Gaussian 16 GINC-ALPEDRETE PAULAPLA Optimization bitertanol_RS CONF9 octanol EM64L-G16RevC.01 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512503/Gau-7679.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512503/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/octanol/CONF9/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 bitertanol_RS CONF9 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 16 16 14 14 14 12 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 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 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 0 0 2 2 2 0 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 -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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4038 0.9643 1.3932 1.3605 1.3358 1.4541 1.3377 1.3071 1.311 1.3478 1.5479 1.5304 1.5329 1.5301 1.5347 1.0956 1.0931 1.0897 1.0931 1.0922 1.092 1.0931 1.0907 1.0919 1.0929 1.0916 1.3917 1.3893 1.0774 1.3814 1.0828 1.3884 1.0814 1.0789 1.3973 1.392 1.4763 1.0828 1.0827 1.3964 1.3964 1.3869 1.0831 1.3867 1.0831 1.3882 1.0825 1.3882 1.0825 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.4902 120.4249 120.3127 109.9894 129.6702 102.6267 102.8581 113.7774 107.1469 109.4502 108.6648 109.2442 108.4129 113.6021 110.0539 105.6985 115.5657 106.0433 104.9162 109.7556 108.3901 112.6466 110.5813 105.2888 110.171 113.0016 112.7974 109.4351 107.9183 107.0215 106.2968 110.2711 111.6891 112.259 107.3404 107.3531 107.6988 112.8872 111.8959 110.1749 107.8253 106.5318 107.2236 115.4692 124.8446 119.6857 109.7201 123.8558 126.4192 120.1092 119.7159 120.1737 119.3959 122.497 118.0969 114.8047 121.8106 123.3841 117.5362 121.2323 121.228 121.3478 118.5516 120.0926 121.9237 118.0124 120.0415 121.0125 120.7187 118.2672 120.8527 119.946 119.1911 120.8885 119.9136 119.1835 120.2982 119.5939 120.1064 120.271 119.5983 120.128 119.4219 120.2981 120.28 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 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 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 60.8638 -70.4996 176.718 -70.4176 168.7168 46.5459 178.1441 -2.109 178.3651 0.099 133.5635 -106.9032 12.076 -48.5535 70.9798 -170.041 -0.2682 -179.5044 -178.3236 2.4403 0.1011 179.8357 0.304 179.5157 -0.2575 -179.9874 -62.1659 66.4314 -177.8169 57.961 -173.4416 -57.6899 175.317 -56.0857 59.666 -68.0679 54.6825 172.7875 172.6652 -64.5844 53.5206 54.5624 177.3128 -64.5821 175.4689 56.2052 -64.8797 -61.1926 179.5436 58.4587 57.4351 -61.8286 177.0865 70.7913 -51.0642 -170.2509 -54.3907 -176.2461 64.5672 -172.6511 65.4935 -53.6932 54.5272 -65.8258 178.1974 -75.797 163.85 47.8732 167.8133 47.4603 -68.5165 -179.9777 0.419 0.2615 -179.3418 -179.9569 1.2348 -0.22 -179.0282 0.0311 -178.9354 179.6326 0.6661 -0.1149 -178.3939 178.7456 0.4666 -0.3526 178.5983 178.9687 -2.0805 0.3957 178.6406 -178.9256 -0.6808 143.8072 -36.6449 -36.8967 142.6513 179.3712 -1.8002 -0.1875 178.6411 -179.5406 -0.932 0.0195 178.6281 0.19 179.7414 -178.6473 0.9041 0.1474 179.5536 -178.4713 0.9349 -0.0205 179.985 -179.5696 0.4359 -0.1465 179.848 -179.5496 0.4449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2138.8482894117 48 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= 688 RedAO= T EigKep= 1.02D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 5.60D-07 NBFU= 685 Berny optimization. local minimum Step number 30 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00129 0.00298 0.00306 0.00344 0.00411 0.00525 0.00608 0.00781 0.01192 0.01796 0.01832 0.01959 0.02065 0.02174 0.02198 0.02204 0.02222 0.02225 0.02232 0.02243 0.02246 0.02251 0.02253 0.02256 0.02264 0.02285 0.02347 0.02530 0.02636 0.02846 0.04152 0.04543 0.04865 0.05093 0.05241 0.05289 0.05422 0.05464 0.05594 0.05629 0.05638 0.05901 0.06156 0.06252 0.06649 0.07761 0.08408 0.13217 0.15131 0.15177 0.15471 0.15806 0.15961 0.15976 0.15992 0.15997 0.15999 0.16000 0.16001 0.16005 0.16009 0.16014 0.16021 0.16026 0.16043 0.16063 0.16096 0.16168 0.16321 0.16671 0.17940 0.20028 0.20402 0.21867 0.21988 0.22004 0.22350 0.22944 0.23425 0.23750 0.23867 0.24840 0.24942 0.25026 0.25550 0.26488 0.28159 0.28685 0.29496 0.29651 0.32354 0.32912 0.34212 0.34436 0.34467 0.34497 0.34566 0.34586 0.34632 0.34655 0.34821 0.34880 0.35138 0.35615 0.35627 0.35651 0.35659 0.35682 0.35697 0.35709 0.35848 0.35925 0.35979 0.36253 0.36502 0.38605 0.41944 0.42379 0.42861 0.42875 0.43213 0.45263 0.46579 0.46990 0.47043 0.47514 0.47679 0.48095 0.48391 0.48779 0.51091 0.53192 0.54420 0.54987 0.55706 0.59757 0.62952 -2.28208613e-10 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 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 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 2.69576 1.82538 2.65947 2.60904 2.56773 2.77666 2.54234 2.49737 2.50602 2.57249 2.94389 2.90796 2.91180 2.90992 2.91105 2.06638 2.05890 2.06244 2.06813 2.06794 2.06723 2.06933 2.06411 2.06631 2.06936 2.06705 2.63748 2.63462 2.03614 2.62280 2.04820 2.63569 2.04404 2.03990 2.65525 2.64613 2.80519 2.04851 2.04861 2.65337 2.65344 2.63293 2.04927 2.63314 2.04919 2.63653 2.05002 2.63651 2.05003 2.04939 1.89896 2.09826 2.10559 1.91807 2.25795 1.79036 1.79926 1.97148 1.86851 1.91066 1.90442 1.90971 1.89746 1.97884 1.91218 1.83489 2.01343 1.86744 1.84228 1.90572 1.88658 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2.00905 2.17608 2.09804 1.91682 2.14670 2.21959 2.09259 2.07805 2.11246 2.07962 2.12531 2.07809 2.00022 2.12668 2.15627 2.05389 2.11405 2.11524 2.11606 2.07528 2.09156 2.12614 2.06617 2.09053 2.10958 2.11070 2.06291 2.11024 2.08762 2.08513 2.10989 2.08883 2.08422 2.09943 2.08777 2.09594 2.09967 2.08779 2.09568 2.08422 2.09936 2.09960 1.18176 -1.09509 -3.06744 -1.34905 2.82990 0.69598 -3.00400 0.14336 3.09064 0.00377 2.54156 -1.66610 0.42795 -0.66661 1.40891 -2.78022 -0.00824 -3.13721 -3.08892 0.06529 0.00187 3.13665 0.00868 3.13699 -0.00666 -3.14131 -1.08423 1.14082 -3.09899 1.01244 -3.04569 -1.00232 3.06631 -0.99182 1.05156 -1.13529 0.98811 3.05955 3.07192 -1.08786 0.98358 0.99787 3.12127 -1.09047 3.11137 1.02514 -1.07906 -1.03278 -3.11900 1.05998 1.04889 -1.03733 -3.14153 1.23717 -0.88504 -2.96714 -0.93202 -3.05423 1.14685 -3.01037 1.15061 -0.93150 0.92909 -1.15795 3.08062 -1.32903 2.86712 0.82250 2.89664 0.80961 -1.23501 3.14157 0.01387 -0.00552 -3.13322 -3.13833 0.02325 0.00931 -3.11229 -0.00136 -3.11721 3.12606 0.01021 -0.00645 -3.11949 3.11569 0.00265 0.00418 3.11980 -3.13852 -0.02291 -0.00024 3.11241 -3.14072 -0.02807 2.46587 -0.67526 -0.67688 2.46518 3.14090 -0.02191 -0.00115 3.11923 3.14038 -0.02476 -0.00076 3.11729 0.00211 3.13404 -3.11830 0.01363 0.00172 3.13376 -3.11639 0.01566 -0.00114 3.14057 -3.13302 0.00868 -0.00076 3.14072 -3.13276 0.00872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.005129 0.000728 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.153559e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4265 0.966 1.4073 1.3806 1.3588 1.4693 1.3453 1.3216 1.3261 1.3613 1.5578 1.5388 1.5409 1.5399 1.5405 1.0935 1.0895 1.0914 1.0944 1.0943 1.0939 1.095 1.0923 1.0934 1.0951 1.0938 1.3957 1.3942 1.0775 1.3879 1.0839 1.3947 1.0817 1.0795 1.4051 1.4003 1.4844 1.084 1.0841 1.4041 1.4041 1.3933 1.0844 1.3934 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.8022 120.2212 120.6412 109.8971 129.3708 102.5798 103.0899 112.9576 107.0577 109.4728 109.1152 109.4183 108.7163 113.3792 109.56 105.1316 115.361 106.9967 105.5551 109.1895 108.0928 112.2621 110.7659 105.936 110.6022 111.9995 111.9679 109.4062 108.1334 107.9494 107.1913 110.0748 111.1547 111.4346 107.9311 108.0878 108.031 112.2355 111.4682 109.7447 108.2278 107.2178 107.7555 115.1116 124.6795 120.2081 109.8267 122.9963 127.1724 119.897 119.063 121.0351 119.1535 121.7722 119.0646 114.604 121.8507 123.5441 117.6801 121.1271 121.1927 121.2404 118.907 119.8363 121.8188 118.3846 119.7765 120.8694 120.9337 118.1969 120.907 119.6113 119.4706 120.8878 119.6793 119.4193 120.2885 119.6209 120.0883 120.3019 119.6224 