Gaussian 16 GINC-BELVIS6 PAULAPLA Optimization oxpoconazole CONF84 octanol EM64L-G16RevC.01 5-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2932827/Gau-14682.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932827/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF84/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF84 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7346 1.4064 1.406 1.2125 1.4974 1.4841 1.3362 1.4311 1.3737 1.3596 1.3015 1.3683 1.5268 1.5269 1.5274 1.5208 1.5271 1.0977 1.0903 1.521 1.0946 1.0908 1.0903 1.0871 1.0908 1.0878 1.0911 1.0919 1.0907 1.0915 1.0877 1.53 1.0923 1.0935 1.5017 1.0933 1.0937 1.3919 1.393 1.3602 1.077 1.0785 1.3874 1.0838 1.3866 1.0838 1.0788 1.3851 1.0818 1.3862 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.8514 110.4379 128.8815 119.9465 124.5689 127.4448 106.967 105.7538 101.5149 107.0891 109.51 114.9705 112.315 110.8078 99.2202 113.0081 111.9902 110.4999 109.9139 111.5614 104.1899 111.7904 108.9652 111.5445 112.433 107.9223 115.7521 105.8927 109.9936 109.3058 110.2129 105.0602 112.4543 112.2968 108.9988 107.8187 108.1699 106.8757 112.7075 111.3798 109.0337 108.4987 107.4391 107.5816 111.5769 109.2872 112.3682 107.5708 108.3463 107.4981 111.6303 110.2249 111.1437 109.1184 108.5198 106.0216 125.6878 118.0087 116.3033 111.2821 109.4719 109.5283 110.1054 109.8228 106.5126 120.9715 120.8593 118.0932 105.2619 122.579 132.1541 111.536 122.2362 126.1838 121.4493 119.8373 118.7132 121.3847 119.812 118.8033 110.4313 121.9342 127.6336 119.0613 120.2025 120.7361 119.1131 120.2192 120.6677 119.5696 119.5331 120.8973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -34.2591 -155.1465 84.641 43.4324 -77.1657 163.6375 12.3809 127.5752 -104.4935 -157.6289 -42.4347 85.4966 11.5744 128.5996 -104.3823 -177.3917 -60.3665 66.6516 164.8309 -15.3495 -4.3561 175.4636 -59.6615 120.5044 107.2562 -72.5779 171.3946 -9.3262 2.224 -178.4968 -170.4747 7.2526 -1.7118 176.0155 0.4354 -177.1828 1.0402 -179.2825 61.82 -59.4452 -172.467 -50.1143 -171.3795 75.5987 -178.7996 59.9352 -53.0865 -70.5121 167.6621 49.4317 41.472 -80.3538 161.4158 171.573 49.7473 -68.4831 -31.7891 88.9736 -149.6324 -150.6994 -29.9367 91.4573 85.7452 -153.4921 -32.0981 75.3033 -46.9175 -165.4857 -174.5386 63.2406 -55.3276 -51.941 -174.1618 67.27 56.5989 175.4363 -65.3229 -52.675 66.1625 -174.5968 -175.6078 -56.7703 62.4705 178.8407 -59.7211 57.5274 -61.7442 59.6939 176.9425 53.2396 174.6777 -68.0737 -177.2437 60.8178 -55.6228 60.6791 -61.2594 -177.7 -54.4199 -176.3584 67.201 94.7032 -82.0647 -143.7266 39.5055 -26.7461 156.4859 -176.612 3.529 0.243 -179.6159 176.6009 -3.4362 -0.2578 179.7051 -2.0455 178.3003 178.7738 -0.8803 0.0263 -179.9921 179.8867 -0.1316 0.0032 179.9894 -179.9601 0.0261 179.7991 -0.2917 -0.1825 179.7267 -179.8134 0.2774 0.2004 -179.7088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 727 A 702 A 1109 727 2419.6271834731 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.14D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 7.49D-07 NBFU= 701 Berny optimization. local minimum Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00243 0.00390 0.00430 0.00479 0.00495 0.00623 0.00781 0.00994 0.01356 0.01575 0.01633 0.01834 0.02195 0.02227 0.02230 0.02256 0.02266 0.02271 0.02277 0.02284 0.02310 0.02464 0.02564 0.02888 0.03605 0.03856 0.04140 0.04231 0.04512 0.04729 0.04862 0.04917 0.05092 0.05354 0.05416 0.05488 0.05516 0.05548 0.05584 0.05735 0.05811 0.05849 0.05862 0.06830 0.07821 0.08275 0.08425 0.08826 0.09255 0.09292 0.10388 0.11121 0.12187 0.12637 0.12810 0.13039 0.15259 0.15764 0.15953 0.15973 0.15994 0.15998 0.16000 0.16000 0.16002 0.16004 0.16007 0.16013 0.16022 0.16035 0.16077 0.16156 0.17751 0.18820 0.19569 0.21154 0.21988 0.22003 0.22141 0.23227 0.23364 0.23539 0.24592 0.24949 0.25102 0.25259 0.25829 0.26430 0.28006 0.28585 0.29569 0.29833 0.30104 0.30269 0.30567 0.30985 0.31263 0.32756 0.33364 0.33929 0.34309 0.34391 0.34434 0.34550 0.34616 0.34633 0.34676 0.34698 0.34749 0.34759 0.34784 0.34815 0.34943 0.35079 0.35264 0.35543 0.35550 0.35745 0.35784 0.35826 0.36186 0.36334 0.36606 0.39594 0.41209 0.41742 0.43154 0.43225 0.45174 0.46793 0.47379 0.47466 0.47915 0.48780 0.50909 0.53536 0.57838 0.64468 0.69928 0.98157 -3.15052378e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.90658 2.01340 1.83985 1.90524 1.91423 1.92768 1.85520 1.94394 1.94639 1.88763 1.89783 1.89987 1.88682 1.94759 1.93580 1.89994 1.90087 1.88903 1.88913 1.93145 1.90206 1.94395 1.89235 1.90150 1.89140 1.95015 1.91833 1.92933 1.90990 1.89665 1.85698 2.19098 2.05717 2.03503 1.95061 1.90844 1.90355 1.91782 1.91340 1.86812 2.10656 2.11237 2.06314 1.84093 2.12282 2.31923 1.94424 2.12948 2.20910 2.11893 2.08816 2.07609 2.11841 2.08806 2.07671 1.92621 2.12434 2.23263 2.07297 2.10631 2.10391 2.07343 2.10621 2.10354 2.08179 2.08191 2.11948 -0.58790 -2.69235 1.47806 0.75463 -1.34554 2.84762 0.20738 2.21412 -1.82464 -2.73955 -0.73281 1.51162 0.20960 2.26473 -1.81362 -3.10648 -1.05135 1.15349 2.88104 -0.26366 -0.04973 3.08876 -1.04050 2.10395 1.85873 -1.28000 2.97955 -0.18156 0.03779 -3.12332 -2.96493 0.14944 -0.03244 3.08192 0.01280 -3.10004 0.01222 -3.12893 1.09124 -1.02316 -3.00979 -0.85787 -2.97227 1.32429 -3.10524 1.06354 -0.92308 -1.15826 3.00118 0.92874 0.78887 -1.33487 2.87588 3.06169 0.93795 -1.13449 -0.55808 1.53367 -2.59927 -2.62706 -0.53532 1.61494 1.47740 -2.71404 -0.56379 1.28503 -0.83773 -2.91442 -3.06853 1.09190 -0.98479 -0.90960 -3.03236 1.17414 1.03246 3.11180 -1.08558 -0.87358 1.20576 -2.99162 -3.04379 -0.96445 1.12136 3.10402 -1.05531 0.98940 -1.10554 1.01831 3.06302 0.93354 3.05739 -1.18109 -3.09355 1.06228 -0.97511 1.06093 -1.06642 -3.10381 -0.96008 -3.08743 1.15837 1.53494 -1.55508 -2.62630 0.56686 -0.57779 2.61537 -3.09203 0.05249 -0.00058 -3.13924 3.09207 -0.05118 0.00079 3.14072 -0.03138 3.10973 3.13289 -0.00918 0.00169 -3.13778 3.14038 0.00091 -0.00212 3.13796 3.14112 -0.00198 3.14135 -0.00308 -0.00236 3.13640 -3.14114 0.00329 0.00196 -3.13680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000396 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.401346e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7707 1.4285 1.427 1.2246 1.517 1.5051 1.3422 1.4479 1.3861 1.371 1.3138 1.3837 1.5306 1.5295 1.5343 1.528 1.5345 1.0957 1.0893 1.5279 1.0949 1.0911 1.0909 1.0881 1.0924 1.0896 1.0929 1.094 1.0917 1.0934 1.0893 1.5387 1.0933 1.0937 1.5093 1.0948 1.0949 1.3996 1.3992 1.366 1.077 1.0778 1.3937 1.0853 1.3941 1.0853 1.0792 1.3906 1.0831 1.3905 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.8142 110.2885 128.9112 119.8859 124.1778 127.7059 106.9652 105.7501 101.422 107.0339 109.2962 114.755 111.9717 111.6349 99.5293 112.2927 110.9957 111.2274 110.0707 112.0747 104.3474 110.9097 108.1239 111.6279 112.4687 109.239 115.3597 105.4155 109.1625 109.6767 110.4481 106.2946 111.3798 111.5206 108.1529 108.7377 108.8544 108.1065 111.589 110.9134 108.8584 108.9118 108.2334 108.2392 110.6639 108.9807 111.38 108.4235 108.9478 108.3692 111.7354 109.9129 110.5427 109.4292 108.6697 106.3971 125.5336 117.8676 116.5986 111.7615 109.3456 109.0654 109.8833 109.6297 107.0352 120.6971 121.0301 118.2091 105.4777 121.6285 132.8815 111.397 122.0101 126.5721 121.4059 119.6429 118.951 121.3762 119.6368 118.9869 110.3634 121.7158 127.9208 118.7726 120.6824 120.5449 118.7993 120.6768 120.5239 119.278 119.2852 121.4366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -33.6848 -154.262 84.6852 43.2351 -77.0953 163.1554 11.8851 126.8624 -104.541 -156.9662 -41.9889 86.6077 12.005 129.7552 -103.9173 -177.9881 -60.238 66.0895 165.075 -15.1001 -2.8509 176.974 -59.6129 120.5482 106.4911 -73.3478 170.712 -10.4101 2.1701 -178.9521 -169.8739 8.5692 -1.8629 176.5802 0.7352 -177.6209 0.7016 -179.2748 62.5245 -58.6213 -172.446 -49.1512 -170.297 75.8784 -177.9161 60.9381 -52.8865 -66.3627 171.9554 53.2137 45.1995 -76.4824 164.7759 175.4234 53.7415 -65.0002 -31.9722 87.8757 -148.9244 -150.5172 -30.6693 92.5306 84.6519 -155.5002 -32.3003 73.6272 -47.998 -166.9834 -175.8123 62.5625 -56.4229 -52.115 -173.7402 67.2744 59.1578 178.2955 -62.1966 -50.051 69.0867 -171.4054 -174.3941 -55.2564 64.2515 177.8507 -60.4615 56.6922 -63.34 58.3477 175.5015 53.4899 175.1776 -67.6686 -177.2448 60.8666 -55.8673 60.7889 -61.0996 -177.8336 -55.0059 -176.8945 66.3716 87.9433 -89.1021 -150.478 32.4766 -33.1072 149.8474 -177.1599 3.008 -0.0329 -179.865 177.1621 -2.9327 0.0451 179.9503 -1.8017 178.1728 179.5023 -0.5232 0.0972 -179.7813 179.9304 0.0519 -0.1214 179.7923 179.9729 -0.1135 179.9858 -0.1765 -0.1355 179.7022 -179.9739 0.1884 0.1123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0634598638 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.070878 0.000000 8.751466 4.434352 0.000000 8.976915 2.249647 2.268463 0.000000 9.065134 4.219843 2.268898 2.351149 0.000000 10.470883 5.840253 4.278729 4.319448 2.200375 0.000000 9.118403 1.406407 3.666812 1.497381 2.930848 4.435169 0.000000 9.180403 2.315740 2.801940 1.484126 3.733522 5.745549 2.448837 0.000000 9.689828 1.406021 4.220600 2.293889 4.607377 6.385509 2.273158 1.527376 0.000000 8.180354 2.360347 4.219246 2.550226 3.019664 4.259581 1.526833 3.643348 3.562563 0.000000 10.556084 2.396650 4.512652 2.511968 3.392081 4.238671 1.526939 3.413045 3.002164 2.513789 0.000000 10.393701 3.613342 3.030113 2.505966 4.333197 6.180900 3.625794 1.520802 2.504528 4.956989 4.144140 0.000000 8.006222 3.058033 3.056394 2.496358 4.407335 6.578703 3.407481 1.527061 2.500732 4.154311 4.681917 2.520254 0.000000 6.679213 2.951217 4.211985 3.047257 3.543775 5.076949 2.581251 3.853262 4.012735 1.521047 3.908673 5.295895 3.770596 0.000000 8.819255 3.532719 1.212541 1.336175 1.431053 3.577704 2.557209 2.442916 3.583440 3.123611 3.368824 3.038971 3.075770 3.414306 0.000000 6.021266 4.346750 5.359793 4.479033 4.395037 5.478703 3.921555 5.373496 5.506121 2.523911 5.033235 6.794914 5.189910 1.529989 4.620711 0.000000 4.521120 5.321012 5.865720 5.368847 5.339606 6.575876 5.082136 6.041791 6.320424 3.854417 6.351764 7.453801 5.479463 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2.138657 4.193177 3.430383 2.789068 1.092359 5.028710 5.360636 4.221655 4.395548 5.216622 6.598783 5.341270 4.245795 7.465705 7.259164 5.669377 8.753965 8.576993 9.230562 3.209458 4.269199 2.519626 3.074243 1.775830 1.765205 0.000000 10.265808 4.468035 2.501554 2.901597 4.286674 6.185980 4.285716 2.178744 3.483438 5.449153 4.885974 1.089556 2.749020 5.601150 2.950947 7.030142 7.556127 5.354689 4.964477 7.608868 8.298358 6.382781 8.379361 9.016446 9.038549 3.669665 3.992811 6.306457 5.779300 4.419445 5.280618 5.827844 0.000000 11.260200 3.826698 3.407801 2.697046 4.315466 5.918220 3.647029 2.172852 2.803735 5.080159 3.748090 1.092902 3.489228 5.680778 3.224799 7.161627 7.986697 5.624951 4.609205 8.283193 8.727238 6.438153 9.243413 9.647567 9.868732 2.476853 3.540405 5.745882 5.410139 3.002245 4.235164 4.619154 1.775799 0.000000 10.832715 4.066800 4.004754 3.440241 5.440114 7.335793 4.406185 2.147594 2.723790 5.754839 4.913237 1.094009 2.828381 5.990048 4.093232 7.515357 8.089122 6.596243 6.043650 8.397949 8.605296 7.624932 9.164582 9.357126 9.604701 2.727240 2.906108 6.383626 6.327395 4.285559 5.605547 5.631321 1.769154 1.771928 0.000000 7.255397 2.772641 3.623965 2.755546 4.552553 6.697313 3.258794 2.174608 2.685952 3.654088 4.696477 3.485284 1.091677 2.984854 3.416407 4.332388 4.552493 5.097028 5.711392 5.002840 4.881873 6.372739 5.692480 5.585590 5.941953 3.756316 2.665503 4.297768 4.484365 4.918941 5.361592 