Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization metconazole_cis CONF57 octanol EM64L-G16RevC.01 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 85 85 624 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H22ClN3O)] C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587710/Gau-19450.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587710/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF57/o #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 metconazole_cis CONF57 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7346 1.4117 0.9627 1.3347 1.4462 1.3351 1.3097 1.3127 1.3462 1.5591 1.5485 1.536 1.5352 1.5307 1.5273 1.5434 1.5333 1.0952 1.5288 1.0921 1.0928 1.0911 1.0909 1.0877 1.0915 1.5036 1.0909 1.0941 1.091 1.0917 1.0918 1.0922 1.0928 1.0899 1.3918 1.3938 1.0788 1.388 1.0833 1.3859 1.084 1.3844 1.0818 1.3866 1.0818 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.794 122.0935 109.6535 128.2519 102.8117 102.5364 110.8731 107.4488 109.2384 103.6597 116.9953 108.0725 101.0585 111.3046 115.3102 109.9547 110.7006 108.3222 106.0209 114.0544 107.0837 113.637 108.6767 107.1012 105.7061 111.7113 109.693 112.9756 110.1168 106.6582 105.8401 111.9273 110.4257 111.2248 111.3778 106.1393 114.8042 107.4187 106.9963 111.6827 108.6926 106.8649 111.6663 109.8102 110.2171 109.4747 108.8515 106.6884 111.8532 113.3257 109.7503 107.6697 107.0544 106.8774 109.3275 113.279 112.9466 105.6606 106.7266 108.4496 121.3775 120.666 117.9487 110.2029 123.1074 126.6787 121.4943 119.8316 118.6724 121.5024 119.8218 118.6747 119.1031 120.1693 120.727 119.0957 120.2395 120.6647 114.7954 121.7668 123.4377 119.6012 119.5432 120.8549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -49.1996 -161.8302 81.1622 179.6744 0.0364 -97.3971 27.4628 141.9093 82.1689 -152.9712 -38.5247 0.0117 -178.8539 -179.5978 1.5366 -0.0743 179.7934 -0.0529 178.7623 0.0814 -179.7838 -74.6024 168.6887 44.7937 40.4172 -76.2917 159.8133 159.2392 42.5304 -81.3647 90.8307 -34.971 -153.2698 -26.6045 -152.4062 89.295 -151.4019 82.7965 -35.5024 -55.6521 -178.2429 64.1042 71.3111 -51.2798 -168.9327 -172.2644 65.1447 -52.5082 -39.7569 -163.0148 78.936 77.9407 -45.3172 -163.3664 -162.4081 74.334 -43.7152 -71.7283 50.2144 169.604 177.1334 -60.924 58.4656 56.0439 177.9865 -62.6239 -176.317 -58.7808 65.0176 -62.3928 55.1434 178.9418 58.2343 175.7705 -60.4311 2.1234 -119.2008 122.7864 128.1796 6.8555 -111.1573 -112.6917 125.9842 7.9714 -171.9658 66.406 -50.8475 66.3479 -55.2803 -172.5338 -53.6769 -175.3051 67.4414 23.7789 145.5555 -96.2632 146.2321 -91.9913 26.19 -94.632 27.1446 145.3259 -101.6995 77.2632 20.1224 -160.9149 136.3919 -44.6454 178.6782 -1.7957 -0.3118 179.2143 -178.8689 1.5184 0.1286 -179.4841 0.203 179.9382 -179.3285 0.4067 0.1587 -179.6905 179.7758 -0.0734 179.8028 0.0966 0.0691 -179.6371 -179.98 -0.2737 -0.1315 179.5748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 646 A 624 A 985 646 1946.2333040557 44 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= 624 RedAO= T EigKep= 1.31D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.99D-07 NBFU= 622 Berny optimization. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00209 0.00373 0.00386 0.00406 0.00470 0.00783 0.00876 0.01123 0.01589 0.01798 0.02192 0.02216 0.02224 0.02236 0.02250 0.02269 0.02272 0.02276 0.02281 0.02357 0.02622 0.02652 0.02777 0.03610 0.03826 0.04165 0.04241 0.04391 0.04731 0.04792 0.04999 0.05022 0.05228 0.05291 0.05405 0.05450 0.05560 0.05685 0.05731 0.05817 0.06514 0.06797 0.07291 0.07340 0.07617 0.09160 0.09287 0.09884 0.10261 0.11303 0.12805 0.13053 0.13543 0.15273 0.15816 0.15925 0.15983 0.16000 0.16000 0.16000 0.16001 0.16002 0.16024 0.16055 0.16268 0.16346 0.16617 0.18390 0.19242 0.21031 0.22004 0.22054 0.23218 0.23427 0.23888 0.24639 0.25000 0.25098 0.26095 0.26837 0.27074 0.28042 0.28589 0.28897 0.29116 0.29737 0.29888 0.30435 0.32681 0.33928 0.34245 0.34297 0.34496 0.34559 0.34577 0.34624 0.34640 0.34677 0.34688 0.34701 0.34761 0.34783 0.34853 0.35219 0.35529 0.35610 0.35761 0.35781 0.36126 0.36152 0.37022 0.38990 0.41468 0.43096 0.43287 0.47031 0.47765 0.48016 0.49292 0.49837 0.53201 0.55093 0.57257 0.60491 0.64392 -1.31826968e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.34626 2.72332 1.82226 2.56961 2.76123 2.54178 2.49906 2.50841 2.57060 2.96605 2.93201 2.91130 2.92492 2.91309 2.90276 2.93345 2.91056 2.06624 2.91715 2.06575 2.06579 2.06421 2.06388 2.05515 2.06043 2.85655 2.06260 2.06812 2.06346 2.06506 2.06723 2.06827 2.06785 2.06251 2.64205 2.64700 2.03829 2.63666 2.04971 2.63156 2.05108 2.62540 2.04681 2.62967 2.04681 2.03993 1.91058 2.12725 1.90913 2.24666 1.79601 1.79545 1.92783 1.86207 1.89794 1.80773 2.04652 1.91204 1.76259 1.94340 2.00311 1.92093 1.93752 1.89336 1.83680 2.00128 1.85966 1.99009 1.89843 1.87190 1.85791 1.93853 1.90521 1.97197 1.91818 1.87178 1.85356 1.93506 1.92599 1.93612 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0.00004 0.00004 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00010 -0.00008 -0.00008 -0.00007 -0.00013 -0.00012 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 3.34620 2.72330 1.82226 2.56960 2.76120 2.54181 2.49908 2.50843 2.57062 2.96607 2.93201 2.91131 2.92492 2.91309 2.90276 2.93346 2.91053 2.06624 2.91716 2.06576 2.06580 2.06422 2.06388 2.05516 2.06044 2.85656 2.06261 2.06813 2.06347 2.06507 2.06723 2.06828 2.06787 2.06251 2.64205 2.64701 2.03829 2.63666 2.04971 2.63156 2.05108 2.62542 2.04682 2.62970 2.04682 2.03993 1.91056 2.12726 1.90912 2.24666 1.79602 1.79545 1.92781 1.86209 1.89798 1.80772 2.04650 1.91203 1.76258 1.94340 2.00311 1.92092 1.93751 1.89338 1.83680 2.00129 1.85965 1.99006 1.89843 1.87193 1.85791 1.93853 1.90522 1.97197 1.91818 1.87177 1.85356 1.93505 1.92599 1.93613 1.95254 1.86188 2.00229 1.86495 1.86878 1.94144 1.89205 1.89036 1.95292 1.90827 1.91503 1.91647 1.89949 1.86980 1.94748 1.96476 1.90558 1.89019 1.87822 1.87427 1.90379 1.96509 1.96267 1.85534 1.87421 1.89753 2.11895 2.10197 2.06201 1.92492 2.14278 2.21543 2.11882 2.08850 2.07587 2.11992 2.08774 2.07552 2.07366 2.10572 2.10380 2.07277 2.10710 2.10331 1.99925 2.12672 2.15720 2.08293 2.08107 2.11919 -0.84882 -2.80224 1.42008 3.12133 -0.00374 -1.80029 0.36024 2.38265 1.32132 -2.80133 -0.77892 0.00523 -3.12607 -3.11837 0.03351 0.00113 3.13705 -0.00422 3.12655 0.00189 -3.13392 -1.26004 2.98440 0.82497 0.72816 -1.31059 2.81317 2.83606 0.79732 -1.36210 1.46953 -0.73160 -2.79958 -0.56549 -2.76662 1.44859 -2.76203 1.32003 -0.74795 -1.08899 3.07496 0.99834 1.11286 -1.00638 -3.08300 -3.11801 1.04594 -1.03068 -0.62497 -2.77824 1.44464 1.43025 -0.72302 -2.78332 -2.75647 1.37345 -0.68686 -1.19520 0.93432 3.01407 -3.13492 -1.00539 1.07436 1.02530 -3.12836 -1.04860 -3.04017 -0.98501 1.16585 -1.05555 0.99960 -3.13272 1.05721 3.11236 -1.01996 0.17636 -1.92839 2.29582 2.38440 0.27965 -1.77933 -1.81078 2.36765 0.30868 -3.03007 1.12606 -0.91984 1.13386 -0.99319 -3.03909 -0.96903 -3.09608 1.14121 0.28716 2.39121 -1.81521 2.41941 -1.75972 0.31705 -1.77393 0.33012 2.40689 -1.81631 1.30010 0.30603 -2.86075 2.34765 -0.81912 3.11531 -0.02938 -0.00166 3.13684 -3.11558 0.02890 0.00164 -3.13707 -0.00068 3.13969 -3.13920 0.00117 0.00073 -3.13794 3.13945 0.00079 3.14141 0.00316 0.00104 -3.13722 -3.14144 -0.00318 -0.00277 3.13549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.000840 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.043746e-08 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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7708 1.4411 0.9643 1.3598 1.4612 1.345 1.3224 1.3274 1.3603 1.5696 1.5516 1.5406 1.5478 1.5415 1.5361 1.5523 1.5402 1.0934 1.5437 1.0931 1.0932 1.0923 1.0922 1.0875 1.0903 1.5116 1.0915 1.0944 1.0919 1.0928 1.0939 1.0945 1.0943 1.0914 1.3981 1.4007 1.0786 1.3953 1.0847 1.3926 1.0854 1.3893 1.0831 1.3916 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.468 121.8825 109.3849 128.7244 102.9037 102.8718 110.4564 106.6888 108.7439 103.5754 117.2569 109.552 100.989 111.3488 114.7699 110.0612 111.0116 108.4815 105.2407 114.6649 106.5509 114.0238 108.7718 107.2519 106.4504 111.0694 109.1606 112.9856 109.9034 107.2453 106.2014 110.8709 110.3511 110.9317 111.8723 106.6781 114.7207 106.8524 107.0736 111.237 108.4044 108.3138 111.8931 109.3347 109.7217 109.8068 108.8332 107.1331 111.5802 112.5729 109.182 108.3004 107.6145 107.3878 109.078 112.5899 112.4536 106.3039 107.3844 108.7215 121.4065 120.4336 118.1447 110.2902 122.7714 126.9355 121.3992 119.6615 118.9391 121.4624 119.6184 118.9191 118.8107 120.6503 120.5389 118.7599 120.7288 120.5111 114.5487 121.8516 123.5989 119.3415 119.2354 121.4228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -48.6239 -160.5475 81.3741 178.8392 -0.2085 -103.1419 20.6462 136.5266 75.7066 -160.5053 -44.6248 0.2997 -179.1125 -178.6638 1.924 0.0551 179.7396 -0.2469 179.1348 0.1175 -179.5608 -72.1962 170.9912 47.267 41.719 -75.0936 161.1822 162.4952 45.6826 -78.0415 84.2004 -41.9164 -160.4008 -32.3985 -158.5153 83.0002 -158.2531 75.6301 -42.8544 -62.406 176.1729 57.1869 63.7502 -57.6708 -176.6569 -178.6584 59.9206 -59.0654 -35.8076 -159.181 82.772 81.9485 -41.4248 -159.4719 -157.9339 78.6928 -39.3543 -68.4765 53.5361 172.6975 -179.6149 -57.6023 61.5592 58.7484 -179.239 -60.0775 -174.192 -56.4414 66.7951 -60.4811 57.2695 -179.4939 60.5711 178.3217 -58.4418 10.1032 -110.4898 131.5393 136.6146 16.0217 -101.9493 -103.7528 135.6542 17.6833 -173.6098 64.5187 -52.7031 64.9654 -56.9061 -174.1279 -55.5211 -177.3926 65.3855 16.4534 137.007 -104.0031 138.6223 -100.824 18.1658 -101.6376 18.9161 137.906 -104.0615 74.4949 17.5386 -163.905 134.5179 -46.9257 178.4923 -1.6856 -0.0961 179.726 -178.508 1.6572 0.0946 -179.7402 -0.0384 179.8908 -179.8617 0.0674 0.0413 -179.7908 179.8772 0.0451 179.9892 0.1809 0.06 -179.7483 -179.9908 -0.1823 -0.1583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0545709834 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.704880 0.000000 10.096772 2.885584 0.000000 11.055371 3.933268 1.334747 0.000000 12.046734 4.229490 2.171718 2.237515 0.000000 8.249907 1.411732 2.512894 3.386328 4.408842 0.000000 8.973765 2.447945 3.257259 3.591692 4.979883 1.559148 0.000000 6.727045 2.387853 3.821119 4.723407 5.816970 1.548501 2.443177 0.000000 8.287065 2.916925 4.635005 