502508 4.732558 3.417324 3.897388 2.143355 6.642063 6.453736 6.196762 7.587040 0.000000 9.201309 5.789003 3.068030 3.699936 2.143123 2.142191 4.892101 4.226412 5.279898 5.783891 4.884229 3.604429 5.239118 7.148966 2.774088 8.212254 8.089958 3.242598 1.078847 8.465977 7.916776 3.204136 8.672757 8.131560 8.501102 5.093838 6.185256 5.423439 6.067624 4.644723 5.958114 4.475260 3.321541 3.044571 4.567162 5.942898 5.920049 4.964915 7.177331 7.626207 8.431357 9.157896 4.216820 0.000000 4.875327 6.070914 5.832776 6.444303 7.860739 9.917329 5.289060 7.672609 7.411916 4.195819 5.159979 8.948773 8.061851 3.221396 6.540957 2.727045 2.154423 8.493150 8.843448 1.085326 3.387900 9.721240 2.140272 3.871818 3.376913 7.726222 8.101382 3.920664 4.881759 4.761353 4.787409 6.212633 9.442837 8.883996 9.694026 7.355421 8.975493 8.407413 2.691400 4.015954 3.751951 2.591253 8.134415 8.836475 0.000000 4.875167 5.599411 5.093069 5.285602 6.097909 8.001281 4.902954 6.244411 6.659217 3.439350 5.869878 7.579808 5.868066 3.663020 5.299092 2.744697 2.152630 6.013145 7.355680 3.388027 1.084984 7.259372 3.871448 2.141440 3.376072 7.447749 7.173535 3.114700 3.072200 5.693645 6.104063 6.839076 7.679071 7.972460 8.340729 5.075234 6.801345 5.798646 4.339025 4.428206 2.406959 3.623314 5.246620 7.872444 4.290912 0.000000 9.937183 7.368762 5.326294 5.314103 3.244793 2.156145 6.768214 5.296061 6.828472 7.098427 7.616709 4.872952 5.085889 8.622147 4.627299 9.202073 9.040860 2.200943 3.175323 9.866391 8.300237 1.079239 10.015642 8.459630 9.338397 7.241391 7.327689 6.795597 6.712023 7.552827 8.649641 7.540197 3.857726 5.288502 5.569300 5.797350 5.567137 4.108622 9.123720 9.067320 8.941281 10.283487 2.757902 4.193478 10.567606 7.797179 0.000000 2.873157 7.886463 6.301706 7.617985 8.396242 10.163848 6.807492 9.026856 9.092160 5.727230 6.604421 10.143291 9.427980 5.255085 7.279514 4.684337 3.418021 8.971087 9.203417 2.157255 3.869655 10.027425 1.083155 3.405110 2.153977 9.368756 9.911797 5.021168 6.358317 5.865011 6.516471 7.580151 10.444001 10.000685 11.041506 8.840583 10.450545 9.528633 4.767242 6.225657 5.522067 4.806626 8.702394 9.183525 2.470955 4.954584 10.805057 0.000000 2.872185 7.528019 5.620351 6.663084 6.768786 8.298743 6.510249 7.845470 8.487543 5.196795 7.172138 8.954827 7.632810 5.537070 6.183489 4.695290 3.417440 6.664468 7.779491 3.869580 2.158595 7.657581 3.405507 1.083052 2.152424 9.138688 9.166812 4.418225 5.099515 6.643626 7.537300 8.100655 8.876539 9.197029 9.870930 7.053672 8.650939 7.324891 5.858697 6.499675 4.712201 5.434977 6.083001 8.255705 4.954857 2.471805 8.108562 4.297815 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948013 0.1134851 0.0913133 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= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.60D-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 -1513.78007964672 -1513.78007965 1 1.508077813280e+03 -8.309245194259e+03 2.905082266058e+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. 15177 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= 2.54D+02 4.56D+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= 4.21D+01 8.74D-01. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.94D-01 6.22D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.34D-03 3.44D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.74D-06 1.81D-04. 131 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 7.50D-09 8.23D-06. 39 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.06D-11 2.47D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.31D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 908 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.638 -17.028 378.143 32.787 3.627 320.629 352.836 -19.572 410.512 40.225 2.525 368.908 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT180869.700S Tue Dec 7 09:16:51 2021 1.35851032e+00 -3.22971773e+00 1.13557114e+00 3.35637961e+02 -1.70284505e+01 3.78143230e+02 3.27866350e+01 3.62674731e+00 3.20628890e+02 -7.0408 -0.0005 0.0004 0.0010 2.8330 6.5351 13.5780 22.2724 29.8832 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/CONF323/ #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 CONF323 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 2382.3691831153 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 -0.0610568529 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.090858 0.000000 6.609091 4.167505 0.000000 8.221131 2.292815 2.283342 0.000000 8.275632 4.644688 2.292039 2.370355 0.000000 9.668845 6.684473 4.171070 4.482411 2.217053 0.000000 7.886205 1.429487 2.821046 1.513199 3.777848 5.928780 0.000000 9.622526 2.340979 3.703066 1.507602 2.966757 4.679187 2.477023 0.000000 10.118614 1.425053 4.469115 2.302119 4.324230 6.082648 2.304660 1.535742 0.000000 6.730908 2.393014 3.118542 2.496937 4.355352 6.570783 1.529627 3.551173 3.557971 0.000000 8.018548 2.416888 2.980063 2.518326 4.411663 6.392085 1.530154 3.508407 3.083615 2.572531 0.000000 10.617740 3.666513 4.262856 2.557545 2.956334 3.993372 3.728132 1.528018 2.512523 4.937904 4.372348 0.000000 9.779550 3.012934 4.547435 2.508995 3.538607 5.116529 3.340087 1.533088 2.508633 3.882741 4.684986 2.535359 0.000000 6.792337 2.983935 4.401960 3.888090 5.862365 8.076337 2.571451 4.789880 4.381449 1.531418 3.100951 6.204856 5.093112 0.000000 7.557780 3.566868 1.225150 1.341558 1.445981 3.596929 2.468564 2.581969 3.589492 3.072346 3.050018 3.123926 3.421063 4.526324 0.000000 6.074770 4.337064 5.297223 5.041670 6.740625 8.919710 3.934478 5.949083 5.709153 2.553153 4.566755 7.412736 5.951563 1.542648 5.513940 0.000000 4.564059 5.299641 5.044058 5.420287 6.687313 8.757889 4.529224 6.566229 6.590993 3.076256 5.015278 7.933258 6.618201 2.547823 5.527471 1.511512 0.000000 8.514581 5.298391 3.364948 3.195355 1.384731 2.258372 4.599806 3.464155 4.965108 4.909638 5.516521 3.504034 3.432404 6.438076 2.542598 7.100583 7.028762 0.000000 9.012114 5.668265 3.026865 3.448673 1.369013 1.314056 4.814388 3.883525 5.162162 5.556329 5.133714 