5.204337 3.783460 4.323124 3.780631 0.000000 8.461092 3.664174 3.936795 3.442378 5.458990 7.644118 4.281542 2.154473 2.814720 5.109277 5.454215 2.734692 1.093381 4.692826 4.075649 6.087101 6.272779 6.218274 6.509096 6.583413 6.547365 7.488065 7.128535 7.095145 7.357128 3.649138 2.522399 5.749581 5.886796 5.318037 6.193670 6.044984 2.987671 3.766574 2.582910 1.772484 0.000000 7.703646 3.936943 2.456673 2.789115 4.186610 6.399238 3.969383 2.181790 3.469775 4.542023 5.242085 2.839969 1.089312 3.987442 2.856304 5.274735 5.411196 4.755082 5.384924 5.429081 5.992885 6.074415 6.020631 6.538721 6.536748 4.316090 3.674371 5.428778 5.074437 5.276035 5.709538 6.020792 2.614931 3.803381 3.278425 1.775000 1.769962 0.000000 6.609502 2.667295 4.689469 3.343132 4.393891 6.084163 2.846072 3.739593 3.682221 2.160475 4.261024 5.258176 3.416348 1.093312 3.973143 2.163851 2.771046 4.575383 5.421522 3.759065 3.150531 5.618820 4.771559 4.303740 4.976616 4.633197 3.903972 2.480997 3.066177 4.978645 4.763096 4.433465 5.666462 5.753474 5.773795 2.467406 4.202882 3.871781 0.000000 6.519764 3.342467 3.323534 2.703050 3.019024 4.833071 2.827891 3.497331 4.085486 2.168726 4.232967 4.826635 3.210022 1.093699 2.729038 2.154371 2.714284 2.999703 4.240502 3.079417 3.698284 4.194945 4.220492 4.695790 4.891269 4.967551 4.589920 3.068713 2.560410 4.915928 4.426472 4.765281 4.938579 5.307900 5.577828 2.623446 4.235788 3.191958 1.751175 0.000000 6.543262 4.516391 6.249199 5.075269 5.124050 6.032385 4.229510 5.933199 5.815281 2.782267 5.199220 7.395873 5.807949 2.163891 5.393941 1.094811 2.144913 4.803128 5.871201 3.377117 2.681426 5.388969 4.551091 4.056535 4.800197 6.574907 6.180586 2.602313 3.063454 6.200031 5.321677 5.118227 7.752405 7.694312 8.055289 4.917999 6.672339 6.081716 2.496257 3.057371 0.000000 6.535669 4.920253 5.292109 4.651751 3.963901 4.700287 4.175438 5.772198 6.060410 2.738508 5.116421 7.080761 5.700815 2.160390 4.531364 1.094942 2.141801 3.299187 4.740661 2.673833 3.375089 3.825974 4.048162 4.546678 4.793286 6.786111 6.627872 3.113631 2.483251 6.095176 4.952112 5.345708 7.228043 7.339916 7.906461 5.016774 6.709072 5.690742 3.061779 2.516303 1.760649 0.000000 7.292920 5.316296 3.049701 3.736662 2.155655 3.318381 4.250243 4.905469 5.880697 3.650532 5.157824 5.741070 4.883072 3.289055 2.784986 3.527124 3.978230 1.077002 3.239143 3.531825 5.320021 2.242353 4.628326 6.116391 5.808840 6.519609 6.620374 4.638723 3.169431 5.787299 4.813014 5.917172 5.477032 6.009115 6.719500 4.736368 5.946318 4.389398 4.238591 2.544273 4.523650 2.984440 0.000000 11.174789 4.814380 3.652285 3.230100 2.146549 2.138947 3.498148 4.481156 5.036926 4.054445 2.982287 4.625571 5.635990 5.111094 2.841433 6.012531 7.183401 3.243283 1.077756 7.347148 8.346045 3.203546 8.596508 9.473008 9.565256 4.904915 6.118397 4.748363 3.479046 3.084194 2.208856 3.919883 4.730354 4.053727 5.658305 5.944722 6.529656 5.617077 5.866538 4.876645 6.522857 5.586385 4.217468 0.000000 4.875720 6.264871 5.113217 5.445777 4.603779 5.640592 5.616007 6.315604 7.054107 4.539461 6.808367 7.464449 5.761888 3.416321 4.911278 2.730659 2.153939 3.591038 5.697708 1.085314 3.388905 4.406728 2.141219 3.872217 3.376841 7.929205 7.498631 5.223183 4.382624 7.602127 6.670447 7.290433 7.285198 7.963148 8.259105 5.186561 6.700641 5.344367 4.086274 2.974263 3.702280 2.476627 2.645024 6.660924 0.000000 4.876396 5.502541 7.304883 6.325927 6.866075 8.179392 5.740043 6.696750 6.561621 4.625798 6.985833 8.202923 6.041914 3.440947 6.728853 2.736961 2.153464 6.538962 7.873954 3.388922 1.085297 7.394657 3.872876 2.141904 3.377449 7.513294 6.531137 4.511736 5.219239 7.833925 7.355142 6.907245 8.523779 8.768810 8.630925 4.975120 6.635955 6.328924 3.029679 4.041790 2.485374 3.703401 5.939481 8.507191 4.291532 0.000000 9.284543 6.981060 5.083070 5.515565 3.246269 2.156262 5.643806 6.944029 7.707072 4.930447 5.899193 7.602200 7.329216 5.187711 4.604551 5.014531 5.780244 2.200582 3.176276 5.424208 7.168212 1.079180 6.561148 8.076618 7.795673 8.075661 8.619646 5.633479 3.943653 6.596314 5.093787 6.531878 7.400902 7.513789 8.673191 7.216268 8.411658 6.945554 6.275251 4.872254 5.679273 4.024085 2.762831 4.191697 4.440511 7.678712 0.000000 2.872919 8.059856 6.713842 7.349873 6.805781 7.977592 7.683065 7.877703 8.683787 6.719970 9.021002 8.964009 6.917143 5.355826 6.831216 4.685242 3.417546 5.841135 7.994812 2.157803 3.870686 6.699306 1.083080 3.405888 2.153566 9.672542 8.896629 7.346512 6.750055 9.739427 9.005068 9.496328 8.660581 9.660072 9.597929 6.322141 7.625689 6.373483 5.654833 4.862529 5.492830 4.747557 4.793440 8.933623 2.471832 4.955938 6.636378 0.000000 2.872587 7.482858 8.505926 8.025868 8.504123 9.939514 7.775312 8.188130 8.289318 6.779422 9.156857 9.589886 7.153655 5.372265 8.238375 4.689143 3.417142 8.002267 9.670192 3.870041 2.158080 8.955710 3.405792 1.083107 2.153249 9.335360 8.097915 6.858858 7.322419 9.922776 9.525018 9.205893 9.728355 10.336553 9.921536 6.150761 7.570120 7.221399 4.945183 5.581556 4.757184 5.489430 7.163025 10.386306 4.955304 2.472686 9.129698 4.298260 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3113884 0.1083480 0.0973800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.5658755618 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0633695995 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2394.5026516882 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625870503 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2398.5954643273 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0628198290 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2409.2021961833 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0637772117 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2404.0033019258 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0632163299 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2404.8843878210 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0632997685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2405.7453125807 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0633433062 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2406.0142144119 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0633606713 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2406.7696999568 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634147760 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.1752766021 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634473675 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.1021242845 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634498330 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.5036903328 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634904595 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.1540265417 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634580970 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.4763802420 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634817192 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.2315316917 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634654084 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.2903243288 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634698459 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.2687634236 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634677676 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.21D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.43D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04853568587 -1513.31461430064 -0.266078614764 -1513.69322540461 -0.378611103969 -1513.29970698766 0.393518416952 -1513.74308912267 -0.443382135013 -1513.77864614918 -0.035557026513 -1513.77906467945 -0.000418530269 -1513.77907635459 -0.000011675135 -1513.77907959972 -0.000003245132 -1513.77907973338 -0.000000133660 -1513.77907974931 -0.000000015935 -1513.77907975051 -0.000000001194 -1513.77907975069 -0.000000000183 -1513.77907975077 -0.000000000084 -1513.77907975070 0.000000000078 -1513.77907975076 -0.000000000061 -1513.77907975 16 1.508736720157e+03 -8.383575217960e+03 2.941498660274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -9.91342173e-01 -1.85625377e+00 1.46019798e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010331966 0.004988754 -0.010346417 -0.003065674 0.013940018 0.006023348 -0.000565801 -0.004700204 -0.018935978 -0.000516816 -0.003734867 -0.001506960 0.000422074 0.002391124 -0.000454553 0.000817310 -0.010345418 0.011526802 -0.003962001 -0.007032196 0.010366986 0.004463595 0.003536863 -0.004931030 0.011274129 0.005245894 -0.006834258 -0.002566965 -0.000782525 0.003998401 0.004756275 -0.003099610 0.004535643 0.004167341 -0.003129926 -0.002522629 -0.004382566 0.002929092 -0.003890711 0.001133189 0.000782043 -0.003098086 0.000527559 0.003932825 0.007973045 -0.001281211 -0.001201632 0.003165083 0.000725903 -0.000687666 0.002472613 -0.010455135 0.001993524 -0.003987369 0.016987523 0.000896752 0.000646494 0.000248573 -0.005077682 0.000237181 0.002309041 0.003483014 0.002291634 -0.013008107 -0.003954884 0.000984903 -0.002214601 -0.004006000 -0.002180693 -0.000010978 0.005138304 -0.000004447 0.005211227 -0.002441573 0.005180033 -0.001096489 -0.000857111 0.001141674 -0.001293846 0.000048530 0.000386906 0.001328094 0.001193227 -0.000232814 0.000865014 -0.001001855 -0.001237613 0.000344048 0.000712979 -0.001791385 -0.001545858 -0.000889416 -0.000815857 -0.000810321 0.002320289 -0.000122623 -0.002075828 -0.000962497 -0.000401010 0.000089108 -0.000712874 0.001523082 0.000524150 0.001699595 -0.000478671 -0.000283361 -0.000024616 0.001903191 0.001696309 0.000559776 -0.000413058 -0.000312435 -0.002358217 0.000345850 0.000868909 0.000732720 -0.000053956 0.000946627 -0.001397606 -0.000234791 0.000242701 0.001311806 0.000821374 0.000030464 -0.001051804 -0.000236297 0.000915446 0.000885487 -0.000266065 -0.000373975 0.000710116 -0.000418630 0.000473263 -0.000996897 0.000370212 0.000870649 0.000475636 0.000755535 -0.000432549 -0.000230117 0.000229423 -0.000976366 -0.000213377 -0.000899800 -0.000675671 0.000982201 -0.000583713 0.018935978 0.004245345 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78276786932 -1513.78277452183 -0.000006652518 -1513.78277457060 -0.000000048767 -1513.78277458524 -0.000000014644 -1513.78277458735 -0.000000002109 -1513.78277458783 -0.000000000477 -1513.78277458771 0.000000000123 -1513.78277458784 -0.000000000132 -1513.78277458776 0.000000000078 -1513.78277459 9 1.508080717854e+03 -8.358361988846e+03 2.929295825857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT268800.100S Sun Dec 5 04:54:44 2021 -1.11518189e+00 -1.90524609e+00 1.49437148e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7827746 2.344E-9 3.745E-6 12.0073044,-10.6792484,-1.328056,11.7753838,-5.2394576,5.3875129 C01 [X(C19H24Cl1N3O2)] 1.8769886 1.7241411 0.7816591 -0.000002444 -0.000004268 -0.000001498 -0.000000144 0.000002074 -0.000006618 -0.000000221 -0.000004657 0.000004212 0.000003878 -0.000000781 0.000008095 0.000007311 -0.000010904 -0.000008641 -0.000001031 0.000003389 0.000012412 -0.000000156 0.000003508 -0.000000988 -0.000001053 -0.000001261 -0.000007518 -0.000000131 0.000000053 -0.000001483 -0.000000903 0.000004154 0.000000438 0.000001692 0.000001269 0.000002258 0.000000157 -0.000004210 -0.000001674 -0.000002199 -0.000003208 -0.000004401 0.000000984 -0.000000421 -0.000002012 -0.000015019 -0.000001149 -0.000000382 0.000001411 0.000001220 0.000000397 -0.000000468 0.000001177 0.000000654 -0.000002055 