5.110301 6.326433 2.388754 1.535233 2.451017 0.000000 6.769858 3.133953 4.942478 5.643574 6.861110 2.469639 2.442331 1.543396 1.528824 0.000000 8.687050 2.404468 1.446159 2.433931 3.578892 1.536049 2.639050 2.496610 3.808818 3.760875 0.000000 6.026543 2.725255 4.494377 5.634360 6.274823 2.585391 3.804685 1.533260 3.650067 2.574986 3.256119 0.000000 9.082359 3.783923 3.651720 3.602762 5.507142 2.551084 1.530657 3.071794 2.510737 3.075618 2.990068 4.586098 0.000000 10.439072 2.903979 3.390197 3.415516 4.506386 2.607604 1.527282 3.836024 2.519362 3.796144 3.417059 5.018504 2.478969 0.000000 4.523101 4.206309 5.819016 6.901595 7.680694 3.906594 4.926545 2.512803 4.520876 3.113773 4.478210 1.503640 5.453163 6.277606 0.000000 10.766185 3.140700 1.335109 2.182377 1.312745 3.339888 4.215409 4.647796 5.465839 5.800160 2.502930 4.990996 4.871170 4.083733 6.390217 0.000000 3.988538 4.979967 6.989142 8.063901 8.793310 4.858176 5.669972 3.455069 4.907994 3.500024 5.681437 2.525305 6.295386 6.968290 1.391759 7.510728 0.000000 3.987493 5.139401 6.153946 7.162761 8.085972 4.590874 5.626524 3.232095 5.432500 4.002193 4.775623 2.518261 5.830807 7.053459 1.393847 6.816762 2.387088 0.000000 2.701385 6.346626 8.213171 9.254116 10.073624 6.121696 6.860375 4.642487 6.042632 4.579671 6.854883 3.807314 7.313793 8.218739 2.425297 8.784410 1.388040 2.770577 0.000000 2.702408 6.472152 7.506809 8.471613 9.454490 5.908904 6.824112 4.477002 6.480248 4.978183 6.116546 3.801017 6.914667 8.291431 2.425329 8.191130 2.770719 1.385876 2.409985 0.000000 12.142084 4.551344 2.066930 1.309716 1.346204 4.353317 4.597984 5.780952 6.076108 6.711737 3.462694 6.532519 4.798373 4.088503 7.880502 2.074307 9.024575 8.199618 10.264307 9.538540 0.000000 1.734550 6.975842 8.426043 9.422178 10.356608 6.555306 7.355836 5.047720 6.732693 5.208453 7.026908 4.292012 7.577023 8.800540 2.788552 9.071161 2.390070 2.389991 1.384388 1.386565 10.481895 0.000000 6.466861 3.269341 3.930756 4.703713 6.060536 2.143301 2.891867 1.095202 3.124035 2.159658 2.499305 2.130244 2.964183 4.359744 2.669436 4.927857 3.782001 2.890694 4.757734 4.078275 5.874851 4.865624 0.000000 8.692648 3.974362 5.442321 5.715758 7.100538 3.369079 2.188633 3.368221 1.092107 2.198511 4.673181 4.619765 2.665714 2.904086 5.311586 6.347634 5.574702 6.148098 6.573994 7.072241 6.701338 7.249326 3.849467 0.000000 8.692972 2.734500 4.934820 5.503664 6.370867 2.765339 2.163772 2.985587 1.092816 2.163513 4.275296 3.844914 3.442426 2.635306 4.818852 5.531453 5.047485 5.915459 6.256682 6.982237 6.296379 7.116622 3.875969 1.752480 0.000000 6.361013 3.495076 5.728031 6.541234 7.539700 3.219573 3.342306 2.197811 2.176164 1.091127 4.567293 2.599355 4.140959 4.530402 2.901704 6.430895 2.868471 4.023465 3.959498 4.870111 7.532410 4.830070 2.938081 2.764001 2.349173 0.000000 6.407813 4.125826 5.546121 6.114105 7.573746 3.230712 3.004811 2.178812 2.177874 1.090867 4.293585 3.240418 3.113472 4.420290 3.382937 6.543097 3.718606 3.983952 4.533735 4.757341 7.281211 4.985509 2.279368 2.396931 3.016625 1.744213 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6610909 0.1032795 0.0983310 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= 634 634 634 634 634 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1932.1968213561 44 44 44 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 -0.0543035412 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 646 A 624 A 624 985 646 85 85 1933.8873425525 44 44 44 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 -0.0546735141 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 646 A 624 A 624 985 646 85 85 1932.9375207297 44 44 44 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 -0.0545520209 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 646 A 624 A 624 985 646 85 85 1933.8425478374 44 44 44 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 -0.0546646193 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 646 A 624 A 624 985 646 85 85 1934.2360930807 44 44 44 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 -0.0546974733 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 646 A 624 A 624 985 646 85 85 1934.2576708578 44 44 44 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 -0.0546982489 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 646 A 624 A 624 985 646 85 85 1934.3397253343 44 44 44 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 -0.0547062612 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 646 A 624 A 624 985 646 85 85 1934.3487488386 44 44 44 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 -0.0547159845 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 646 A 624 A 624 985 646 85 85 1934.3030758815 44 44 44 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 -0.0547253166 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 646 A 624 A 624 985 646 85 85 1934.3582582593 44 44 44 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 -0.0547382879 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 646 A 624 A 624 985 646 85 85 1934.3695734687 44 44 44 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 -0.0547348475 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 646 A 624 A 624 985 646 85 85 1934.3990505562 44 44 44 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 -0.0547344215 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 646 A 624 A 624 985 646 85 85 1934.4059355726 44 44 44 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 -0.0547330705 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 646 A 624 A 624 985 646 85 85 1934.4000936203 44 44 44 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 -0.0547310897 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= 624 RedAO= T EigKep= 1.07D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 7.12D-07 NBFU= 623 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= 633 632 633 633 633 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.46775575288 -1360.71460356991 -0.246847817032 -1361.04418461460 -0.329581044686 -1361.06177247534 -0.017587860747 -1361.07221518453 -0.010442709187 -1361.07267793155 -0.000462747023 -1361.07272955093 -0.000051619376 -1361.07273258333 -0.000003032404 -1361.07273284138 -0.000000258043 -1361.07273288407 -0.000000042698 -1361.07273288585 -0.000000001775 -1361.07273288626 -0.000000000406 -1361.07273288634 -0.000000000080 -1361.07273288632 0.000000000019 -1361.07273289 14 1.356577973017e+03 -7.080051186425e+03 2.416227632007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. 5.57679851e-02 5.99157829e-01 1.27195340e-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 17 8 7 7 7 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 0.010872900 0.008853396 0.006646128 -0.000342949 0.002350382 -0.014445208 0.008663954 0.008490308 -0.001075067 -0.007310023 -0.001277268 0.017275234 -0.004711138 -0.009646115 -0.011450961 0.002748258 -0.001787325 0.010693520 -0.003807542 -0.000484231 0.000595988 0.003835196 0.000050022 0.002570140 -0.003551656 0.004786402 -0.000209092 0.001096378 0.005897652 0.001239400 0.007412867 0.000684397 0.003829997 0.001658016 -0.001405266 -0.003479411 -0.000260328 -0.002119882 0.006610263 -0.004674695 -0.002379353 -0.002264120 -0.000474075 -0.001118775 -0.001798446 0.011086878 0.006105899 -0.011060721 -0.002870785 0.002412170 -0.003384646 -0.000073445 -0.004765761 0.001370562 -0.000453546 0.004747081 -0.001808045 0.002750556 -0.002841543 0.003299486 -0.012566272 -0.011744877 0.002704901 -0.005490621 -0.004448390 -0.003191098 -0.000557436 -0.000261319 -0.000858868 -0.000785953 -0.000114625 0.001020171 0.000215088 -0.000766549 -0.001248840 0.000585934 0.000098406 -0.000768197 0.000064462 -0.000063191 0.001296195 -0.000995811 0.000412124 0.000008541 -0.000691652 0.000658002 -0.001403340 -0.001193238 -0.000059844 -0.000166675 -0.000399260 -0.000745318 0.000256065 0.000042531 -0.001045979 -0.000631912 0.001283174 0.000723512 -0.000477328 -0.001501563 0.001054130 0.000101588 -0.000929715 0.001084341 0.001360176 0.001268867 0.000550874 -0.001503944 0.001073905 -0.001482323 0.000109089 -0.000881592 -0.001050903 -0.000840338 -0.000006457 0.000879664 0.000507980 -0.000921513 0.000060429 -0.000592041 -0.000496014 -0.001131397 0.000015538 0.000624381 0.001129874 0.000162524 0.001049687 0.000106012 0.000807103 -0.000385754 -0.000394846 0.000177711 0.017275234 0.004265416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.07633257266 -1361.07633480648 -0.000002233819 -1361.07633482388 -0.000000017406 -1361.07633483136 -0.000000007481 -1361.07633483317 -0.000000001810 -1361.07633483334 -0.000000000169 -1361.07633483345 -0.000000000112 -1361.07633483343 0.000000000027 -1361.07633483 8 1.355966184268e+03 -7.055898570627e+03 2.404516026045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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) PT145241.300S Mon Jul 26 20:14:13 2021 -2.15335889e-02 4.96151837e-01 4.17264356e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0763348 6.281E-9 8.673E-6 -0.0268383,-7.0657873,7.0926256,-17.0259826,-5.1609174,-9.8308454 C01 [X(C17H22Cl1N3O1)] -0.363488 0.3120394 0.1374018 -0.000016329 -0.000008593 -0.000002755 -0.000004553 0.000009048 0.000010211 0.000005521 0.000017175 0.000021200 0.000028051 -0.000002185 0.000004084 0.000001795 -0.000022737 -0.000020128 0.000008164 0.000000940 -0.000026037 -0.000010766 -0.000005819 0.000012879 0.000010125 -0.000001940 -0.000000753 0.000000542 -0.000002918 0.000002681 -0.000001272 0.000002243 0.000001083 -0.000009010 -0.000005217 -0.000002884 -0.000015038 0.000001631 0.000008506 0.000002047 -0.000003331 -0.000002869 0.000001028 0.000002938 -0.000001333 -0.000003604 0.000005454 -0.000002247 0.000013066 0.000012487 -0.000027017 -0.000004315 0.000003534 -0.000000827 0.000002794 -0.000000575 0.000007499 -0.000009147 -0.000005351 -0.000000424 -0.000012487 -0.000009549 -0.000004518 -0.000022974 -0.000004813 -0.000004779 0.000026575 0.000032366 0.000022032 -0.000004077 -0.000003874 0.000003932 -0.000001802 -0.000003451 0.000004000 -0.000003308 0.000000298 -0.000000711 -0.000000222 0.000000675 -0.000000101 -0.000001658 -0.000002657 0.000004950 0.000007178 0.000000294 -0.000001233 0.000006083 -0.000004900 -0.000000588 0.000000439 0.000005194 -0.000000255 0.000002555 