3.351222 4.625405 7.018121 2.492340 7.967691 7.845701 2.214815 0.000000 4.027376 6.075351 5.409466 6.155536 7.351124 9.361835 5.183433 7.427230 7.374491 3.925567 5.274006 8.706784 7.694827 3.250911 6.127014 2.528011 1.400340 7.861184 8.371810 0.000000 4.027953 5.816546 4.974904 5.503836 6.346858 8.273487 4.966839 6.636892 6.961329 3.490006 5.674545 7.947108 6.489701 3.502586 5.414998 2.538057 1.398415 6.456056 7.524434 2.400594 0.000000 9.372824 6.490247 4.314422 4.353500 2.189032 1.382669 5.816415 4.460905 5.976836 6.235481 6.584334 4.064143 4.483379 7.766329 3.601808 8.447264 8.308464 1.367544 2.149669 9.076574 7.681713 0.000000 2.735100 7.155460 5.699020 6.871453 7.680611 9.513029 6.101157 8.243066 8.368375 4.897706 6.112748 9.418153 8.529012 4.503241 6.581652 3.817496 2.436383 8.159512 8.590055 1.392892 2.786507 9.267019 0.000000 2.733774 6.935874 5.283773 6.288673 6.715187 8.432198 5.917137 7.531919 8.003832 4.553367 6.465565 8.713765 7.449010 4.691249 5.917542 3.825680 2.436385 6.800990 7.757380 2.786531 1.394789 7.890439 2.425191 0.000000 1.770547 7.519024 5.626956 6.915360 7.370487 9.057221 6.409421 8.273827 8.635796 5.143598 6.646031 9.406152 8.401522 5.080524 6.470795 4.304337 2.793512 7.654781 8.285459 2.396401 2.396357 8.695203 1.391378 1.389432 0.000000 10.532784 2.087031 4.622431 2.746204 4.595457 6.196719 2.709007 2.184665 1.096281 4.159594 2.922853 2.606795 3.449053 4.894593 3.854914 6.339666 7.166356 5.448355 5.192776 7.785790 7.632717 6.330390 8.743183 8.606597 9.104049 0.000000 10.951543 2.047813 5.496329 3.260656 5.153189 6.789555 3.235267 2.195624 1.089410 4.285375 4.074006 3.003119 2.621621 4.952375 4.558569 6.179014 7.209573 5.603080 5.995283 8.083532 7.577268 6.576255 9.151528 8.704026 9.414356 1.783905 0.000000 5.799466 3.325501 2.478889 2.728255 4.059882 6.215419 2.138898 4.049832 4.330540 1.090910 2.840089 5.281291 4.434706 2.161494 2.791001 2.828861 2.772462 4.646261 5.205230 3.470379 2.978999 5.924410 4.195398 3.795283 4.315529 4.830459 5.163058 0.000000 7.049611 2.578412 3.617957 2.643896 4.341038 6.508810 2.125570 3.391704 3.593985 1.094607 3.481064 4.858282 3.279347 2.161049 3.304210 2.745424 3.357759 4.593294 5.654883 4.476592 3.462342 5.958133 5.424824 4.615657 5.463213 4.420795 4.134844 1.762576 0.000000 7.209382 3.366041 2.450704 2.901098 4.326412 6.241710 2.177290 4.163162 4.032890 2.788536 1.088313 4.932685 5.300430 3.349932 2.951466 4.633266 4.749085 5.488996 4.960110 4.811034 5.348403 6.506615 5.451975 5.936570 5.968222 3.886072 5.064217 2.628181 3.785818 0.000000 8.269696 2.596894 3.972541 3.435050 5.471214 7.476378 2.143419 4.259026 3.496872 2.871290 1.091089 5.211019 5.328431 2.829920 4.092113 4.323529 4.950827 6.521020 6.222771 5.108426 5.841375 7.631813 6.088621 6.722311 6.813532 3.318216 4.324031 3.307890 3.818951 1.775260 0.000000 8.929452 2.728495 3.322605 2.676444 4.370014 6.130661 2.169382 3.363957 2.886709 3.506216 1.091883 3.881302 4.755744 4.130284 3.206735 5.622065 6.095612 5.571382 4.865864 6.345469 6.696665 6.491148 7.131950 7.449817 7.633885 2.368056 3.887271 3.782307 4.282666 1.772401 1.770916 0.000000 10.625002 4.504439 4.382493 3.012803 2.557627 3.157768 4.397653 2.190368 3.474547 5.420694 5.132140 1.089589 2.725629 6.807019 3.219935 7.888945 8.273715 2.802622 2.821009 9.088450 8.106385 3.129833 9.689100 8.765039 9.524205 3.679909 3.911569 5.619525 5.227902 5.539896 6.051480 4.720602 0.000000 10.591017 3.903256 4.034097 2.720177 3.037521 3.967272 3.772967 2.177368 2.829749 5.125893 4.025056 1.091867 3.484530 6.340575 3.078690 7.649698 8.095849 3.927860 3.124886 8.711035 8.203347 4.380697 9.369520 8.894937 9.441431 2.514859 3.512503 5.372517 5.271243 4.503988 4.900645 3.334696 1.778828 0.000000 11.611647 4.007094 5.315994 3.448086 4.021613 4.851402 4.409195 2.135816 2.649285 5.649867 5.045972 1.094060 2.841559 6.795711 4.181276 8.025166 8.692129 4.419735 4.348494 9.508824 8.761834 4.884945 10.305781 9.614270 10.338915 2.687018 2.758381 6.133396 5.506434 5.742388 5.749887 4.481008 1.760661 1.769951 0.000000 9.282348 2.701380 4.677722 2.722117 4.120480 5.913958 3.110544 2.175927 2.708795 3.292229 4.593003 3.484651 1.091851 4.347761 3.716702 5.062779 5.831405 4.010822 5.347084 6.988812 5.743386 5.205965 7.903525 6.816205 7.809224 3.775964 2.766136 3.969679 2.512463 5.217226 5.085626 4.887603 3.764797 4.325318 3.795880 0.000000 10.851692 3.553899 5.563100 3.444542 4.396977 5.699896 4.183832 2.155331 2.779259 4.821058 5.447618 2.744546 1.093486 5.898901 4.403535 6.769725 7.558846 4.219412 5.328521 8.659045 7.469311 5.080975 9.550111 8.475605 9.449742 3.658577 2.479849 5.464544 4.205811 6.169393 6.009589 5.392343 2.958570 3.783713 2.616177 1.773277 0.000000 9.558514 3.918272 4.475250 2.839870 3.090156 4.447656 3.937165 2.182440 3.469668 4.305275 5.268381 2.819904 1.088773 5.649656 3.346631 6.361139 6.820954 2.609558 4.174469 7.915262 6.474685 3.612155 8.606268 7.289411 8.308202 4.315819 3.682373 4.630868 3.636953 5.709929 6.026926 5.361761 2.576357 3.772575 3.285139 1.773894 1.763510 0.000000 6.646138 3.455221 4.416617 4.259869 6.175898 8.350054 2.864296 5.295571 4.802968 2.166051 2.815793 6.588931 5.847122 1.094286 4.758775 2.160077 2.786179 6.930653 7.201231 2.989741 3.926686 8.203709 4.199764 4.918798 5.010294 5.093503 5.480754 2.481189 3.066729 2.886178 2.347977 3.869868 7.241988 6.545729 7.217149 5.221683 6.666005 6.406663 0.000000 7.852526 2.627103 5.121469 4.152830 6.342028 8.548005 2.772550 4.743992 4.042977 2.163164 3.350645 6.179890 4.996713 1.094074 5.045672 2.156974 3.472157 6.895955 7.498800 4.192902 4.418715 8.224315 5.507261 5.684208 6.121559 4.579239 4.420404 3.063476 2.540142 3.890483 2.888175 4.238266 6.886856 6.374476 6.607531 4.207790 5.639280 5.719733 1.760243 0.000000 6.536789 4.396889 5.639966 5.113537 6.754936 8.900053 4.187342 5.833023 5.686207 2.792305 5.117070 7.338418 5.558138 2.165452 5.666467 1.094561 2.142367 6.916339 8.058447 3.405374 2.637781 8.275485 4.569130 4.025385 4.794504 6.467017 6.018455 