0.000010136 0.000012559 0.000002479 0.000007542 0.000011264 -0.000000650 -0.000000992 0.000002102 0.000000295 0.000000580 -0.000003721 0.000006161 -0.000001596 0.000000253 -0.000000632 -0.000001667 0.000001450 -0.000000355 -0.000002148 -0.000001617 0.000000950 -0.000004126 0.000000947 0.000000197 -0.000000817 -0.000005062 -0.000001915 -0.000001397 -0.000005314 0.000002947 0.000004373 -0.000002173 0.000002152 0.000002615 -0.000000293 0.000000645 0.000003712 -0.000001444 0.000000318 0.000005016 -0.000001091 0.000001712 0.000005655 -0.000002865 -0.000002441 -0.000004581 0.000000543 -0.000001013 -0.000001604 -0.000000863 -0.000001897 -0.000004214 -0.000002782 -0.000001917 -0.000002661 -0.000001836 -0.000000809 -0.000004314 -0.000002949 -0.000000853 -0.000003518 0.000000162 0.000000676 0.000001381 -0.000002796 0.000001616 0.000000114 0.000000230 0.000001357 0.000003953 -0.000001548 0.000000978 0.000002769 0.000001113 0.000000558 -0.000000163 0.000003577 0.000000234 0.000001814 0.000003654 0.000000188 -0.000000684 0.000002782 -0.000000049 0.000001326 -0.000003891 0.000001534 0.000002660 0.000007346 -0.000001420 -0.000003523 0.000003108 -0.000000654 -0.000001627 -0.000004101 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS6 PAULAPLA Optimization oxpoconazole CONF84 octanol EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF84 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF84/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7707 1.4285 1.427 1.2246 1.517 1.5051 1.3422 1.4479 1.3861 1.371 1.3138 1.3837 1.5306 1.5295 1.5343 1.528 1.5345 1.0957 1.0893 1.5279 1.0949 1.0911 1.0909 1.0881 1.0924 1.0896 1.0929 1.094 1.0917 1.0934 1.0893 1.5387 1.0933 1.0937 1.5093 1.0948 1.0949 1.3996 1.3992 1.366 1.077 1.0778 1.3937 1.0853 1.3941 1.0853 1.0792 1.3906 1.0831 1.3905 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.8142 110.2885 128.9112 119.8859 124.1778 127.7059 106.9652 105.7501 101.422 107.0339 109.2962 114.755 111.9717 111.6349 99.5293 112.2927 110.9957 111.2274 110.0707 112.0747 104.3474 110.9097 108.1239 111.6279 112.4687 109.239 115.3597 105.4155 109.1625 109.6767 110.4481 106.2946 111.3798 111.5206 108.1529 108.7377 108.8544 108.1065 111.589 110.9134 108.8584 108.9118 108.2334 108.2392 110.6639 108.9807 111.38 108.4235 108.9478 108.3692 111.7354 109.9129 110.5427 109.4292 108.6697 106.3971 125.5336 117.8676 116.5986 111.7615 109.3456 109.0654 109.8833 109.6297 107.0352 120.6971 121.0301 118.2091 105.4777 121.6285 132.8815 111.397 122.0101 126.5721 121.4059 119.6429 118.951 121.3762 119.6368 118.9869 110.3634 121.7158 127.9208 118.7726 120.6824 120.5449 118.7993 120.6768 120.5239 119.278 119.2852 121.4366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 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175.5015 53.4899 175.1776 -67.6686 -177.2448 60.8666 -55.8673 60.7889 -61.0996 -177.8336 -55.0059 -176.8945 66.3716 87.9433 -89.1021 -150.478 32.4766 -33.1072 149.8474 -177.1599 3.008 -0.0329 -179.865 177.1621 -2.9327 0.0451 179.9503 -1.8017 178.1728 179.5023 -0.5232 0.0972 -179.7813 179.9304 0.0519 -0.1214 179.7923 179.9729 -0.1135 179.9858 -0.1765 -0.1355 179.7022 -179.9739 0.1884 0.1123 -179.7254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00188 0.00215 0.00311 0.00345 0.00383 0.00429 0.00649 0.00820 0.00956 0.01154 0.01444 0.01575 0.01726 0.01749 0.01759 0.02013 0.02092 0.02242 0.02523 0.02557 0.02653 0.02874 0.02911 0.03099 0.03703 0.03786 0.03819 0.03917 0.04181 0.04323 0.04361 0.04405 0.04452 0.04493 0.04522 0.04586 0.04642 0.04662 0.04750 0.04919 0.05350 0.05677 0.06093 0.06498 0.07062 0.07120 0.07591 0.07791 0.08349 0.08890 0.09419 0.09948 0.10030 0.10485 0.10604 0.11200 0.11490 0.11640 0.11817 0.12102 0.12224 0.12333 0.12430 0.12543 0.12579 0.13042 0.13676 0.14324 0.14732 0.14815 0.14876 0.15067 0.15222 0.15539 0.16522 0.17822 0.17833 0.18900 0.18969 0.19316 0.19836 0.20234 0.20507 0.21226 0.22244 0.23099 0.23432 0.24026 0.24810 0.24885 0.25041 0.26739 0.27160 0.27350 0.28099 0.28464 0.29280 0.29574 0.30715 0.31291 0.32416 0.32607 0.32665 0.32875 0.32990 0.33235 0.33306 0.33502 0.33547 0.33682 0.33796 0.33860 0.34103 0.34185 0.34247 0.34601 0.34690 0.34832 0.35098 0.35271 0.35532 0.35610 0.35933 0.36092 0.36311 0.36998 0.37420 0.37497 0.40083 0.41056 0.41657 0.43097 0.46134 0.46146 0.46198 0.50176 0.51496 0.57141 0.76460 0.77497 Angle between quadratic step and forces= 71.37 degrees. 1 2 0.00023790 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34615 2.69942 2.69658 2.31411 2.86670 2.84418 2.53632 2.73616 2.61932 2.59082 2.48278 2.61490 2.89250 2.89042 2.89943 2.88743 2.89987 2.07054 2.05845 2.88729 2.06908 2.06195 2.06154 2.05618 2.06426 2.05896 2.06529 2.06738 2.06297 2.06619 2.05850 2.90778 2.06606 2.06679 2.85220 2.06889 2.06914 2.64491 2.64407 2.58138 2.03524 2.03666 2.63378 2.05095 2.63443 2.05091 2.03936 2.62792 2.04672 2.62768 2.04678 1.88171 1.92490 2.24992 2.09240 2.16731 2.22889 1.86690 1.84569 1.77015 1.86809 1.90758 2.00285 1.95427 1.94840 1.73711 1.95988 1.93724 1.94128 1.92110 1.95607 1.82121 1.93574 1.88712 1.94827 1.96295 1.90658 2.01341 1.83985 1.90525 1.91422 1.92768 1.85519 1.94394 1.94640 1.88762 1.89783 1.89987 1.88681 1.94760 1.93580 1.89994 1.90087 1.88903 1.88913 1.93145 1.90207 1.94395 1.89235 1.90150 1.89140 1.95015 1.91834 1.92933 1.90990 1.89664 1.85698 2.19098 2.05718 2.03503 1.95061 1.90844 1.90355 1.91782 1.91340 1.86812 2.10656 2.11237 2.06314 1.84093 2.12282 2.31922 1.94424 2.12948 2.20910 2.11893 2.08816 2.07609 2.11842 2.08806 2.07671 1.92621 2.12434 2.23264 2.07297 2.10630 2.10391 2.07344 2.10621 2.10354 2.08179 2.08192 2.11947 -0.58791 -2.69238 1.47804 0.75460 -1.34557 2.84760 0.20743 2.21417 -1.82459 -2.73958 -0.73285 1.51159 0.20953 2.26466 -1.81370 -3.10648 -1.05135 1.15348 2.88110 -0.26355 -0.04976 3.08878 -1.04044 2.10396 1.85862 -1.28016 2.97949 -0.18169 0.03788 -3.12330 -2.96486 0.14956 -0.03251 3.08191 0.01283 -3.10007 0.01225 -3.12893 1.09126 -1.02314 -3.00975 -0.85785 -2.97224 1.32433 -3.10522 1.06357 -0.92304 -1.15825 3.00119 0.92875 0.78888 -1.33487 2.87588 3.06172 0.93797 -1.13447 -0.55802 1.53372 -2.59922 -2.62702 -0.53528 1.61496 1.47745 -2.71399 -0.56375 1.28504 -0.83772 -2.91441 -3.06850 1.09192 -0.98477 -0.90958 -3.03234 1.17416 1.03250 3.11184 -1.08554 -0.87356 1.20579 -2.99159 -3.04375 -0.96441 1.12140 3.10408 -1.05525 0.98947 -1.10549 1.01836 3.06308 0.93357 3.05743 -1.18104 -3.09351 1.06232 -0.97507 1.06097 -1.06639 -3.10378 -0.96003 -3.08739 1.15840 1.53490 -1.55512 -2.62634 0.56682 -0.57783 2.61533 -3.09202 0.05250 -0.00057 -3.13924 3.09206 -0.05118 0.00079 3.14073 -0.03145 3.10970 3.13291 -0.00913 0.00170 -3.13778 3.14038 0.00091 -0.00212 3.13797 3.14112 -0.00198 3.14135 -0.00308 -0.00237 3.13639 -3.14114 0.00329 0.00196 -3.13680 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00011 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00009 0.00010 0.00008 -0.00008 -0.00006 -0.00007 0.00019 0.00021 0.00020 0.00012 0.00013 0.00016 -0.00012 -0.00011 -0.00008 -0.00032 -0.00038 -0.00002 -0.00009 0.00011 0.00017 0.00054 0.00060 0.00026 0.00035 -0.00011 -0.00002 -0.00027 -0.00036 0.00009 -0.00000 -0.00003 0.00007 -0.00004 -0.00001 -0.00004 -0.00007 -0.00007 -0.00004 -0.00006 -0.00007 -0.00005 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00007 -0.00009 -0.00008 -0.00009 -0.00010 -0.00010 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 -0.00007 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00010 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00014 -0.00009 -0.00011 -0.00010 -0.00007 -0.00009 -0.00008 -0.00009 -0.00011 -0.00010 -0.00013 -0.00013 -0.00013 -0.00012 -0.00011 -0.00012 -0.00010 -0.00009 -0.00010 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00015 -0.00014 -0.00015 -0.00014 -0.00014 -0.00013 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00010 0.00006 -0.00001 -0.00005 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 3.34616 2.69942 2.69658 2.31411 2.86672 2.84420 2.53634 2.73612 2.61931 2.59082 2.48278 2.61490 2.89249 2.89043 2.89943 2.88743 2.89988 2.07054 2.05845 2.88728 2.06908 2.06195 2.06154 2.05617 2.06426 2.05896 2.06529 2.06738 2.06297 2.06619 2.05849 2.90778 2.06606 2.06679 2.85220 2.06889 2.06914 2.64491 2.64407 2.58137 2.03524 2.03666 2.63377 2.05095 2.63443 2.05091 2.03935 2.62792 2.04672 2.62767 2.04678 1.88170 1.92488 2.24992 2.09238 2.16727 2.22899 1.86690 1.84569 1.77015 1.86812 1.90756 2.00283 1.95431 1.94839 1.73709 1.95985 1.93728 1.94131 1.92106 1.95608 1.82118 1.93576 1.88711 1.94827 1.96295 1.90659 2.01340 1.83985 1.90522 1.91424 1.92768 1.85520 1.94395 1.94640 1.88761 1.89784 1.89987 1.88682 1.94758 1.93580 1.89995 1.90087 1.88903 1.88913 1.93144 1.90205 1.94396 1.89235 1.90150 1.89141 1.95015 1.91834 1.92933 1.90991 1.89665 1.85698 2.19098 2.05717 2.03504 1.95060 1.90844 1.90354 1.91782 1.91340 1.86812 2.10655 2.11238 2.06314 1.84093 2.12281 2.31924 1.94424 2.12948 2.20910 2.11893 2.08816 2.07609 2.11841 2.08806 2.07671 1.92621 2.12434 2.23263 2.07297 2.10631 2.10391 2.07344 2.10621 2.10354 2.08179 2.08192 2.11947 -0.58792 -2.69237 1.47806 0.75469 -1.34547 2.84768 0.20736 2.21410 -1.82466 -2.73938 -0.73264 1.51179 0.20965 2.26479 -1.81354 -3.10660 -1.05146 1.15340 2.88079 -0.26392 -0.04978 3.08869 -1.04033 2.10413 1.85916 -1.27956 2.97974 -0.18134 0.03776 -3.12332 -2.96513 0.14920 -0.03242 3.08190 0.01280 -3.10000 0.01220 -3.12894 1.09122 -1.02320 -3.00982 -0.85789 -2.97231 1.32426 -3.10527 1.06349 -0.92312 -1.15832 3.00110 0.92867 0.78881 -1.33496 2.87580 3.06163 0.93786 -1.13457 -0.55815 1.53360 -2.59932 -2.62711 -0.53537 1.61490 1.47736 -2.71408 -0.56382 1.28494 -0.83781 -2.91451 -3.06863 1.09181 -0.98489 -0.90972 -3.03247 1.17402 1.03240 3.11173 -1.08564 -0.87363 1.20570 -2.99167 -3.04384 -0.96452 1.12130 3.10395 -1.05538 0.98933 -1.10561 1.01825 3.06296 0.93348 3.05733 -1.18114 -3.09353 1.06229 -0.97510 1.06094 -1.06642 -3.10382 -0.96007 -3.08743 1.15836 1.53475 -1.55526 -2.62648 0.56669 -0.57797 2.61520 -3.09202 0.05249 -0.00058 -3.13925 3.09206 -0.05120 0.00079 3.14073 -0.03135 3.10976 3.13289 -0.00918 0.00170 -3.13777 3.14039 0.00093 -0.00213 3.13796 3.14112 -0.00198 3.14134 -0.00308 -0.00237 3.13639 -3.14113 0.00329 0.00196 -3.13680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001084 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.386109e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7707 1.4285 1.427 1.2246 1.517 1.5051 1.3422 1.4479 1.3861 1.371 1.3138 1.3837 1.5306 1.5295 1.5343 1.528 1.5345 1.0957 1.0893 1.5279 1.0949 1.0911 1.0909 1.0881 1.0924 1.0896 1.0929 1.094 1.0917 1.0934 1.0893 1.5387 1.0933 1.0937 1.5093 1.0948 1.0949 1.3996 1.3992 1.366 1.077 1.0778 1.3937 1.0853 1.3941 1.0853 1.0792 1.3906 1.0831 1.3905 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.8142 110.2885 128.9112 119.8859 124.1778 127.7059 106.9652 105.7501 101.422 107.0339 109.2962 114.755 111.9717 111.6349 99.5293 112.2927 110.9957 111.2274 110.0707 112.0747 104.3474 110.9097 108.1239 111.6279 112.4687 109.239 115.3597 105.4155 109.1625 109.6767 110.4481 106.2946 111.3798 111.5206 108.1529 108.7377 108.8544 108.1065 111.589 110.9134 108.8584 108.9118 108.2334 108.2392 110.6639 108.9807 111.38 108.4235 108.9478 108.3692 111.7354 109.9129 110.5427 109.4292 108.6697 106.3971 125.5336 117.8676 116.5986 111.7615 109.3456 109.0654 109.8833 109.6297 107.0352 120.6971 121.0301 118.2091 105.4777 121.6285 132.8815 111.397 122.0101 126.5721 121.4059 119.6429 118.951 121.3762 119.6368 118.9869 110.3634 121.7158 