0.000003336 -0.000003155 0.000001384 -0.000006642 0.000001409 0.000005766 -0.000003016 0.000000042 -0.000001064 -0.000004105 -0.000001022 -0.000002296 -0.000002708 0.000000572 -0.000003089 -0.000002160 -0.000007099 0.000003385 -0.000002088 -0.000001954 0.000003494 -0.000003153 0.000003440 -0.000000331 0.000001923 -0.000002787 -0.000004134 0.000006435 0.000004505 0.000000807 0.000001423 0.000001685 -0.000005560 0.000006473 0.000004367 0.000000730 0.000000264 0.000003749 0.000005507 -0.000002350 -0.000007348 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization metconazole_cis CONF57 octanol EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization metconazole_cis CONF57 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/metconazole_cis/octanol/CONF57/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7708 1.4411 0.9643 1.3598 1.4612 1.345 1.3224 1.3274 1.3603 1.5696 1.5516 1.5406 1.5478 1.5415 1.5361 1.5523 1.5402 1.0934 1.5437 1.0931 1.0932 1.0923 1.0922 1.0875 1.0903 1.5116 1.0915 1.0944 1.0919 1.0928 1.0939 1.0945 1.0943 1.0914 1.3981 1.4007 1.0786 1.3953 1.0847 1.3926 1.0854 1.3893 1.0831 1.3916 1.0831 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.468 121.8825 109.3849 128.7244 102.9037 102.8718 110.4564 106.6888 108.7439 103.5754 117.2569 109.552 100.989 111.3488 114.7699 110.0612 111.0116 108.4815 105.2407 114.6649 106.5509 114.0238 108.7718 107.2519 106.4504 111.0694 109.1606 112.9856 109.9034 107.2453 106.2014 110.8709 110.3511 110.9317 111.8723 106.6781 114.7207 106.8524 107.0736 111.237 108.4044 108.3138 111.8931 109.3347 109.7217 109.8068 108.8332 107.1331 111.5802 112.5729 109.182 108.3004 107.6145 107.3878 109.078 112.5899 112.4536 106.3039 107.3844 108.7215 121.4065 120.4336 118.1447 110.2902 122.7714 126.9355 121.3992 119.6615 118.9391 121.4624 119.6184 118.9191 118.8107 120.6503 120.5389 118.7599 120.7288 120.5111 114.5487 121.8516 123.5989 119.3415 119.2354 121.4228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -48.6239 -160.5475 81.3741 178.8392 -0.2085 -103.1419 20.6462 136.5266 75.7066 -160.5053 -44.6248 0.2997 -179.1125 -178.6638 1.924 0.0551 179.7396 -0.2469 179.1348 0.1175 -179.5608 -72.1962 170.9912 47.267 41.719 -75.0936 161.1822 162.4952 45.6826 -78.0415 84.2004 -41.9164 -160.4008 -32.3985 -158.5153 83.0002 -158.2531 75.6301 -42.8544 -62.406 176.1729 57.1869 63.7502 -57.6708 -176.6569 -178.6584 59.9206 -59.0654 -35.8076 -159.181 82.772 81.9485 -41.4248 -159.4719 -157.9339 78.6928 -39.3543 -68.4765 53.5361 172.6975 -179.6149 -57.6023 61.5592 58.7484 -179.239 -60.0775 -174.192 -56.4414 66.7951 -60.4811 57.2695 -179.4939 60.5711 178.3217 -58.4418 10.1032 -110.4898 131.5393 136.6146 16.0217 -101.9493 -103.7528 135.6542 17.6833 -173.6098 64.5187 -52.7031 64.9654 -56.9061 -174.1279 -55.5211 -177.3926 65.3855 16.4534 137.007 -104.0031 138.6223 -100.824 18.1658 -101.6376 18.9161 137.906 -104.0615 74.4949 17.5386 -163.905 134.5179 -46.9257 178.4923 -1.6856 -0.0961 179.726 -178.508 1.6572 0.0946 -179.7402 -0.0384 179.8908 -179.8617 0.0674 0.0413 -179.7908 179.8772 0.0451 179.9892 0.1809 0.06 -179.7483 -179.9908 -0.1823 -0.1583 179.6502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00243 0.00264 0.00294 0.00377 0.00430 0.00511 0.00735 0.00931 0.01075 0.01602 0.01726 0.01753 0.01990 0.02049 0.02206 0.02243 0.02424 0.02568 0.02641 0.02869 0.02902 0.03621 0.03836 0.03928 0.03968 0.04179 0.04258 0.04289 0.04380 0.04404 0.04548 0.04625 0.04684 0.04777 0.04828 0.04994 0.05226 0.05677 0.05761 0.06146 0.06398 0.06829 0.07104 0.07300 0.07372 0.07895 0.08636 0.09162 0.09510 0.10882 0.11173 0.11342 0.11482 0.11681 0.11799 0.11840 0.12027 0.12283 0.12530 0.12683 0.13554 0.14296 0.14894 0.15055 0.15252 0.16003 0.16405 0.17477 0.17943 0.18575 0.18967 0.19165 0.19517 0.20173 0.20471 0.21052 0.22375 0.23001 0.23248 0.24263 0.24823 0.25390 0.25710 0.26098 0.26560 0.27272 0.28642 0.29353 0.30477 0.30877 0.31634 0.32468 0.32661 0.32909 0.32923 0.32976 0.33153 0.33237 0.33485 0.33538 0.33726 0.33782 0.34006 0.34213 0.34248 0.34316 0.35184 0.35321 0.35653 0.35925 0.36081 0.36205 0.36879 0.37249 0.40065 0.40524 0.40961 0.41722 0.44729 0.46122 0.46259 0.49829 0.50199 0.52108 0.55664 Angle between quadratic step and forces= 75.90 degrees. 1 2 0.00032904 0.00000006 0.00000004 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 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 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 3.34626 2.72332 1.82226 2.56961 2.76123 2.54178 2.49906 2.50841 2.57060 2.96605 2.93201 2.91130 2.92492 2.91309 2.90276 2.93345 2.91056 2.06624 2.91715 2.06575 2.06579 2.06421 2.06388 2.05515 2.06043 2.85655 2.06260 2.06812 2.06346 2.06506 2.06723 2.06827 2.06785 2.06251 2.64205 2.64700 2.03829 2.63666 2.04971 2.63156 2.05108 2.62540 2.04681 2.62967 2.04681 2.03993 1.91058 2.12725 1.90913 2.24666 1.79601 1.79545 1.92783 1.86207 1.89794 1.80773 2.04652 1.91204 1.76259 1.94340 2.00311 1.92093 1.93752 1.89336 1.83680 2.00128 1.85966 1.99009 1.89843 1.87190 1.85791 1.93853 1.90521 1.97197 1.91818 1.87178 1.85356 1.93506 1.92599 1.93612 1.95254 1.86188 2.00225 1.86493 1.86879 1.94145 1.89201 1.89043 1.95290 1.90825 1.91501 1.91649 1.89950 1.86983 1.94744 1.96477 1.90559 1.89020 1.87823 1.87427 1.90377 1.96506 1.96269 1.85535 1.87421 1.89755 2.11894 2.10196 2.06201 1.92493 2.14276 2.21544 2.11882 2.08849 2.07588 2.11992 2.08773 2.07553 2.07364 2.10574 2.10380 2.07275 2.10712 2.10332 1.99925 2.12671 2.15721 2.08290 2.08105 2.11923 -0.84865 -2.80208 1.42025 3.12133 -0.00364 -1.80017 0.36034 2.38284 1.32133 -2.80135 -0.77885 0.00523 -3.12610 -3.11827 0.03358 0.00096 3.13705 -0.00431 3.12649 0.00205 -3.13393 -1.26006 2.98436 0.82497 0.72813 -1.31063 2.81316 2.83608 0.79731 -1.36208 1.46957 -0.73158 -2.79952 -0.56546 -2.76661 1.44863 -2.76204 1.31999 -0.74795 -1.08919 3.07480 0.99810 1.11265 -1.00655 -3.08324 -3.11818 1.04581 -1.03089 -0.62496 -2.77823 1.44464 1.43027 -0.72300 -2.78331 -2.75647 1.37345 -0.68686 -1.19514 0.93438 3.01414 -3.13487 -1.00535 1.07441 1.02535 -3.12831 -1.04855 -3.04022 -0.98509 1.16580 -1.05559 0.99954 -3.13276 1.05716 3.11230 -1.02000 0.17633 -1.92841 2.29579 2.38438 0.27963 -1.77935 -1.81083 2.36761 0.30863 -3.03006 1.12606 -0.91984 1.13386 -0.99320 -3.03911 -0.96903 -3.09609 1.14119 0.28717 2.39122 -1.81520 2.41942 -1.75971 0.31705 -1.77391 0.33015 2.40691 -1.81622 1.30018 0.30611 -2.86068 2.34778 -0.81901 3.11528 -0.02942 -0.00168 3.13681 -3.11555 0.02892 0.00165 -3.13706 -0.00067 3.13969 -3.13918 0.00118 0.00072 -3.13794 3.13945 0.00079 3.14140 0.00316 0.00105 -3.13720 -3.14143 -0.00318 -0.00276 3.13549 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 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 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 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 0.00000 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 0.00001 0.00000 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-0.00016 -0.00009 -0.00017 -0.00012 -0.00005 -0.00012 0.00018 0.00014 0.00021 0.00019 0.00015 0.00022 0.00013 0.00009 0.00016 0.00011 0.00012 0.00013 0.00012 0.00013 0.00015 0.00016 0.00016 0.00018 -0.00007 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 0.00010 0.00014 0.00011 0.00006 0.00010 0.00006 0.00006 0.00010 0.00007 0.00023 0.00025 0.00026 0.00021 0.00023 0.00023 0.00026 0.00028 0.00029 -0.00016 -0.00013 -0.00013 -0.00011 -0.00008 -0.00009 -0.00013 -0.00011 -0.00011 -0.00020 -0.00025 -0.00022 -0.00021 -0.00027 -0.00023 -0.00023 -0.00028 -0.00024 -0.00038 -0.00034 -0.00038 -0.00034 -0.00044 -0.00040 0.00007 0.00010 0.00003 0.00006 -0.00006 -0.00007 -0.00002 -0.00003 -0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00013 -0.00007 -0.00000 -0.00001 -0.00002 0.00006 0.00004 0.00003 0.00003 0.00008 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00005 0.00001 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0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00001 3.34613 2.72325 1.82226 2.56959 2.76121 2.54183 2.49910 2.50844 2.57063 2.96613 2.93200 2.91133 2.92494 2.91308 2.90276 2.93345 2.91051 2.06624 2.91717 2.06575 2.06579 2.06422 2.06388 2.05516 2.06044 2.85657 2.06261 2.06813 2.06347 2.06507 2.06724 2.06828 2.06787 2.06252 2.64205 2.64702 2.03829 2.63666 2.04972 2.63154 2.05108 2.62543 2.04682 2.62972 2.04682 2.03993 1.91053 2.12726 1.90912 2.24666 1.79602 1.79545 1.92779 1.86208 1.89803 1.80770 2.04650 1.91202 1.76258 1.94343 2.00308 1.92092 1.93751 1.89340 1.83679 2.00130 1.85964 1.99003 1.89843 1.87197 1.85794 1.93851 1.90522 1.97196 1.91818 1.87178 1.85357 1.93502 1.92599 1.93613 1.95256 1.86190 2.00229 1.86495 1.86876 1.94142 1.89207 1.89036 1.95293 1.90826 1.91505 1.91645 1.89948 1.86980 1.94748 1.96475 1.90557 1.89019 1.87822 1.87428 1.90379 1.96509 1.96264 1.85536 1.87422 1.89753 2.11895 2.10197 2.06200 1.92492 2.14278 2.21543 2.11882 2.08851 2.07586 2.11992 2.08775 2.07551 2.07368 2.10571 2.10379 2.07279 2.10710 2.10329 1.99925 2.12672 2.15721 2.08295 2.08108 2.11915 -0.84923 -2.80262 1.41968 3.12144 -0.00374 -1.80032 0.36019 2.38261 1.32142 -2.80125 -0.77883 0.00527 -3.12607 -3.11846 0.03339 0.00109 3.13706 -0.00427 3.12654 0.00194 -3.13392 -1.26001 2.98442 0.82498 0.72816 -1.31059 2.81315 2.83605 0.79730 -1.36214 1.46936 -0.73172 -2.79975 -0.56563 -2.76671 1.44845 -2.76215 1.31995 -0.74807 -1.08901 3.07494 0.99831 1.11284 -1.00640 -3.08303 -3.11805 1.04590 -1.03073 -0.62485 -2.77811 1.44477 1.43040 -0.72287 -2.78316 -2.75631 1.37361 -0.68668 -1.19522 0.93431 3.01406 -3.13494 -1.00541 1.07434 1.02529 -3.12837 -1.04863 -3.04012 -0.98495 1.16590 -1.05554 0.99964 -3.13270 1.05723 3.11240 -1.01993 0.17657 -1.92816 2.29605 2.38458 0.27986 -1.77912 -1.81056 2.36790 0.30892 -3.03022 1.12593 -0.91998 1.13375 -0.99328 -3.03919 -0.96916 -3.09619 1.14108 0.28696 2.39097 -1.81541 2.41920 -1.75998 0.31682 -1.77414 0.32987 2.40667 -1.81659 1.29984 0.30573 -2.86102 2.34734 -0.81941 3.11535 -0.02932 -0.00165 3.13687 -3.11562 0.02886 0.00163 -3.13708 -0.00068 3.13970 -3.13923 0.00116 0.00073 -3.13794 3.13946 0.00079 3.14141 0.00315 0.00103 -3.13723 -3.14144 -0.00317 -0.00277 3.13550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001600 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.718476e-08 