120.0735 119.4178 120.2842 120.298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 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 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 67.7103 -62.7414 -175.751 -77.2715 162.1549 39.8965 -172.1389 8.1923 177.0635 0.2187 145.5333 -95.5431 24.4328 -38.3055 80.618 -159.406 -0.4728 -179.7431 -176.9607 3.769 0.1032 179.7144 0.4959 179.7278 -0.378 -179.9816 -62.1215 65.3635 -177.5584 58.0093 -174.5057 -57.4275 175.6873 -56.8277 60.2505 -65.0434 56.6196 175.305 176.0117 -62.3254 56.36 57.1783 178.8413 -62.4734 178.2746 58.7439 -61.8186 -59.1677 -178.6984 60.7391 60.1024 -59.4282 -179.9907 70.8981 -50.6957 -169.9913 -53.387 -174.9808 65.7236 -172.4675 65.9388 -53.3568 53.2262 -66.3578 176.4971 -76.1523 164.2636 47.1185 165.9604 46.3763 -70.7688 179.9992 0.7938 -0.316 -179.5214 -179.8132 1.333 0.5339 -178.3199 -0.0783 -178.6074 179.1111 0.582 -0.3706 -178.7351 178.5146 0.1501 0.2399 178.7556 -179.826 -1.3104 -0.0133 178.3289 -179.9473 -1.6051 141.2658 -38.7092 -38.8024 141.2226 179.9588 -1.2556 -0.0656 178.7201 179.9326 -1.4154 -0.0431 178.6089 0.1202 179.5668 -178.6672 0.7795 0.0979 179.5508 -178.5576 0.8954 -0.0646 179.9414 -179.5087 0.4974 -0.0433 179.9506 -179.4938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0524967249 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.737406 0.000000 2.917000 2.329149 0.000000 4.071306 3.448029 1.335775 0.000000 4.229244 4.148125 2.166033 2.236794 0.000000 2.471228 3.126215 3.849673 4.638073 5.809705 0.000000 1.403829 2.376003 2.457388 3.387425 4.289942 1.547943 0.000000 2.409066 1.393189 1.454112 2.420626 3.587805 2.608032 1.534704 0.000000 3.061143 3.045347 4.599420 5.564871 6.581288 1.530396 2.578468 3.212629 0.000000 2.892203 4.477437 4.902619 5.648384 6.603445 1.532939 2.478950 3.896007 2.488695 0.000000 3.781223 3.773327 4.227348 4.628731 6.288985 1.530068 2.512880 3.027578 2.495353 2.484495 0.000000 4.073175 1.360543 2.965947 3.804014 4.523771 4.300066 3.665308 2.389945 4.039503 5.737376 4.657862 0.000000 3.064693 2.952072 1.337682 2.189826 1.311028 4.716827 3.204486 2.527304 5.355704 5.580500 5.366591 3.534614 0.000000 4.812451 2.327339 4.194227 5.116933 5.492635 5.160669 4.678093 3.624786 4.524419 6.528873 5.677620 1.391730 4.485384 0.000000 5.008193 2.437467 3.106384 3.449643 4.516719 5.015685 4.350197 2.860831 4.995390 6.499363 4.993982 1.389317 3.849626 2.404635 0.000000 4.654202 4.301829 2.063064 1.307127 1.347775 5.698010 4.298683 3.457140 6.616144 6.572665 5.845676 4.588110 2.078876 5.762849 4.248711 0.000000 6.850812 4.163759 5.316634 5.738734 6.314587 6.956218 6.446374 5.070896 6.493234 8.444076 7.040307 2.806507 5.704439 2.422623 2.430838 6.286619 0.000000 6.169256 3.605584 5.207560 5.933016 6.297926 6.426891 5.973268 4.788941 5.758473 7.840799 6.774684 2.402927 5.471424 1.381399 2.772789 6.498544 1.397314 0.000000 6.325032 3.677380 4.388142 4.587601 5.476577 6.314755 5.725071 4.246533 6.134403 7.819967 6.220002 2.398186 4.969747 2.760030 1.388364 5.216308 1.391971 2.385051 0.000000 8.317970 5.639537 6.690261 6.991741 7.499190 8.397167 7.916845 6.522959 7.885687 9.894197 8.405643 4.282665 7.020385 3.777008 3.783841 7.444354 1.476270 2.504203 2.499537 0.000000 9.212351 6.493439 7.393859 7.493121 8.270093 9.021784 8.636039 7.207790 8.581063 10.549112 8.801500 5.148209 7.880970 4.869632 4.375850 8.009344 2.500683 3.700747 3.013589 1.396370 0.000000 9.006207 6.442007 7.538908 7.941805 8.117707 9.335365 8.791172 7.449279 8.730878 10.787198 9.506130 5.133112 7.659693 4.357564 4.863684 8.249738 2.497088 3.009828 3.688518 1.396412 2.397230 0.000000 10.569563 7.855686 8.721672 8.776181 9.466439 10.400534 10.018834 8.585525 9.922941 11.927482 10.162866 6.503109 9.149814 6.129326 5.743851 9.216183 3.775935 4.870357 4.367632 2.420648 1.386868 2.769202 0.000000 10.390429 7.813197 8.845796 9.163399 9.335089 10.673289 10.152907 8.789509 10.051944 12.138135 10.778517 6.491190 8.960963 5.730510 6.124140 9.427381 3.773680 4.367983 4.858579 2.420958 2.769881 1.386689 2.397439 0.000000 11.109355 8.442276 9.380108 9.542477 9.955788 11.161913 10.713407 9.300178 10.597752 12.667455 11.080969 7.085723 9.640777 6.497934 6.500949 9.870573 4.279580 5.146401 5.139215 2.803345 2.406919 2.406402 1.388242 1.388203 0.000000 2.000872 3.270414 2.538563 3.120053 4.127615 2.129309 1.095635 2.102706 3.479539 2.628289 2.688208 4.464040 3.297236 5.597408 4.915069 3.967131 7.173027 6.840511 6.302330 8.622452 9.263995 9.544428 10.642765 10.888026 11.392556 0.000000 3.350066 2.075697 2.036534 2.429644 4.163070 2.781193 2.169570 1.093072 3.453834 4.159001 2.604754 2.651676 3.324325 3.981361 2.683884 3.680702 5.023174 4.975043 4.022605 6.414631 6.899974 7.493230 8.277413 8.778320 9.130513 2.487977 0.000000 3.550543 2.572859 4.445612 5.370674 6.491272 2.198372 2.934161 3.015790 1.089693 3.462916 2.732525 3.272385 5.278303 3.698178 4.185210 6.466099 5.522886 4.835953 5.215709 6.880748 7.539704 7.762234 8.870829 9.059822 9.562311 3.895749 3.112216 0.000000 2.777459 3.142005 4.796240 5.925079 6.578116 2.198455 2.831583 3.550772 1.093051 2.800730 3.471762 4.196754 5.295927 4.458389 5.352916 6.831905 6.668812 5.751223 6.465982 8.062693 8.904378 8.758461 10.227021 10.099357 10.774650 3.808025 4.069363 1.764963 0.000000 4.005218 4.095078 5.624907 6.511894 7.632501 2.155808 3.507501 4.221838 1.092246 2.660237 2.760699 4.986414 6.424869 5.383582 5.878307 7.608393 7.264899 6.534003 6.945975 8.598577 9.217033 9.462250 10.529836 10.744053 11.236853 4.270691 4.312779 1.754211 1.748657 0.000000 3.924249 5.234643 5.856919 6.548785 7.644235 2.168480 3.444390 4.741146 2.735916 1.092002 2.699987 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5.225607 4.485911 7.599560 7.379974 6.618019 5.754845 3.146628 7.014074 5.261733 1.079470 7.404370 7.734447 6.205724 8.524227 8.951207 9.413689 10.142685 10.554141 10.892829 4.729283 4.597969 7.423789 7.861928 8.556259 8.354825 6.991343 7.655308 6.466379 6.073299 7.671866 6.186086 4.175135 7.578331 4.398378 0.000000 6.915777 4.477057 6.330866 7.295462 7.440785 7.039607 6.792970 5.753774 6.097451 8.401398 7.438124 3.385241 6.452308 2.134479 3.872751 7.856183 2.159867 1.084024 3.389233 2.731955 3.984169 2.803149 4.952262 4.062414 4.990591 7.742857 5.916254 5.139460 6.046162 6.701503 8.827035 9.162351 8.443939 6.686365 8.200790 8.008516 6.188064 6.024510 2.470829 4.954076 8.750846 0.000000 7.159092 4.584597 4.970621 5.117734 5.913398 6.996632 6.435799 4.930189 6.890714 8.514712 6.710292 3.379108 5.483675 3.859654 2.134977 5.665241 2.154931 3.389607 1.084079 2.727538 2.801210 3.978846 4.060131 4.947161 4.986851 6.908462 4.513425 5.934170 7.344953 7.620227 9.084218 8.844071 8.947839 5.743376 6.988212 7.488755 6.953319 5.806366 4.943325 2.435583 6.178434 4.296223 0.000000 8.964141 6.269911 7.145607 7.354947 8.263017 8.400553 8.188367 6.801004 7.996630 9.938169 7.968524 4.968900 7.726812 4.939379 4.053346 8.011737 2.721924 3.976338 2.795057 2.156897 1.084427 3.395704 2.145670 3.867444 3.396519 8.773627 6.277200 6.932998 8.510495 8.494486 10.306535 10.400217 10.425464 6.902399 8.412970 8.511018 8.630001 7.928968 5.923120 4.551748 8.513496 4.454023 2.379281 0.000000 8.706160 6.216291 7.550563 8.312050 8.153339 9.083395 8.602342 7.354523 8.317736 10.491883 9.387467 4.977477 7.464950 4.053122 4.951128 8.607071 2.724476 2.798247 3.973783 2.157623 3.396091 1.084383 3.867692 2.145186 3.396299 9.435650 7.473087 7.347525 8.278915 8.991667 11.008859 11.150377 10.542059 8.557082 10.014459 10.051281 8.055858 7.111759 4.583906 5.915314 9.339015 2.380629 4.448515 4.298085 0.000000 11.338078 8.616424 9.494247 9.668538 10.394145 10.825135 10.625579 9.227548 10.323448 12.359376 10.390154 7.269283 9.952088 7.009596 6.414658 10.197187 4.659176 5.806144 5.065654 3.411595 2.147603 3.868319 1.084823 3.395062 2.154293 11.225049 8.735164 9.241098 10.786948 10.763008 12.690386 12.850621 12.823511 9.315273 10.847043 10.873377 10.946632 10.100687 7.910868 