127.9208 118.7726 120.6824 120.5449 118.7993 120.6768 120.5239 119.278 119.2852 121.4366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -33.6848 -154.262 84.6852 43.2351 -77.0953 163.1554 11.8851 126.8624 -104.541 -156.9662 -41.9889 86.6077 12.005 129.7552 -103.9173 -177.9881 -60.238 66.0895 165.075 -15.1001 -2.8509 176.974 -59.6129 120.5482 106.4911 -73.3478 170.712 -10.4101 2.1701 -178.9521 -169.8739 8.5692 -1.8629 176.5802 0.7352 -177.6209 0.7016 -179.2748 62.5245 -58.6213 -172.446 -49.1512 -170.297 75.8784 -177.9161 60.9381 -52.8865 -66.3627 171.9554 53.2137 45.1995 -76.4824 164.7759 175.4234 53.7415 -65.0002 -31.9722 87.8757 -148.9244 -150.5172 -30.6693 92.5306 84.6519 -155.5002 -32.3003 73.6272 -47.998 -166.9834 -175.8123 62.5625 -56.4229 -52.115 -173.7402 67.2744 59.1578 178.2955 -62.1966 -50.051 69.0867 -171.4054 -174.3941 -55.2564 64.2515 177.8507 -60.4615 56.6922 -63.34 58.3477 175.5015 53.4899 175.1776 -67.6686 -177.2448 60.8666 -55.8673 60.7889 -61.0996 -177.8336 -55.0059 -176.8945 66.3716 87.9433 -89.1021 -150.478 32.4766 -33.1072 149.8474 -177.1599 3.008 -0.0329 -179.865 177.1621 -2.9327 0.0451 179.9503 -1.8017 178.1728 179.5023 -0.5232 0.0972 -179.7813 179.9304 0.0519 -0.1214 179.7923 179.9729 -0.1135 179.9858 -0.1765 -0.1355 179.7022 -179.9739 0.1884 0.1123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.2687634236 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634677676 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.163637 0.000000 8.774676 4.475626 0.000000 9.037860 2.280366 2.282851 0.000000 9.077421 4.268694 2.292080 2.374460 0.000000 10.463731 5.923637 4.312378 4.369631 2.218129 0.000000 9.199092 1.428473 3.701343 1.516992 2.963368 4.497500 0.000000 9.236166 2.339965 2.821280 1.505073 3.776630 5.819871 2.479896 0.000000 9.771899 1.426968 4.248614 2.320339 4.660340 6.478399 2.307377 1.534314 0.000000 8.257747 2.380002 4.251085 2.566852 3.038015 4.302841 1.530643 3.668871 3.594621 0.000000 10.644527 2.413311 4.546420 2.525283 3.439207 4.333087 1.529546 3.439260 3.030759 2.531546 0.000000 10.430948 3.650633 3.025094 2.518858 4.371006 6.254869 3.662231 1.527964 2.527144 4.986844 4.179777 0.000000 8.028820 3.073642 3.061392 2.505021 4.418038 6.613126 3.423275 1.534547 2.514950 4.154039 4.699622 2.540056 0.000000 6.752143 2.968127 4.212537 3.044633 3.529512 5.085114 2.584684 3.854807 4.030515 1.527886 3.925293 5.297066 3.740007 0.000000 8.851063 3.567576 1.224576 1.342160 1.447916 3.612844 2.580775 2.465708 3.613536 3.141748 3.394962 3.049764 3.077918 3.403042 0.000000 6.071510 4.376462 5.352478 4.482147 4.367528 5.462960 3.935460 5.381531 5.536773 2.538383 5.066105 6.800010 5.157333 1.538733 4.606380 0.000000 4.563251 5.359069 5.849280 5.375233 5.307756 6.547186 5.105785 6.048409 6.353343 3.879567 6.390629 7.451980 5.443420 2.523452 5.375115 1.509320 0.000000 8.316544 5.169317 3.010850 3.485524 1.386083 2.257478 3.917958 4.832062 5.734868 3.461623 4.540132 5.552428 5.140873 3.569264 2.504501 3.941366 4.703665 0.000000 10.328681 4.885257 3.344857 3.194940 1.371002 1.313830 3.485669 4.599170 5.280631 3.669828 3.342382 4.968897 5.520954 4.542064 2.530674 5.275522 6.384559 2.215822 0.000000 4.027614 6.213478 5.657826 5.743099 5.303575 6.497482 5.794190 6.445427 7.042564 4.677146 7.088269 7.704412 5.732918 3.342958 5.425407 2.528604 1.399624 4.455757 6.446373 0.000000 4.028114 5.795892 6.873754 6.227933 6.530896 7.864702 5.862179 6.657842 6.771454 4.724468 7.184536 8.114340 5.892715 3.357377 6.424975 2.532388 1.399182 6.047102 7.621505 2.401671 0.000000 9.268902 6.060450 4.145409 4.492841 2.190378 1.383746 4.697846 5.929179 6.707298 4.171371 4.949767 6.549913 6.413231 4.555947 3.585331 4.686008 5.570759 1.366005 2.151248 5.337299 6.944103 0.000000 2.734548 7.288964 6.528522 6.833596 6.498858 7.751294 7.005152 7.350768 8.004754 5.976711 8.365933 8.556904 6.412366 4.557672 6.488339 3.817382 2.436073 5.635011 7.695661 1.393734 2.787613 6.539399 0.000000 2.734539 6.933065 7.616766 7.250094 7.543780 8.939752 7.062309 7.539828 7.765163 6.014390 8.448745 8.931696 6.557263 4.568510 7.352954 3.819945 2.435637 6.974000 8.713468 2.786942 1.394081 7.918188 2.425785 0.000000 1.770708 7.588386 7.446089 7.499948 7.510618 8.870763 7.546786 7.838982 8.315604 6.528693 8.957593 9.120351 6.782005 5.042299 7.362327 4.300938 2.792543 6.779716 8.726674 2.396287 2.396803 7.724719 1.390637 1.390506 0.000000 10.847292 2.086330 4.729638 2.812988 5.002907 6.600096 2.713036 2.189494 1.095681 4.159819 2.852475 2.603359 3.444108 4.877686 4.060039 6.356605 7.296621 6.213987 5.362832 7.991130 7.763495 7.043344 9.009776 8.806763 9.365606 0.000000 9.678782 2.046908 4.982747 3.258036 5.614411 7.506330 3.235545 2.195026 1.089287 4.321459 4.030614 3.072084 2.602836 4.500996 4.492580 5.958624 6.603217 6.601098 6.326274 7.345869 6.809836 7.646541 8.180374 7.697963 8.324469 1.781463 0.000000 8.648005 2.548821 5.313087 3.451786 4.038538 5.007751 2.105390 4.382690 3.937947 1.094910 2.714556 5.716204 4.897947 2.158666 4.184471 2.804736 4.208200 4.429170 4.468323 5.226265 4.841408 4.965021 6.510280 6.202640 6.906039 4.408345 4.554398 0.000000 8.580521 3.322975 4.250948 2.939038 2.512632 3.342205 2.151718 4.291286 4.416910 1.091136 2.707631 5.439769 4.866005 2.165610 3.118099 2.737585 4.139960 2.765524 2.934324 4.739710 5.192447 3.220220 6.108263 6.469551 6.838173 4.853878 5.252990 1.749231 0.000000 11.353994 2.740064 4.595242 2.687225 3.887388 4.842569 2.178578 3.258286 2.828856 3.485081 1.090921 3.632823 4.704895 4.748744 3.595245 6.011653 7.258682 5.149705 3.714137 7.897270 8.023391 5.589966 9.124607 9.235367 9.715244 2.302315 3.840312 3.727258 3.703908 0.000000 10.854761 3.362797 4.558054 2.927352 2.999885 3.401487 2.178177 4.118566 3.997837 2.749657 1.088081 4.745644 5.342498 4.192261 3.389863 5.135913 6.514822 4.028257 2.552017 7.092521 7.461980 4.177522 8.421328 8.738112 9.144776 3.837574 5.033930 3.030141 2.472289 1.771059 0.000000 10.940902 2.589141 5.562534 3.437404 4.378192 5.076976 2.138657 4.193177 3.430383 2.789068 1.092359 5.028710 5.360636 4.221655 4.395548 5.216622 6.598783 5.341270 4.245795 7.465705 7.259164 5.669377 8.753965 8.576993 9.230562 3.209458 4.269199 2.519626 3.074243 1.775830 1.765205 0.000000 10.265808 4.468035 2.501554 2.901597 4.286674 6.185980 4.285716 2.178744 3.483438 5.449153 4.885974 1.089556 2.749020 5.601150 2.950947 7.030142 7.556127 5.354689 4.964477 7.608868 8.298358 6.382781 8.379361 9.016446 9.038549 3.669665 3.992811 6.306457 5.779300 4.419445 5.280618 5.827844 0.000000 11.260200 3.826698 3.407801 2.697046 4.315466 5.918220 3.647029 2.172852 2.803735 5.080159 3.748090 1.092902 3.489228 5.680778 3.224799 7.161627 7.986697 5.624951 4.609205 8.283193 8.727238 6.438153 9.243413 9.647567 9.868732 2.476853 3.540405 5.745882 5.410139 3.002245 4.235164 4.619154 1.775799 0.000000 10.832715 4.066800 4.004754 3.440241 5.440114 7.335793 4.406185 2.147594 2.723790 5.754839 4.913237 1.094009 2.828381 5.990048 4.093232 7.515357 8.089122 6.596243 6.043650 8.397949 8.605296 7.624932 9.164582 9.357126 9.604701 2.727240 2.906108 6.383626 6.327395 4.285559 5.605547 5.631321 1.769154 1.771928 0.000000 7.255397 2.772641 3.623965 2.755546 4.552553 6.697313 3.258794 2.174608 2.685952 3.654088 4.696477 3.485284 1.091677 2.984854 3.416407 4.332388 4.552493 5.097028 5.711392 5.002840 4.881873 6.372739 5.692480 5.585590 5.941953 3.756316 2.665503 4.297768 4.484365 4.918941 5.361592 5.204337 3.783460 4.323124 3.780631 0.000000 8.461092 3.664174 3.936795 3.442378 5.458990 7.644118 4.281542 2.154473 2.814720 5.109277 5.454215 2.734692 1.093381 4.692826 4.075649 6.087101 6.272779 6.218274 6.509096 6.583413 6.547365 7.488065 7.128535 7.095145 7.357128 3.649138 2.522399 5.749581 5.886796 5.318037 6.193670 6.044984 2.987671 3.766574 2.582910 1.772484 0.000000 7.703646 3.936943 2.456673 2.789115 4.186610 6.399238 3.969383 2.181790 3.469775 4.542023 5.242085 2.839969 1.089312 3.987442 2.856304 5.274735 5.411196 4.755082 5.384924 5.429081 5.992885 6.074415 6.020631 6.538721 6.536748 4.316090 3.674371 5.428778 5.074437 5.276035 5.709538 6.020792 2.614931 3.803381 3.278425 1.775000 1.769962 0.000000 6.609502 2.667295 4.689469 3.343132 4.393891 6.084163 2.846072 3.739593 3.682221 2.160475 4.261024 5.258176 3.416348 1.093312 3.973143 2.163851 2.771046 4.575383 5.421522 3.759065 3.150531 5.618820 4.771559 4.303740 4.976616 4.633197 3.903972 2.480997 3.066177 4.978645 4.763096 4.433465 5.666462 5.753474 5.773795 2.467406 4.202882 3.871781 0.000000 6.519764 3.342467 3.323534 2.703050 3.019024 4.833071 2.827891 3.497331 4.085486 2.168726 4.232967 4.826635 3.210022 1.093699 2.729038 2.154371 2.714284 2.999703 4.240502 3.079417 3.698284 4.194945 4.220492 4.695790 4.891269 4.967551 4.589920 3.068713 2.560410 4.915928 4.426472 4.765281 4.938579 5.307900 5.577828 2.623446 4.235788 3.191958 1.751175 0.000000 6.543262 4.516391 6.249199 5.075269 5.124050 6.032385 4.229510 5.933199 5.815281 2.782267 5.199220 7.395873 5.807949 2.163891 5.393941 1.094811 2.144913 4.803128 5.871201 3.377117 2.681426 5.388969 4.551091 4.056535 4.800197 6.574907 6.180586 2.602313 3.063454 6.200031 5.321677 5.118227 7.752405 7.694312 8.055289 4.917999 6.672339 6.081716 2.496257 3.057371 0.000000 6.535669 4.920253 5.292109 4.651751 3.963901 4.700287 4.175438 5.772198 6.060410 2.738508 5.116421 7.080761 5.700815 2.160390 4.531364 1.094942 2.141801 3.299187 4.740661 2.673833 3.375089 3.825974 4.048162 4.546678 4.793286 6.786111 6.627872 3.113631 2.483251 6.095176 4.952112 5.345708 7.228043 7.339916 7.906461 5.016774 6.709072 5.690742 3.061779 2.516303 1.760649 0.000000 7.292920 5.316296 3.049701 3.736662 2.155655 3.318381 4.250243 4.905469 5.880697 3.650532 5.157824 5.741070 4.883072 3.289055 2.784986 3.527124 3.978230 1.077002 3.239143 3.531825 5.320021 2.242353 4.628326 6.116391 5.808840 6.519609 6.620374 4.638723 3.169431 5.787299 4.813014 5.917172 5.477032 6.009115 6.719500 4.736368 5.946318 4.389398 4.238591 2.544273 4.523650 2.984440 0.000000 11.174789 4.814380 3.652285 3.230100 2.146549 2.138947 3.498148 4.481156 5.036926 4.054445 2.982287 4.625571 5.635990 5.111094 2.841433 6.012531 7.183401 3.243283 1.077756 7.347148 8.346045 3.203546 8.596508 9.473008 9.565256 4.904915 6.118397 4.748363 3.479046 3.084194 2.208856 3.919883 4.730354 4.053727 5.658305 5.944722 6.529656 5.617077 5.866538 4.876645 6.522857 5.586385 4.217468 0.000000 4.875720 6.264871 5.113217 5.445777 4.603779 5.640592 5.616007 6.315604 7.054107 4.539461 6.808367 7.464449 5.761888 3.416321 4.911278 2.730659 2.153939 3.591038 5.697708 1.085314 3.388905 4.406728 2.141219 3.872217 3.376841 7.929205 7.498631 5.223183 4.382624 7.602127 6.670447 7.290433 7.285198 7.963148 8.259105 5.186561 6.700641 5.344367 4.086274 2.974263 3.702280 2.476627 2.645024 6.660924 0.000000 4.876396 5.502541 7.304883 6.325927 6.866075 8.179392 5.740043 6.696750 6.561621 4.625798 6.985833 8.202923 6.041914 3.440947 6.728853 2.736961 2.153464 6.538962 7.873954 3.388922 1.085297 7.394657 3.872876 2.141904 3.377449 7.513294 6.531137 4.511736 5.219239 7.833925 7.355142 6.907245 8.523779 8.768810 8.630925 4.975120 6.635955 6.328924 3.029679 4.041790 2.485374 3.703401 5.939481 8.507191 4.291532 0.000000 9.284543 6.981060 5.083070 5.515565 3.246269 2.156262 5.643806 6.944029 7.707072 4.930447 5.899193 7.602200 7.329216 5.187711 4.604551 5.014531 5.780244 2.200582 3.176276 5.424208 7.168212 1.079180 6.561148 8.076618 7.795673 8.075661 8.619646 5.633479 3.943653 6.596314 5.093787 6.531878 7.400902 7.513789 8.673191 7.216268 8.411658 6.945554 6.275251 4.872254 5.679273 4.024085 2.762831 4.191697 4.440511 7.678712 0.000000 2.872919 8.059856 6.713842 7.349873 6.805781 7.977592 7.683065 7.877703 8.683787 6.719970 9.021002 8.964009 6.917143 5.355826 6.831216 4.685242 3.417546 5.841135 7.994812 2.157803 3.870686 6.699306 1.083080 3.405888 2.153566 9.672542 8.896629 7.346512 6.750055 9.739427 9.005068 9.496328 8.660581 9.660072 9.597929 6.322141 7.625689 6.373483 5.654833 4.862529 5.492830 4.747557 4.793440 8.933623 2.471832 4.955938 6.636378 0.000000 2.872587 7.482858 8.505926 8.025868 8.504123 9.939514 7.775312 8.188130 8.289318 6.779422 9.156857 9.589886 7.153655 5.372265 8.238375 4.689143 3.417142 8.002267 9.670192 3.870041 2.158080 8.955710 3.405792 1.083107 2.153249 9.335360 8.097915 6.858858 7.322419 9.922776 9.525018 9.205893 9.728355 10.336553 9.921536 6.150761 7.570120 7.221399 4.945183 5.581556 4.757184 5.489430 7.163025 10.386306 4.955304 2.472686 9.129698 4.298260 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3113884 0.1083480 0.0973800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.21D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.43D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78277458788 -1513.78277459 1 1.508080717560e+03 -8.358361987889e+03 2.929295825193e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15170 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.40D+02 6.45D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 3.36D+01 9.62D-01. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.77D-01 3.60D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.42D-03 3.69D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.55D-06 1.84D-04. 129 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 7.38D-09 9.43D-06. 39 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.00D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 906 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.166 -17.428 345.751 -37.261 -10.822 320.859 392.419 -24.152 375.915 -43.157 -17.300 365.164 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT187319.600S Sun Dec 5 07:05:42 2021 -1.11518143e+00 -1.90524628e+00 1.49437106e+00 3.71165765e+02 -1.74281824e+01 3.45751198e+02 -3.72608014e+01 -1.08220221e+01 3.20858773e+02 -1.8378 0.0008 0.0016 0.0021 6.9870 11.7328 21.6317 24.2555 27.7175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF84/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF84 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.2687634236 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634677676 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.163637 0.000000 8.774676 4.475626 0.000000 9.037860 2.280366 2.282851 0.000000 9.077421 4.268694 2.292080 2.374460 0.000000 10.463731 5.923637 4.312378 4.369631 2.218129 0.000000 9.199092 1.428473 3.701343 1.516992 2.963368 4.497500 0.000000 9.236166 2.339965 2.821280 1.505073 3.776630 5.819871 2.479896 0.000000 9.771899 1.426968 4.248614 2.320339 4.660340 6.478399 2.307377 1.534314 0.000000 8.257747 2.380002 4.251085 2.566852 3.038015 4.302841 1.530643 3.668871 3.594621 0.000000 10.644527 2.413311 4.546420 2.525283 3.439207 4.333087 1.529546 3.439260 3.030759 2.531546 0.000000 10.430948 3.650633 3.025094 2.518858 4.371006 6.254869 3.662231 1.527964 2.527144 4.986844 4.179777 0.000000 8.028820 3.073642 3.061392 2.505021 4.418038 6.613126 3.423275 1.534547 2.514950 4.154039 4.699622 2.540056 0.000000 6.752143 2.968127 4.212537 3.044633 3.529512 5.085114 2.584684 3.854807 4.030515 1.527886 3.925293 5.297066 3.740007 0.000000 8.851063 3.567576 1.224576 1.342160 1.447916 3.612844 2.580775 2.465708 3.613536 3.141748 3.394962 3.049764 3.077918 3.403042 0.000000 6.071510 4.376462 5.352478 4.482147 4.367528 5.462960 3.935460 5.381531 5.536773 2.538383 5.066105 6.800010 5.157333 1.538733 4.606380 0.000000 4.563251 5.359069 5.849280 5.375233 5.307756 6.547186 5.105785 6.048409 6.353343 3.879567 6.390629 7.451980 5.443420 2.523452 5.375115 1.509320 0.000000 8.316544 5.169317 3.010850 3.485524 1.386083 2.257478 3.917958 4.832062 5.734868 3.461623 4.540132 5.552428 5.140873 3.569264 2.504501 3.941366 4.703665 0.000000 10.328681 4.885257 3.344857 3.194940 1.371002 1.313830 3.485669 4.599170 5.280631 3.669828 3.342382 4.968897 5.520954 4.542064 2.530674 5.275522 6.384559 2.215822 0.000000 4.027614 6.213478 5.657826 5.743099 5.303575 6.497482 5.794190 6.445427 7.042564 4.677146 7.088269 7.704412 5.732918 3.342958 5.425407 2.528604 1.399624 4.455757 6.446373 0.000000 4.028114 5.795892 6.873754 6.227933 6.530896 7.864702 5.862179 6.657842 6.771454 4.724468 7.184536 8.114340 5.892715 3.357377 6.424975 2.532388 1.399182 6.047102 7.621505 2.401671 0.000000 9.268902 6.060450 4.145409 4.492841 2.190378 1.383746 4.697846 5.929179 6.707298 4.171371 4.949767 6.549913 6.413231 4.555947 3.585331 4.686008 5.570759 1.366005 2.151248 5.337299 6.944103 0.000000 2.734548 7.288964 6.528522 6.833596 6.498858 7.751294 7.005152 7.350768 8.004754 5.976711 8.365933 8.556904 6.412366 4.557672 6.488339 3.817382 2.436073 5.635011 7.695661 1.393734 2.787613 6.539399 0.000000 2.734539 6.933065 7.616766 7.250094 7.543780 8.939752 7.062309 7.539828 7.765163 6.014390 8.448745 8.931696 6.557263 4.568510 7.352954 3.819945 2.435637 6.974000 8.713468 2.786942 1.394081 7.918188 2.425785 0.000000 1.770708 7.588386 7.446089 7.499948 7.510618 8.870763 7.546786 7.838982 8.315604 6.528693 8.957593 9.120351 6.782005 5.042299 7.362327 4.300938 2.792543 6.779716 8.726674 2.396287 2.396803 7.724719 1.390637 1.390506 0.000000 10.847292 2.086330 4.729638 2.812988 5.002907 6.600096 2.713036 2.189494 1.095681 4.159819 2.852475 2.603359 3.444108 4.877686 4.060039 6.356605 7.296621 6.213987 5.362832 7.991130 7.763495 7.043344 9.009776 8.806763 9.365606 0.000000 9.678782 2.046908 4.982747 3.258036 5.614411 7.506330 3.235545 2.195026 1.089287 4.321459 4.030614 3.072084 2.602836 4.500996 4.492580 5.958624 6.603217 6.601098 6.326274 7.345869 6.809836 7.646541 8.180374 7.697963 8.324469 1.781463 0.000000 8.648005 2.548821 5.313087 3.451786 4.038538 5.007751 2.105390 4.382690 3.937947 1.094910 2.714556 5.716204 4.897947 2.158666 4.184471 2.804736 4.208200 4.429170 4.468323 5.226265 4.841408 4.965021 6.510280 6.202640 6.906039 4.408345 4.554398 0.000000 8.580521 3.322975 4.250948 2.939038 2.512632 3.342205 2.151718 4.291286 4.416910 1.091136 2.707631 5.439769 4.866005 2.165610 3.118099 2.737585 4.139960 2.765524 2.934324 4.739710 5.192447 3.220220 6.108263 6.469551 6.838173 4.853878 5.252990 1.749231 0.000000 11.353994 2.740064 4.595242 2.687225 3.887388 4.842569 2.178578 3.258286 2.828856 3.485081 1.090921 3.632823 4.704895 4.748744 3.595245 6.011653 7.258682 5.149705 3.714137 7.897270 8.023391 5.589966 9.124607 9.235367 9.715244 2.302315 3.840312 3.727258 3.703908 0.000000 10.854761 3.362797 4.558054 2.927352 2.999885 3.401487 2.178177 4.118566 3.997837 2.749657 1.088081 4.745644 5.342498 4.192261 3.389863 5.135913 6.514822 4.028257 2.552017 7.092521 7.461980 4.177522 8.421328 8.738112 9.144776 3.837574 5.033930 3.030141 2.472289 1.771059 0.000000 10.940902 2.589141 5.562534 3.437404 4.378192 5.076976 2.138657 4.193177 3.430383 2.789068 1.092359 5.028710 5.360636 4.221655 4.395548 5.216622 6.598783 5.341270 4.245795 7.465705 7.259164 5.669377 8.753965 8.576993 9.230562 3.209458 4.269199 2.519626 3.074243 1.775830 1.765205 0.000000 10.265808 4.468035 2.501554 2.901597 4.286674 6.185980 4.285716 2.178744 3.483438 5.449153 4.885974 1.089556 2.749020 5.601150 2.950947 7.030142 7.556127 5.354689 4.964477 7.608868 8.298358 6.382781 8.379361 9.016446 9.038549 3.669665 3.992811 6.306457 5.779300 4.419445 5.280618 5.827844 0.000000 11.260200 3.826698 3.407801 2.697046 4.315466 5.918220 3.647029 2.172852 2.803735 5.080159 3.748090 1.092902 3.489228 5.680778 3.224799 7.161627 7.986697 5.624951 4.609205 8.283193 8.727238 6.438153 9.243413 9.647567 9.868732 2.476853 3.540405 5.745882 5.410139 3.002245 4.235164 4.619154 1.775799 0.000000 10.832715 4.066800 4.004754 3.440241 5.440114 7.335793 4.406185 2.147594 2.723790 5.754839 4.913237 1.094009 2.828381 5.990048 4.093232 7.515357 8.089122 6.596243 6.043650 8.397949 8.605296 7.624932 9.164582 9.357126 9.604701 2.727240 2.906108 6.383626 6.327395 4.285559 5.605547 5.631321 1.769154 1.771928 0.000000 7.255397 2.772641 3.623965 2.755546 4.552553 6.697313 3.258794 2.174608 2.685952 3.654088 4.696477 3.485284 1.091677 2.984854 3.416407 4.332388 4.552493 5.097028 5.711392 5.002840 4.881873 6.372739 5.692480 5.585590 5.941953 3.756316 2.665503 4.297768 4.484365 4.918941 5.361592 5.204337 3.783460 4.323124 3.780631 0.000000 8.461092 3.664174 3.936795 3.442378 5.458990 7.644118 4.281542 2.154473 2.814720 5.109277 5.454215 2.734692 1.093381 4.692826 4.075649 6.087101 6.272779 6.218274 6.509096 6.583413 6.547365 7.488065 7.128535 7.095145 7.357128 3.649138 2.522399 5.749581 5.886796 5.318037 6.193670 6.044984 2.987671 3.766574 2.582910 1.772484 0.000000 7.703646 3.936943 2.456673 2.789115 4.186610 6.399238 3.969383 2.181790 3.469775 4.542023 5.242085 2.839969 1.089312 3.987442 2.856304 5.274735 5.411196 4.755082 5.384924 5.429081 5.992885 6.074415 6.020631 6.538721 6.536748 4.316090 3.674371 5.428778 5.074437 5.276035 5.709538 6.020792 2.614931 3.803381 3.278425 1.775000 1.769962 0.000000 6.609502 2.667295 4.689469 3.343132 4.393891 6.084163 2.846072 3.739593 3.682221 2.160475 4.261024 5.258176 3.416348 1.093312 3.973143 2.163851 2.771046 4.575383 5.421522 3.759065 3.150531 5.618820 4.771559 4.303740 4.976616 4.633197 3.903972 2.480997 3.066177 4.978645 4.763096 4.433465 5.666462 5.753474 5.773795 2.467406 4.202882 3.871781 0.000000 6.519764 3.342467 3.323534 2.703050 3.019024 4.833071 2.827891 3.497331 4.085486 2.168726 4.232967 4.826635 3.210022 1.093699 2.729038 2.154371 2.714284 2.999703 4.240502 3.079417 3.698284 4.194945 4.220492 4.695790 4.891269 4.967551 4.589920 3.068713 2.560410 4.915928 4.426472 4.765281 4.938579 5.307900 5.577828 2.623446 4.235788 3.191958 1.751175 0.000000 6.543262 4.516391 6.249199 5.075269 5.124050 6.032385 4.229510 5.933199 5.815281 2.782267 5.199220 7.395873 5.807949 2.163891 5.393941 1.094811 2.144913 4.803128 5.871201 3.377117 2.681426 5.388969 4.551091 4.056535 4.800197 6.574907 6.180586 2.602313 3.063454 6.200031 5.321677 5.118227 7.752405 7.694312 8.055289 4.917999 6.672339 6.081716 2.496257 3.057371 0.000000 6.535669 4.920253 5.292109 4.651751 3.963901 4.700287 4.175438 5.772198 6.060410 2.738508 5.116421 7.080761 5.700815 2.160390 4.531364 1.094942 2.141801 3.299187 4.740661 2.673833 3.375089 3.825974 4.048162 4.546678 4.793286 6.786111 6.627872 3.113631 2.483251 6.095176 4.952112 5.345708 7.228043 7.339916 7.906461 5.016774 6.709072 5.690742 3.061779 2.516303 1.760649 0.000000 7.292920 5.316296 3.049701 3.736662 2.155655 3.318381 4.250243 4.905469 5.880697 3.650532 5.157824 5.741070 4.883072 3.289055 2.784986 3.527124 3.978230 1.077002 3.239143 3.531825 5.320021 2.242353 4.628326 6.116391 5.808840 6.519609 6.620374 4.638723 3.169431 5.787299 4.813014 5.917172 5.477032 6.009115 6.719500 4.736368 5.946318 4.389398 4.238591 2.544273 4.523650 2.984440 0.000000 11.174789 4.814380 3.652285 3.230100 2.146549 2.138947 3.498148 4.481156 5.036926 4.054445 2.982287 4.625571 5.635990 5.111094 2.841433 6.012531 7.183401 3.243283 1.077756 7.347148 8.346045 3.203546 8.596508 9.473008 9.565256 4.904915 6.118397 4.748363 3.479046 3.084194 2.208856 3.919883 4.730354 4.053727 5.658305 5.944722 6.529656 5.617077 5.866538 4.876645 