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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7708 1.4411 0.9643 1.3598 1.4612 1.345 1.3224 1.3274 1.3603 1.5696 1.5516 1.5406 1.5478 1.5415 1.5361 1.5523 1.5402 1.0934 1.5437 1.0931 1.0932 1.0923 1.0922 1.0875 1.0903 1.5116 1.0915 1.0944 1.0919 1.0928 1.0939 1.0945 1.0943 1.0914 1.3981 1.4007 1.0786 1.3953 1.0847 1.3926 1.0854 1.3893 1.0831 1.3916 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.468 121.8825 109.3849 128.7244 102.9037 102.8718 110.4564 106.6888 108.7439 103.5754 117.2569 109.552 100.989 111.3488 114.7699 110.0612 111.0116 108.4815 105.2407 114.6649 106.5509 114.0238 108.7718 107.2519 106.4504 111.0694 109.1606 112.9856 109.9034 107.2453 106.2014 110.8709 110.3511 110.9317 111.8723 106.6781 114.7207 106.8524 107.0736 111.237 108.4044 108.3138 111.8931 109.3347 109.7217 109.8068 108.8332 107.1331 111.5802 112.5729 109.182 108.3004 107.6145 107.3878 109.078 112.5899 112.4536 106.3039 107.3844 108.7215 121.4065 120.4336 118.1447 110.2902 122.7714 126.9355 121.3992 119.6615 118.9391 121.4624 119.6184 118.9191 118.8107 120.6503 120.5389 118.7599 120.7288 120.5111 114.5487 121.8516 123.5989 119.3415 119.2354 121.4228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -48.6239 -160.5475 81.3741 178.8392 -0.2085 -103.1419 20.6462 136.5266 75.7066 -160.5053 -44.6248 0.2997 -179.1125 -178.6638 1.924 0.0551 179.7396 -0.2469 179.1348 0.1175 -179.5608 -72.1962 170.9912 47.267 41.719 -75.0936 161.1822 162.4952 45.6826 -78.0415 84.2004 -41.9164 -160.4008 -32.3985 -158.5153 83.0002 -158.2531 75.6301 -42.8544 -62.406 176.1729 57.1869 63.7502 -57.6708 -176.6569 -178.6584 59.9206 -59.0654 -35.8076 -159.181 82.772 81.9485 -41.4248 -159.4719 -157.9339 78.6928 -39.3543 -68.4765 53.5361 172.6975 -179.6149 -57.6023 61.5592 58.7484 -179.239 -60.0775 -174.192 -56.4414 66.7951 -60.4811 57.2695 -179.4939 60.5711 178.3217 -58.4418 10.1032 -110.4898 131.5393 136.6146 16.0217 -101.9493 -103.7528 135.6542 17.6833 -173.6098 64.5187 -52.7031 64.9654 -56.9061 -174.1279 -55.5211 -177.3926 65.3855 16.4534 137.007 -104.0031 138.6223 -100.824 18.1658 -101.6376 18.9161 137.906 -104.0615 74.4949 17.5386 -163.905 134.5179 -46.9257 178.4923 -1.6856 -0.0961 179.726 -178.508 1.6572 0.0946 -179.7402 -0.0384 179.8908 -179.8617 0.0674 0.0413 -179.7908 179.8772 0.0451 179.9892 0.1809 0.06 -179.7483 -179.9908 -0.1823 -0.1583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1934.4000936203 44 44 44 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 -0.0547310897 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.777760 0.000000 10.248064 2.963592 0.000000 11.120953 4.113853 1.359778 0.000000 12.309599 4.314384 2.193033 2.257008 0.000000 8.309800 1.441120 2.528093 3.464000 4.419440 0.000000 9.009317 2.474152 3.210917 3.634398 4.851101 1.569566 0.000000 6.778205 2.401743 3.861755 4.769063 5.878197 1.551554 2.452363 0.000000 8.322664 2.913060 4.616919 5.171167 6.221417 2.405285 1.547799 2.475858 0.000000 6.801243 3.060105 4.963617 5.718613 6.836602 2.466428 2.476268 1.552316 1.543692 0.000000 8.795479 2.424276 1.461178 2.466352 3.616999 1.540593 2.655526 2.525993 3.841754 3.810057 0.000000 6.075354 2.791344 4.541859 5.672160 6.418108 2.602700 3.850801 1.540204 3.744345 2.593964 3.225141 0.000000 9.078385 3.828074 3.610734 3.582986 5.377453 2.569345 1.541541 3.073560 2.531588 3.163376 3.038792 4.586772 0.000000 10.492257 2.931491 3.282831 3.462189 4.241893 2.615976 1.536073 3.852910 2.541686 3.822671 3.398265 5.085715 2.497424 0.000000 4.564069 4.259966 5.900144 6.941727 7.861427 3.931409 4.959285 2.528536 4.584688 3.127179 4.499240 1.511622 5.444120 6.331501 0.000000 11.047564 3.155162 1.345050 2.207323 1.327392 3.319410 4.070963 4.705626 5.349269 5.763513 2.530446 5.123004 4.763656 3.798222 6.573758 0.000000 4.029018 4.991316 7.057547 8.129086 8.933168 4.892226 5.749922 3.495191 5.028986 3.553873 5.702231 2.538180 6.361076 7.063997 1.398113 7.637525 0.000000 4.026734 5.225107 6.268370 7.171880 8.332377 4.607283 5.596594 3.223783 5.415088 3.973652 4.829380 2.528265 5.728213 7.050112 1.400733 7.091575 2.400898 0.000000 2.734367 6.365439 8.302900 9.319114 10.241818 6.159887 6.926573 4.682761 6.134472 4.623559 6.901818 3.826082 7.365442 8.301348 2.436005 8.948971 1.395259 2.786117 0.000000 2.734778 6.550186 7.634193 8.486092 9.714468 5.931801 6.796669 4.480059 6.456402 4.955419 6.190569 3.817835 6.818942 8.287412 2.436692 8.480685 2.787417 1.392560 2.425380 0.000000 12.285938 4.719880 2.097856 1.322447 1.360305 4.412657 4.565044 5.838285 6.066808 6.747738 3.505540 6.627837 4.713037 4.003286 7.986439 2.101640 9.131698 8.306561 10.378764 9.650878 0.000000 1.770763 7.017743 8.534550 9.457506 10.572215 6.581144 7.366809 5.064797 6.752553 5.211010 7.089138 4.304636 7.549332 8.830608 2.793306 9.301547 2.396925 2.395916 1.389304 1.391564 10.591716 0.000000 6.542559 3.303671 3.989192 4.703025 6.145503 2.137613 2.831238 1.093405 3.074177 2.167397 2.575457 2.136975 2.873814 4.312269 2.700969 5.041033 3.845786 2.889224 4.826030 4.095081 5.905510 4.907348 0.000000 8.656305 3.981550 5.401895 5.747320 6.958826 3.371975 2.192527 3.356168 1.093148 2.212664 4.690913 4.680372 2.649709 2.954821 5.329789 6.205851 5.680697 6.048160 6.639562 6.958343 6.655021 7.206176 3.733482 0.000000 8.813033 2.757029 4.923233 5.584515 6.256252 2.811660 2.168267 3.068288 1.093167 2.174161 4.315597 4.043677 3.448863 2.621304 4.982648 5.400316 5.253483 6.006597 6.428216 7.061557 6.298747 7.226048 3.888494 1.760264 0.000000 6.518380 3.289085 5.664717 6.551897 7.420184 3.141936 3.329795 2.193415 2.186550 1.092334 4.533631 2.618761 4.214880 4.490218 2.982779 6.291218 3.002989 4.090067 4.106049 4.963610 7.494862 4.950299 2.980624 2.830670 2.330527 0.000000 6.296372 4.093507 5.659497 6.274547 7.635912 3.286051 3.108966 2.186709 2.198171 1.092157 4.437601 3.189592 3.310782 4.521576 3.280415 6.598181 3.642394 3.837294 4.438657 4.600616 7.400820 4.846487 2.305849 2.398735 3.004146 1.752361 0.000000 8.633668 3.376249 2.058922 2.527982 4.215137 2.184023 2.915807 2.774999 4.121016 4.010704 1.087540 3.643928 2.717640 3.821236 4.663332 3.331223 5.943711 4.706909 7.010438 5.984659 3.773821 7.008130 2.377922 4.798305 4.812719 4.884092 4.387270 0.000000 8.421880 2.629690 2.063824 3.227030 3.957258 2.150099 3.560664 2.726257 4.525626 4.199522 1.090331 2.863873 4.034754 4.338267 4.115532 2.740319 5.360122 4.416580 6.549390 5.792394 4.099659 6.711010 2.817368 5.461152 4.909233 4.749309 4.848313 1.765435 0.000000 6.537379 2.517298 4.854129 6.070888 6.491755 2.880454 4.072405 2.162577 3.783951 2.809851 3.729605 1.091481 5.099461 5.102625 2.143472 5.193991 2.637024 3.407297 4.025117 4.570603 6.879737 4.794917 3.042076 4.780802 3.778890 2.481195 3.609365 4.367561 3.374831 0.000000 6.518758 2.964737 4.128834 5.313556 5.947511 2.797722 4.264500 2.169693 4.503034 3.526585 2.879935 1.094402 4.914694 5.391287 2.133259 4.639302 3.310007 2.729568 4.492732 4.077862 6.216220 4.777914 2.499077 5.474884 4.810912 3.675458 4.109040 3.330783 2.191568 1.758647 0.000000 9.731803 4.148761 3.073475 2.725969 4.741582 2.898597 2.192464 3.668621 3.495487 4.091301 2.815107 5.072919 1.091937 2.742973 6.019133 4.295077 7.073224 6.182328 8.098181 7.322873 3.892108 8.189847 3.358757 3.695035 4.306781 5.131833 4.289131 2.338346 3.862398 5.637984 5.178156 0.000000 8.151016 4.174478 4.115670 4.212402 6.094730 2.795528 2.205402 2.743453 2.787421 2.882928 3.209358 4.213916 1.092783 3.474615 4.816277 5.347870 5.761147 4.918746 6.638447 5.912975 5.451158 6.686911 2.227944 2.891242 3.838234 3.974804 2.742891 2.676564 4.037196 4.897350 4.582252 1.770836 0.000000 9.645155 4.627384 4.520561 4.314489 6.068429 3.509048 2.163607 3.949191 2.768511 3.663315 4.099802 5.487822 1.093931 2.718516 6.256807 5.598828 7.043085 6.560640 7.982693 7.554464 5.325901 8.196044 3.790350 2.451387 3.637124 4.665072 3.664938 3.786755 5.112774 5.929498 5.919735 1.764073 1.762197 0.000000 10.973186 3.920919 4.268690 4.221341 5.101821 3.541734 2.157876 4.574909 2.771532 4.236664 4.372599 5.905064 2.719845 1.094481 7.033573 4.813504 7.674526 7.731361 8.842677 8.890655 4.720461 9.377467 4.961368 2.769787 2.862997 4.907261 4.775232 4.639759 5.354749 5.927979 6.316277 3.070035 3.729579 2.481234 0.000000 10.712765 2.629023 3.620448 4.045747 4.268781 2.879767 2.201881 4.122163 2.799450 4.042813 3.799664 5.123648 3.477016 1.094261 6.441755 3.782401 7.049650 7.331648 8.347859 8.587689 4.363920 9.021474 4.801570 3.360106 2.436762 4.468798 4.904400 4.455835 4.567155 4.909762 5.447580 3.771129 4.358724 3.727359 1.751494 0.000000 11.094290 3.336693 2.688776 2.573848 3.381561 2.954761 2.198042 4.365172 3.508488 4.636955 3.221667 5.548522 2.751862 1.091433 6.857386 3.181872 7.732834 7.455586 8.982322 8.740216 2.984040 9.414127 4.680473 3.925430 3.670323 5.372149 5.302869 3.592862 4.199118 5.653080 5.654087 2.545276 3.775968 3.069256 1.761514 1.776317 0.000000 9.725628 0.964300 2.825772 3.849163 3.755912 1.983180 2.561771 3.234052 3.187498 3.725519 2.766518 3.754242 3.966409 2.467649 5.220673 2.774625 5.921844 6.166161 7.297138 7.496658 4.238245 7.969702 4.063084 4.161861 2.876839 3.989742 4.752149 3.739130 3.137953 3.441572 3.867921 4.177679 4.536375 4.656181 3.477134 1.951669 2.776777 0.000000 10.765216 2.857450 2.131472 3.234143 2.155483 3.418874 4.417384 4.663749 5.477335 5.741655 2.852707 4.784346 5.336537 4.250282 6.253538 1.078619 7.226490 6.894696 8.563285 8.280050 3.159151 9.008638 5.157390 6.436765 5.387198 6.096188 6.661326 3.821206 2.731953 4.687220 4.262572 5.036762 5.835858 6.208939 5.312978 4.002906 3.857190 2.560874 0.000000 4.876239 4.713867 7.132719 8.256190 8.861895 4.885693 5.681677 3.666347 4.817977 3.501654 5.881158 2.744895 6.515915 6.851970 2.152241 7.577167 1.084661 3.388109 2.141921 3.872032 9.165477 3.376412 4.278556 5.503824 4.820127 2.681852 3.802388 6.282838 5.583287 2.404647 3.607671 7.279711 6.068343 7.144942 7.444761 6.685023 7.597205 5.583216 7.086385 0.000000 4.874614 5.144785 5.661708 6.477696 7.743388 4.360513 5.399238 3.189240 5.513890 4.230612 4.259056 2.726876 5.363261 6.824399 2.154731 6.558401 3.388078 1.085382 3.871457 2.139879 7.632580 3.376539 2.604256 6.162655 6.194391 4.578593 4.129881 3.989240 3.830013 3.754031 2.596167 