3.196347 2.536019 5.297148 4.973888 6.112215 7.747578 7.727302 7.891258 4.574332 6.315212 5.928124 3.060868 2.486928 0.000000 6.534306 4.956005 6.246818 5.955598 7.766549 9.959482 4.716355 6.799399 6.369372 3.482589 5.167133 8.268388 6.831742 2.156196 6.495243 1.094750 2.140142 8.169622 8.970480 2.732902 3.324448 9.518242 4.086508 4.509206 4.792086 6.940336 6.762719 3.821004 3.732999 5.273719 4.709834 6.210155 8.818269 8.473920 8.816105 5.912931 7.575478 7.323770 2.479417 2.434567 1.759735 0.000000 8.207832 5.093723 3.658415 3.246308 2.157399 3.316948 4.485766 3.490578 4.932123 4.528349 5.623684 3.902899 3.057837 6.014078 2.852314 6.511447 6.481796 1.076010 3.238063 7.450473 5.822216 2.240362 7.809245 6.257252 7.251783 5.602918 5.470924 4.333379 4.009063 5.657503 6.538778 5.841344 3.324902 4.502508 4.732558 3.417324 3.897388 2.143355 6.642063 6.453736 6.196762 7.587040 0.000000 9.201309 5.789003 3.068030 3.699936 2.143123 2.142191 4.892101 4.226412 5.279898 5.783891 4.884229 3.604429 5.239118 7.148966 2.774088 8.212254 8.089958 3.242598 1.078847 8.465977 7.916776 3.204136 8.672757 8.131560 8.501102 5.093838 6.185256 5.423439 6.067624 4.644723 5.958114 4.475260 3.321541 3.044571 4.567162 5.942898 5.920049 4.964915 7.177331 7.626207 8.431357 9.157896 4.216820 0.000000 4.875327 6.070914 5.832776 6.444303 7.860739 9.917329 5.289060 7.672609 7.411916 4.195819 5.159979 8.948773 8.061851 3.221396 6.540957 2.727045 2.154423 8.493150 8.843448 1.085326 3.387900 9.721240 2.140272 3.871818 3.376913 7.726222 8.101382 3.920664 4.881759 4.761353 4.787409 6.212633 9.442837 8.883996 9.694026 7.355421 8.975493 8.407413 2.691400 4.015954 3.751951 2.591253 8.134415 8.836475 0.000000 4.875167 5.599411 5.093069 5.285602 6.097909 8.001281 4.902954 6.244411 6.659217 3.439350 5.869878 7.579808 5.868066 3.663020 5.299092 2.744697 2.152630 6.013145 7.355680 3.388027 1.084984 7.259372 3.871448 2.141440 3.376072 7.447749 7.173535 3.114700 3.072200 5.693645 6.104063 6.839076 7.679071 7.972460 8.340729 5.075234 6.801345 5.798646 4.339025 4.428206 2.406959 3.623314 5.246620 7.872444 4.290912 0.000000 9.937183 7.368762 5.326294 5.314103 3.244793 2.156145 6.768214 5.296061 6.828472 7.098427 7.616709 4.872952 5.085889 8.622147 4.627299 9.202073 9.040860 2.200943 3.175323 9.866391 8.300237 1.079239 10.015642 8.459630 9.338397 7.241391 7.327689 6.795597 6.712023 7.552827 8.649641 7.540197 3.857726 5.288502 5.569300 5.797350 5.567137 4.108622 9.123720 9.067320 8.941281 10.283487 2.757902 4.193478 10.567606 7.797179 0.000000 2.873157 7.886463 6.301706 7.617985 8.396242 10.163848 6.807492 9.026856 9.092160 5.727230 6.604421 10.143291 9.427980 5.255085 7.279514 4.684337 3.418021 8.971087 9.203417 2.157255 3.869655 10.027425 1.083155 3.405110 2.153977 9.368756 9.911797 5.021168 6.358317 5.865011 6.516471 7.580151 10.444001 10.000685 11.041506 8.840583 10.450545 9.528633 4.767242 6.225657 5.522067 4.806626 8.702394 9.183525 2.470955 4.954584 10.805057 0.000000 2.872185 7.528019 5.620351 6.663084 6.768786 8.298743 6.510249 7.845470 8.487543 5.196795 7.172138 8.954827 7.632810 5.537070 6.183489 4.695290 3.417440 6.664468 7.779491 3.869580 2.158595 7.657581 3.405507 1.083052 2.152424 9.138688 9.166812 4.418225 5.099515 6.643626 7.537300 8.100655 8.876539 9.197029 9.870930 7.053672 8.650939 7.324891 5.858697 6.499675 4.712201 5.434977 6.083001 8.255705 4.954857 2.471805 8.108562 4.297815 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948013 0.1134851 0.0913133 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= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.60D-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 -1513.78007964676 -1513.78007965 1 1.508077813114e+03 -8.309245194260e+03 2.905082266225e+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. PT1500.800S Tue Dec 7 09:18:00 2021 GINC-BELVIS14 PAULAPLA 07-Dec-2021 0 Wavefunction oxpoconazole CONF323 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7800796 RMSD=2.941e-09 Dipole=2.6676398,2.3522389,-0.9575043 Quadrupole=2.0443424,-15.697902,13.6535596,1.8176934,-0.0379209,7.7987375 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.076893446 0.2760893734 0.1766256719 0 2.9138860113 1.6210239603 0.1494677161 0 0.236555206 -1.402646368 1.1777727781 0 2.1051916701 -0.5237615667 0.2033954428 0 1.5920746493 -2.8291863314 0.0026159658 0 2.0226535378 -5.0031991179 0.0625597631 0 1.7729275077 0.894757175 0.6122682631 0 3.4905244415 -0.5831532349 -0.3883726766 0 4.0312151598 0.7370494141 0.1801523975 0 0.5515164101 1.3969258213 -0.1595748238 0 1.6625553657 1.0338655415 2.132083236 0 4.3445676127 -1.7544017794 0.0949775774 0 3.4435588222 -0.5049398467 -1.9187436578 0 0.2021594202 2.865194483 0.0999961979 0 1.2574605619 -1.5172319552 0.5102289583 0 -0.9397296666 3.3649597189 -0.8088962633 0 -2.2374140115 2.6206352429 -0.5928788276 0 1.5169963306 -3.2785816051 -1.3050107693 0 1.8779349447 -3.9153724163 0.7853543194 0 -3.0185432613 2.8708288232 0.5421068319 0 -2.6682135819 1.6338726789 -1.4852211101 0 1.7898078117 -4.6172750597 -1.2445822956 0 -4.1925559102 2.1623070283 0.7867297521 0 -3.839922515 0.9112786064 -1.2607387769 0 -4.5876108887 1.1857827136 -0.1222618667 0 4.4005540771 0.6041694705 1.2037560354 0 4.8214382523 1.1624195397 -0.4374418245 0 -0.2984258841 0.7624694222 0.0956643768 0 0.7630165297 1.2516782395 -1.2236874882 0 0.7387433409 0.5955654776 2.5047635626 0 1.6819162539 2.0948461722 2.3858939033 0 2.5064391321 0.545751615 2.6238281874 0 4.1098590766 -2.6838533628 -0.4229376764 0 4.2392090465 -1.9052972714 1.17122258 0 5.3917764865 -1.5169830907 -0.1146724136 0 2.883163443 0.3730611866 -2.2461737466 0 4.4635949355 -0.4289657401 -2.3053530037 0 2.9886500327 -1.3945748369 -2.351217803 0 -0.0931060049 3.0015268899 1.1448377452 0 1.0826968062 3.4919375991 -0.069839899 0 -0.6339531967 3.2716750828 -1.8557312671 0 -1.0962535596 4.4310111277 -0.6152129989 0 1.2499311941 -2.6259664624 -2.1177636203 0 1.983396784 -3.8319763155 1.8557908866 0 -2.7074640846 