6.522857 5.586385 4.217468 0.000000 4.875720 6.264871 5.113217 5.445777 4.603779 5.640592 5.616007 6.315604 7.054107 4.539461 6.808367 7.464449 5.761888 3.416321 4.911278 2.730659 2.153939 3.591038 5.697708 1.085314 3.388905 4.406728 2.141219 3.872217 3.376841 7.929205 7.498631 5.223183 4.382624 7.602127 6.670447 7.290433 7.285198 7.963148 8.259105 5.186561 6.700641 5.344367 4.086274 2.974263 3.702280 2.476627 2.645024 6.660924 0.000000 4.876396 5.502541 7.304883 6.325927 6.866075 8.179392 5.740043 6.696750 6.561621 4.625798 6.985833 8.202923 6.041914 3.440947 6.728853 2.736961 2.153464 6.538962 7.873954 3.388922 1.085297 7.394657 3.872876 2.141904 3.377449 7.513294 6.531137 4.511736 5.219239 7.833925 7.355142 6.907245 8.523779 8.768810 8.630925 4.975120 6.635955 6.328924 3.029679 4.041790 2.485374 3.703401 5.939481 8.507191 4.291532 0.000000 9.284543 6.981060 5.083070 5.515565 3.246269 2.156262 5.643806 6.944029 7.707072 4.930447 5.899193 7.602200 7.329216 5.187711 4.604551 5.014531 5.780244 2.200582 3.176276 5.424208 7.168212 1.079180 6.561148 8.076618 7.795673 8.075661 8.619646 5.633479 3.943653 6.596314 5.093787 6.531878 7.400902 7.513789 8.673191 7.216268 8.411658 6.945554 6.275251 4.872254 5.679273 4.024085 2.762831 4.191697 4.440511 7.678712 0.000000 2.872919 8.059856 6.713842 7.349873 6.805781 7.977592 7.683065 7.877703 8.683787 6.719970 9.021002 8.964009 6.917143 5.355826 6.831216 4.685242 3.417546 5.841135 7.994812 2.157803 3.870686 6.699306 1.083080 3.405888 2.153566 9.672542 8.896629 7.346512 6.750055 9.739427 9.005068 9.496328 8.660581 9.660072 9.597929 6.322141 7.625689 6.373483 5.654833 4.862529 5.492830 4.747557 4.793440 8.933623 2.471832 4.955938 6.636378 0.000000 2.872587 7.482858 8.505926 8.025868 8.504123 9.939514 7.775312 8.188130 8.289318 6.779422 9.156857 9.589886 7.153655 5.372265 8.238375 4.689143 3.417142 8.002267 9.670192 3.870041 2.158080 8.955710 3.405792 1.083107 2.153249 9.335360 8.097915 6.858858 7.322419 9.922776 9.525018 9.205893 9.728355 10.336553 9.921536 6.150761 7.570120 7.221399 4.945183 5.581556 4.757184 5.489430 7.163025 10.386306 4.955304 2.472686 9.129698 4.298260 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3113884 0.1083480 0.0973800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.21D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.43D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78277458780 -1513.78277459 1 1.508080717739e+03 -8.358361987086e+03 2.929295824212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1752S Sun Dec 5 07:07:05 2021 GINC-BELVIS6 PAULAPLA 05-Dec-2021 0 Wavefunction oxpoconazole CONF84 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7827746 RMSD=4.597e-09 Dipole=1.8769888,1.7241409,0.7816596 Quadrupole=12.0073009,-10.6792457,-1.3280552,11.7753849,-5.2394593,5.3875117 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.561268041 2.6235137466 -2.4313738237 0 2.8556638679 1.3965787563 0.9777520457 0 1.7986617298 -2.0860092287 -1.6271571328 0 2.5282738522 -0.6187954318 -0.0377044454 0 1.2756618913 -2.5464952302 0.5564299189 0 1.0301436484 -4.1273079201 2.0929350366 0 2.4445902793 0.0698372364 1.3113865219 0 3.2544742963 0.2544908335 -1.0252513192 0 3.8270792281 1.3038112922 -0.0633934294 0 1.0323283843 0.1708810961 1.8929140333 0 3.4284438198 -0.5255982127 2.3198499308 0 4.369123712 -0.495981595 -1.7525911734 0 2.2719418205 0.9153435446 -2.0013344307 0 -0.0316215901 0.70972422 0.9378772433 0 1.8933581077 -1.7227105207 -0.4615533699 0 -1.4257899257 0.7263692101 1.5888122927 0 -2.4879749923 1.1955179518 0.6245973573 0 -0.0774487114 -2.8434596036 0.6025735134 0 1.8968568745 -3.3693108927 1.4601659768 0 -3.1400423688 0.2873429257 -0.2174075922 0 -2.8038607362 2.5532462325 0.5041789536 0 -0.2082326482 -3.7986592785 1.5702820015 0 -4.0809225135 0.7118675732 -1.1538997625 0 -3.741790187 3.0006053482 -0.4251326323 0 -4.368331557 2.0693633063 -1.245950783 0 4.80023732 0.9972082793 0.3359501219 0 3.9221829362 2.28514747 -0.5265130331 0 1.1209511106 0.8351488769 2.7587788121 0 0.7353645017 -0.8036017953 2.2837753212 0 4.4143178078 -0.6703328046 1.8757640441 0 3.0756162636 -1.4796444583 2.7061515343 0 3.5175826105 0.1683079423 3.158775653 0 3.9693379185 -1.1910483372 -2.4902803345 0 4.9924957514 -1.049405588 -1.0457920144 0 5.0022393601 0.2287394326 -2.2729750296 0 1.544713124 1.5252726423 -1.4619990082 0 2.8294590689 1.5639298606 -2.6825042825 0 1.7400303103 0.1718046342 -2.5936357094 0 0.2327114114 1.7213709862 0.6184546502 0 -0.0762528138 0.1011369621 0.0302393515 0 -1.4075504589 1.3778029296 2.4685356111 0 -1.6681022157 -0.2816476237 1.9410700885 0 -0.7879562276 -2.340779324 -0.0317958614 0 2.9675955969 -3.3783415767 1.582618499 0 -2.9143544226 -0.7715865597 -0.1423153046 0 -2.3126705457 3.2775216225 1.1460724617 0 -1.114700056 -4.2674489461 1.9212571398 0 -4.5811270397 -0.0015359302 -1.7972609383 0 -3.98015095 4.0540270635 -0.5064181429 Gaussian 16 5-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF84/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxpoconazole CONF84 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.2687634236 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634677676 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.163637 0.000000 8.774676 4.475626 0.000000 9.037860 2.280366 2.282851 0.000000 9.077421 4.268694 2.292080 2.374460 0.000000 10.463731 5.923637 4.312378 4.369631 2.218129 0.000000 9.199092 1.428473 3.701343 1.516992 2.963368 4.497500 0.000000 9.236166 2.339965 2.821280 1.505073 3.776630 5.819871 2.479896 0.000000 9.771899 1.426968 4.248614 2.320339 4.660340 6.478399 2.307377 1.534314 0.000000 8.257747 2.380002 4.251085 2.566852 3.038015 4.302841 1.530643 3.668871 3.594621 0.000000 10.644527 2.413311 4.546420 2.525283 3.439207 4.333087 1.529546 3.439260 3.030759 2.531546 0.000000 10.430948 3.650633 3.025094 2.518858 4.371006 6.254869 3.662231 1.527964 2.527144 4.986844 4.179777 0.000000 8.028820 3.073642 3.061392 2.505021 4.418038 6.613126 3.423275 1.534547 2.514950 4.154039 4.699622 2.540056 0.000000 6.752143 2.968127 4.212537 3.044633 3.529512 5.085114 2.584684 3.854807 4.030515 1.527886 3.925293 5.297066 3.740007 0.000000 8.851063 3.567576 1.224576 1.342160 1.447916 3.612844 2.580775 2.465708 3.613536 3.141748 3.394962 3.049764 3.077918 3.403042 0.000000 6.071510 4.376462 5.352478 4.482147 4.367528 5.462960 3.935460 5.381531 5.536773 2.538383 5.066105 6.800010 5.157333 1.538733 4.606380 0.000000 4.563251 5.359069 5.849280 5.375233 5.307756 6.547186 5.105785 6.048409 6.353343 3.879567 6.390629 7.451980 5.443420 2.523452 5.375115 1.509320 0.000000 8.316544 5.169317 3.010850 3.485524 1.386083 2.257478 3.917958 4.832062 5.734868 3.461623 4.540132 5.552428 5.140873 3.569264 2.504501 3.941366 4.703665 0.000000 10.328681 4.885257 3.344857 3.194940 1.371002 1.313830 3.485669 4.599170 5.280631 3.669828 3.342382 4.968897 5.520954 4.542064 2.530674 5.275522 6.384559 2.215822 0.000000 4.027614 6.213478 5.657826 5.743099 5.303575 6.497482 5.794190 6.445427 7.042564 4.677146 7.088269 7.704412 5.732918 3.342958 5.425407 2.528604 1.399624 4.455757 6.446373 0.000000 4.028114 5.795892 6.873754 6.227933 6.530896 7.864702 5.862179 6.657842 6.771454 4.724468 7.184536 8.114340 5.892715 3.357377 6.424975 2.532388 1.399182 6.047102 7.621505 2.401671 0.000000 9.268902 6.060450 4.145409 4.492841 2.190378 1.383746 4.697846 5.929179 6.707298 4.171371 4.949767 6.549913 6.413231 4.555947 3.585331 4.686008 5.570759 1.366005 2.151248 5.337299 6.944103 0.000000 2.734548 7.288964 6.528522 6.833596 6.498858 7.751294 7.005152 7.350768 8.004754 5.976711 8.365933 8.556904 6.412366 4.557672 6.488339 3.817382 2.436073 5.635011 7.695661 1.393734 2.787613 6.539399 0.000000 2.734539 6.933065 7.616766 7.250094 7.543780 8.939752 7.062309 7.539828 7.765163 6.014390 8.448745 8.931696 6.557263 4.568510 7.352954 3.819945 2.435637 6.974000 8.713468 2.786942 1.394081 7.918188 2.425785 0.000000 1.770708 7.588386 7.446089 7.499948 7.510618 8.870763 7.546786 7.838982 8.315604 6.528693 8.957593 9.120351 6.782005 5.042299 7.362327 4.300938 2.792543 6.779716 8.726674 2.396287 2.396803 7.724719 1.390637 1.390506 0.000000 10.847292 2.086330 4.729638 2.812988 5.002907 6.600096 2.713036 2.189494 1.095681 4.159819 2.852475 2.603359 3.444108 4.877686 4.060039 6.356605 7.296621 6.213987 5.362832 7.991130 7.763495 7.043344 9.009776 8.806763 9.365606 0.000000 9.678782 2.046908 4.982747 3.258036 5.614411 7.506330 3.235545 2.195026 1.089287 4.321459 4.030614 3.072084 2.602836 4.500996 4.492580 5.958624 6.603217 6.601098 6.326274 7.345869 6.809836 7.646541 8.180374 7.697963 8.324469 1.781463 0.000000 8.648005 2.548821 5.313087 3.451786 4.038538 5.007751 2.105390 4.382690 3.937947 1.094910 2.714556 5.716204 4.897947 2.158666 4.184471 2.804736 4.208200 4.429170 4.468323 5.226265 4.841408 4.965021 6.510280 6.202640 6.906039 4.408345 4.554398 0.000000 8.580521 3.322975 4.250948 2.939038 2.512632 3.342205 2.151718 4.291286 4.416910 1.091136 2.707631 5.439769 4.866005 2.165610 3.118099 2.737585 4.139960 2.765524 2.934324 4.739710 5.192447 3.220220 6.108263 6.469551 6.838173 4.853878 5.252990 1.749231 0.000000 11.353994 2.740064 4.595242 2.687225 3.887388 4.842569 2.178578 3.258286 2.828856 3.485081 1.090921 3.632823 4.704895 4.748744 3.595245 6.011653 7.258682 5.149705 3.714137 7.897270 8.023391 5.589966 9.124607 9.235367 9.715244 2.302315 3.840312 3.727258 3.703908 0.000000 10.854761 3.362797 4.558054 2.927352 2.999885 3.401487 2.178177 4.118566 3.997837 2.749657 1.088081 4.745644 5.342498 4.192261 3.389863 5.135913 6.514822 4.028257 2.552017 7.092521 7.461980 4.177522 8.421328 8.738112 9.144776 3.837574 5.033930 3.030141 2.472289 1.771059 0.000000 10.940902 2.589141 5.562534 3.437404 4.378192 5.076976 2.138657 4.193177 3.430383 2.789068 1.092359 5.028710 5.360636 4.221655 4.395548 5.216622 6.598783 5.341270 4.245795 7.465705 7.259164 5.669377 8.753965 8.576993 9.230562 3.209458 4.269199 2.519626 3.074243 1.775830 1.765205 0.000000 10.265808 4.468035 2.501554 2.901597 4.286674 6.185980 4.285716 2.178744 3.483438 5.449153 4.885974 1.089556 2.749020 5.601150 2.950947 7.030142 7.556127 5.354689 4.964477 7.608868 8.298358 6.382781 8.379361 9.016446 9.038549 3.669665 3.992811 6.306457 5.779300 4.419445 5.280618 5.827844 0.000000 11.260200 3.826698 3.407801 2.697046 4.315466 5.918220 3.647029 2.172852 2.803735 5.080159 3.748090 1.092902 3.489228 5.680778 3.224799 7.161627 7.986697 5.624951 4.609205 8.283193 8.727238 6.438153 9.243413 9.647567 9.868732 2.476853 3.540405 5.745882 5.410139 3.002245 4.235164 4.619154 1.775799 0.000000 10.832715 4.066800 4.004754 3.440241 5.440114 7.335793 4.406185 2.147594 2.723790 5.754839 4.913237 1.094009 2.828381 5.990048 4.093232 7.515357 8.089122 6.596243 6.043650 8.397949 8.605296 7.624932 9.164582 9.357126 9.604701 2.727240 2.906108 6.383626 6.327395 4.285559 5.605547 5.631321 1.769154 1.771928 0.000000 7.255397 2.772641 3.623965 2.755546 4.552553 6.697313 3.258794 2.174608 2.685952 3.654088 4.696477 3.485284 1.091677 2.984854 3.416407 4.332388 4.552493 5.097028 5.711392 5.002840 4.881873 6.372739 5.692480 5.585590 5.941953 3.756316 2.665503 4.297768 4.484365 4.918941 5.361592 5.204337 3.783460 4.323124 3.780631 0.000000 8.461092 3.664174 3.936795 3.442378 5.458990 7.644118 4.281542 2.154473 2.814720 5.109277 5.454215 2.734692 1.093381 4.692826 4.075649 6.087101 6.272779 6.218274 6.509096 6.583413 6.547365 7.488065 7.128535 7.095145 7.357128 3.649138 2.522399 5.749581 5.886796 5.318037 6.193670 6.044984 