5.645098 4.553170 6.269032 7.547288 7.204816 7.082529 6.035389 6.466469 4.290855 0.000000 2.873027 7.062736 9.202572 10.239186 11.086729 6.976110 7.660648 5.534248 6.715323 5.269883 7.829705 4.695866 8.174057 8.979038 3.417093 9.792501 2.158878 3.869237 1.083125 3.405725 11.269676 2.152339 5.771577 7.158168 6.899120 4.596928 5.084924 7.990911 7.496493 4.711311 5.416390 8.969264 7.484647 8.717899 9.465915 8.951327 9.730450 7.962372 9.358443 2.472339 4.954564 0.000000 2.872283 7.357129 8.113124 8.864687 10.212308 6.617911 7.453190 5.229745 7.231910 5.781088 6.694774 4.684780 7.287240 8.957779 3.418497 9.024965 3.870531 2.157268 3.405179 1.083124 10.059705 2.154082 4.665745 7.677622 7.922125 5.910013 5.335419 6.344327 6.297177 5.523861 4.800290 7.699814 6.317132 8.015012 9.546897 9.346187 9.333150 8.285520 8.896292 4.955129 2.470945 4.297861 0.000000 13.218790 5.731935 3.138412 2.102586 2.154277 5.373099 5.330762 6.787717 6.841156 7.622215 4.492571 7.654521 5.302563 4.632925 8.986428 3.144459 10.140838 9.254494 11.369550 10.576049 1.079487 11.546911 6.790981 7.316146 7.092195 8.412731 8.218059 4.619292 5.125723 7.928473 7.258275 4.397756 6.084164 5.766943 5.169898 5.052953 3.550024 5.199756 4.173517 10.186546 8.544293 12.266365 10.937842 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6610909 0.1032795 0.0983310 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= 624 RedAO= T EigKep= 1.07D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 7.12D-07 NBFU= 623 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= 633 633 633 633 633 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07633483341 -1361.07633483341 0.000000000002 -1361.07633483 2 1.355966185065e+03 -7.055898571539e+03 2.404516026160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13645 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 810000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.56D+02 7.32D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.25D+01 1.31D+00. 132 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.12D-01 5.21D-02. 132 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.58D-03 3.42D-03. 132 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 4.35D-06 1.99D-04. 114 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 8.12D-09 9.07D-06. 37 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 1.04D-11 2.62D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 1.06D-14 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 814 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.739 11.839 257.319 10.119 -15.409 286.759 399.095 14.766 281.163 13.885 -21.168 335.401 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT125367.700S Mon Jul 26 22:24:55 2021 -2.15334255e-02 4.96151938e-01 4.17264364e-02 3.85738726e+02 1.18394509e+01 2.57319365e+02 1.01193704e+01 -1.54090338e+01 2.86759396e+02 -8.8949 0.0022 0.0023 0.0026 3.9793 15.4104 21.6022 29.7921 43.5104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9221 28.9190 43.2454 46.2656 67.9365 88.0829 89.9653 114.0047 141.1863 156.9091 210.7577 238.4407 247.3348 267.5737 281.4439 286.2413 296.8194 324.6608 337.0223 368.8242 391.0177 396.7876 404.0980 418.4886 421.0086 442.3068 469.1570 486.8178 521.2205 544.0123 597.8206 644.7508 645.7452 657.4674 685.0280 692.1730 713.4286 734.2893 763.6748 783.3874 818.5468 837.0301 855.1907 871.6870 876.0320 883.9489 897.9751 899.8362 939.8709 942.7404 950.8376 964.9012 966.0116 985.6511 996.5480 1017.3898 1025.8453 1027.2949 1039.3555 1059.5437 1083.8049 1091.8050 1095.2168 1113.4052 1129.2524 1143.7946 1146.6469 1195.8679 1203.8537 1211.0245 1218.6760 1225.0866 1227.3225 1239.6606 1267.4777 1283.0413 1294.1099 1306.2374 1318.2615 1320.4145 1331.7373 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF5 #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 metconazole_cis CONF57 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 646 A 624 A 624 985 646 85 85 1934.4000936203 44 44 44 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 -0.0547310897 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.777760 0.000000 10.248064 2.963592 0.000000 11.120953 4.113853 1.359778 0.000000 12.309599 4.314384 2.193033 2.257008 0.000000 8.309800 1.441120 2.528093 3.464000 4.419440 0.000000 9.009317 2.474152 3.210917 3.634398 4.851101 1.569566 0.000000 6.778205 2.401743 3.861755 4.769063 5.878197 1.551554 2.452363 0.000000 8.322664 2.913060 4.616919 5.171167 6.221417 2.405285 1.547799 2.475858 0.000000 6.801243 3.060105 4.963617 5.718613 6.836602 2.466428 2.476268 1.552316 1.543692 0.000000 8.795479 2.424276 1.461178 2.466352 3.616999 1.540593 2.655526 2.525993 3.841754 3.810057 0.000000 6.075354 2.791344 4.541859 5.672160 6.418108 2.602700 3.850801 1.540204 3.744345 2.593964 3.225141 0.000000 9.078385 3.828074 3.610734 3.582986 5.377453 2.569345 1.541541 3.073560 2.531588 3.163376 3.038792 4.586772 0.000000 10.492257 2.931491 3.282831 3.462189 4.241893 2.615976 1.536073 3.852910 2.541686 3.822671 3.398265 5.085715 2.497424 0.000000 4.564069 4.259966 5.900144 6.941727 7.861427 3.931409 4.959285 2.528536 4.584688 3.127179 4.499240 1.511622 5.444120 6.331501 0.000000 11.047564 3.155162 1.345050 2.207323 1.327392 3.319410 4.070963 4.705626 5.349269 5.763513 2.530446 5.123004 4.763656 3.798222 6.573758 0.000000 4.029018 4.991316 7.057547 8.129086 8.933168 4.892226 5.749922 3.495191 5.028986 3.553873 5.702231 2.538180 6.361076 7.063997 1.398113 7.637525 0.000000 4.026734 5.225107 6.268370 7.171880 8.332377 4.607283 5.596594 3.223783 5.415088 3.973652 4.829380 2.528265 5.728213 7.050112 1.400733 7.091575 2.400898 0.000000 2.734367 6.365439 8.302900 9.319114 10.241818 6.159887 6.926573 4.682761 6.134472 4.623559 6.901818 3.826082 7.365442 8.301348 2.436005 8.948971 1.395259 2.786117 0.000000 2.734778 6.550186 7.634193 8.486092 9.714468 5.931801 6.796669 4.480059 6.456402 4.955419 6.190569 3.817835 6.818942 8.287412 2.436692 8.480685 2.787417 1.392560 2.425380 0.000000 12.285938 4.719880 2.097856 1.322447 1.360305 4.412657 4.565044 5.838285 6.066808 6.747738 3.505540 6.627837 4.713037 4.003286 7.986439 2.101640 9.131698 8.306561 10.378764 9.650878 0.000000 1.770763 7.017743 8.534550 9.457506 10.572215 6.581144 7.366809 5.064797 6.752553 5.211010 7.089138 4.304636 7.549332 8.830608 2.793306 9.301547 2.396925 2.395916 1.389304 1.391564 10.591716 0.000000 6.542559 3.303671 3.989192 4.703025 6.145503 2.137613 2.831238 1.093405 3.074177 2.167397 2.575457 2.136975 2.873814 4.312269 2.700969 5.041033 3.845786 2.889224 4.826030 4.095081 5.905510 4.907348 0.000000 8.656305 3.981550 5.401895 5.747320 6.958826 3.371975 2.192527 3.356168 1.093148 2.212664 4.690913 4.680372 2.649709 2.954821 5.329789 6.205851 5.680697 6.048160 6.639562 6.958343 6.655021 7.206176 3.733482 0.000000 8.813033 2.757029 4.923233 5.584515 6.256252 2.811660 2.168267 3.068288 1.093167 2.174161 4.315597 4.043677 3.448863 2.621304 4.982648 5.400316 5.253483 6.006597 6.428216 7.061557 6.298747 7.226048 3.888494 1.760264 0.000000 6.518380 3.289085 5.664717 6.551897 7.420184 3.141936 3.329795 2.193415 2.186550 1.092334 4.533631 2.618761 4.214880 4.490218 2.982779 6.291218 3.002989 4.090067 4.106049 4.963610 7.494862 4.950299 2.980624 2.830670 2.330527 0.000000 6.296372 4.093507 5.659497 6.274547 7.635912 3.286051 3.108966 2.186709 2.198171 1.092157 4.437601 3.189592 3.310782 4.521576 3.280415 6.598181 3.642394 3.837294 4.438657 4.600616 7.400820 4.846487 2.305849 2.398735 3.004146 1.752361 0.000000 8.633668 3.376249 2.058922 2.527982 4.215137 2.184023 2.915807 2.774999 4.121016 4.010704 1.087540 3.643928 2.717640 3.821236 4.663332 3.331223 5.943711 4.706909 7.010438 5.984659 3.773821 7.008130 2.377922 4.798305 4.812719 4.884092 4.387270 0.000000 8.421880 2.629690 2.063824 3.227030 3.957258 2.150099 3.560664 2.726257 4.525626 4.199522 1.090331 2.863873 4.034754 4.338267 4.115532 2.740319 5.360122 4.416580 6.549390 5.792394 4.099659 6.711010 2.817368 5.461152 4.909233 4.749309 4.848313 1.765435 0.000000 6.537379 2.517298 4.854129 6.070888 6.491755 2.880454 4.072405 2.162577 3.783951 2.809851 3.729605 1.091481 5.099461 5.102625 2.143472 5.193991 2.637024 3.407297 4.025117 4.570603 6.879737 4.794917 3.042076 4.780802 3.778890 2.481195 3.609365 4.367561 3.374831 0.000000 6.518758 2.964737 4.128834 5.313556 5.947511 2.797722 4.264500 2.169693 4.503034 3.526585 2.879935 1.094402 4.914694 5.391287 2.133259 4.639302 3.310007 2.729568 4.492732 4.077862 6.216220 4.777914 2.499077 5.474884 4.810912 3.675458 4.109040 3.330783 2.191568 1.758647 0.000000 9.731803 4.148761 3.073475 2.725969 4.741582 2.898597 2.192464 3.668621 3.495487 4.091301 2.815107 5.072919 1.091937 2.742973 6.019133 4.295077 7.073224 6.182328 8.098181 7.322873 3.892108 8.189847 3.358757 3.695035 4.306781 5.131833 4.289131 2.338346 3.862398 5.637984 5.178156 0.000000 8.151016 4.174478 4.115670 4.212402 6.094730 2.795528 2.205402 2.743453 2.787421 2.882928 3.209358 4.213916 1.092783 3.474615 4.816277 5.347870 5.761147 4.918746 6.638447 5.912975 5.451158 6.686911 2.227944 2.891242 3.838234 3.974804 2.742891 2.676564 4.037196 4.897350 4.582252 1.770836 0.000000 9.645155 4.627384 4.520561 4.314489 6.068429 3.509048 2.163607 3.949191 2.768511 3.663315 4.099802 5.487822 1.093931 2.718516 6.256807 5.598828 7.043085 6.560640 7.982693 7.554464 5.325901 8.196044 3.790350 2.451387 3.637124 4.665072 3.664938 3.786755 5.112774 5.929498 5.919735 1.764073 1.762197 0.000000 10.973186 3.920919 4.268690 4.221341 5.101821 3.541734 2.157876 4.574909 2.771532 4.236664 4.372599 5.905064 2.719845 1.094481 7.033573 4.813504 7.674526 7.731361 8.842677 8.890655 4.720461 9.377467 4.961368 2.769787 2.862997 4.907261 4.775232 4.639759 5.354749 5.927979 6.316277 3.070035 3.729579 2.481234 0.000000 10.712765 2.629023 3.620448 4.045747 4.268781 2.879767 2.201881 4.122163 2.799450 4.042813 3.799664 5.123648 3.477016 1.094261 6.441755 3.782401 7.049650 7.331648 8.347859 8.587689 4.363920 9.021474 4.801570 3.360106 2.436762 4.468798 4.904400 4.455835 4.567155 4.909762 5.447580 3.771129 4.358724 3.727359 1.751494 0.000000 11.094290 3.336693 2.688776 2.573848 3.381561 2.954761 2.198042 4.365172 3.508488 4.636955 3.221667 5.548522 2.751862 1.091433 6.857386 3.181872 7.732834 7.455586 8.982322 8.740216 