6.924966 10.610153 5.930112 4.571745 2.463015 4.952507 0.000000 11.134724 8.576539 9.808129 10.422624 10.318694 11.357908 10.946599 9.643516 10.565575 12.803177 11.508877 7.274475 9.758234 6.411941 7.019025 10.682206 4.660080 5.067620 5.803080 3.411572 3.867997 2.147726 3.394972 1.084830 2.154131 11.750222 9.630551 9.547199 10.596878 11.148533 13.259166 13.461078 12.913039 10.594123 12.127972 12.109070 10.498074 9.479729 6.958745 7.892847 11.296055 4.572928 5.924649 4.952265 2.462301 4.295388 0.000000 12.280337 9.575737 10.635101 11.007183 11.294666 12.116192 11.819944 10.435034 11.435463 13.630443 11.950580 8.199431 10.826479 7.597838 7.604149 11.374325 5.387100 6.230914 6.228326 3.902660 3.401884 3.402186 2.156091 2.156226 1.084489 12.530042 10.164935 10.356227 11.690002 11.927094 14.010178 14.217931 13.926374 10.927520 12.499106 12.478173 11.751841 10.766763 8.336756 8.308490 11.856812 5.987565 5.983966 4.291561 4.291270 2.485962 2.485937 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4054112 0.1009374 0.0900220 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.4579661973 48 48 48 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 -0.0524560647 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 713 A 688 A 688 1084 713 90 90 2121.3814227682 48 48 48 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 -0.0521580472 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 713 A 688 A 688 1084 713 90 90 2124.7821745031 48 48 48 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 -0.0525675128 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 713 A 688 A 688 1084 713 90 90 2124.3307804501 48 48 48 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 -0.0525003454 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 713 A 688 A 688 1084 713 90 90 2124.9479674837 48 48 48 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 -0.0525377437 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 713 A 688 A 688 1084 713 90 90 2125.4084801356 48 48 48 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 -0.0525606087 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 713 A 688 A 688 1084 713 90 90 2125.2139656930 48 48 48 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 -0.0525530283 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 713 A 688 A 688 1084 713 90 90 2125.0151746915 48 48 48 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 -0.0525642188 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 713 A 688 A 688 1084 713 90 90 2124.7353164136 48 48 48 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 -0.0525650554 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 713 A 688 A 688 1084 713 90 90 2124.7398982167 48 48 48 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 -0.0525716924 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 713 A 688 A 688 1084 713 90 90 2124.7228116247 48 48 48 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 -0.0525745174 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 713 A 688 A 688 1084 713 90 90 2124.6530876761 48 48 48 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 -0.0525767121 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 713 A 688 A 688 1084 713 90 90 2124.5778007069 48 48 48 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 -0.0525799366 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 713 A 688 A 688 1084 713 90 90 2124.4377729389 48 48 48 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 -0.0525929323 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 713 A 688 A 688 1084 713 90 90 2124.3955826996 48 48 48 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 -0.0525971777 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 713 A 688 A 688 1084 713 90 90 2124.4867741575 48 48 48 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 -0.0525843911 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 713 A 688 A 688 1084 713 90 90 2124.2774390923 48 48 48 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 -0.0526004226 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 713 A 688 A 688 1084 713 90 90 2124.4366647480 48 48 48 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 -0.0525902839 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 713 A 688 A 688 1084 713 90 90 2124.4031377722 48 48 48 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 -0.0525938458 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 713 A 688 A 688 1084 713 90 90 2124.3413876010 48 48 48 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 -0.0525908523 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 713 A 688 A 688 1084 713 90 90 2124.3611992081 48 48 48 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 -0.0525863564 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 713 A 688 A 688 1084 713 90 90 2124.3276324528 48 48 48 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 -0.0525749235 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 713 A 688 A 688 1084 713 90 90 2124.3078187620 48 48 48 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 -0.0525646747 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 713 A 688 A 688 1084 713 90 90 2124.3279428653 48 48 48 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 -0.0525944163 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 713 A 688 A 688 1084 713 90 90 2124.3345979884 48 48 48 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 -0.0525652764 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 713 A 688 A 688 1084 713 90 90 2124.3260591893 48 48 48 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 -0.0525619358 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 713 A 688 A 688 1084 713 90 90 2124.3297386423 48 48 48 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 -0.0525645851 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 713 A 688 A 688 1084 713 90 90 2124.3254117085 48 48 48 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 -0.0525645986 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 713 A 688 A 688 1084 713 90 90 2124.3305185329 48 48 48 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 -0.0525639186 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= 688 RedAO= T EigKep= 1.23D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.26D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.40244557411 -1090.67022054873 -0.267774974611 -1090.99647044018 -0.326249891458 -1091.02635051491 -0.029880074725 -1091.03684297748 -0.010492462567 -1091.03734078396 -0.000497806484 -1091.03739863511 -0.000057851148 -1091.03740228475 -0.000003649644 -1091.03740250566 -0.000000220913 -1091.03740253949 -0.000000033830 -1091.03740254143 -0.000000001937 -1091.03740254173 -0.000000000300 -1091.03740254157 0.000000000163 -1091.03740254162 -0.000000000052 -1091.03740254160 0.000000000017 -1091.03740254 15 1.086952055085e+03 -6.816222395107e+03 2.499441208686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. -1.58219717e-01 -1.92538451e+00 3.56285557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 6 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 0.004263828 -0.000948727 0.012652070 0.006334724 0.007905592 0.007709419 0.000657575 0.009816745 0.003976134 -0.000326134 -0.001210441 -0.018566907 -0.000453081 -0.012823800 0.008989218 0.000429889 0.001591743 -0.001115193 0.000885363 -0.002153027 -0.011315821 0.003916741 0.001403601 -0.008954958 -0.002952825 0.004704376 0.001854140 0.005536627 0.001284337 0.000731344 -0.001125888 0.000045284 -0.005979981 -0.007402141 0.000118198 -0.001052955 -0.000065953 0.008916513 0.013782357 0.001122404 0.002852509 0.003793909 0.002050526 -0.003633277 -0.004392634 -0.000334067 -0.016825576 -0.006046557 -0.002632395 -0.000052702 -0.000207866 -0.001773244 0.003273134 0.003805946 -0.000678238 -0.003117897 -0.003939130 0.002994296 0.000156446 0.000309000 0.001446443 0.000052455 -0.005156474 0.000670596 0.000219331 0.005351136 -0.001814232 -0.000308931 -0.004433362 -0.002587255 0.000107520 0.004062292 -0.005444212 -0.000272662 -0.000395684 -0.000474241 -0.000117401 0.001095427 0.000203804 0.000316374 0.002290835 -0.001513540 -0.002221942 -0.000126638 0.000308124 -0.001359185 0.001539395 0.001010109 0.001086574 -0.001054049 -0.000233639 0.001389355 -0.000847826 0.000118574 -0.001548025 -0.000542962 -0.000808943 -0.000579908 0.001644741 -0.001463944 -0.000153352 0.000555902 0.000892223 -0.001542225 0.000104149 0.000875651 0.001666928 -0.000087538 -0.001338720 0.000715104 0.000829221 0.000148400 0.001494144 -0.001153642 0.001824785 0.000080554 0.000072566 0.001249826 0.000486231 0.000904530 0.000007127 -0.000549207 -0.000341514 -0.000882838 0.000325873 0.000402272 -0.000816910 -0.000515922 -0.000507945 0.000824588 0.000050802 -0.000516338 0.000765136 -0.000017282 0.000618686 -0.000792641 -0.000002333 -0.001518531 -0.001014812 -0.000026989 0.001338148 -0.001607466 -0.000078913 -0.000158334 0.018566907 0.004048193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.04106328869 -1091.04107034788 -0.000007059187 -1091.04107026256 0.000000085320 -1091.04107050765 -0.000000245091 -1091.04107051011 -0.000000002458 -1091.04107051151 -0.000000001403 -1091.04107051159 -0.000000000084 -1091.04107051169 -0.000000000100 -1091.04107051150 0.000000000190 -1091.04107051 9 1.086285838408e+03 -6.786528060432e+03 2.484926746497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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) PT386752.200S Sat Jul 10 19:42:35 2021 -6.53024666e-01 -1.90008013e+00 4.00983723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0410705 6.899E-9 1.53E-6 2.4941082,-8.3382067,5.8440984,8.4655572,-5.6028072,7.889613 C01 [X(C20H23N3O2)] -0.6266368 1.8500541 -0.6181907 -0.000001052 0.000000761 -0.000000122 -0.000001218 0.000002594 -0.000000412 -0.000000732 0.000003085 0.000003375 0.000000352 -0.000002444 0.000002381 0.000000550 0.000001706 0.000004252 0.000000226 -0.000000643 -0.000002032 0.000000714 -0.000000257 0.000000505 0.000000989 -0.000003651 -0.000000153 -0.000000335 0.000000258 -0.000002905 0.000001227 -0.000000920 -0.000001794 -0.000000138 -0.000003046 -0.000001138 -0.000000052 -0.000000467 0.000000396 -0.000001066 0.000000253 0.000002926 0.000000127 0.000001729 -0.000000413 -0.000000231 -0.000000030 0.000000857 -0.000001531 -0.000000778 0.000004013 -0.000000382 0.000000649 -0.000000124 -0.000000293 0.000001558 -0.000001067 0.000000121 -0.000000063 0.000000986 0.000000515 0.000000501 0.000000116 -0.000000279 -0.000000681 0.000000269 -0.000000073 0.000001948 -0.000000382 0.000000131 -0.000000518 -0.000000013 0.000000072 0.000001782 -0.000000458 -0.000000212 0.000000806 -0.000000047 0.000000121 -0.000000312 0.000000417 -0.000000065 -0.000001872 0.000001107 0.000000383 -0.000000465 -0.000002486 0.000000569 0.000000170 -0.000002436 0.000000707 -0.000001007 -0.000003513 0.000000364 -0.000001434 -0.000002833 0.000000062 -0.000001361 -0.000000858 0.000000017 0.000000183 -0.000001938 0.000000364 -0.000002508 -0.000001226 0.000000163 -0.000002933 -0.000000280 0.000000212 -0.000003110 -0.000002333 0.000000179 0.000003033 -0.000000560 -0.000000116 0.000002426 0.000002046 0.000000015 0.000002140 -0.000001496 -0.000000064 -0.000001087 0.000002206 -0.000000358 -0.000000917 0.000005380 -0.000000033 0.000002128 -0.000001751 -0.000000010 -0.000000975 0.000001759 0.000000027 -0.000001544 -0.000000034 0.000000038 0.000003338 0.000000112 -0.000000025 -0.000001746 0.000000078 -0.000000007 0.000002965 -0.000000237 0.000000023 0.000000752 -0.000000139 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-ALPEDRETE PAULAPLA Optimization bitertanol_RS CONF9 octanol EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bitertanol_RS CONF9 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 16 16 14 14 14 12 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 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 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 0 0 2 2 2 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/octanol/CONF9/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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4265 0.966 1.4073 1.3806 1.3588 1.4693 1.3453 1.3216 1.3261 1.3613 1.5578 1.5388 1.5409 1.5399 1.5405 1.0935 1.0895 1.0914 1.0944 1.0943 1.0939 1.095 1.0923 1.0934 1.0951 1.0938 1.3957 1.3942 1.0775 1.3879 1.0839 1.3947 1.0817 1.0795 1.4051 1.4003 1.4844 1.084 1.0841 1.4041 1.4041 1.3933 1.0844 1.3934 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.8022 120.2212 120.6412 109.8971 129.3708 102.5798 103.0899 112.9576 107.0577 109.4728 109.1152 109.4183 108.7163 113.3792 109.56 105.1316 115.361 106.9967 105.5551 109.1895 108.0928 112.2621 110.7659 105.936 110.6022 111.9995 111.9679 109.4062 108.1334 107.9494 107.1913 110.0748 111.1547 111.4346 107.9311 108.0878 108.031 112.2355 111.4682 109.7447 108.2278 107.2178 107.7555 115.1116 124.6795 120.2081 109.8267 122.9963 127.1724 119.897 119.063 121.0351 119.1535 121.7722 119.0646 114.604 121.8507 123.5441 117.6801 121.1271 121.1927 121.2404 118.907 119.8363 121.8188 118.3846 119.7765 120.8694 120.9337 118.1969 120.907 119.6113 119.4706 120.8878 119.6793 119.4193 120.2885 119.6209 120.0883 120.3019 119.6224 120.0735 119.4178 120.2842 120.298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 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 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 67.7103 -62.7414 -175.751 -77.2715 162.1549 39.8965 -172.1389 8.1923 177.0635 0.2187 145.5333 -95.5431 24.4328 -38.3055 80.618 -159.406 -0.4728 -179.7431 -176.9607 3.769 0.1032 179.7144 0.4959 179.7278 -0.378 -179.9816 -62.1215 65.3635 -177.5584 58.0093 -174.5057 -57.4275 175.6873 -56.8277 60.2505 -65.0434 56.6196 175.305 176.0117 -62.3254 56.36 57.1783 178.8413 -62.4734 178.2746 58.7439 -61.8186 -59.1677 -178.6984 60.7391 60.1024 -59.4282 -179.9907 70.8981 -50.6957 -169.9913 -53.387 -174.9808 65.7236 -172.4675 65.9388 -53.3568 53.2262 -66.3578 176.4971 -76.1523 164.2636 47.1185 165.9604 46.3763 -70.7688 179.9992 0.7938 -0.316 -179.5214 -179.8132 1.333 0.5339 -178.3199 -0.0783 -178.6074 179.1111 0.582 -0.3706 -178.7351 178.5146 0.1501 0.2399 178.7556 -179.826 -1.3104 -0.0133 178.3289 -179.9473 -1.6051 141.2658 -38.7092 -38.8024 141.2226 179.9588 -1.2556 -0.0656 178.7201 179.9326 -1.4154 -0.0431 178.6089 0.1202 179.5668 -178.6672 0.7795 0.0979 179.5508 -178.5576 0.8954 -0.0646 179.9414 -179.5087 0.4974 -0.0433 179.9506 -179.4938 0.5001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00092 0.00200 0.00334 0.00366 0.00446 0.00490 0.00504 0.00686 0.00924 0.01369 0.01588 0.01676 0.01729 0.01771 0.01802 0.01818 0.02155 0.02176 0.02297 0.02333 0.02344 0.02466 0.02489 0.02613 0.02677 0.02830 0.02837 0.02895 0.03082 0.03626 0.04284 0.04469 0.04471 0.04518 0.04537 0.04651 0.04686 0.04735 0.05128 0.05182 0.05710 0.05767 0.06342 0.06987 0.07143 0.07301 0.07928 0.10727 0.10771 0.11124 0.11438 0.11610 0.11674 0.11852 0.11868 0.11873 0.11994 0.12132 0.12417 0.12616 0.12771 0.13525 0.13926 0.14291 0.14507 0.14617 0.15407 0.15560 0.16449 0.17263 0.17564 0.17695 0.18392 0.18513 0.19086 0.19325 0.19370 0.19443 0.19543 0.19933 0.20856 0.21562 0.22173 0.23214 0.23437 0.24994 0.26986 0.27155 0.27395 0.27709 0.28549 0.29044 0.30418 0.31188 0.32630 0.32791 0.32899 0.32965 0.33062 0.33081 0.33249 0.33359 0.33502 0.33957 0.34109 0.34236 0.34948 0.35309 0.35471 0.35523 0.35606 0.35688 0.35706 0.35792 0.35911 0.35975 0.36078 0.36891 0.37315 0.37532 0.37871 0.39894 0.40141 0.40678 0.40852 0.42034 0.44629 0.45218 0.45644 0.45939 0.46419 0.49556 0.49735 0.50015 0.51807 0.54388 0.55300 Angle between quadratic step and forces= 76.33 degrees. 