2.987671 3.766574 2.582910 1.772484 0.000000 7.703646 3.936943 2.456673 2.789115 4.186610 6.399238 3.969383 2.181790 3.469775 4.542023 5.242085 2.839969 1.089312 3.987442 2.856304 5.274735 5.411196 4.755082 5.384924 5.429081 5.992885 6.074415 6.020631 6.538721 6.536748 4.316090 3.674371 5.428778 5.074437 5.276035 5.709538 6.020792 2.614931 3.803381 3.278425 1.775000 1.769962 0.000000 6.609502 2.667295 4.689469 3.343132 4.393891 6.084163 2.846072 3.739593 3.682221 2.160475 4.261024 5.258176 3.416348 1.093312 3.973143 2.163851 2.771046 4.575383 5.421522 3.759065 3.150531 5.618820 4.771559 4.303740 4.976616 4.633197 3.903972 2.480997 3.066177 4.978645 4.763096 4.433465 5.666462 5.753474 5.773795 2.467406 4.202882 3.871781 0.000000 6.519764 3.342467 3.323534 2.703050 3.019024 4.833071 2.827891 3.497331 4.085486 2.168726 4.232967 4.826635 3.210022 1.093699 2.729038 2.154371 2.714284 2.999703 4.240502 3.079417 3.698284 4.194945 4.220492 4.695790 4.891269 4.967551 4.589920 3.068713 2.560410 4.915928 4.426472 4.765281 4.938579 5.307900 5.577828 2.623446 4.235788 3.191958 1.751175 0.000000 6.543262 4.516391 6.249199 5.075269 5.124050 6.032385 4.229510 5.933199 5.815281 2.782267 5.199220 7.395873 5.807949 2.163891 5.393941 1.094811 2.144913 4.803128 5.871201 3.377117 2.681426 5.388969 4.551091 4.056535 4.800197 6.574907 6.180586 2.602313 3.063454 6.200031 5.321677 5.118227 7.752405 7.694312 8.055289 4.917999 6.672339 6.081716 2.496257 3.057371 0.000000 6.535669 4.920253 5.292109 4.651751 3.963901 4.700287 4.175438 5.772198 6.060410 2.738508 5.116421 7.080761 5.700815 2.160390 4.531364 1.094942 2.141801 3.299187 4.740661 2.673833 3.375089 3.825974 4.048162 4.546678 4.793286 6.786111 6.627872 3.113631 2.483251 6.095176 4.952112 5.345708 7.228043 7.339916 7.906461 5.016774 6.709072 5.690742 3.061779 2.516303 1.760649 0.000000 7.292920 5.316296 3.049701 3.736662 2.155655 3.318381 4.250243 4.905469 5.880697 3.650532 5.157824 5.741070 4.883072 3.289055 2.784986 3.527124 3.978230 1.077002 3.239143 3.531825 5.320021 2.242353 4.628326 6.116391 5.808840 6.519609 6.620374 4.638723 3.169431 5.787299 4.813014 5.917172 5.477032 6.009115 6.719500 4.736368 5.946318 4.389398 4.238591 2.544273 4.523650 2.984440 0.000000 11.174789 4.814380 3.652285 3.230100 2.146549 2.138947 3.498148 4.481156 5.036926 4.054445 2.982287 4.625571 5.635990 5.111094 2.841433 6.012531 7.183401 3.243283 1.077756 7.347148 8.346045 3.203546 8.596508 9.473008 9.565256 4.904915 6.118397 4.748363 3.479046 3.084194 2.208856 3.919883 4.730354 4.053727 5.658305 5.944722 6.529656 5.617077 5.866538 4.876645 6.522857 5.586385 4.217468 0.000000 4.875720 6.264871 5.113217 5.445777 4.603779 5.640592 5.616007 6.315604 7.054107 4.539461 6.808367 7.464449 5.761888 3.416321 4.911278 2.730659 2.153939 3.591038 5.697708 1.085314 3.388905 4.406728 2.141219 3.872217 3.376841 7.929205 7.498631 5.223183 4.382624 7.602127 6.670447 7.290433 7.285198 7.963148 8.259105 5.186561 6.700641 5.344367 4.086274 2.974263 3.702280 2.476627 2.645024 6.660924 0.000000 4.876396 5.502541 7.304883 6.325927 6.866075 8.179392 5.740043 6.696750 6.561621 4.625798 6.985833 8.202923 6.041914 3.440947 6.728853 2.736961 2.153464 6.538962 7.873954 3.388922 1.085297 7.394657 3.872876 2.141904 3.377449 7.513294 6.531137 4.511736 5.219239 7.833925 7.355142 6.907245 8.523779 8.768810 8.630925 4.975120 6.635955 6.328924 3.029679 4.041790 2.485374 3.703401 5.939481 8.507191 4.291532 0.000000 9.284543 6.981060 5.083070 5.515565 3.246269 2.156262 5.643806 6.944029 7.707072 4.930447 5.899193 7.602200 7.329216 5.187711 4.604551 5.014531 5.780244 2.200582 3.176276 5.424208 7.168212 1.079180 6.561148 8.076618 7.795673 8.075661 8.619646 5.633479 3.943653 6.596314 5.093787 6.531878 7.400902 7.513789 8.673191 7.216268 8.411658 6.945554 6.275251 4.872254 5.679273 4.024085 2.762831 4.191697 4.440511 7.678712 0.000000 2.872919 8.059856 6.713842 7.349873 6.805781 7.977592 7.683065 7.877703 8.683787 6.719970 9.021002 8.964009 6.917143 5.355826 6.831216 4.685242 3.417546 5.841135 7.994812 2.157803 3.870686 6.699306 1.083080 3.405888 2.153566 9.672542 8.896629 7.346512 6.750055 9.739427 9.005068 9.496328 8.660581 9.660072 9.597929 6.322141 7.625689 6.373483 5.654833 4.862529 5.492830 4.747557 4.793440 8.933623 2.471832 4.955938 6.636378 0.000000 2.872587 7.482858 8.505926 8.025868 8.504123 9.939514 7.775312 8.188130 8.289318 6.779422 9.156857 9.589886 7.153655 5.372265 8.238375 4.689143 3.417142 8.002267 9.670192 3.870041 2.158080 8.955710 3.405792 1.083107 2.153249 9.335360 8.097915 6.858858 7.322419 9.922776 9.525018 9.205893 9.728355 10.336553 9.921536 6.150761 7.570120 7.221399 4.945183 5.581556 4.757184 5.489430 7.163025 10.386306 4.955304 2.472686 9.129698 4.298260 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3113884 0.1083480 0.0973800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.21D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.43D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78277458780 -1513.78277459 1 1.508080717739e+03 -8.358361987086e+03 2.929295824212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0913 243.52 0.0096 0.000 94 98 0.35098 95 97 0.24421 96 97 0.55381 -1513.59567238 2 Singlet-A 5.3840 230.28 0.0293 0.000 95 98 0.10158 95 99 0.58151 95 101 -0.12700 96 99 -0.32468 3 Singlet-A 5.5712 222.54 0.0130 0.000 95 97 0.61100 96 97 -0.29258 96 98 -0.17604 4 Singlet-A 5.5950 221.60 0.1923 0.000 94 97 -0.23734 95 97 0.17673 96 98 0.62733 5 Singlet-A 5.6522 219.36 0.0147 0.000 94 97 -0.10055 95 98 0.67946 6 Singlet-A 5.6911 217.86 0.0015 0.000 89 99 0.14569 91 99 0.41296 92 99 -0.26022 93 99 -0.19815 95 99 0.23033 96 99 0.32322 7 Singlet-A 5.7107 217.11 0.0032 0.000 91 99 -0.30638 92 99 0.16184 93 99 0.10025 95 99 0.25651 96 99 0.52027 8 Singlet-A 5.8128 213.30 0.0009 0.000 95 100 0.21370 95 102 0.15187 96 100 0.48679 96 101 0.20256 96 102 0.32592 9 Singlet-A 6.0775 204.01 0.0032 0.000 95 102 -0.12671 95 103 0.19845 96 100 0.36539 96 101 -0.27007 96 102 -0.28461 96 103 0.36560 10 Singlet-A 6.1124 202.84 0.0275 0.000 95 100 0.49754 95 101 -0.27269 95 103 -0.10358 95 104 0.18067 95 105 0.15493 96 100 -0.15542 96 103 0.17256 PT72544.200S Sun Dec 5 07:57:51 2021 GINC-BELVIS6 PAULAPLA 05-Dec-2021 0 Electronic spectrum oxpoconazole CONF84 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7827746 RMSD=4.347e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.561268041 2.6235137466 -2.4313738237 0 2.8556638679 1.3965787563 0.9777520457 0 1.7986617298 -2.0860092287 -1.6271571328 0 2.5282738522 -0.6187954318 -0.0377044454 0 1.2756618913 -2.5464952302 0.5564299189 0 1.0301436484 -4.1273079201 2.0929350366 0 2.4445902793 0.0698372364 1.3113865219 0 3.2544742963 0.2544908335 -1.0252513192 0 3.8270792281 1.3038112922 -0.0633934294 0 1.0323283843 0.1708810961 1.8929140333 0 3.4284438198 -0.5255982127 2.3198499308 0 4.369123712 -0.495981595 -1.7525911734 0 2.2719418205 0.9153435446 -2.0013344307 0 -0.0316215901 0.70972422 0.9378772433 0 1.8933581077 -1.7227105207 -0.4615533699 0 -1.4257899257 0.7263692101 1.5888122927 0 -2.4879749923 1.1955179518 0.6245973573 0 -0.0774487114 -2.8434596036 0.6025735134 0 1.8968568745 -3.3693108927 1.4601659768 0 -3.1400423688 0.2873429257 -0.2174075922 0 -2.8038607362 2.5532462325 0.5041789536 0 -0.2082326482 -3.7986592785 1.5702820015 0 -4.0809225135 0.7118675732 -1.1538997625 0 -3.741790187 3.0006053482 -0.4251326323 0 -4.368331557 2.0693633063 -1.245950783 0 4.80023732 0.9972082793 0.3359501219 0 3.9221829362 2.28514747 -0.5265130331 0 1.1209511106 0.8351488769 2.7587788121 0 0.7353645017 -0.8036017953 2.2837753212 0 4.4143178078 -0.6703328046 1.8757640441 0 3.0756162636 -1.4796444583 2.7061515343 0 3.5175826105 0.1683079423 3.158775653 0 3.9693379185 -1.1910483372 -2.4902803345 0 4.9924957514 -1.049405588 -1.0457920144 0 5.0022393601 0.2287394326 -2.2729750296 0 1.544713124 1.5252726423 -1.4619990082 0 2.8294590689 1.5639298606 -2.6825042825 0 1.7400303103 0.1718046342 -2.5936357094 0 0.2327114114 1.7213709862 0.6184546502 0 -0.0762528138 0.1011369621 0.0302393515 0 -1.4075504589 1.3778029296 2.4685356111 0 -1.6681022157 -0.2816476237 1.9410700885 0 -0.7879562276 -2.340779324 -0.0317958614 0 2.9675955969 -3.3783415767 1.582618499 0 -2.9143544226 -0.7715865597 -0.1423153046 0 -2.3126705457 3.2775216225 1.1460724617 0 -1.114700056 -4.2674489461 1.9212571398 0 -4.5811270397 -0.0015359302 -1.7972609383 0 -3.98015095 4.0540270635 -0.5064181429 Gaussian 16 5-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF84/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF84 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1199 A 1199 1731 1349 96 96 2407.2687634236 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0634677676 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.163637 0.000000 8.774676 4.475626 0.000000 9.037860 2.280366 2.282851 0.000000 9.077421 4.268694 2.292080 2.374460 0.000000 10.463731 5.923637 4.312378 4.369631 2.218129 0.000000 9.199092 1.428473 3.701343 1.516992 2.963368 4.497500 0.000000 9.236166 2.339965 2.821280 1.505073 3.776630 5.819871 2.479896 0.000000 9.771899 1.426968 4.248614 2.320339 4.660340 6.478399 2.307377 1.534314 0.000000 8.257747 2.380002 4.251085 2.566852 3.038015 4.302841 1.530643 3.668871 3.594621 0.000000 10.644527 2.413311 4.546420 2.525283 3.439207 4.333087 1.529546 3.439260 3.030759 2.531546 0.000000 10.430948 3.650633 3.025094 2.518858 4.371006 6.254869 3.662231 1.527964 2.527144 4.986844 4.179777 0.000000 8.028820 3.073642 3.061392 2.505021 4.418038 6.613126 3.423275 1.534547 2.514950 4.154039 4.699622 2.540056 0.000000 6.752143 2.968127 4.212537 3.044633 3.529512 5.085114 2.584684 3.854807 4.030515 1.527886 3.925293 5.297066 3.740007 0.000000 8.851063 3.567576 1.224576 1.342160 1.447916 3.612844 2.580775 2.465708 3.613536 3.141748 3.394962 3.049764 3.077918 3.403042 0.000000 6.071510 4.376462 5.352478 4.482147 4.367528 5.462960 3.935460 5.381531 5.536773 2.538383 5.066105 6.800010 5.157333 1.538733 4.606380 0.000000 4.563251 5.359069 5.849280 5.375233 5.307756 6.547186 5.105785 6.048409 6.353343 3.879567 6.390629 7.451980 5.443420 2.523452 5.375115 1.509320 0.000000 8.316544 5.169317 3.010850 3.485524 1.386083 2.257478 3.917958 4.832062 5.734868 3.461623 4.540132 5.552428 5.140873 3.569264 2.504501 3.941366 4.703665 0.000000 10.328681 4.885257 3.344857 3.194940 1.371002 1.313830 3.485669 4.599170 5.280631 3.669828 3.342382 4.968897 5.520954 4.542064 2.530674 5.275522 6.384559 2.215822 0.000000 4.027614 6.213478 5.657826 5.743099 5.303575 6.497482 5.794190 6.445427 7.042564 4.677146 7.088269 7.704412 5.732918 3.342958 5.425407 2.528604 1.399624 4.455757 6.446373 0.000000 4.028114 5.795892 6.873754 6.227933 6.530896 7.864702 5.862179 6.657842 6.771454 4.724468 7.184536 8.114340 5.892715 3.357377 6.424975 2.532388 1.399182 6.047102 7.621505 2.401671 0.000000 9.268902 6.060450 4.145409 4.492841 2.190378 1.383746 4.697846 5.929179 6.707298 4.171371 4.949767 6.549913 6.413231 4.555947 3.585331 4.686008 5.570759 1.366005 2.151248 5.337299 6.944103 0.000000 2.734548 7.288964 6.528522 6.833596 6.498858 7.751294 7.005152 7.350768 8.004754 5.976711 8.365933 8.556904 6.412366 4.557672 6.488339 3.817382 2.436073 5.635011 7.695661 1.393734 2.787613 6.539399 0.000000 2.734539 6.933065 7.616766 7.250094 7.543780 8.939752 7.062309 7.539828 7.765163 6.014390 8.448745 8.931696 6.557263 4.568510 7.352954 3.819945 2.435637 6.974000 8.713468 2.786942 1.394081 7.918188 2.425785 0.000000 1.770708 7.588386 7.446089 7.499948 