2.984040 9.414127 4.680473 3.925430 3.670323 5.372149 5.302869 3.592862 4.199118 5.653080 5.654087 2.545276 3.775968 3.069256 1.761514 1.776317 0.000000 9.725628 0.964300 2.825772 3.849163 3.755912 1.983180 2.561771 3.234052 3.187498 3.725519 2.766518 3.754242 3.966409 2.467649 5.220673 2.774625 5.921844 6.166161 7.297138 7.496658 4.238245 7.969702 4.063084 4.161861 2.876839 3.989742 4.752149 3.739130 3.137953 3.441572 3.867921 4.177679 4.536375 4.656181 3.477134 1.951669 2.776777 0.000000 10.765216 2.857450 2.131472 3.234143 2.155483 3.418874 4.417384 4.663749 5.477335 5.741655 2.852707 4.784346 5.336537 4.250282 6.253538 1.078619 7.226490 6.894696 8.563285 8.280050 3.159151 9.008638 5.157390 6.436765 5.387198 6.096188 6.661326 3.821206 2.731953 4.687220 4.262572 5.036762 5.835858 6.208939 5.312978 4.002906 3.857190 2.560874 0.000000 4.876239 4.713867 7.132719 8.256190 8.861895 4.885693 5.681677 3.666347 4.817977 3.501654 5.881158 2.744895 6.515915 6.851970 2.152241 7.577167 1.084661 3.388109 2.141921 3.872032 9.165477 3.376412 4.278556 5.503824 4.820127 2.681852 3.802388 6.282838 5.583287 2.404647 3.607671 7.279711 6.068343 7.144942 7.444761 6.685023 7.597205 5.583216 7.086385 0.000000 4.874614 5.144785 5.661708 6.477696 7.743388 4.360513 5.399238 3.189240 5.513890 4.230612 4.259056 2.726876 5.363261 6.824399 2.154731 6.558401 3.388078 1.085382 3.871457 2.139879 7.632580 3.376539 2.604256 6.162655 6.194391 4.578593 4.129881 3.989240 3.830013 3.754031 2.596167 5.645098 4.553170 6.269032 7.547288 7.204816 7.082529 6.035389 6.466469 4.290855 0.000000 2.873027 7.062736 9.202572 10.239186 11.086729 6.976110 7.660648 5.534248 6.715323 5.269883 7.829705 4.695866 8.174057 8.979038 3.417093 9.792501 2.158878 3.869237 1.083125 3.405725 11.269676 2.152339 5.771577 7.158168 6.899120 4.596928 5.084924 7.990911 7.496493 4.711311 5.416390 8.969264 7.484647 8.717899 9.465915 8.951327 9.730450 7.962372 9.358443 2.472339 4.954564 0.000000 2.872283 7.357129 8.113124 8.864687 10.212308 6.617911 7.453190 5.229745 7.231910 5.781088 6.694774 4.684780 7.287240 8.957779 3.418497 9.024965 3.870531 2.157268 3.405179 1.083124 10.059705 2.154082 4.665745 7.677622 7.922125 5.910013 5.335419 6.344327 6.297177 5.523861 4.800290 7.699814 6.317132 8.015012 9.546897 9.346187 9.333150 8.285520 8.896292 4.955129 2.470945 4.297861 0.000000 13.218790 5.731935 3.138412 2.102586 2.154277 5.373099 5.330762 6.787717 6.841156 7.622215 4.492571 7.654521 5.302563 4.632925 8.986428 3.144459 10.140838 9.254494 11.369550 10.576049 1.079487 11.546911 6.790981 7.316146 7.092195 8.412731 8.218059 4.619292 5.125723 7.928473 7.258275 4.397756 6.084164 5.766943 5.169898 5.052953 3.550024 5.199756 4.173517 10.186546 8.544293 12.266365 10.937842 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6610909 0.1032795 0.0983310 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= 624 RedAO= T EigKep= 1.07D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 7.12D-07 NBFU= 623 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= 633 632 632 633 633 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07633483345 -1361.07633483 1 1.355966184786e+03 -7.055898569907e+03 2.404516024807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. PT1030.099S Mon Jul 26 22:26:04 2021 GINC-CIBELES2-330 PAULAPLA 26-Jul-2021 0 Wavefunction metconazole_cis CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0763348 RMSD=4.111e-09 Dipole=-0.363488,0.3120396,0.1374018 Quadrupole=-0.0268372,-7.0657861,7.0926233,-17.0259774,-5.1609149,-9.8308422 PG=C01 [X(C17H22Cl1N3O1)] 0 4.9646573053 4.1012564676 1.781957467 0 -1.5242433894 -0.5448987356 -1.8726955303 0 -1.6851467203 -3.2779425586 -0.738033121 0 -2.4328244828 -4.0326189669 0.110753632 0 -2.7918600578 -4.6660245051 -2.0255928049 0 -1.3720326623 -0.7847859904 -0.4598567333 0 -2.6911424319 -0.4126191042 0.3049818389 0 -0.3439328637 0.2543323573 0.060299144 0 -2.6529510716 1.1326099505 0.2244221799 0 -1.1683398943 1.5397686024 0.3390313635 0 -0.8157163607 -2.2069331477 -0.2562969213 0 0.8694405969 0.4753403727 -0.8622559729 0 -2.633619067 -0.8669669952 1.7769222427 0 -3.9782979826 -0.9653515306 -0.3252873244 0 1.9027560993 1.3780728716 -0.2279566077 0 -1.9106551508 -3.6735703859 -2.0036489337 0 2.0459492653 2.7115997012 -0.6228251615 0 2.7265185818 0.9011839449 0.7996838856 0 2.9785822956 3.553324393 -0.0158305091 0 3.6642849731 1.7228113639 1.4199627113 0 -3.077215675 -4.8470940834 -0.7079376282 0 3.7761592407 3.0454133136 1.0020415544 0 0.036652087 -0.1323371606 1.0096017912 0 -3.2798832763 1.5821218509 0.9989339393 0 -3.0527887758 1.4515148915 -0.7417265075 0 -0.9220211973 2.3237461836 -0.3806209028 0 -0.9304540971 1.9364827112 1.3283923233 0 -0.6215018114 -2.4072496645 0.7948438577 0 0.125524034 -2.2895341576 -0.8004165119 0 0.531716879 0.9061152124 -1.8065576018 0 1.3361908903 -0.4866918192 -1.0953968672 0 -2.652326208 -1.9554006475 1.8622924371 0 -1.7456640518 -0.4973064051 2.2956341588 0 -3.507718142 -0.4782265737 2.3075040516 0 -4.8416522522 -0.5676626149 0.217254 0 -4.1019103798 -0.6568306857 -1.3678519066 0 -4.0337128948 -2.0541327035 -0.2732287602 0 -2.3492511751 -0.9394229175 -2.1786158603 0 -1.415942499 -3.2271720341 -2.85182705 0 1.4237504454 3.1053451556 -1.4192684269 0 2.6384705857 -0.1314138111 1.1222428521 0 3.0805222723 4.5840749307 -0.3325647287 0 4.297581372 1.340684303 2.2112102159 0 -3.7665635464 -5.5934009311 -0.3430845751 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF5 #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 metconazole_cis CONF57 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 646 A 624 A 624 985 646 85 85 1934.4000936203 44 44 44 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 -0.0547310897 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.777760 0.000000 10.248064 2.963592 0.000000 11.120953 4.113853 1.359778 0.000000 12.309599 4.314384 2.193033 2.257008 0.000000 8.309800 1.441120 2.528093 3.464000 4.419440 0.000000 9.009317 2.474152 3.210917 3.634398 4.851101 1.569566 0.000000 6.778205 2.401743 3.861755 4.769063 5.878197 1.551554 2.452363 0.000000 8.322664 2.913060 4.616919 5.171167 6.221417 2.405285 1.547799 2.475858 0.000000 6.801243 3.060105 4.963617 5.718613 6.836602 2.466428 2.476268 1.552316 1.543692 0.000000 8.795479 2.424276 1.461178 2.466352 3.616999 1.540593 2.655526 2.525993 3.841754 3.810057 0.000000 6.075354 2.791344 4.541859 5.672160 6.418108 2.602700 3.850801 1.540204 3.744345 2.593964 3.225141 0.000000 9.078385 3.828074 3.610734 3.582986 5.377453 2.569345 1.541541 3.073560 2.531588 3.163376 3.038792 4.586772 0.000000 10.492257 2.931491 3.282831 3.462189 4.241893 2.615976 1.536073 3.852910 2.541686 3.822671 3.398265 5.085715 2.497424 0.000000 4.564069 4.259966 5.900144 6.941727 7.861427 3.931409 4.959285 2.528536 4.584688 3.127179 4.499240 1.511622 5.444120 6.331501 0.000000 11.047564 3.155162 1.345050 2.207323 1.327392 3.319410 4.070963 4.705626 5.349269 5.763513 2.530446 5.123004 4.763656 3.798222 6.573758 0.000000 4.029018 4.991316 7.057547 8.129086 8.933168 4.892226 5.749922 3.495191 5.028986 3.553873 5.702231 2.538180 6.361076 7.063997 1.398113 7.637525 0.000000 4.026734 5.225107 6.268370 7.171880 8.332377 4.607283 5.596594 3.223783 5.415088 3.973652 4.829380 2.528265 5.728213 7.050112 1.400733 7.091575 2.400898 0.000000 2.734367 6.365439 8.302900 9.319114 10.241818 6.159887 6.926573 4.682761 6.134472 4.623559 6.901818 3.826082 7.365442 8.301348 2.436005 8.948971 1.395259 2.786117 0.000000 2.734778 6.550186 7.634193 8.486092 9.714468 5.931801 6.796669 4.480059 6.456402 4.955419 6.190569 3.817835 6.818942 8.287412 2.436692 8.480685 2.787417 1.392560 2.425380 0.000000 12.285938 4.719880 2.097856 1.322447 1.360305 4.412657 4.565044 5.838285 6.066808 6.747738 3.505540 6.627837 4.713037 4.003286 7.986439 2.101640 9.131698 8.306561 10.378764 9.650878 0.000000 1.770763 7.017743 8.534550 9.457506 10.572215 6.581144 7.366809 5.064797 6.752553 5.211010 7.089138 4.304636 7.549332 8.830608 2.793306 9.301547 2.396925 2.395916 1.389304 1.391564 10.591716 0.000000 6.542559 3.303671 3.989192 4.703025 6.145503 2.137613 2.831238 1.093405 3.074177 2.167397 2.575457 2.136975 2.873814 4.312269 2.700969 5.041033 3.845786 2.889224 4.826030 4.095081 5.905510 4.907348 0.000000 8.656305 3.981550 5.401895 5.747320 6.958826 3.371975 2.192527 3.356168 1.093148 2.212664 4.690913 4.680372 2.649709 2.954821 5.329789 6.205851 5.680697 6.048160 6.639562 6.958343 6.655021 7.206176 3.733482 0.000000 8.813033 2.757029 4.923233 5.584515 6.256252 2.811660 2.168267 3.068288 1.093167 2.174161 4.315597 4.043677 3.448863 2.621304 4.982648 5.400316 5.253483 6.006597 6.428216 7.061557 6.298747 7.226048 3.888494 1.760264 0.000000 6.518380 3.289085 5.664717 6.551897 7.420184 3.141936 3.329795 2.193415 2.186550 1.092334 4.533631 2.618761 4.214880 4.490218 2.982779 6.291218 3.002989 4.090067 4.106049 4.963610 7.494862 4.950299 2.980624 2.830670 2.330527 0.000000 6.296372 4.093507 5.659497 6.274547 7.635912 3.286051 3.108966 2.186709 2.198171 1.092157 4.437601 3.189592 3.310782 4.521576 3.280415 6.598181 3.642394 3.837294 4.438657 4.600616 7.400820 4.846487 2.305849 2.398735 3.004146 1.752361 0.000000 8.633668 3.376249 2.058922 2.527982 4.215137 2.184023 2.915807 2.774999 4.121016 4.010704 1.087540 3.643928 2.717640 3.821236 4.663332 3.331223 5.943711 4.706909 7.010438 5.984659 3.773821 7.008130 2.377922 4.798305 4.812719 4.884092 4.387270 0.000000 8.421880 2.629690 2.063824 3.227030 3.957258 2.150099 3.560664 2.726257 4.525626 4.199522 1.090331 2.863873 4.034754 4.338267 4.115532 2.740319 5.360122 4.416580 6.549390 5.792394 4.099659 6.711010 2.817368 5.461152 4.909233 4.749309 4.848313 1.765435 0.000000 6.537379 2.517298 4.854129 6.070888 6.491755 2.880454 4.072405 2.162577 3.783951 2.809851 3.729605 1.091481 5.099461 5.102625 2.143472 5.193991 2.637024 3.407297 4.025117 4.570603 6.879737 4.794917 3.042076 4.780802 3.778890 2.481195 3.609365 4.367561 3.374831 0.000000 6.518758 2.964737 4.128834 5.313556 5.947511 2.797722 4.264500 2.169693 4.503034 3.526585 2.879935 1.094402 4.914694 5.391287 2.133259 4.639302 3.310007 2.729568 4.492732 4.077862 6.216220 4.777914 2.499077 5.474884 4.810912 3.675458 4.109040 3.330783 2.191568 1.758647 0.000000 