3.6321084685 1.2503557166 0 -2.0814631019 1.4192848598 -2.3722757214 0 1.8219078797 -5.3232902924 -2.0602223132 0 -4.7890543354 2.3676582808 1.6672099195 0 -4.1611067147 0.1486537183 -1.9594844682 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/CONF323/ #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 CONF323 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 2382.3691831153 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 -0.0610568529 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.090858 0.000000 6.609091 4.167505 0.000000 8.221131 2.292815 2.283342 0.000000 8.275632 4.644688 2.292039 2.370355 0.000000 9.668845 6.684473 4.171070 4.482411 2.217053 0.000000 7.886205 1.429487 2.821046 1.513199 3.777848 5.928780 0.000000 9.622526 2.340979 3.703066 1.507602 2.966757 4.679187 2.477023 0.000000 10.118614 1.425053 4.469115 2.302119 4.324230 6.082648 2.304660 1.535742 0.000000 6.730908 2.393014 3.118542 2.496937 4.355352 6.570783 1.529627 3.551173 3.557971 0.000000 8.018548 2.416888 2.980063 2.518326 4.411663 6.392085 1.530154 3.508407 3.083615 2.572531 0.000000 10.617740 3.666513 4.262856 2.557545 2.956334 3.993372 3.728132 1.528018 2.512523 4.937904 4.372348 0.000000 9.779550 3.012934 4.547435 2.508995 3.538607 5.116529 3.340087 1.533088 2.508633 3.882741 4.684986 2.535359 0.000000 6.792337 2.983935 4.401960 3.888090 5.862365 8.076337 2.571451 4.789880 4.381449 1.531418 3.100951 6.204856 5.093112 0.000000 7.557780 3.566868 1.225150 1.341558 1.445981 3.596929 2.468564 2.581969 3.589492 3.072346 3.050018 3.123926 3.421063 4.526324 0.000000 6.074770 4.337064 5.297223 5.041670 6.740625 8.919710 3.934478 5.949083 5.709153 2.553153 4.566755 7.412736 5.951563 1.542648 5.513940 0.000000 4.564059 5.299641 5.044058 5.420287 6.687313 8.757889 4.529224 6.566229 6.590993 3.076256 5.015278 7.933258 6.618201 2.547823 5.527471 1.511512 0.000000 8.514581 5.298391 3.364948 3.195355 1.384731 2.258372 4.599806 3.464155 4.965108 4.909638 5.516521 3.504034 3.432404 6.438076 2.542598 7.100583 7.028762 0.000000 9.012114 5.668265 3.026865 3.448673 1.369013 1.314056 4.814388 3.883525 5.162162 5.556329 5.133714 3.351222 4.625405 7.018121 2.492340 7.967691 7.845701 2.214815 0.000000 4.027376 6.075351 5.409466 6.155536 7.351124 9.361835 5.183433 7.427230 7.374491 3.925567 5.274006 8.706784 7.694827 3.250911 6.127014 2.528011 1.400340 7.861184 8.371810 0.000000 4.027953 5.816546 4.974904 5.503836 6.346858 8.273487 4.966839 6.636892 6.961329 3.490006 5.674545 7.947108 6.489701 3.502586 5.414998 2.538057 1.398415 6.456056 7.524434 2.400594 0.000000 9.372824 6.490247 4.314422 4.353500 2.189032 1.382669 5.816415 4.460905 5.976836 6.235481 6.584334 4.064143 4.483379 7.766329 3.601808 8.447264 8.308464 1.367544 2.149669 9.076574 7.681713 0.000000 2.735100 7.155460 5.699020 6.871453 7.680611 9.513029 6.101157 8.243066 8.368375 4.897706 6.112748 9.418153 8.529012 4.503241 6.581652 3.817496 2.436383 8.159512 8.590055 1.392892 2.786507 9.267019 0.000000 2.733774 6.935874 5.283773 6.288673 6.715187 8.432198 5.917137 7.531919 8.003832 4.553367 6.465565 8.713765 7.449010 4.691249 5.917542 3.825680 2.436385 6.800990 7.757380 2.786531 1.394789 7.890439 2.425191 0.000000 1.770547 7.519024 5.626956 6.915360 7.370487 9.057221 6.409421 8.273827 8.635796 5.143598 6.646031 9.406152 8.401522 5.080524 6.470795 4.304337 2.793512 7.654781 8.285459 2.396401 2.396357 8.695203 1.391378 1.389432 0.000000 10.532784 2.087031 4.622431 2.746204 4.595457 6.196719 2.709007 2.184665 1.096281 4.159594 2.922853 2.606795 3.449053 4.894593 3.854914 6.339666 7.166356 5.448355 5.192776 7.785790 7.632717 6.330390 8.743183 8.606597 9.104049 0.000000 10.951543 2.047813 5.496329 3.260656 5.153189 6.789555 3.235267 2.195624 1.089410 4.285375 4.074006 3.003119 2.621621 4.952375 4.558569 6.179014 7.209573 5.603080 5.995283 8.083532 7.577268 6.576255 9.151528 8.704026 9.414356 1.783905 0.000000 5.799466 3.325501 2.478889 2.728255 4.059882 6.215419 2.138898 4.049832 4.330540 1.090910 2.840089 5.281291 4.434706 2.161494 2.791001 2.828861 2.772462 4.646261 5.205230 3.470379 2.978999 5.924410 4.195398 3.795283 4.315529 4.830459 5.163058 0.000000 7.049611 2.578412 3.617957 2.643896 4.341038 6.508810 2.125570 3.391704 3.593985 1.094607 3.481064 4.858282 3.279347 2.161049 3.304210 2.745424 3.357759 4.593294 5.654883 4.476592 3.462342 5.958133 5.424824 4.615657 5.463213 4.420795 4.134844 1.762576 0.000000 7.209382 3.366041 2.450704 2.901098 4.326412 6.241710 2.177290 4.163162 4.032890 2.788536 1.088313 4.932685 5.300430 3.349932 2.951466 4.633266 4.749085 5.488996 4.960110 4.811034 5.348403 6.506615 5.451975 5.936570 5.968222 3.886072 5.064217 2.628181 3.785818 0.000000 8.269696 2.596894 3.972541 3.435050 5.471214 7.476378 2.143419 4.259026 3.496872 2.871290 1.091089 5.211019 5.328431 2.829920 4.092113 4.323529 4.950827 6.521020 6.222771 5.108426 5.841375 7.631813 6.088621 6.722311 6.813532 3.318216 4.324031 3.307890 3.818951 1.775260 0.000000 8.929452 2.728495 3.322605 2.676444 4.370014 6.130661 2.169382 3.363957 2.886709 3.506216 1.091883 3.881302 4.755744 4.130284 3.206735 5.622065 6.095612 5.571382 4.865864 6.345469 6.696665 6.491148 7.131950 7.449817 7.633885 2.368056 3.887271 3.782307 4.282666 1.772401 1.770916 0.000000 10.625002 4.504439 4.382493 3.012803 2.557627 3.157768 4.397653 2.190368 3.474547 5.420694 5.132140 1.089589 2.725629 6.807019 3.219935 7.888945 8.273715 2.802622 2.821009 9.088450 8.106385 3.129833 9.689100 8.765039 9.524205 3.679909 3.911569 5.619525 5.227902 5.539896 6.051480 4.720602 0.000000 10.591017 3.903256 4.034097 2.720177 3.037521 3.967272 3.772967 2.177368 2.829749 5.125893 4.025056 1.091867 3.484530 6.340575 3.078690 7.649698 8.095849 3.927860 3.124886 8.711035 8.203347 4.380697 9.369520 8.894937 9.441431 2.514859 3.512503 5.372517 5.271243 4.503988 4.900645 3.334696 1.778828 0.000000 11.611647 4.007094 5.315994 3.448086 4.021613 4.851402 4.409195 2.135816 2.649285 5.649867 5.045972 1.094060 2.841559 6.795711 