1 2 0.00015361 0.00000001 0.00000001 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 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 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 2.69576 1.82538 2.65947 2.60904 2.56773 2.77666 2.54234 2.49737 2.50602 2.57249 2.94389 2.90796 2.91180 2.90992 2.91105 2.06638 2.05890 2.06244 2.06813 2.06794 2.06723 2.06933 2.06411 2.06631 2.06936 2.06705 2.63748 2.63462 2.03614 2.62280 2.04820 2.63569 2.04404 2.03990 2.65525 2.64613 2.80519 2.04851 2.04861 2.65337 2.65344 2.63293 2.04927 2.63314 2.04919 2.63653 2.05002 2.63651 2.05003 2.04939 1.89896 2.09826 2.10559 1.91807 2.25795 1.79036 1.79926 1.97148 1.86851 1.91066 1.90442 1.90971 1.89746 1.97884 1.91218 1.83489 2.01343 1.86744 1.84228 1.90572 1.88658 1.95934 1.93323 1.84893 1.93037 1.95476 1.95421 1.90950 1.88728 1.88407 1.87084 1.92117 1.94002 1.94490 1.88375 1.88649 1.88550 1.95888 1.94549 1.91541 1.88893 1.87130 1.88069 2.00908 2.17607 2.09803 1.91684 2.14669 2.21958 2.09260 2.07804 2.11246 2.07962 2.12533 2.07807 2.00022 2.12670 2.15625 2.05391 2.11407 2.11521 2.11604 2.07532 2.09154 2.12614 2.06620 2.09049 2.10957 2.11069 2.06292 2.11023 2.08761 2.08516 2.10989 2.08880 2.08426 2.09943 2.08778 2.09594 2.09966 2.08780 2.09568 2.08423 2.09935 2.09960 1.18177 -1.09504 -3.06743 -1.34864 2.83014 0.69633 -3.00439 0.14298 3.09034 0.00382 2.54004 -1.66754 0.42643 -0.66856 1.40705 -2.78216 -0.00825 -3.13711 -3.08855 0.06578 0.00180 3.13661 0.00866 3.13684 -0.00660 -3.14127 -1.08423 1.14081 -3.09898 1.01245 -3.04570 -1.00230 3.06632 -0.99183 1.05157 -1.13522 0.98820 3.05965 3.07198 -1.08778 0.98367 0.99795 3.12137 -1.09037 3.11148 1.02527 -1.07894 -1.03267 -3.11888 1.06010 1.04899 -1.03722 -3.14143 1.23740 -0.88481 -2.96691 -0.93178 -3.05399 1.14709 -3.01013 1.15085 -0.93125 0.92897 -1.15816 3.08046 -1.32911 2.86694 0.82237 2.89655 0.80942 -1.23515 3.14158 0.01386 -0.00551 -3.13324 -3.13833 0.02327 0.00932 -3.11227 -0.00137 -3.11729 3.12608 0.01016 -0.00647 -3.11952 3.11567 0.00262 0.00419 3.11987 -3.13856 -0.02287 -0.00023 3.11243 -3.14067 -0.02801 2.46555 -0.67560 -0.67723 2.46480 3.14087 -0.02191 -0.00114 3.11925 3.14042 -0.02470 -0.00075 3.11731 0.00210 3.13403 -3.11833 0.01360 0.00171 3.13375 -3.11642 0.01563 -0.00113 3.14057 -3.13302 0.00868 -0.00076 3.14073 -3.13276 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-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 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00010 -0.00010 -0.00010 -0.00002 -0.00002 -0.00002 0.00015 0.00015 0.00001 -0.00000 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00006 0.00006 0.00007 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.69576 1.82538 2.65948 2.60904 2.56773 2.77665 2.54234 2.49737 2.50602 2.57249 2.94389 2.90796 2.91180 2.90991 2.91105 2.06637 2.05890 2.06244 2.06813 2.06793 2.06723 2.06933 2.06411 2.06631 2.06936 2.06705 2.63748 2.63461 2.03614 2.62280 2.04820 2.63569 2.04404 2.03990 2.65525 2.64613 2.80519 2.04851 2.04861 2.65337 2.65344 2.63293 2.04927 2.63314 2.04919 2.63653 2.05002 2.63651 2.05003 2.04939 1.89895 2.09826 2.10558 1.91806 2.25796 1.79036 1.79926 1.97148 1.86851 1.91066 1.90442 1.90971 1.89746 1.97884 1.91217 1.83490 2.01343 1.86744 1.84229 1.90573 1.88657 1.95933 1.93323 1.84892 1.93038 1.95476 1.95420 1.90950 1.88729 1.88408 1.87084 1.92117 1.94002 1.94490 1.88375 1.88649 1.88550 1.95888 1.94549 1.91541 1.88893 1.87130 1.88069 2.00908 2.17607 2.09802 1.91684 2.14669 2.21958 2.09260 2.07804 2.11246 2.07962 2.12532 2.07807 2.00022 2.12670 2.15625 2.05390 2.11407 2.11522 2.11605 2.07532 2.09154 2.12614 2.06620 2.09050 2.10957 2.11070 2.06292 2.11023 2.08761 2.08515 2.10989 2.08880 2.08426 2.09943 2.08778 2.09594 2.09967 2.08780 2.09568 2.08423 2.09936 2.09960 1.18167 -1.09514 -3.06754 -1.34866 2.83012 0.69630 -3.00424 0.14313 3.09035 0.00382 2.53992 -1.66766 0.42633 -0.66866 1.40694 -2.78226 -0.00825 -3.13711 -3.08855 0.06577 0.00180 3.13661 0.00865 3.13684 -0.00659 -3.14127 -1.08423 1.14079 -3.09899 1.01244 -3.04572 -1.00231 3.06632 -0.99185 1.05156 -1.13523 0.98819 3.05963 3.07197 -1.08779 0.98365 0.99794 3.12135 -1.09038 3.11147 1.02526 -1.07895 -1.03269 -3.11889 1.06008 1.04897 -1.03723 -3.14145 1.23739 -0.88483 -2.96693 -0.93179 -3.05401 1.14708 -3.01014 1.15083 -0.93127 0.92895 -1.15820 3.08042 -1.32913 2.86691 0.82234 2.89654 0.80938 -1.23518 3.14156 0.01384 -0.00553 -3.13325 -3.13831 0.02329 0.00933 -3.11225 -0.00136 -3.11727 3.12607 0.01016 -0.00647 -3.11952 3.11566 0.00261 0.00420 3.11988 -3.13853 -0.02286 -0.00025 3.11241 -3.14070 -0.02804 2.46560 -0.67554 -0.67717 2.46487 3.14088 -0.02191 -0.00115 3.11925 3.14041 -0.02470 -0.00075 3.11733 0.00210 3.13403 -3.11832 0.01361 0.00171 3.13375 -3.11643 0.01562 -0.00113 3.14057 -3.13302 0.00868 -0.00076 3.14073 -3.13276 0.00873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000863 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.556117e-10 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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4265 0.966 1.4073 1.3806 1.3588 1.4693 1.3453 1.3216 1.3261 1.3613 1.5578 1.5388 1.5409 1.5399 1.5405 1.0935 1.0895 1.0914 1.0944 1.0943 1.0939 1.095 1.0923 1.0934 1.0951 1.0938 1.3957 1.3942 1.0775 1.3879 1.0839 1.3947 1.0817 1.0795 1.4051 1.4003 1.4844 1.084 1.0841 1.4041 1.4041 1.3933 1.0844 1.3934 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.8022 120.2212 120.6412 109.8971 129.3708 102.5798 103.0899 112.9576 107.0577 109.4728 109.1152 109.4183 108.7163 113.3792 109.56 105.1316 115.361 106.9967 105.5551 109.1895 108.0928 112.2621 110.7659 105.936 110.6022 111.9995 111.9679 109.4062 108.1334 107.9494 107.1913 110.0748 111.1547 111.4346 107.9311 108.0878 108.031 112.2355 111.4682 109.7447 108.2278 107.2178 107.7555 115.1116 124.6795 120.2081 109.8267 122.9963 127.1724 119.897 119.063 121.0351 119.1535 121.7722 119.0646 114.604 121.8507 123.5441 117.6801 121.1271 121.1927 121.2404 118.907 119.8363 121.8188 118.3846 119.7765 120.8694 120.9337 118.1969 120.907 119.6113 119.4706 120.8878 119.6793 119.4193 120.2885 119.6209 120.0883 120.3019 119.6224 120.0735 119.4178 120.2842 120.298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 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 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 67.7103 -62.7414 -175.751 -77.2715 162.1549 39.8965 -172.1389 8.1923 177.0635 0.2187 145.5333 -95.5431 24.4328 -38.3055 80.618 -159.406 -0.4728 -179.7431 -176.9607 3.769 0.1032 179.7144 0.4959 179.7278 -0.378 -179.9816 -62.1215 65.3635 -177.5584 58.0093 -174.5057 -57.4275 175.6873 -56.8277 60.2505 -65.0434 56.6196 175.305 176.0117 -62.3254 56.36 57.1783 178.8413 -62.4734 178.2746 58.7439 -61.8186 -59.1677 -178.6984 60.7391 60.1024 -59.4282 -179.9907 70.8981 -50.6957 -169.9913 -53.387 -174.9808 65.7236 -172.4675 65.9388 -53.3568 53.2262 -66.3578 176.4971 -76.1523 164.2636 47.1185 165.9604 46.3763 -70.7688 179.9992 0.7938 -0.316 -179.5214 -179.8132 1.333 0.5339 -178.3199 -0.0783 -178.6074 179.1111 0.582 -0.3706 -178.7351 178.5146 0.1501 0.2399 178.7556 -179.826 -1.3104 -0.0133 178.3289 -179.9473 -1.6051 141.2658 -38.7092 -38.8024 141.2226 179.9588 -1.2556 -0.0656 178.7201 179.9326 -1.4154 -0.0431 178.6089 0.1202 179.5668 -178.6672 0.7795 0.0979 179.5508 -178.5576 0.8954 -0.0646 179.9414 -179.5087 0.4974 -0.0433 179.9506 -179.4938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 713 A 688 A 688 1084 713 90 90 2124.3305185329 48 48 48 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 -0.0525639186 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.733315 0.000000 2.942762 2.344981 0.000000 4.021085 3.547274 1.358782 0.000000 4.289836 4.154672 2.186057 2.257804 0.000000 2.495109 3.140794 3.877882 4.607325 5.876716 0.000000 1.426535 2.387494 2.477301 3.331693 4.349665 1.557841 0.000000 2.424757 1.407330 1.469346 2.457714 3.621365 2.618328 1.540459 0.000000 3.067255 3.025459 4.604222 5.561616 6.610132 1.538826 2.581656 3.200214 0.000000 2.911360 4.490009 4.939170 5.583071 6.691243 1.540859 2.491860 3.913668 2.509016 0.000000 3.816865 3.808883 4.263413 4.618109 6.363019 1.539861 2.529309 3.048293 2.512916 2.503625 0.000000 4.105213 1.380647 3.050058 4.031319 4.618340 4.270727 3.681432 2.417182 3.947742 5.719844 4.627823 0.000000 