9.731803 4.148761 3.073475 2.725969 4.741582 2.898597 2.192464 3.668621 3.495487 4.091301 2.815107 5.072919 1.091937 2.742973 6.019133 4.295077 7.073224 6.182328 8.098181 7.322873 3.892108 8.189847 3.358757 3.695035 4.306781 5.131833 4.289131 2.338346 3.862398 5.637984 5.178156 0.000000 8.151016 4.174478 4.115670 4.212402 6.094730 2.795528 2.205402 2.743453 2.787421 2.882928 3.209358 4.213916 1.092783 3.474615 4.816277 5.347870 5.761147 4.918746 6.638447 5.912975 5.451158 6.686911 2.227944 2.891242 3.838234 3.974804 2.742891 2.676564 4.037196 4.897350 4.582252 1.770836 0.000000 9.645155 4.627384 4.520561 4.314489 6.068429 3.509048 2.163607 3.949191 2.768511 3.663315 4.099802 5.487822 1.093931 2.718516 6.256807 5.598828 7.043085 6.560640 7.982693 7.554464 5.325901 8.196044 3.790350 2.451387 3.637124 4.665072 3.664938 3.786755 5.112774 5.929498 5.919735 1.764073 1.762197 0.000000 10.973186 3.920919 4.268690 4.221341 5.101821 3.541734 2.157876 4.574909 2.771532 4.236664 4.372599 5.905064 2.719845 1.094481 7.033573 4.813504 7.674526 7.731361 8.842677 8.890655 4.720461 9.377467 4.961368 2.769787 2.862997 4.907261 4.775232 4.639759 5.354749 5.927979 6.316277 3.070035 3.729579 2.481234 0.000000 10.712765 2.629023 3.620448 4.045747 4.268781 2.879767 2.201881 4.122163 2.799450 4.042813 3.799664 5.123648 3.477016 1.094261 6.441755 3.782401 7.049650 7.331648 8.347859 8.587689 4.363920 9.021474 4.801570 3.360106 2.436762 4.468798 4.904400 4.455835 4.567155 4.909762 5.447580 3.771129 4.358724 3.727359 1.751494 0.000000 11.094290 3.336693 2.688776 2.573848 3.381561 2.954761 2.198042 4.365172 3.508488 4.636955 3.221667 5.548522 2.751862 1.091433 6.857386 3.181872 7.732834 7.455586 8.982322 8.740216 2.984040 9.414127 4.680473 3.925430 3.670323 5.372149 5.302869 3.592862 4.199118 5.653080 5.654087 2.545276 3.775968 3.069256 1.761514 1.776317 0.000000 9.725628 0.964300 2.825772 3.849163 3.755912 1.983180 2.561771 3.234052 3.187498 3.725519 2.766518 3.754242 3.966409 2.467649 5.220673 2.774625 5.921844 6.166161 7.297138 7.496658 4.238245 7.969702 4.063084 4.161861 2.876839 3.989742 4.752149 3.739130 3.137953 3.441572 3.867921 4.177679 4.536375 4.656181 3.477134 1.951669 2.776777 0.000000 10.765216 2.857450 2.131472 3.234143 2.155483 3.418874 4.417384 4.663749 5.477335 5.741655 2.852707 4.784346 5.336537 4.250282 6.253538 1.078619 7.226490 6.894696 8.563285 8.280050 3.159151 9.008638 5.157390 6.436765 5.387198 6.096188 6.661326 3.821206 2.731953 4.687220 4.262572 5.036762 5.835858 6.208939 5.312978 4.002906 3.857190 2.560874 0.000000 4.876239 4.713867 7.132719 8.256190 8.861895 4.885693 5.681677 3.666347 4.817977 3.501654 5.881158 2.744895 6.515915 6.851970 2.152241 7.577167 1.084661 3.388109 2.141921 3.872032 9.165477 3.376412 4.278556 5.503824 4.820127 2.681852 3.802388 6.282838 5.583287 2.404647 3.607671 7.279711 6.068343 7.144942 7.444761 6.685023 7.597205 5.583216 7.086385 0.000000 4.874614 5.144785 5.661708 6.477696 7.743388 4.360513 5.399238 3.189240 5.513890 4.230612 4.259056 2.726876 5.363261 6.824399 2.154731 6.558401 3.388078 1.085382 3.871457 2.139879 7.632580 3.376539 2.604256 6.162655 6.194391 4.578593 4.129881 3.989240 3.830013 3.754031 2.596167 5.645098 4.553170 6.269032 7.547288 7.204816 7.082529 6.035389 6.466469 4.290855 0.000000 2.873027 7.062736 9.202572 10.239186 11.086729 6.976110 7.660648 5.534248 6.715323 5.269883 7.829705 4.695866 8.174057 8.979038 3.417093 9.792501 2.158878 3.869237 1.083125 3.405725 11.269676 2.152339 5.771577 7.158168 6.899120 4.596928 5.084924 7.990911 7.496493 4.711311 5.416390 8.969264 7.484647 8.717899 9.465915 8.951327 9.730450 7.962372 9.358443 2.472339 4.954564 0.000000 2.872283 7.357129 8.113124 8.864687 10.212308 6.617911 7.453190 5.229745 7.231910 5.781088 6.694774 4.684780 7.287240 8.957779 3.418497 9.024965 3.870531 2.157268 3.405179 1.083124 10.059705 2.154082 4.665745 7.677622 7.922125 5.910013 5.335419 6.344327 6.297177 5.523861 4.800290 7.699814 6.317132 8.015012 9.546897 9.346187 9.333150 8.285520 8.896292 4.955129 2.470945 4.297861 0.000000 13.218790 5.731935 3.138412 2.102586 2.154277 5.373099 5.330762 6.787717 6.841156 7.622215 4.492571 7.654521 5.302563 4.632925 8.986428 3.144459 10.140838 9.254494 11.369550 10.576049 1.079487 11.546911 6.790981 7.316146 7.092195 8.412731 8.218059 4.619292 5.125723 7.928473 7.258275 4.397756 6.084164 5.766943 5.169898 5.052953 3.550024 5.199756 4.173517 10.186546 8.544293 12.266365 10.937842 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6610909 0.1032795 0.0983310 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= 624 RedAO= T EigKep= 1.07D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 7.12D-07 NBFU= 623 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= 633 632 632 633 633 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07633483344 -1361.07633483 1 1.355966184786e+03 -7.055898569907e+03 2.404516024807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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 5.0805 244.04 0.0106 0.000 84 86 -0.15554 84 87 0.31790 85 86 0.56633 85 87 0.22541 -1360.88962859 2 Singlet-A 5.5844 222.02 0.2469 0.000 84 86 -0.26040 85 86 -0.26938 85 87 0.58899 3 Singlet-A 5.7952 213.94 0.0005 0.000 85 88 -0.22104 85 89 0.46232 85 90 0.45996 4 Singlet-A 5.9260 209.22 0.0002 0.000 85 88 0.65899 85 90 0.21267 5 Singlet-A 6.0687 204.30 0.0031 0.000 85 88 -0.10633 85 89 -0.37408 85 90 0.36544 85 91 0.45153 6 Singlet-A 6.2312 198.97 0.0082 0.000 82 86 0.12459 83 86 0.67767 7 Singlet-A 6.2927 197.03 0.1402 0.000 81 88 0.56046 82 88 -0.14400 83 88 -0.34443 84 86 0.11087 8 Singlet-A 6.3081 196.55 0.3233 0.000 81 88 0.22225 83 87 -0.23495 84 86 -0.31414 84 87 0.39283 85 86 -0.22101 85 87 -0.19310 9 Singlet-A 6.3341 195.74 0.1339 0.000 81 88 0.33131 82 88 0.19672 83 87 0.15943 83 88 0.51552 84 87 -0.14482 10 Singlet-A 6.3525 195.17 0.0554 0.000 82 87 0.11398 83 86 0.10906 83 87 0.62142 84 87 0.20760 85 86 -0.10832 PT58686.200S Mon Jul 26 23:27:20 2021 GINC-CIBELES2-330 PAULAPLA 26-Jul-2021 0 Electronic spectrum metconazole_cis CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0763348 RMSD=3.657e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 4.9646573053 4.1012564676 1.781957467 0 -1.5242433894 -0.5448987356 -1.8726955303 0 -1.6851467203 -3.2779425586 -0.738033121 0 -2.4328244828 -4.0326189669 0.110753632 0 -2.7918600578 -4.6660245051 -2.0255928049 0 -1.3720326623 -0.7847859904 -0.4598567333 0 -2.6911424319 -0.4126191042 0.3049818389 0 -0.3439328637 0.2543323573 0.060299144 0 -2.6529510716 1.1326099505 0.2244221799 0 -1.1683398943 1.5397686024 0.3390313635 0 -0.8157163607 -2.2069331477 -0.2562969213 0 0.8694405969 0.4753403727 -0.8622559729 0 -2.633619067 -0.8669669952 1.7769222427 0 -3.9782979826 -0.9653515306 -0.3252873244 0 1.9027560993 1.3780728716 -0.2279566077 0 -1.9106551508 -3.6735703859 -2.0036489337 0 2.0459492653 2.7115997012 -0.6228251615 0 2.7265185818 0.9011839449 0.7996838856 0 2.9785822956 3.553324393 -0.0158305091 0 3.6642849731 1.7228113639 1.4199627113 0 -3.077215675 -4.8470940834 -0.7079376282 0 3.7761592407 3.0454133136 1.0020415544 0 0.036652087 -0.1323371606 1.0096017912 0 -3.2798832763 1.5821218509 0.9989339393 0 -3.0527887758 1.4515148915 -0.7417265075 0 -0.9220211973 2.3237461836 -0.3806209028 0 -0.9304540971 1.9364827112 1.3283923233 0 -0.6215018114 -2.4072496645 0.7948438577 0 0.125524034 -2.2895341576 -0.8004165119 0 0.531716879 0.9061152124 -1.8065576018 0 1.3361908903 -0.4866918192 -1.0953968672 0 -2.652326208 -1.9554006475 1.8622924371 0 -1.7456640518 -0.4973064051 2.2956341588 0 -3.507718142 -0.4782265737 2.3075040516 0 -4.8416522522 -0.5676626149 0.217254 0 -4.1019103798 -0.6568306857 -1.3678519066 0 -4.0337128948 -2.0541327035 -0.2732287602 0 -2.3492511751 -0.9394229175 -2.1786158603 0 -1.415942499 -3.2271720341 -2.85182705 0 1.4237504454 3.1053451556 -1.4192684269 0 2.6384705857 -0.1314138111 1.1222428521 0 3.0805222723 4.5840749307 -0.3325647287 0 4.297581372 1.340684303 2.2112102159 0 -3.7665635464 -5.5934009311 -0.3430845751 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF5 #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 metconazole_cis CONF57 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1196 A 1064 A 1064 1535 1196 85 85 1934.4000936203 44 44 44 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 -0.0547310897 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.777760 0.000000 10.248064 2.963592 0.000000 11.120953 4.113853 1.359778 0.000000 12.309599 4.314384 2.193033 2.257008 0.000000 8.309800 1.441120 2.528093 3.464000 4.419440 0.000000 9.009317 2.474152 3.210917 3.634398 4.851101 1.569566 0.000000 6.778205 2.401743 3.861755 4.769063 5.878197 1.551554 2.452363 0.000000 8.322664 2.913060 4.616919 5.171167 6.221417 2.405285 1.547799 2.475858 0.000000 6.801243 3.060105 4.963617 5.718613 6.836602 2.466428 2.476268 1.552316 1.543692 0.000000 8.795479 2.424276 1.461178 2.466352 3.616999 1.540593 2.655526 2.525993 3.841754 3.810057 0.000000 6.075354 2.791344 4.541859 5.672160 6.418108 2.602700 3.850801 1.540204 3.744345 2.593964 3.225141 0.000000 9.078385 3.828074 3.610734 3.582986 5.377453 2.569345 1.541541 3.073560 2.531588 3.163376 3.038792 4.586772 0.000000 10.492257 2.931491 3.282831 3.462189 4.241893 2.615976 1.536073 3.852910 2.541686 3.822671 3.398265 5.085715 2.497424 0.000000 4.564069 4.259966 5.900144 6.941727 7.861427 3.931409 4.959285 2.528536 4.584688 3.127179 4.499240 1.511622 5.444120 6.331501 0.000000 11.047564 3.155162 1.345050 2.207323 1.327392 3.319410 4.070963 4.705626 5.349269 5.763513 2.530446 5.123004 4.763656 3.798222 6.573758 0.000000 4.029018 4.991316 7.057547 8.129086 8.933168 4.892226 5.749922 3.495191 5.028986 3.553873 5.702231 2.538180 6.361076 7.063997 1.398113 7.637525 0.000000 4.026734 5.225107 6.268370 7.171880 8.332377 4.607283 5.596594 3.223783 5.415088 3.973652 4.829380 2.528265 5.728213 7.050112 1.400733 7.091575 2.400898 0.000000 2.734367 6.365439 8.302900 9.319114 10.241818 6.159887 6.926573 4.682761 6.134472 4.623559 6.901818 3.826082 7.365442 8.301348 2.436005 8.948971 1.395259 2.786117 0.000000 2.734778 6.550186 7.634193 8.486092 9.714468 5.931801 6.796669 4.480059 6.456402 4.955419 6.190569 3.817835 6.818942 8.287412 