4.181276 8.025166 8.692129 4.419735 4.348494 9.508824 8.761834 4.884945 10.305781 9.614270 10.338915 2.687018 2.758381 6.133396 5.506434 5.742388 5.749887 4.481008 1.760661 1.769951 0.000000 9.282348 2.701380 4.677722 2.722117 4.120480 5.913958 3.110544 2.175927 2.708795 3.292229 4.593003 3.484651 1.091851 4.347761 3.716702 5.062779 5.831405 4.010822 5.347084 6.988812 5.743386 5.205965 7.903525 6.816205 7.809224 3.775964 2.766136 3.969679 2.512463 5.217226 5.085626 4.887603 3.764797 4.325318 3.795880 0.000000 10.851692 3.553899 5.563100 3.444542 4.396977 5.699896 4.183832 2.155331 2.779259 4.821058 5.447618 2.744546 1.093486 5.898901 4.403535 6.769725 7.558846 4.219412 5.328521 8.659045 7.469311 5.080975 9.550111 8.475605 9.449742 3.658577 2.479849 5.464544 4.205811 6.169393 6.009589 5.392343 2.958570 3.783713 2.616177 1.773277 0.000000 9.558514 3.918272 4.475250 2.839870 3.090156 4.447656 3.937165 2.182440 3.469668 4.305275 5.268381 2.819904 1.088773 5.649656 3.346631 6.361139 6.820954 2.609558 4.174469 7.915262 6.474685 3.612155 8.606268 7.289411 8.308202 4.315819 3.682373 4.630868 3.636953 5.709929 6.026926 5.361761 2.576357 3.772575 3.285139 1.773894 1.763510 0.000000 6.646138 3.455221 4.416617 4.259869 6.175898 8.350054 2.864296 5.295571 4.802968 2.166051 2.815793 6.588931 5.847122 1.094286 4.758775 2.160077 2.786179 6.930653 7.201231 2.989741 3.926686 8.203709 4.199764 4.918798 5.010294 5.093503 5.480754 2.481189 3.066729 2.886178 2.347977 3.869868 7.241988 6.545729 7.217149 5.221683 6.666005 6.406663 0.000000 7.852526 2.627103 5.121469 4.152830 6.342028 8.548005 2.772550 4.743992 4.042977 2.163164 3.350645 6.179890 4.996713 1.094074 5.045672 2.156974 3.472157 6.895955 7.498800 4.192902 4.418715 8.224315 5.507261 5.684208 6.121559 4.579239 4.420404 3.063476 2.540142 3.890483 2.888175 4.238266 6.886856 6.374476 6.607531 4.207790 5.639280 5.719733 1.760243 0.000000 6.536789 4.396889 5.639966 5.113537 6.754936 8.900053 4.187342 5.833023 5.686207 2.792305 5.117070 7.338418 5.558138 2.165452 5.666467 1.094561 2.142367 6.916339 8.058447 3.405374 2.637781 8.275485 4.569130 4.025385 4.794504 6.467017 6.018455 3.196347 2.536019 5.297148 4.973888 6.112215 7.747578 7.727302 7.891258 4.574332 6.315212 5.928124 3.060868 2.486928 0.000000 6.534306 4.956005 6.246818 5.955598 7.766549 9.959482 4.716355 6.799399 6.369372 3.482589 5.167133 8.268388 6.831742 2.156196 6.495243 1.094750 2.140142 8.169622 8.970480 2.732902 3.324448 9.518242 4.086508 4.509206 4.792086 6.940336 6.762719 3.821004 3.732999 5.273719 4.709834 6.210155 8.818269 8.473920 8.816105 5.912931 7.575478 7.323770 2.479417 2.434567 1.759735 0.000000 8.207832 5.093723 3.658415 3.246308 2.157399 3.316948 4.485766 3.490578 4.932123 4.528349 5.623684 3.902899 3.057837 6.014078 2.852314 6.511447 6.481796 1.076010 3.238063 7.450473 5.822216 2.240362 7.809245 6.257252 7.251783 5.602918 5.470924 4.333379 4.009063 5.657503 6.538778 5.841344 3.324902 4.502508 4.732558 3.417324 3.897388 2.143355 6.642063 6.453736 6.196762 7.587040 0.000000 9.201309 5.789003 3.068030 3.699936 2.143123 2.142191 4.892101 4.226412 5.279898 5.783891 4.884229 3.604429 5.239118 7.148966 2.774088 8.212254 8.089958 3.242598 1.078847 8.465977 7.916776 3.204136 8.672757 8.131560 8.501102 5.093838 6.185256 5.423439 6.067624 4.644723 5.958114 4.475260 3.321541 3.044571 4.567162 5.942898 5.920049 4.964915 7.177331 7.626207 8.431357 9.157896 4.216820 0.000000 4.875327 6.070914 5.832776 6.444303 7.860739 9.917329 5.289060 7.672609 7.411916 4.195819 5.159979 8.948773 8.061851 3.221396 6.540957 2.727045 2.154423 8.493150 8.843448 1.085326 3.387900 9.721240 2.140272 3.871818 3.376913 7.726222 8.101382 3.920664 4.881759 4.761353 4.787409 6.212633 9.442837 8.883996 9.694026 7.355421 8.975493 8.407413 2.691400 4.015954 3.751951 2.591253 8.134415 8.836475 0.000000 4.875167 5.599411 5.093069 5.285602 6.097909 8.001281 4.902954 6.244411 6.659217 3.439350 5.869878 7.579808 5.868066 3.663020 5.299092 2.744697 2.152630 6.013145 7.355680 3.388027 1.084984 7.259372 3.871448 2.141440 3.376072 7.447749 7.173535 3.114700 3.072200 5.693645 6.104063 6.839076 7.679071 7.972460 8.340729 5.075234 6.801345 5.798646 4.339025 4.428206 2.406959 3.623314 5.246620 7.872444 4.290912 0.000000 9.937183 7.368762 5.326294 5.314103 3.244793 2.156145 6.768214 5.296061 6.828472 7.098427 7.616709 4.872952 5.085889 8.622147 4.627299 9.202073 9.040860 2.200943 3.175323 9.866391 8.300237 1.079239 10.015642 8.459630 9.338397 7.241391 7.327689 6.795597 6.712023 7.552827 8.649641 7.540197 3.857726 5.288502 5.569300 5.797350 5.567137 4.108622 9.123720 9.067320 8.941281 10.283487 2.757902 4.193478 10.567606 7.797179 0.000000 2.873157 7.886463 6.301706 7.617985 8.396242 10.163848 6.807492 9.026856 9.092160 5.727230 6.604421 10.143291 9.427980 5.255085 7.279514 4.684337 3.418021 8.971087 9.203417 2.157255 3.869655 10.027425 1.083155 3.405110 2.153977 9.368756 9.911797 5.021168 6.358317 5.865011 6.516471 7.580151 10.444001 10.000685 11.041506 8.840583 10.450545 9.528633 4.767242 6.225657 5.522067 4.806626 8.702394 9.183525 2.470955 4.954584 10.805057 0.000000 2.872185 7.528019 5.620351 6.663084 6.768786 8.298743 6.510249 7.845470 8.487543 5.196795 7.172138 8.954827 7.632810 5.537070 6.183489 4.695290 3.417440 6.664468 7.779491 3.869580 2.158595 7.657581 3.405507 1.083052 2.152424 9.138688 9.166812 4.418225 5.099515 6.643626 7.537300 8.100655 8.876539 9.197029 9.870930 7.053672 8.650939 7.324891 5.858697 6.499675 4.712201 5.434977 6.083001 8.255705 4.954857 2.471805 8.108562 4.297815 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948013 0.1134851 0.0913133 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= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.60D-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 -1513.78007964676 -1513.78007965 1 1.508077813114e+03 -8.309245194260e+03 2.905082266225e+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 5.0846 243.84 0.0092 0.000 93 98 -0.22554 94 97 