3.179132 2.904623 1.345350 2.213714 1.326131 4.806316 3.301315 2.544963 5.384580 5.711702 5.450367 3.534823 0.000000 4.847359 2.343009 4.317805 5.382018 5.676554 5.063052 4.675005 3.648313 4.333924 6.441904 5.564088 1.395695 4.560817 0.000000 5.040841 2.457714 3.166812 3.712942 4.568569 5.017595 4.375450 2.888048 4.945791 6.513810 5.000644 1.394178 3.793094 2.418631 0.000000 4.636008 4.377696 2.091649 1.321553 1.361302 5.706236 4.287715 3.501007 6.629696 6.558456 5.873957 4.796141 2.104632 6.044042 4.466214 0.000000 6.902332 4.189515 5.454786 6.090055 6.526912 6.870523 6.456146 5.103271 6.321219 8.371907 6.923796 2.812339 5.766011 2.433818 2.442432 6.658273 0.000000 6.216816 3.628528 5.354806 6.259018 6.530706 6.315514 5.973939 4.819246 5.547906 7.739591 6.632994 2.409437 5.566103 1.387924 2.788974 6.854059 1.405098 0.000000 6.370878 3.703189 4.488403 4.912370 5.606002 6.280462 5.746491 4.278177 6.034435 7.801093 6.171460 2.404911 4.964951 2.775910 1.394745 5.527625 1.400271 2.400630 0.000000 8.383054 5.673541 6.850471 7.379843 7.760045 8.298097 7.931091 6.563527 7.693542 9.807154 8.264057 4.296776 7.112564 3.795265 3.802990 7.872267 1.484440 2.516805 2.513450 0.000000 9.251834 6.521933 7.523492 7.853432 8.499025 8.894681 8.620446 7.224517 8.377025 10.429676 8.623392 5.158537 7.944270 4.880777 4.398915 8.409425 2.512749 3.708471 3.036881 1.404102 0.000000 9.112033 6.492088 7.747622 8.379205 8.450333 9.258512 8.842605 7.523370 8.542404 10.724347 9.385146 5.162449 7.810348 4.394321 4.890181 8.743643 2.513580 3.039160 3.705170 1.404140 2.409615 0.000000 10.623565 7.892612 8.873394 9.164825 9.735606 10.269340 10.012358 8.613982 9.708188 11.802015 9.974232 6.521865 9.241410 6.148496 5.774260 9.658436 3.794913 4.885412 4.396362 2.433610 1.393286 2.783537 0.000000 10.502116 7.867989 9.064727 9.619853 9.694101 10.585727 10.204275 8.866277 9.850687 12.062890 10.639370 6.524985 9.127257 5.769682 6.157010 9.951720 3.795427 4.398618 4.882269 2.433508 2.783207 1.393398 2.409414 0.000000 11.196964 8.491334 9.573914 9.978392 10.285787 11.049282 10.738292 9.356612 10.383776 12.563119 10.911095 7.114943 9.779702 6.529311 6.535884 10.372516 4.302611 5.171016 5.168338 2.818171 2.418396 2.418644 1.395193 1.395180 0.000000 2.011236 3.284785 2.558247 3.009328 4.197291 2.149061 1.093479 2.114742 3.492993 2.651658 2.722227 4.496492 3.421763 5.615316 4.959420 3.923595 7.210746 6.867062 6.348798 8.668247 9.275574 9.633710 10.666511 10.979513 11.454139 0.000000 3.369053 2.080725 2.055513 2.508118 4.202216 2.789556 2.177438 1.089524 3.431655 4.183443 2.627545 2.630499 3.330690 3.935169 2.684177 3.754388 4.985235 4.927149 4.006913 6.378523 6.841347 7.485389 8.226777 8.769747 9.102917 2.521401 0.000000 3.510509 2.499064 4.391230 5.356194 6.445409 2.194853 2.895906 2.950001 1.091395 3.478007 2.754928 3.111272 5.209771 3.434834 4.080078 6.448500 5.292625 4.561951 5.060643 6.637457 7.300330 7.515639 8.624135 8.806546 9.307745 3.871599 3.042179 0.000000 2.769416 3.130394 4.806195 5.921249 6.608305 2.196749 2.831635 3.546999 1.094406 2.791673 3.484106 4.141090 5.332473 4.324320 5.328698 6.842207 6.556994 5.606136 6.407889 7.937930 8.771264 8.638031 10.086974 9.970809 10.636486 3.807217 4.056220 1.769846 0.000000 4.029430 4.067565 5.629057 6.500292 7.668095 2.164374 3.517740 4.204627 1.094304 2.704390 2.760083 4.861548 6.461819 5.133734 5.795876 7.619718 7.013846 6.240304 6.790963 8.309503 8.910042 9.169219 10.200348 10.426754 10.902112 4.296556 4.278139 1.767702 1.761581 0.000000 3.931536 5.238150 5.899462 6.509009 7.736203 2.174413 3.459106 4.760832 2.737896 1.093929 2.738463 6.365788 6.735217 6.986445 7.155979 7.551628 8.878397 8.226603 8.371404 10.266610 10.827540 11.201362 12.173827 12.506981 12.960491 3.655941 4.884141 3.732479 3.126750 2.474488 0.000000 3.229988 5.003523 4.944240 5.360022 6.544283 2.188887 2.721981 4.152842 3.475544 1.095045 2.749647 6.249880 5.738332 7.130268 6.889677 6.281264 8.937073 8.422157 8.223494 10.381511 10.948817 11.351894 12.332293 12.691326 13.147946 2.417081 4.358065 4.341772 3.805052 3.716055 1.770143 0.000000 2.594455 4.613080 5.150766 5.953564 6.706482 2.190302 2.750839 4.232021 2.770463 1.092279 3.471519 5.916673 5.687455 6.507022 6.866739 6.783851 8.624432 7.857358 8.158125 10.076469 10.822954 10.881069 12.192018 12.243342 12.853353 3.026832 4.738090 3.796662 2.606292 3.058530 1.769664 1.769930 0.000000 4.218204 3.440108 4.083027 4.417938 6.246125 2.200250 2.885160 2.828011 2.730555 3.475040 1.093444 3.966285 5.330152 4.915704 4.174270 5.720947 6.014673 5.848162 5.243657 7.302314 7.586998 8.474823 8.925993 9.691569 9.899002 3.231563 2.131613 2.519487 3.754009 3.060838 3.716497 3.792767 4.343513 0.000000 4.046918 4.316579 4.163492 4.226398 6.113011 2.191938 2.711249 3.248527 3.479206 2.808051 1.095058 5.165661 5.387844 6.260675 5.355087 5.454743 7.483441 7.321534 6.570517 8.822228 9.122925 9.986108 10.475275 11.234866 11.462407 2.452145 2.765824 3.751737 4.347487 3.784960 3.170110 2.607478 3.807838 1.773089 0.000000 4.634495 4.715825 5.352717 5.695216 7.450558 2.169260 3.477628 4.100441 2.792627 2.678552 1.093834 5.472182 6.521510 6.265822 5.875493 6.954274 7.613853 7.283130 6.952175 8.894652 9.191186 10.018511 10.504338 11.234862 11.461489 3.668941 3.667787 3.147564 3.798440 2.591603 2.454723 2.997514 3.701474 1.760728 1.768101 0.000000 0.965952 2.388989 3.294265 4.531437 4.660763 2.727618 1.963747 2.608837 2.776341 3.311728 4.122305 3.697845 3.422129 4.200277 4.826539 5.143819 6.418242 5.584551 6.068828 7.880593 8.832165 8.520605 10.181116 9.912020 10.673778 2.822982 3.582714 3.106177 2.240280 3.773766 4.198801 3.874566 2.902467 4.384009 4.565539 4.876854 0.000000 2.964349 2.772014 2.133017 3.239171 2.155522 4.897965 3.466423 2.874356 5.226795 5.756983 5.780247 3.446153 1.077477 4.194140 4.030503 3.161536 5.691265 5.259526 5.134545 7.043558 8.026107 7.591103 9.305919 8.934088 9.718016 3.826540 3.827803 5.069723 4.971103 6.319149 6.765865 5.938286 5.557948 5.688705 5.884191 6.800207 2.955838 0.000000 4.567620 2.526379 4.704283 5.907765 6.053579 4.921662 4.637782 3.926477 3.989587 6.154289 5.667971 2.142990 4.838294 1.083861 3.393483 6.552553 3.419786 2.156902 3.859624 4.672145 5.811688 5.080653 7.022249 6.429943 7.293662 5.664616 4.393282 3.233221 3.742999 4.757233 6.664533 6.942220 6.069806 5.180964 6.447416 6.295960 3.770880 4.278100 0.000000 4.973065 2.757846 2.657750 2.858542 4.071853 4.900603 4.144859 2.629629 5.154034 6.347731 4.709391 2.168365 3.488757 3.409561 1.081660 3.691743 3.409725 3.870154 2.140347 4.653248 5.053065 5.796213 6.399847 7.001895 7.266999 4.505537 2.219770 4.418387 5.637035 6.011758 7.037658 6.557742 6.792925 3.923563 4.851042 5.652065 4.968246 4.006394 4.299537 0.000000 5.624775 5.416525 3.132891 2.101758 2.154625 6.591835 5.225607 4.485911 7.599560 7.379974 6.618019 5.754845 3.146628 7.014074 5.261733 1.079470 7.404370 7.734447 6.205724 8.524227 8.951207 9.413689 10.142685 10.554141 10.892829 4.729283 4.597969 7.423789 7.861928 8.556259 8.354825 6.991343 7.655308 6.466379 6.073299 7.671866 6.186086 4.175135 7.578331 4.398378 0.000000 6.915777 4.477057 6.330866 7.295462 7.440785 7.039607 6.792970 5.753774 6.097451 8.401398 7.438124 3.385241 6.452308 2.134479 3.872751 7.856183 2.159867 1.084024 3.389233 2.731955 3.984169 2.803149 4.952262 4.062414 4.990591 7.742857 5.916254 5.139460 6.046162 6.701503 8.827035 9.162351 8.443939 6.686365 8.200790 8.008516 6.188064 6.024510 2.470829 4.954076 8.750846 0.000000 7.159092 4.584597 4.970621 5.117734 5.913398 6.996632 6.435799 4.930189 6.890714 8.514712 6.710292 3.379108 5.483675 3.859654 2.134977 5.665241 2.154931 3.389607 1.084079 2.727538 2.801210 3.978846 4.060131 4.947161 4.986851 6.908462 4.513425 5.934170 7.344953 7.620227 9.084218 8.844071 8.947839 5.743376 6.988212 7.488755 6.953319 5.806366 4.943325 2.435583 6.178434 4.296223 0.000000 8.964141 6.269911 7.145607 7.354947 8.263017 8.400553 8.188367 6.801004 7.996630 9.938169 7.968524 