2.436692 8.480685 2.787417 1.392560 2.425380 0.000000 12.285938 4.719880 2.097856 1.322447 1.360305 4.412657 4.565044 5.838285 6.066808 6.747738 3.505540 6.627837 4.713037 4.003286 7.986439 2.101640 9.131698 8.306561 10.378764 9.650878 0.000000 1.770763 7.017743 8.534550 9.457506 10.572215 6.581144 7.366809 5.064797 6.752553 5.211010 7.089138 4.304636 7.549332 8.830608 2.793306 9.301547 2.396925 2.395916 1.389304 1.391564 10.591716 0.000000 6.542559 3.303671 3.989192 4.703025 6.145503 2.137613 2.831238 1.093405 3.074177 2.167397 2.575457 2.136975 2.873814 4.312269 2.700969 5.041033 3.845786 2.889224 4.826030 4.095081 5.905510 4.907348 0.000000 8.656305 3.981550 5.401895 5.747320 6.958826 3.371975 2.192527 3.356168 1.093148 2.212664 4.690913 4.680372 2.649709 2.954821 5.329789 6.205851 5.680697 6.048160 6.639562 6.958343 6.655021 7.206176 3.733482 0.000000 8.813033 2.757029 4.923233 5.584515 6.256252 2.811660 2.168267 3.068288 1.093167 2.174161 4.315597 4.043677 3.448863 2.621304 4.982648 5.400316 5.253483 6.006597 6.428216 7.061557 6.298747 7.226048 3.888494 1.760264 0.000000 6.518380 3.289085 5.664717 6.551897 7.420184 3.141936 3.329795 2.193415 2.186550 1.092334 4.533631 2.618761 4.214880 4.490218 2.982779 6.291218 3.002989 4.090067 4.106049 4.963610 7.494862 4.950299 2.980624 2.830670 2.330527 0.000000 6.296372 4.093507 5.659497 6.274547 7.635912 3.286051 3.108966 2.186709 2.198171 1.092157 4.437601 3.189592 3.310782 4.521576 3.280415 6.598181 3.642394 3.837294 4.438657 4.600616 7.400820 4.846487 2.305849 2.398735 3.004146 1.752361 0.000000 8.633668 3.376249 2.058922 2.527982 4.215137 2.184023 2.915807 2.774999 4.121016 4.010704 1.087540 3.643928 2.717640 3.821236 4.663332 3.331223 5.943711 4.706909 7.010438 5.984659 3.773821 7.008130 2.377922 4.798305 4.812719 4.884092 4.387270 0.000000 8.421880 2.629690 2.063824 3.227030 3.957258 2.150099 3.560664 2.726257 4.525626 4.199522 1.090331 2.863873 4.034754 4.338267 4.115532 2.740319 5.360122 4.416580 6.549390 5.792394 4.099659 6.711010 2.817368 5.461152 4.909233 4.749309 4.848313 1.765435 0.000000 6.537379 2.517298 4.854129 6.070888 6.491755 2.880454 4.072405 2.162577 3.783951 2.809851 3.729605 1.091481 5.099461 5.102625 2.143472 5.193991 2.637024 3.407297 4.025117 4.570603 6.879737 4.794917 3.042076 4.780802 3.778890 2.481195 3.609365 4.367561 3.374831 0.000000 6.518758 2.964737 4.128834 5.313556 5.947511 2.797722 4.264500 2.169693 4.503034 3.526585 2.879935 1.094402 4.914694 5.391287 2.133259 4.639302 3.310007 2.729568 4.492732 4.077862 6.216220 4.777914 2.499077 5.474884 4.810912 3.675458 4.109040 3.330783 2.191568 1.758647 0.000000 9.731803 4.148761 3.073475 2.725969 4.741582 2.898597 2.192464 3.668621 3.495487 4.091301 2.815107 5.072919 1.091937 2.742973 6.019133 4.295077 7.073224 6.182328 8.098181 7.322873 3.892108 8.189847 3.358757 3.695035 4.306781 5.131833 4.289131 2.338346 3.862398 5.637984 5.178156 0.000000 8.151016 4.174478 4.115670 4.212402 6.094730 2.795528 2.205402 2.743453 2.787421 2.882928 3.209358 4.213916 1.092783 3.474615 4.816277 5.347870 5.761147 4.918746 6.638447 5.912975 5.451158 6.686911 2.227944 2.891242 3.838234 3.974804 2.742891 2.676564 4.037196 4.897350 4.582252 1.770836 0.000000 9.645155 4.627384 4.520561 4.314489 6.068429 3.509048 2.163607 3.949191 2.768511 3.663315 4.099802 5.487822 1.093931 2.718516 6.256807 5.598828 7.043085 6.560640 7.982693 7.554464 5.325901 8.196044 3.790350 2.451387 3.637124 4.665072 3.664938 3.786755 5.112774 5.929498 5.919735 1.764073 1.762197 0.000000 10.973186 3.920919 4.268690 4.221341 5.101821 3.541734 2.157876 4.574909 2.771532 4.236664 4.372599 5.905064 2.719845 1.094481 7.033573 4.813504 7.674526 7.731361 8.842677 8.890655 4.720461 9.377467 4.961368 2.769787 2.862997 4.907261 4.775232 4.639759 5.354749 5.927979 6.316277 3.070035 3.729579 2.481234 0.000000 10.712765 2.629023 3.620448 4.045747 4.268781 2.879767 2.201881 4.122163 2.799450 4.042813 3.799664 5.123648 3.477016 1.094261 6.441755 3.782401 7.049650 7.331648 8.347859 8.587689 4.363920 9.021474 4.801570 3.360106 2.436762 4.468798 4.904400 4.455835 4.567155 4.909762 5.447580 3.771129 4.358724 3.727359 1.751494 0.000000 11.094290 3.336693 2.688776 2.573848 3.381561 2.954761 2.198042 4.365172 3.508488 4.636955 3.221667 5.548522 2.751862 1.091433 6.857386 3.181872 7.732834 7.455586 8.982322 8.740216 2.984040 9.414127 4.680473 3.925430 3.670323 5.372149 5.302869 3.592862 4.199118 5.653080 5.654087 2.545276 3.775968 3.069256 1.761514 1.776317 0.000000 9.725628 0.964300 2.825772 3.849163 3.755912 1.983180 2.561771 3.234052 3.187498 3.725519 2.766518 3.754242 3.966409 2.467649 5.220673 2.774625 5.921844 6.166161 7.297138 7.496658 4.238245 7.969702 4.063084 4.161861 2.876839 3.989742 4.752149 3.739130 3.137953 3.441572 3.867921 4.177679 4.536375 4.656181 3.477134 1.951669 2.776777 0.000000 10.765216 2.857450 2.131472 3.234143 2.155483 3.418874 4.417384 4.663749 5.477335 5.741655 2.852707 4.784346 5.336537 4.250282 6.253538 1.078619 7.226490 6.894696 8.563285 8.280050 3.159151 9.008638 5.157390 6.436765 5.387198 6.096188 6.661326 3.821206 2.731953 4.687220 4.262572 5.036762 5.835858 6.208939 5.312978 4.002906 3.857190 2.560874 0.000000 4.876239 4.713867 7.132719 8.256190 8.861895 4.885693 5.681677 3.666347 4.817977 3.501654 5.881158 2.744895 6.515915 6.851970 2.152241 7.577167 1.084661 3.388109 2.141921 3.872032 9.165477 3.376412 4.278556 5.503824 4.820127 2.681852 3.802388 6.282838 5.583287 2.404647 3.607671 7.279711 6.068343 7.144942 7.444761 6.685023 7.597205 5.583216 7.086385 0.000000 4.874614 5.144785 5.661708 6.477696 7.743388 4.360513 5.399238 3.189240 5.513890 4.230612 4.259056 2.726876 5.363261 6.824399 2.154731 6.558401 3.388078 1.085382 3.871457 2.139879 7.632580 3.376539 2.604256 6.162655 6.194391 4.578593 4.129881 3.989240 3.830013 3.754031 2.596167 5.645098 4.553170 6.269032 7.547288 7.204816 7.082529 6.035389 6.466469 4.290855 0.000000 2.873027 7.062736 9.202572 10.239186 11.086729 6.976110 7.660648 5.534248 6.715323 5.269883 7.829705 4.695866 8.174057 8.979038 3.417093 9.792501 2.158878 3.869237 1.083125 3.405725 11.269676 2.152339 5.771577 7.158168 6.899120 4.596928 5.084924 7.990911 7.496493 4.711311 5.416390 8.969264 7.484647 8.717899 9.465915 8.951327 9.730450 7.962372 9.358443 2.472339 4.954564 0.000000 2.872283 7.357129 8.113124 8.864687 10.212308 6.617911 7.453190 5.229745 7.231910 5.781088 6.694774 4.684780 7.287240 8.957779 3.418497 9.024965 3.870531 2.157268 3.405179 1.083124 10.059705 2.154082 4.665745 7.677622 7.922125 5.910013 5.335419 6.344327 6.297177 5.523861 4.800290 7.699814 6.317132 8.015012 9.546897 9.346187 9.333150 8.285520 8.896292 4.955129 2.470945 4.297861 0.000000 13.218790 5.731935 3.138412 2.102586 2.154277 5.373099 5.330762 6.787717 6.841156 7.622215 4.492571 7.654521 5.302563 4.632925 8.986428 3.144459 10.140838 9.254494 11.369550 10.576049 1.079487 11.546911 6.790981 7.316146 7.092195 8.412731 8.218059 4.619292 5.125723 7.928473 7.258275 4.397756 6.084164 5.766943 5.169898 5.052953 3.550024 5.199756 4.173517 10.186546 8.544293 12.266365 10.937842 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6610909 0.1032795 0.0983310 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= 1064 RedAO= T EigKep= 1.04D-06 NBF= 1064 NBsUse= 1061 1.00D-06 EigRej= 8.80D-07 NBFU= 1061 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= 1165 1165 1165 1165 1165 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.08223105639 -1361.13850249695 -0.056271440561 -1361.13844805236 0.000054444590 -1361.13878062444 -0.000332572083 -1361.13881091774 -0.000030293302 -1361.13881474045 -0.000003822705 -1361.13881508303 -0.000000342576 -1361.13881511017 -0.000000027147 -1361.13881511495 -0.000000004780 -1361.13881511527 -0.000000000319 -1361.13881511535 -0.000000000080 -1361.13881511517 0.000000000181 -1361.13881511504 0.000000000130 -1361.13881512 13 1.355690854667e+03 -7.055978520574e+03 2.404808825312e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828264135 LenY= 2826832523 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. PT47547.300S Tue Jul 27 00:16:56 2021 GINC-CIBELES2-330 PAULAPLA 27-Jul-2021 0 Single Point metconazole_cis CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1388151 RMSD=1.201e-09 Dipole=-0.3521952,0.3083346,0.1052652 Quadrupole=-0.1703808,-7.0842599,7.2546407,-17.0358395,-5.2154705,-9.7335453 PG=C01 [X(C17H22Cl1N3O1)] 0 4.9646573053 4.1012564676 1.781957467 0 -1.5242433894 -0.5448987356 -1.8726955303 0 -1.6851467203 -3.2779425586 -0.738033121 0 -2.4328244828 -4.0326189669 0.110753632 0 -2.7918600578 -4.6660245051 -2.0255928049 0 -1.3720326623 -0.7847859904 -0.4598567333 0 -2.6911424319 -0.4126191042 0.3049818389 0 -0.3439328637 0.2543323573 0.060299144 0 -2.6529510716 1.1326099505 0.2244221799 0 -1.1683398943 1.5397686024 0.3390313635 0 -0.8157163607 -2.2069331477 -0.2562969213 0 0.8694405969 0.4753403727 -0.8622559729 0 -2.633619067 -0.8669669952 1.7769222427 0 -3.9782979826 -0.9653515306 -0.3252873244 0 1.9027560993 1.3780728716 -0.2279566077 0 -1.9106551508 -3.6735703859 -2.0036489337 0 2.0459492653 2.7115997012 -0.6228251615 0 2.7265185818 0.9011839449 0.7996838856 0 2.9785822956 3.553324393 -0.0158305091 0 3.6642849731 1.7228113639 1.4199627113 0 -3.077215675 -4.8470940834 -0.7079376282 0 3.7761592407 3.0454133136 1.0020415544 0 0.036652087 -0.1323371606 1.0096017912 0 -3.2798832763 1.5821218509 0.9989339393 0 -3.0527887758 1.4515148915 -0.7417265075 0 -0.9220211973 2.3237461836 -0.3806209028 0 -0.9304540971 1.9364827112 1.3283923233 0 -0.6215018114 -2.4072496645 0.7948438577 0 0.125524034 -2.2895341576 -0.8004165119 0 0.531716879 0.9061152124 -1.8065576018 0 1.3361908903 -0.4866918192 -1.0953968672 0 -2.652326208 -1.9554006475 1.8622924371 0 -1.7456640518 -0.4973064051 2.2956341588 0 -3.507718142 -0.4782265737 2.3075040516 0 -4.8416522522 -0.5676626149 0.217254 0 -4.1019103798 -0.6568306857 -1.3678519066 0 -4.0337128948 -2.0541327035 -0.2732287602 0 -2.3492511751 -0.9394229175 -2.1786158603 0 -1.415942499 -3.2271720341 -2.85182705 0 1.4237504454 3.1053451556 -1.4192684269 0 2.6384705857 -0.1314138111 1.1222428521 0 3.0805222723 4.5840749307 -0.3325647287 0 4.297581372 1.340684303 2.2112102159 0 -3.7665635464 -5.5934009311 -0.3430845751