0.11813 94 98 -0.23013 95 97 -0.38563 95 98 -0.14101 96 97 0.41545 96 98 0.15966 -1513.59322366 2 Singlet-A 5.3312 232.56 0.0297 0.000 91 99 -0.12544 95 98 0.11764 95 99 0.46890 95 101 -0.11819 96 98 0.12386 96 99 0.43733 96 101 -0.10871 3 Singlet-A 5.5756 222.37 0.1817 0.000 93 97 0.15160 94 97 0.19145 95 98 -0.38488 96 97 -0.24629 96 98 0.45356 4 Singlet-A 5.6117 220.94 0.0040 0.000 95 97 0.53334 96 97 0.45407 5 Singlet-A 5.6959 217.67 0.0001 0.000 95 98 0.51897 95 99 -0.12141 96 98 0.44584 96 99 -0.10886 6 Singlet-A 5.7265 216.51 0.0073 0.000 95 99 -0.45407 96 99 0.51739 7 Singlet-A 5.8113 213.35 0.0024 0.000 95 100 -0.32944 95 101 -0.12635 95 102 -0.28352 96 100 0.35857 96 101 0.13283 96 102 0.30521 8 Singlet-A 5.8511 211.90 0.0098 0.000 89 99 -0.22486 91 98 0.12723 91 99 0.56313 91 101 -0.16082 93 99 0.11129 95 99 0.18117 9 Singlet-A 6.0651 204.42 0.0169 0.000 93 99 -0.11318 94 99 0.14464 95 100 0.24872 95 101 -0.13819 95 103 0.20808 96 100 0.43194 96 101 -0.15632 96 102 -0.23337 10 Singlet-A 6.0720 204.19 0.0332 0.000 91 99 -0.13826 93 98 0.15119 93 99 0.24405 94 98 -0.18049 94 99 -0.31798 95 100 0.32103 95 102 -0.23372 96 103 0.20350 PT78786.700S Tue Dec 7 10:12:58 2021 GINC-BELVIS14 PAULAPLA 07-Dec-2021 0 Electronic spectrum oxpoconazole CONF323 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7800796 RMSD=2.715e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.076893446 0.2760893734 0.1766256719 0 2.9138860113 1.6210239603 0.1494677161 0 0.236555206 -1.402646368 1.1777727781 0 2.1051916701 -0.5237615667 0.2033954428 0 1.5920746493 -2.8291863314 0.0026159658 0 2.0226535378 -5.0031991179 0.0625597631 0 1.7729275077 0.894757175 0.6122682631 0 3.4905244415 -0.5831532349 -0.3883726766 0 4.0312151598 0.7370494141 0.1801523975 0 0.5515164101 1.3969258213 -0.1595748238 0 1.6625553657 1.0338655415 2.132083236 0 4.3445676127 -1.7544017794 0.0949775774 0 3.4435588222 -0.5049398467 -1.9187436578 0 0.2021594202 2.865194483 0.0999961979 0 1.2574605619 -1.5172319552 0.5102289583 0 -0.9397296666 3.3649597189 -0.8088962633 0 -2.2374140115 2.6206352429 -0.5928788276 0 1.5169963306 -3.2785816051 -1.3050107693 0 1.8779349447 -3.9153724163 0.7853543194 0 -3.0185432613 2.8708288232 0.5421068319 0 -2.6682135819 1.6338726789 -1.4852211101 0 1.7898078117 -4.6172750597 -1.2445822956 0 -4.1925559102 2.1623070283 0.7867297521 0 -3.839922515 0.9112786064 -1.2607387769 0 -4.5876108887 1.1857827136 -0.1222618667 0 4.4005540771 0.6041694705 1.2037560354 0 4.8214382523 1.1624195397 -0.4374418245 0 -0.2984258841 0.7624694222 0.0956643768 0 0.7630165297 1.2516782395 -1.2236874882 0 0.7387433409 0.5955654776 2.5047635626 0 1.6819162539 2.0948461722 2.3858939033 0 2.5064391321 0.545751615 2.6238281874 0 4.1098590766 -2.6838533628 -0.4229376764 0 4.2392090465 -1.9052972714 1.17122258 0 5.3917764865 -1.5169830907 -0.1146724136 0 2.883163443 0.3730611866 -2.2461737466 0 4.4635949355 -0.4289657401 -2.3053530037 0 2.9886500327 -1.3945748369 -2.351217803 0 -0.0931060049 3.0015268899 1.1448377452 0 1.0826968062 3.4919375991 -0.069839899 0 -0.6339531967 3.2716750828 -1.8557312671 0 -1.0962535596 4.4310111277 -0.6152129989 0 1.2499311941 -2.6259664624 -2.1177636203 0 1.983396784 -3.8319763155 1.8557908866 0 -2.7074640846 3.6321084685 1.2503557166 0 -2.0814631019 1.4192848598 -2.3722757214 0 1.8219078797 -5.3232902924 -2.0602223132 0 -4.7890543354 2.3676582808 1.6672099195 0 -4.1611067147 0.1486537183 -1.9594844682 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/CONF323/ #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 CONF323 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 2382.3691831153 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 -0.0610568529 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.090858 0.000000 6.609091 4.167505 0.000000 8.221131 2.292815 2.283342 0.000000 8.275632 4.644688 2.292039 2.370355 0.000000 9.668845 6.684473 4.171070 4.482411 2.217053 0.000000 7.886205 1.429487 2.821046 1.513199 3.777848 5.928780 0.000000 9.622526 2.340979 3.703066 1.507602 2.966757 4.679187 2.477023 0.000000 10.118614 1.425053 4.469115 2.302119 4.324230 6.082648 2.304660 1.535742 0.000000 6.730908 2.393014 3.118542 2.496937 4.355352 6.570783 1.529627 3.551173 3.557971 0.000000 8.018548 2.416888 2.980063 2.518326 4.411663 6.392085 1.530154 3.508407 3.083615 2.572531 0.000000 10.617740 3.666513 4.262856 2.557545 2.956334 3.993372 3.728132 1.528018 2.512523 4.937904 4.372348 0.000000 9.779550 3.012934 4.547435 2.508995 3.538607 5.116529 3.340087 1.533088 2.508633 3.882741 4.684986 2.535359 0.000000 6.792337 2.983935 4.401960 3.888090 5.862365 8.076337 2.571451 4.789880 4.381449 1.531418 3.100951 6.204856 5.093112 0.000000 7.557780 3.566868 1.225150 1.341558 1.445981 3.596929 2.468564 2.581969 3.589492 3.072346 3.050018 3.123926 3.421063 4.526324 0.000000 6.074770 4.337064 5.297223 5.041670 6.740625 8.919710 3.934478 5.949083 5.709153 2.553153 4.566755 7.412736 5.951563 1.542648 5.513940 0.000000 4.564059 5.299641 5.044058 5.420287 6.687313 8.757889 4.529224 6.566229 6.590993 3.076256 5.015278 7.933258 6.618201 2.547823 5.527471 1.511512 0.000000 8.514581 5.298391 3.364948 3.195355 1.384731 2.258372 4.599806 3.464155 4.965108 4.909638 5.516521 3.504034 3.432404 6.438076 2.542598 7.100583 7.028762 0.000000 9.012114 5.668265 3.026865 3.448673 1.369013 1.314056 4.814388 3.883525 5.162162 5.556329 5.133714 3.351222 4.625405 7.018121 2.492340 7.967691 7.845701 2.214815 0.000000 4.027376 6.075351 5.409466 6.155536 7.351124 9.361835 5.183433 7.427230 7.374491 3.925567 5.274006 8.706784 7.694827 3.250911 6.127014 2.528011 1.400340 7.861184 8.371810 0.000000 4.027953 5.816546 4.974904 5.503836 6.346858 8.273487 4.966839 6.636892 6.961329 3.490006 5.674545 7.947108 6.489701 3.502586 5.414998 2.538057 1.398415 6.456056 7.524434 2.400594 0.000000 9.372824 6.490247 4.314422 4.353500 2.189032 1.382669 5.816415 4.460905 5.976836 6.235481 6.584334 4.064143 4.483379 7.766329 3.601808 8.447264 8.308464 