7.510618 8.870763 7.546786 7.838982 8.315604 6.528693 8.957593 9.120351 6.782005 5.042299 7.362327 4.300938 2.792543 6.779716 8.726674 2.396287 2.396803 7.724719 1.390637 1.390506 0.000000 10.847292 2.086330 4.729638 2.812988 5.002907 6.600096 2.713036 2.189494 1.095681 4.159819 2.852475 2.603359 3.444108 4.877686 4.060039 6.356605 7.296621 6.213987 5.362832 7.991130 7.763495 7.043344 9.009776 8.806763 9.365606 0.000000 9.678782 2.046908 4.982747 3.258036 5.614411 7.506330 3.235545 2.195026 1.089287 4.321459 4.030614 3.072084 2.602836 4.500996 4.492580 5.958624 6.603217 6.601098 6.326274 7.345869 6.809836 7.646541 8.180374 7.697963 8.324469 1.781463 0.000000 8.648005 2.548821 5.313087 3.451786 4.038538 5.007751 2.105390 4.382690 3.937947 1.094910 2.714556 5.716204 4.897947 2.158666 4.184471 2.804736 4.208200 4.429170 4.468323 5.226265 4.841408 4.965021 6.510280 6.202640 6.906039 4.408345 4.554398 0.000000 8.580521 3.322975 4.250948 2.939038 2.512632 3.342205 2.151718 4.291286 4.416910 1.091136 2.707631 5.439769 4.866005 2.165610 3.118099 2.737585 4.139960 2.765524 2.934324 4.739710 5.192447 3.220220 6.108263 6.469551 6.838173 4.853878 5.252990 1.749231 0.000000 11.353994 2.740064 4.595242 2.687225 3.887388 4.842569 2.178578 3.258286 2.828856 3.485081 1.090921 3.632823 4.704895 4.748744 3.595245 6.011653 7.258682 5.149705 3.714137 7.897270 8.023391 5.589966 9.124607 9.235367 9.715244 2.302315 3.840312 3.727258 3.703908 0.000000 10.854761 3.362797 4.558054 2.927352 2.999885 3.401487 2.178177 4.118566 3.997837 2.749657 1.088081 4.745644 5.342498 4.192261 3.389863 5.135913 6.514822 4.028257 2.552017 7.092521 7.461980 4.177522 8.421328 8.738112 9.144776 3.837574 5.033930 3.030141 2.472289 1.771059 0.000000 10.940902 2.589141 5.562534 3.437404 4.378192 5.076976 2.138657 4.193177 3.430383 2.789068 1.092359 5.028710 5.360636 4.221655 4.395548 5.216622 6.598783 5.341270 4.245795 7.465705 7.259164 5.669377 8.753965 8.576993 9.230562 3.209458 4.269199 2.519626 3.074243 1.775830 1.765205 0.000000 10.265808 4.468035 2.501554 2.901597 4.286674 6.185980 4.285716 2.178744 3.483438 5.449153 4.885974 1.089556 2.749020 5.601150 2.950947 7.030142 7.556127 5.354689 4.964477 7.608868 8.298358 6.382781 8.379361 9.016446 9.038549 3.669665 3.992811 6.306457 5.779300 4.419445 5.280618 5.827844 0.000000 11.260200 3.826698 3.407801 2.697046 4.315466 5.918220 3.647029 2.172852 2.803735 5.080159 3.748090 1.092902 3.489228 5.680778 3.224799 7.161627 7.986697 5.624951 4.609205 8.283193 8.727238 6.438153 9.243413 9.647567 9.868732 2.476853 3.540405 5.745882 5.410139 3.002245 4.235164 4.619154 1.775799 0.000000 10.832715 4.066800 4.004754 3.440241 5.440114 7.335793 4.406185 2.147594 2.723790 5.754839 4.913237 1.094009 2.828381 5.990048 4.093232 7.515357 8.089122 6.596243 6.043650 8.397949 8.605296 7.624932 9.164582 9.357126 9.604701 2.727240 2.906108 6.383626 6.327395 4.285559 5.605547 5.631321 1.769154 1.771928 0.000000 7.255397 2.772641 3.623965 2.755546 4.552553 6.697313 3.258794 2.174608 2.685952 3.654088 4.696477 3.485284 1.091677 2.984854 3.416407 4.332388 4.552493 5.097028 5.711392 5.002840 4.881873 6.372739 5.692480 5.585590 5.941953 3.756316 2.665503 4.297768 4.484365 4.918941 5.361592 5.204337 3.783460 4.323124 3.780631 0.000000 8.461092 3.664174 3.936795 3.442378 5.458990 7.644118 4.281542 2.154473 2.814720 5.109277 5.454215 2.734692 1.093381 4.692826 4.075649 6.087101 6.272779 6.218274 6.509096 6.583413 6.547365 7.488065 7.128535 7.095145 7.357128 3.649138 2.522399 5.749581 5.886796 5.318037 6.193670 6.044984 2.987671 3.766574 2.582910 1.772484 0.000000 7.703646 3.936943 2.456673 2.789115 4.186610 6.399238 3.969383 2.181790 3.469775 4.542023 5.242085 2.839969 1.089312 3.987442 2.856304 5.274735 5.411196 4.755082 5.384924 5.429081 5.992885 6.074415 6.020631 6.538721 6.536748 4.316090 3.674371 5.428778 5.074437 5.276035 5.709538 6.020792 2.614931 3.803381 3.278425 1.775000 1.769962 0.000000 6.609502 2.667295 4.689469 3.343132 4.393891 6.084163 2.846072 3.739593 3.682221 2.160475 4.261024 5.258176 3.416348 1.093312 3.973143 2.163851 2.771046 4.575383 5.421522 3.759065 3.150531 5.618820 4.771559 4.303740 4.976616 4.633197 3.903972 2.480997 3.066177 4.978645 4.763096 4.433465 5.666462 5.753474 5.773795 2.467406 4.202882 3.871781 0.000000 6.519764 3.342467 3.323534 2.703050 3.019024 4.833071 2.827891 3.497331 4.085486 2.168726 4.232967 4.826635 3.210022 1.093699 2.729038 2.154371 2.714284 2.999703 4.240502 3.079417 3.698284 4.194945 4.220492 4.695790 4.891269 4.967551 4.589920 3.068713 2.560410 4.915928 4.426472 4.765281 4.938579 5.307900 5.577828 2.623446 4.235788 3.191958 1.751175 0.000000 6.543262 4.516391 6.249199 5.075269 5.124050 6.032385 4.229510 5.933199 5.815281 2.782267 5.199220 7.395873 5.807949 2.163891 5.393941 1.094811 2.144913 4.803128 5.871201 3.377117 2.681426 5.388969 4.551091 4.056535 4.800197 6.574907 6.180586 2.602313 3.063454 6.200031 5.321677 5.118227 7.752405 7.694312 8.055289 4.917999 6.672339 6.081716 2.496257 3.057371 0.000000 6.535669 4.920253 5.292109 4.651751 3.963901 4.700287 4.175438 5.772198 6.060410 2.738508 5.116421 7.080761 5.700815 2.160390 4.531364 1.094942 2.141801 3.299187 4.740661 2.673833 3.375089 3.825974 4.048162 4.546678 4.793286 6.786111 6.627872 3.113631 2.483251 6.095176 4.952112 5.345708 7.228043 7.339916 7.906461 5.016774 6.709072 5.690742 3.061779 2.516303 1.760649 0.000000 7.292920 5.316296 3.049701 3.736662 2.155655 3.318381 4.250243 4.905469 5.880697 3.650532 5.157824 5.741070 4.883072 3.289055 2.784986 3.527124 3.978230 1.077002 3.239143 3.531825 5.320021 2.242353 4.628326 6.116391 5.808840 6.519609 6.620374 4.638723 3.169431 5.787299 4.813014 5.917172 5.477032 6.009115 6.719500 4.736368 5.946318 4.389398 4.238591 2.544273 4.523650 2.984440 0.000000 11.174789 4.814380 3.652285 3.230100 2.146549 2.138947 3.498148 4.481156 5.036926 4.054445 2.982287 4.625571 5.635990 5.111094 2.841433 6.012531 7.183401 3.243283 1.077756 7.347148 8.346045 3.203546 8.596508 9.473008 9.565256 4.904915 6.118397 4.748363 3.479046 3.084194 2.208856 3.919883 4.730354 4.053727 5.658305 5.944722 6.529656 5.617077 5.866538 4.876645 6.522857 5.586385 4.217468 0.000000 4.875720 6.264871 5.113217 5.445777 4.603779 5.640592 5.616007 6.315604 7.054107 4.539461 6.808367 7.464449 5.761888 3.416321 4.911278 2.730659 2.153939 3.591038 5.697708 1.085314 3.388905 4.406728 2.141219 3.872217 3.376841 7.929205 7.498631 5.223183 4.382624 7.602127 6.670447 7.290433 7.285198 7.963148 8.259105 5.186561 6.700641 5.344367 4.086274 2.974263 3.702280 2.476627 2.645024 6.660924 0.000000 4.876396 5.502541 7.304883 6.325927 6.866075 8.179392 5.740043 6.696750 6.561621 4.625798 6.985833 8.202923 6.041914 3.440947 6.728853 2.736961 2.153464 6.538962 7.873954 3.388922 1.085297 7.394657 3.872876 2.141904 3.377449 7.513294 6.531137 4.511736 5.219239 7.833925 7.355142 6.907245 8.523779 8.768810 8.630925 4.975120 6.635955 6.328924 3.029679 4.041790 2.485374 3.703401 5.939481 8.507191 4.291532 0.000000 9.284543 6.981060 5.083070 5.515565 3.246269 2.156262 5.643806 6.944029 7.707072 4.930447 5.899193 7.602200 7.329216 5.187711 4.604551 5.014531 5.780244 2.200582 3.176276 5.424208 7.168212 1.079180 6.561148 8.076618 7.795673 8.075661 8.619646 5.633479 3.943653 6.596314 5.093787 6.531878 7.400902 7.513789 8.673191 7.216268 8.411658 6.945554 6.275251 4.872254 5.679273 4.024085 2.762831 4.191697 4.440511 7.678712 0.000000 2.872919 8.059856 6.713842 7.349873 6.805781 7.977592 7.683065 7.877703 8.683787 6.719970 9.021002 8.964009 6.917143 5.355826 6.831216 4.685242 3.417546 5.841135 7.994812 2.157803 3.870686 6.699306 1.083080 3.405888 2.153566 9.672542 8.896629 7.346512 6.750055 9.739427 9.005068 9.496328 8.660581 9.660072 9.597929 6.322141 7.625689 6.373483 5.654833 4.862529 5.492830 4.747557 4.793440 8.933623 2.471832 4.955938 6.636378 0.000000 2.872587 7.482858 8.505926 8.025868 8.504123 9.939514 7.775312 8.188130 8.289318 6.779422 9.156857 9.589886 7.153655 5.372265 8.238375 4.689143 3.417142 8.002267 9.670192 3.870041 2.158080 8.955710 3.405792 1.083107 2.153249 9.335360 8.097915 6.858858 7.322419 9.922776 9.525018 9.205893 9.728355 10.336553 9.921536 6.150761 7.570120 7.221399 4.945183 5.581556 4.757184 5.489430 7.163025 10.386306 4.955304 2.472686 9.129698 4.298260 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3113884 0.1083480 0.0973800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1199 RedAO= T EigKep= 1.05D-06 NBF= 1199 NBsUse= 1196 1.00D-06 EigRej= 9.23D-07 NBFU= 1196 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= 1323 1323 1323 1323 1323 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78916354375 -1513.85721089278 -0.068047349027 -1513.85713586437 0.000075028412 -1513.85752280757 -0.000386943201 -1513.85757579253 -0.000052984959 -1513.85758058308 -0.000004790550 -1513.85758123345 -0.000000650369 -1513.85758127657 -0.000000043128 -1513.85758128344 -0.000000006864 -1513.85758128366 -0.000000000220 -1513.85758128374 -0.000000000083 -1513.85758128 11 1.507766491593e+03 -8.358464925981e+03 2.929638182557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT58309.100S Sun Dec 5 08:38:54 2021 GINC-BELVIS6 PAULAPLA 05-Dec-2021 0 Single Point oxpoconazole CONF84 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8575813 RMSD=9.438e-09 Dipole=1.8659749,1.7184126,0.8086129 Quadrupole=11.6730589,-10.3996049,-1.273454,11.7253091,-5.2234387,5.4262854 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.561268041 2.6235137466 -2.4313738237 0 2.8556638679 1.3965787563 0.9777520457 0 1.7986617298 -2.0860092287 -1.6271571328 0 2.5282738522 -0.6187954318 -0.0377044454 0 1.2756618913 -2.5464952302 0.5564299189 0 1.0301436484 -4.1273079201 2.0929350366 0 2.4445902793 0.0698372364 1.3113865219 0 3.2544742963 0.2544908335 -1.0252513192 0 3.8270792281 1.3038112922 -0.0633934294 0 1.0323283843 0.1708810961 1.8929140333 0 3.4284438198 -0.5255982127 2.3198499308 0 4.369123712 -0.495981595 -1.7525911734 0 2.2719418205 0.9153435446 -2.0013344307 0 -0.0316215901 0.70972422 0.9378772433 0 1.8933581077 -1.7227105207 -0.4615533699 0 -1.4257899257 0.7263692101 1.5888122927 0 -2.4879749923 1.1955179518 0.6245973573 0 -0.0774487114 -2.8434596036 0.6025735134 0 1.8968568745 -3.3693108927 1.4601659768 0 -3.1400423688 0.2873429257 -0.2174075922 0 -2.8038607362 2.5532462325 0.5041789536 0 -0.2082326482 -3.7986592785 1.5702820015 0 -4.0809225135 0.7118675732 -1.1538997625 0 -3.741790187 3.0006053482 -0.4251326323 0 -4.368331557 2.0693633063 -1.245950783 0 4.80023732 0.9972082793 0.3359501219 0 3.9221829362 2.28514747 -0.5265130331 0 1.1209511106 0.8351488769 2.7587788121 0 0.7353645017 -0.8036017953 2.2837753212 0 4.4143178078 -0.6703328046 1.8757640441 0 3.0756162636 -1.4796444583 2.7061515343 0 3.5175826105 0.1683079423 3.158775653 0 3.9693379185 -1.1910483372 -2.4902803345 0 4.9924957514 -1.049405588 -1.0457920144 0 5.0022393601 0.2287394326 -2.2729750296 0 1.544713124 1.5252726423 -1.4619990082 0 2.8294590689 1.5639298606 -2.6825042825 0 1.7400303103 0.1718046342 -2.5936357094 0 0.2327114114 1.7213709862 0.6184546502 0 -0.0762528138 0.1011369621 0.0302393515 0 -1.4075504589 1.3778029296 2.4685356111 0 -1.6681022157 -0.2816476237 1.9410700885 0 -0.7879562276 -2.340779324 -0.0317958614 0 2.9675955969 -3.3783415767 1.582618499 0 -2.9143544226 -0.7715865597 -0.1423153046 0 -2.3126705457 3.2775216225 1.1460724617 0 -1.114700056 -4.2674489461 1.9212571398 0 -4.5811270397 -0.0015359302 -1.7972609383 0 -3.98015095 4.0540270635 -0.5064181429