4.968900 7.726812 4.939379 4.053346 8.011737 2.721924 3.976338 2.795057 2.156897 1.084427 3.395704 2.145670 3.867444 3.396519 8.773627 6.277200 6.932998 8.510495 8.494486 10.306535 10.400217 10.425464 6.902399 8.412970 8.511018 8.630001 7.928968 5.923120 4.551748 8.513496 4.454023 2.379281 0.000000 8.706160 6.216291 7.550563 8.312050 8.153339 9.083395 8.602342 7.354523 8.317736 10.491883 9.387467 4.977477 7.464950 4.053122 4.951128 8.607071 2.724476 2.798247 3.973783 2.157623 3.396091 1.084383 3.867692 2.145186 3.396299 9.435650 7.473087 7.347525 8.278915 8.991667 11.008859 11.150377 10.542059 8.557082 10.014459 10.051281 8.055858 7.111759 4.583906 5.915314 9.339015 2.380629 4.448515 4.298085 0.000000 11.338078 8.616424 9.494247 9.668538 10.394145 10.825135 10.625579 9.227548 10.323448 12.359376 10.390154 7.269283 9.952088 7.009596 6.414658 10.197187 4.659176 5.806144 5.065654 3.411595 2.147603 3.868319 1.084823 3.395062 2.154293 11.225049 8.735164 9.241098 10.786948 10.763008 12.690386 12.850621 12.823511 9.315273 10.847043 10.873377 10.946632 10.100687 7.910868 6.924966 10.610153 5.930112 4.571745 2.463015 4.952507 0.000000 11.134724 8.576539 9.808129 10.422624 10.318694 11.357908 10.946599 9.643516 10.565575 12.803177 11.508877 7.274475 9.758234 6.411941 7.019025 10.682206 4.660080 5.067620 5.803080 3.411572 3.867997 2.147726 3.394972 1.084830 2.154131 11.750222 9.630551 9.547199 10.596878 11.148533 13.259166 13.461078 12.913039 10.594123 12.127972 12.109070 10.498074 9.479729 6.958745 7.892847 11.296055 4.572928 5.924649 4.952265 2.462301 4.295388 0.000000 12.280337 9.575737 10.635101 11.007183 11.294666 12.116192 11.819944 10.435034 11.435463 13.630443 11.950580 8.199431 10.826479 7.597838 7.604149 11.374325 5.387100 6.230914 6.228326 3.902660 3.401884 3.402186 2.156091 2.156226 1.084489 12.530042 10.164935 10.356227 11.690002 11.927094 14.010178 14.217931 13.926374 10.927520 12.499106 12.478173 11.751841 10.766763 8.336756 8.308490 11.856812 5.987565 5.983966 4.291561 4.291270 2.485962 2.485937 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4054112 0.1009374 0.0900220 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= 688 RedAO= T EigKep= 1.23D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.26D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04107051150 -1091.04107051 1 1.086285838501e+03 -6.786528061367e+03 2.484926747340e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 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= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.52D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 5.26D+01 1.22D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 4.25D-01 7.67D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.82D-03 3.31D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 4.48D-06 1.92D-04. 125 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 6.94D-09 1.01D-05. 43 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 9.35D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.19D-14 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 891 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.366 6.087 300.242 -2.815 21.917 346.609 456.239 6.750 328.740 -2.592 27.637 409.904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT191980.800S Sun Jul 11 02:34:32 2021 -6.53024750e-01 -1.90008030e+00 4.00983790e-01 4.46366039e+02 6.08694481e+00 3.00242078e+02 -2.81518494e+00 2.19171058e+01 3.46609147e+02 -10.9747 -9.5473 -3.5610 0.0006 0.0009 0.0011 10.9897 19.0594 31.2903 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 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/octanol/CONF9/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 bitertanol_RS CONF9 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 16 16 14 14 14 12 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 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 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 0 0 2 2 2 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.3305185329 48 48 48 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 -0.0525639186 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.733315 0.000000 2.942762 2.344981 0.000000 4.021085 3.547274 1.358782 0.000000 4.289836 4.154672 2.186057 2.257804 0.000000 2.495109 3.140794 3.877882 4.607325 5.876716 0.000000 1.426535 2.387494 2.477301 3.331693 4.349665 1.557841 0.000000 2.424757 1.407330 1.469346 2.457714 3.621365 2.618328 1.540459 0.000000 3.067255 3.025459 4.604222 5.561616 6.610132 1.538826 2.581656 3.200214 0.000000 2.911360 4.490009 4.939170 5.583071 6.691243 1.540859 2.491860 3.913668 2.509016 0.000000 3.816865 3.808883 4.263413 4.618109 6.363019 1.539861 2.529309 3.048293 2.512916 2.503625 0.000000 4.105213 1.380647 3.050058 4.031319 4.618340 4.270727 3.681432 2.417182 3.947742 5.719844 4.627823 0.000000 3.179132 2.904623 1.345350 2.213714 1.326131 4.806316 3.301315 2.544963 5.384580 5.711702 5.450367 3.534823 0.000000 4.847359 2.343009 4.317805 5.382018 5.676554 5.063052 4.675005 3.648313 4.333924 6.441904 5.564088 1.395695 4.560817 0.000000 5.040841 2.457714 3.166812 3.712942 4.568569 5.017595 4.375450 2.888048 4.945791 6.513810 5.000644 1.394178 3.793094 2.418631 0.000000 4.636008 4.377696 2.091649 1.321553 1.361302 5.706236 4.287715 3.501007 6.629696 6.558456 5.873957 4.796141 2.104632 6.044042 4.466214 0.000000 6.902332 4.189515 5.454786 6.090055 6.526912 6.870523 6.456146 5.103271 6.321219 8.371907 6.923796 2.812339 5.766011 2.433818 2.442432 6.658273 0.000000 6.216816 3.628528 5.354806 6.259018 6.530706 6.315514 5.973939 4.819246 5.547906 7.739591 6.632994 2.409437 5.566103 1.387924 2.788974 6.854059 1.405098 0.000000 6.370878 3.703189 4.488403 4.912370 5.606002 6.280462 5.746491 4.278177 6.034435 7.801093 6.171460 2.404911 4.964951 2.775910 1.394745 5.527625 1.400271 2.400630 0.000000 8.383054 5.673541 6.850471 7.379843 7.760045 8.298097 7.931091 6.563527 7.693542 9.807154 8.264057 4.296776 7.112564 3.795265 3.802990 7.872267 1.484440 2.516805 2.513450 0.000000 9.251834 6.521933 7.523492 7.853432 8.499025 8.894681 8.620446 7.224517 8.377025 10.429676 8.623392 5.158537 7.944270 4.880777 4.398915 8.409425 2.512749 3.708471 3.036881 1.404102 0.000000 9.112033 6.492088 7.747622 8.379205 8.450333 9.258512 8.842605 7.523370 8.542404 10.724347 9.385146 5.162449 7.810348 4.394321 4.890181 8.743643 2.513580 3.039160 3.705170 1.404140 2.409615 0.000000 10.623565 7.892612 8.873394 9.164825 9.735606 10.269340 10.012358 8.613982 9.708188 11.802015 9.974232 6.521865 9.241410 6.148496 5.774260 9.658436 3.794913 4.885412 4.396362 2.433610 1.393286 2.783537 0.000000 10.502116 7.867989 9.064727 9.619853 9.694101 10.585727 10.204275 8.866277 9.850687 12.062890 10.639370 6.524985 9.127257 5.769682 6.157010 9.951720 3.795427 4.398618 4.882269 2.433508 2.783207 1.393398 2.409414 0.000000 11.196964 8.491334 9.573914 9.978392 10.285787 11.049282 10.738292 9.356612 10.383776 12.563119 10.911095 7.114943 9.779702 6.529311 6.535884 10.372516 4.302611 5.171016 5.168338 2.818171 2.418396 2.418644 1.395193 1.395180 0.000000 2.011236 3.284785 2.558247 3.009328 4.197291 2.149061 1.093479 2.114742 3.492993 2.651658 2.722227 4.496492 3.421763 5.615316 4.959420 3.923595 7.210746 6.867062 6.348798 8.668247 9.275574 9.633710 10.666511 10.979513 11.454139 0.000000 3.369053 2.080725 2.055513 2.508118 4.202216 2.789556 2.177438 1.089524 3.431655 4.183443 2.627545 2.630499 3.330690 3.935169 2.684177 3.754388 4.985235 4.927149 4.006913 6.378523 6.841347 7.485389 8.226777 8.769747 9.102917 2.521401 0.000000 3.510509 2.499064 4.391230 5.356194 6.445409 2.194853 2.895906 2.950001 1.091395 3.478007 2.754928 3.111272 5.209771 3.434834 4.080078 6.448500 5.292625 4.561951 5.060643 6.637457 7.300330 7.515639 8.624135 8.806546 9.307745 3.871599 3.042179 0.000000 2.769416 3.130394 4.806195 5.921249 6.608305 2.196749 2.831635 3.546999 1.094406 2.791673 3.484106 4.141090 5.332473 4.324320 5.328698 6.842207 6.556994 