1.367544 2.149669 9.076574 7.681713 0.000000 2.735100 7.155460 5.699020 6.871453 7.680611 9.513029 6.101157 8.243066 8.368375 4.897706 6.112748 9.418153 8.529012 4.503241 6.581652 3.817496 2.436383 8.159512 8.590055 1.392892 2.786507 9.267019 0.000000 2.733774 6.935874 5.283773 6.288673 6.715187 8.432198 5.917137 7.531919 8.003832 4.553367 6.465565 8.713765 7.449010 4.691249 5.917542 3.825680 2.436385 6.800990 7.757380 2.786531 1.394789 7.890439 2.425191 0.000000 1.770547 7.519024 5.626956 6.915360 7.370487 9.057221 6.409421 8.273827 8.635796 5.143598 6.646031 9.406152 8.401522 5.080524 6.470795 4.304337 2.793512 7.654781 8.285459 2.396401 2.396357 8.695203 1.391378 1.389432 0.000000 10.532784 2.087031 4.622431 2.746204 4.595457 6.196719 2.709007 2.184665 1.096281 4.159594 2.922853 2.606795 3.449053 4.894593 3.854914 6.339666 7.166356 5.448355 5.192776 7.785790 7.632717 6.330390 8.743183 8.606597 9.104049 0.000000 10.951543 2.047813 5.496329 3.260656 5.153189 6.789555 3.235267 2.195624 1.089410 4.285375 4.074006 3.003119 2.621621 4.952375 4.558569 6.179014 7.209573 5.603080 5.995283 8.083532 7.577268 6.576255 9.151528 8.704026 9.414356 1.783905 0.000000 5.799466 3.325501 2.478889 2.728255 4.059882 6.215419 2.138898 4.049832 4.330540 1.090910 2.840089 5.281291 4.434706 2.161494 2.791001 2.828861 2.772462 4.646261 5.205230 3.470379 2.978999 5.924410 4.195398 3.795283 4.315529 4.830459 5.163058 0.000000 7.049611 2.578412 3.617957 2.643896 4.341038 6.508810 2.125570 3.391704 3.593985 1.094607 3.481064 4.858282 3.279347 2.161049 3.304210 2.745424 3.357759 4.593294 5.654883 4.476592 3.462342 5.958133 5.424824 4.615657 5.463213 4.420795 4.134844 1.762576 0.000000 7.209382 3.366041 2.450704 2.901098 4.326412 6.241710 2.177290 4.163162 4.032890 2.788536 1.088313 4.932685 5.300430 3.349932 2.951466 4.633266 4.749085 5.488996 4.960110 4.811034 5.348403 6.506615 5.451975 5.936570 5.968222 3.886072 5.064217 2.628181 3.785818 0.000000 8.269696 2.596894 3.972541 3.435050 5.471214 7.476378 2.143419 4.259026 3.496872 2.871290 1.091089 5.211019 5.328431 2.829920 4.092113 4.323529 4.950827 6.521020 6.222771 5.108426 5.841375 7.631813 6.088621 6.722311 6.813532 3.318216 4.324031 3.307890 3.818951 1.775260 0.000000 8.929452 2.728495 3.322605 2.676444 4.370014 6.130661 2.169382 3.363957 2.886709 3.506216 1.091883 3.881302 4.755744 4.130284 3.206735 5.622065 6.095612 5.571382 4.865864 6.345469 6.696665 6.491148 7.131950 7.449817 7.633885 2.368056 3.887271 3.782307 4.282666 1.772401 1.770916 0.000000 10.625002 4.504439 4.382493 3.012803 2.557627 3.157768 4.397653 2.190368 3.474547 5.420694 5.132140 1.089589 2.725629 6.807019 3.219935 7.888945 8.273715 2.802622 2.821009 9.088450 8.106385 3.129833 9.689100 8.765039 9.524205 3.679909 3.911569 5.619525 5.227902 5.539896 6.051480 4.720602 0.000000 10.591017 3.903256 4.034097 2.720177 3.037521 3.967272 3.772967 2.177368 2.829749 5.125893 4.025056 1.091867 3.484530 6.340575 3.078690 7.649698 8.095849 3.927860 3.124886 8.711035 8.203347 4.380697 9.369520 8.894937 9.441431 2.514859 3.512503 5.372517 5.271243 4.503988 4.900645 3.334696 1.778828 0.000000 11.611647 4.007094 5.315994 3.448086 4.021613 4.851402 4.409195 2.135816 2.649285 5.649867 5.045972 1.094060 2.841559 6.795711 4.181276 8.025166 8.692129 4.419735 4.348494 9.508824 8.761834 4.884945 10.305781 9.614270 10.338915 2.687018 2.758381 6.133396 5.506434 5.742388 5.749887 4.481008 1.760661 1.769951 0.000000 9.282348 2.701380 4.677722 2.722117 4.120480 5.913958 3.110544 2.175927 2.708795 3.292229 4.593003 3.484651 1.091851 4.347761 3.716702 5.062779 5.831405 4.010822 5.347084 6.988812 5.743386 5.205965 7.903525 6.816205 7.809224 3.775964 2.766136 3.969679 2.512463 5.217226 5.085626 4.887603 3.764797 4.325318 3.795880 0.000000 10.851692 3.553899 5.563100 3.444542 4.396977 5.699896 4.183832 2.155331 2.779259 4.821058 5.447618 2.744546 1.093486 5.898901 4.403535 6.769725 7.558846 4.219412 5.328521 8.659045 7.469311 5.080975 9.550111 8.475605 9.449742 3.658577 2.479849 5.464544 4.205811 6.169393 6.009589 5.392343 2.958570 3.783713 2.616177 1.773277 0.000000 9.558514 3.918272 4.475250 2.839870 3.090156 4.447656 3.937165 2.182440 3.469668 4.305275 5.268381 2.819904 1.088773 5.649656 3.346631 6.361139 6.820954 2.609558 4.174469 7.915262 6.474685 3.612155 8.606268 7.289411 8.308202 4.315819 3.682373 4.630868 3.636953 5.709929 6.026926 5.361761 2.576357 3.772575 3.285139 1.773894 1.763510 0.000000 6.646138 3.455221 4.416617 4.259869 6.175898 8.350054 2.864296 5.295571 4.802968 2.166051 2.815793 6.588931 5.847122 1.094286 4.758775 2.160077 2.786179 6.930653 7.201231 2.989741 3.926686 8.203709 4.199764 4.918798 5.010294 5.093503 5.480754 2.481189 3.066729 2.886178 2.347977 3.869868 7.241988 6.545729 7.217149 5.221683 6.666005 6.406663 0.000000 7.852526 2.627103 5.121469 4.152830 6.342028 8.548005 2.772550 4.743992 4.042977 2.163164 3.350645 6.179890 4.996713 1.094074 5.045672 2.156974 3.472157 6.895955 7.498800 4.192902 4.418715 8.224315 5.507261 5.684208 6.121559 4.579239 4.420404 3.063476 2.540142 3.890483 2.888175 4.238266 6.886856 6.374476 6.607531 4.207790 5.639280 5.719733 1.760243 0.000000 6.536789 4.396889 5.639966 5.113537 6.754936 8.900053 4.187342 5.833023 5.686207 2.792305 5.117070 7.338418 5.558138 2.165452 5.666467 1.094561 2.142367 6.916339 8.058447 3.405374 2.637781 8.275485 4.569130 4.025385 4.794504 6.467017 6.018455 3.196347 2.536019 5.297148 4.973888 6.112215 7.747578 7.727302 7.891258 4.574332 6.315212 5.928124 3.060868 2.486928 0.000000 6.534306 4.956005 6.246818 5.955598 7.766549 9.959482 4.716355 6.799399 6.369372 3.482589 5.167133 8.268388 6.831742 2.156196 6.495243 1.094750 2.140142 8.169622 8.970480 2.732902 3.324448 9.518242 4.086508 4.509206 4.792086 6.940336 6.762719 3.821004 3.732999 5.273719 4.709834 6.210155 8.818269 8.473920 8.816105 5.912931 7.575478 7.323770 2.479417 2.434567 1.759735 0.000000 8.207832 5.093723 3.658415 3.246308 2.157399 3.316948 4.485766 3.490578 4.932123 4.528349 5.623684 3.902899 3.057837 6.014078 2.852314 6.511447 6.481796 1.076010 3.238063 7.450473 5.822216 2.240362 7.809245 6.257252 7.251783 5.602918 5.470924 4.333379 4.009063 5.657503 6.538778 5.841344 3.324902 4.502508 4.732558 3.417324 3.897388 2.143355 6.642063 6.453736 6.196762 7.587040 0.000000 9.201309 5.789003 3.068030 3.699936 2.143123 2.142191 4.892101 4.226412 5.279898 5.783891 4.884229 3.604429 5.239118 7.148966 2.774088 8.212254 8.089958 3.242598 1.078847 8.465977 7.916776 3.204136 8.672757 8.131560 8.501102 5.093838 6.185256 5.423439 6.067624 4.644723 5.958114 4.475260 3.321541 3.044571 4.567162 5.942898 5.920049 4.964915 7.177331 7.626207 8.431357 9.157896 4.216820 0.000000 4.875327 6.070914 5.832776 6.444303 7.860739 9.917329 5.289060 7.672609 7.411916 4.195819 5.159979 8.948773 8.061851 3.221396 6.540957 2.727045 2.154423 8.493150 8.843448 1.085326 3.387900 9.721240 2.140272 3.871818 3.376913 7.726222 8.101382 3.920664 4.881759 4.761353 4.787409 6.212633 9.442837 8.883996 9.694026 7.355421 8.975493 8.407413 2.691400 4.015954 3.751951 2.591253 8.134415 8.836475 0.000000 4.875167 5.599411 5.093069 5.285602 6.097909 8.001281 4.902954 6.244411 6.659217 3.439350 5.869878 7.579808 5.868066 3.663020 5.299092 2.744697 2.152630 6.013145 7.355680 3.388027 1.084984 7.259372 3.871448 2.141440 3.376072 7.447749 7.173535 3.114700 3.072200 5.693645 6.104063 6.839076 7.679071 7.972460 8.340729 5.075234 6.801345 5.798646 4.339025 4.428206 2.406959 3.623314 5.246620 7.872444 4.290912 0.000000 9.937183 7.368762 5.326294 5.314103 3.244793 2.156145 6.768214 5.296061 6.828472 7.098427 7.616709 4.872952 5.085889 8.622147 4.627299 9.202073 9.040860 2.200943 3.175323 9.866391 8.300237 1.079239 10.015642 8.459630 9.338397 7.241391 7.327689 6.795597 6.712023 7.552827 8.649641 7.540197 3.857726 5.288502 5.569300 5.797350 5.567137 4.108622 9.123720 9.067320 8.941281 10.283487 2.757902 4.193478 10.567606 7.797179 0.000000 2.873157 7.886463 6.301706 7.617985 8.396242 10.163848 6.807492 9.026856 9.092160 5.727230 6.604421 10.143291 9.427980 5.255085 7.279514 4.684337 3.418021 8.971087 9.203417 2.157255 3.869655 10.027425 1.083155 3.405110 2.153977 9.368756 9.911797 5.021168 6.358317 5.865011 6.516471 7.580151 10.444001 10.000685 11.041506 8.840583 10.450545 9.528633 4.767242 6.225657 5.522067 4.806626 8.702394 9.183525 2.470955 4.954584 10.805057 0.000000 2.872185 7.528019 5.620351 6.663084 6.768786 8.298743 6.510249 7.845470 8.487543 5.196795 7.172138 8.954827 7.632810 5.537070 6.183489 4.695290 3.417440 6.664468 7.779491 3.869580 2.158595 7.657581 3.405507 1.083052 2.152424 9.138688 9.166812 4.418225 5.099515 6.643626 7.537300 8.100655 8.876539 9.197029 9.870930 7.053672 8.650939 7.324891 5.858697 6.499675 4.712201 5.434977 6.083001 8.255705 4.954857 2.471805 8.108562 4.297815 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948013 0.1134851 0.0913133 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= 3.51D-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= 1328 1328 1328 1328 1328 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78643099563 -1513.85467776018 -0.068246764546 -1513.85461402591 0.000063734264 -1513.85499779818 -0.000383772266 -1513.85504758882 -0.000049790642 -1513.85505250788 -0.000004919062 -1513.85505314322 -0.000000635341 -1513.85505318608 -0.000000042854 -1513.85505319310 -0.000000007023 -1513.85505319343 -0.000000000334 -1513.85505319327 0.000000000168 -1513.85505319363 -0.000000000366 -1513.85505319 12 1.507760762187e+03 -8.309342879602e+03 2.905422028947e+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. PT59149.100S Tue Dec 7 10:54:10 2021 GINC-BELVIS14 PAULAPLA 07-Dec-2021 0 Single Point oxpoconazole CONF323 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8550532 RMSD=2.602e-09 Dipole=2.6471231,2.3586415,-0.9497867 Quadrupole=1.7954607,-15.1984049,13.4029442,1.8586079,0.0489761,7.5187989 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.076893446 0.2760893734 0.1766256719 0 2.9138860113 1.6210239603 0.1494677161 0 0.236555206 -1.402646368 1.1777727781 0 2.1051916701 -0.5237615667 0.2033954428 0 1.5920746493 -2.8291863314 0.0026159658 0 2.0226535378 -5.0031991179 0.0625597631 0 1.7729275077 0.894757175 0.6122682631 0 3.4905244415 -0.5831532349 -0.3883726766 0 4.0312151598 0.7370494141 0.1801523975 0 0.5515164101 1.3969258213 -0.1595748238 0 1.6625553657 1.0338655415 2.132083236 0 4.3445676127 -1.7544017794 0.0949775774 0 3.4435588222 -0.5049398467 -1.9187436578 0 0.2021594202 2.865194483 0.0999961979 0 1.2574605619 -1.5172319552 0.5102289583 0 -0.9397296666 3.3649597189 -0.8088962633 0 -2.2374140115 2.6206352429 -0.5928788276 0 1.5169963306 -3.2785816051 -1.3050107693 0 1.8779349447 -3.9153724163 0.7853543194 0 -3.0185432613 2.8708288232 0.5421068319 0 -2.6682135819 1.6338726789 -1.4852211101 0 1.7898078117 -4.6172750597 -1.2445822956 0 -4.1925559102 2.1623070283 0.7867297521 0 -3.839922515 0.9112786064 -1.2607387769 0 -4.5876108887 1.1857827136 -0.1222618667 0 4.4005540771 0.6041694705 1.2037560354 0 4.8214382523 1.1624195397 -0.4374418245 0 -0.2984258841 0.7624694222 0.0956643768 0 0.7630165297 1.2516782395 -1.2236874882 0 0.7387433409 0.5955654776 2.5047635626 0 1.6819162539 2.0948461722 2.3858939033 0 2.5064391321 0.545751615 2.6238281874 0 4.1098590766 -2.6838533628 -0.4229376764 0 4.2392090465 -1.9052972714 1.17122258 0 5.3917764865 -1.5169830907 -0.1146724136 0 2.883163443 0.3730611866 -2.2461737466 0 4.4635949355 -0.4289657401 -2.3053530037 0 2.9886500327 -1.3945748369 -2.351217803 0 -0.0931060049 3.0015268899 1.1448377452 0 1.0826968062 3.4919375991 -0.069839899 0 -0.6339531967 3.2716750828 -1.8557312671 0 -1.0962535596 4.4310111277 -0.6152129989 0 1.2499311941 -2.6259664624 -2.1177636203 0 1.983396784 -3.8319763155 1.8557908866 0 -2.7074640846 3.6321084685 1.2503557166 0 -2.0814631019 1.4192848598 -2.3722757214 0 1.8219078797 -5.3232902924 -2.0602223132 0 -4.7890543354 2.3676582808 1.6672099195 0 -4.1611067147 0.1486537183 -1.9594844682