5.606136 6.407889 7.937930 8.771264 8.638031 10.086974 9.970809 10.636486 3.807217 4.056220 1.769846 0.000000 4.029430 4.067565 5.629057 6.500292 7.668095 2.164374 3.517740 4.204627 1.094304 2.704390 2.760083 4.861548 6.461819 5.133734 5.795876 7.619718 7.013846 6.240304 6.790963 8.309503 8.910042 9.169219 10.200348 10.426754 10.902112 4.296556 4.278139 1.767702 1.761581 0.000000 3.931536 5.238150 5.899462 6.509009 7.736203 2.174413 3.459106 4.760832 2.737896 1.093929 2.738463 6.365788 6.735217 6.986445 7.155979 7.551628 8.878397 8.226603 8.371404 10.266610 10.827540 11.201362 12.173827 12.506981 12.960491 3.655941 4.884141 3.732479 3.126750 2.474488 0.000000 3.229988 5.003523 4.944240 5.360022 6.544283 2.188887 2.721981 4.152842 3.475544 1.095045 2.749647 6.249880 5.738332 7.130268 6.889677 6.281264 8.937073 8.422157 8.223494 10.381511 10.948817 11.351894 12.332293 12.691326 13.147946 2.417081 4.358065 4.341772 3.805052 3.716055 1.770143 0.000000 2.594455 4.613080 5.150766 5.953564 6.706482 2.190302 2.750839 4.232021 2.770463 1.092279 3.471519 5.916673 5.687455 6.507022 6.866739 6.783851 8.624432 7.857358 8.158125 10.076469 10.822954 10.881069 12.192018 12.243342 12.853353 3.026832 4.738090 3.796662 2.606292 3.058530 1.769664 1.769930 0.000000 4.218204 3.440108 4.083027 4.417938 6.246125 2.200250 2.885160 2.828011 2.730555 3.475040 1.093444 3.966285 5.330152 4.915704 4.174270 5.720947 6.014673 5.848162 5.243657 7.302314 7.586998 8.474823 8.925993 9.691569 9.899002 3.231563 2.131613 2.519487 3.754009 3.060838 3.716497 3.792767 4.343513 0.000000 4.046918 4.316579 4.163492 4.226398 6.113011 2.191938 2.711249 3.248527 3.479206 2.808051 1.095058 5.165661 5.387844 6.260675 5.355087 5.454743 7.483441 7.321534 6.570517 8.822228 9.122925 9.986108 10.475275 11.234866 11.462407 2.452145 2.765824 3.751737 4.347487 3.784960 3.170110 2.607478 3.807838 1.773089 0.000000 4.634495 4.715825 5.352717 5.695216 7.450558 2.169260 3.477628 4.100441 2.792627 2.678552 1.093834 5.472182 6.521510 6.265822 5.875493 6.954274 7.613853 7.283130 6.952175 8.894652 9.191186 10.018511 10.504338 11.234862 11.461489 3.668941 3.667787 3.147564 3.798440 2.591603 2.454723 2.997514 3.701474 1.760728 1.768101 0.000000 0.965952 2.388989 3.294265 4.531437 4.660763 2.727618 1.963747 2.608837 2.776341 3.311728 4.122305 3.697845 3.422129 4.200277 4.826539 5.143819 6.418242 5.584551 6.068828 7.880593 8.832165 8.520605 10.181116 9.912020 10.673778 2.822982 3.582714 3.106177 2.240280 3.773766 4.198801 3.874566 2.902467 4.384009 4.565539 4.876854 0.000000 2.964349 2.772014 2.133017 3.239171 2.155522 4.897965 3.466423 2.874356 5.226795 5.756983 5.780247 3.446153 1.077477 4.194140 4.030503 3.161536 5.691265 5.259526 5.134545 7.043558 8.026107 7.591103 9.305919 8.934088 9.718016 3.826540 3.827803 5.069723 4.971103 6.319149 6.765865 5.938286 5.557948 5.688705 5.884191 6.800207 2.955838 0.000000 4.567620 2.526379 4.704283 5.907765 6.053579 4.921662 4.637782 3.926477 3.989587 6.154289 5.667971 2.142990 4.838294 1.083861 3.393483 6.552553 3.419786 2.156902 3.859624 4.672145 5.811688 5.080653 7.022249 6.429943 7.293662 5.664616 4.393282 3.233221 3.742999 4.757233 6.664533 6.942220 6.069806 5.180964 6.447416 6.295960 3.770880 4.278100 0.000000 4.973065 2.757846 2.657750 2.858542 4.071853 4.900603 4.144859 2.629629 5.154034 6.347731 4.709391 2.168365 3.488757 3.409561 1.081660 3.691743 3.409725 3.870154 2.140347 4.653248 5.053065 5.796213 6.399847 7.001895 7.266999 4.505537 2.219770 4.418387 5.637035 6.011758 7.037658 6.557742 6.792925 3.923563 4.851042 5.652065 4.968246 4.006394 4.299537 0.000000 5.624775 5.416525 3.132891 2.101758 2.154625 6.591835 5.225607 4.485911 7.599560 7.379974 6.618019 5.754845 3.146628 7.014074 5.261733 1.079470 7.404370 7.734447 6.205724 8.524227 8.951207 9.413689 10.142685 10.554141 10.892829 4.729283 4.597969 7.423789 7.861928 8.556259 8.354825 6.991343 7.655308 6.466379 6.073299 7.671866 6.186086 4.175135 7.578331 4.398378 0.000000 6.915777 4.477057 6.330866 7.295462 7.440785 7.039607 6.792970 5.753774 6.097451 8.401398 7.438124 3.385241 6.452308 2.134479 3.872751 7.856183 2.159867 1.084024 3.389233 2.731955 3.984169 2.803149 4.952262 4.062414 4.990591 7.742857 5.916254 5.139460 6.046162 6.701503 8.827035 9.162351 8.443939 6.686365 8.200790 8.008516 6.188064 6.024510 2.470829 4.954076 8.750846 0.000000 7.159092 4.584597 4.970621 5.117734 5.913398 6.996632 6.435799 4.930189 6.890714 8.514712 6.710292 3.379108 5.483675 3.859654 2.134977 5.665241 2.154931 3.389607 1.084079 2.727538 2.801210 3.978846 4.060131 4.947161 4.986851 6.908462 4.513425 5.934170 7.344953 7.620227 9.084218 8.844071 8.947839 5.743376 6.988212 7.488755 6.953319 5.806366 4.943325 2.435583 6.178434 4.296223 0.000000 8.964141 6.269911 7.145607 7.354947 8.263017 8.400553 8.188367 6.801004 7.996630 9.938169 7.968524 4.968900 7.726812 4.939379 4.053346 8.011737 2.721924 3.976338 2.795057 2.156897 1.084427 3.395704 2.145670 3.867444 3.396519 8.773627 6.277200 6.932998 8.510495 8.494486 10.306535 10.400217 10.425464 6.902399 8.412970 8.511018 8.630001 7.928968 5.923120 4.551748 8.513496 4.454023 2.379281 0.000000 8.706160 6.216291 7.550563 8.312050 8.153339 9.083395 8.602342 7.354523 8.317736 10.491883 9.387467 4.977477 7.464950 4.053122 4.951128 8.607071 2.724476 2.798247 3.973783 2.157623 3.396091 1.084383 3.867692 2.145186 3.396299 9.435650 7.473087 7.347525 8.278915 8.991667 11.008859 11.150377 10.542059 8.557082 10.014459 10.051281 8.055858 7.111759 4.583906 5.915314 9.339015 2.380629 4.448515 4.298085 0.000000 11.338078 8.616424 9.494247 9.668538 10.394145 10.825135 10.625579 9.227548 10.323448 12.359376 10.390154 7.269283 9.952088 7.009596 6.414658 10.197187 4.659176 5.806144 5.065654 3.411595 2.147603 3.868319 1.084823 3.395062 2.154293 11.225049 8.735164 9.241098 10.786948 10.763008 12.690386 12.850621 12.823511 9.315273 10.847043 10.873377 10.946632 10.100687 7.910868 6.924966 10.610153 5.930112 4.571745 2.463015 4.952507 0.000000 11.134724 8.576539 9.808129 10.422624 10.318694 11.357908 10.946599 9.643516 10.565575 12.803177 11.508877 7.274475 9.758234 6.411941 7.019025 10.682206 4.660080 5.067620 5.803080 3.411572 3.867997 2.147726 3.394972 1.084830 2.154131 11.750222 9.630551 9.547199 10.596878 11.148533 13.259166 13.461078 12.913039 10.594123 12.127972 12.109070 10.498074 9.479729 6.958745 7.892847 11.296055 4.572928 5.924649 4.952265 2.462301 4.295388 0.000000 12.280337 9.575737 10.635101 11.007183 11.294666 12.116192 11.819944 10.435034 11.435463 13.630443 11.950580 8.199431 10.826479 7.597838 7.604149 11.374325 5.387100 6.230914 6.228326 3.902660 3.401884 3.402186 2.156091 2.156226 1.084489 12.530042 10.164935 10.356227 11.690002 11.927094 14.010178 14.217931 13.926374 10.927520 12.499106 12.478173 11.751841 10.766763 8.336756 8.308490 11.856812 5.987565 5.983966 4.291561 4.291270 2.485962 2.485937 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4054112 0.1009374 0.0900220 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= 688 RedAO= T EigKep= 1.23D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.26D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04107051162 -1091.04107051 1 1.086285838448e+03 -6.786528061484e+03 2.484926747509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. PT1456.300S Sun Jul 11 02:38:14 2021 GINC-ALPEDRETE PAULAPLA 11-Jul-2021 0 Wavefunction bitertanol_RS CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0410705 RMSD=3.708e-09 Dipole=-0.6266368,1.850054,-0.6181907 Quadrupole=2.4941039,-8.3382031,5.8440993,8.4655567,-5.602808,7.8896124 PG=C01 [X(C20H23N3O2)] 0 4.0170975617 0.3035849819 1.3626495766 0 1.3857917812 0.3832890591 0.627199113 0 2.2955119938 -1.7066106287 0.0761417294 0 2.4622082291 -2.6274313742 -0.9090431276 0 2.3324653264 -3.6334070965 1.1080978685 0 3.9012635556 1.7429732707 -0.6721256862 0 3.6825521477 0.3435618018 -0.0235262886 0 2.2857114309 -0.2705909606 -0.2348704499 0 3.0198687675 2.8386058069 -0.0470516745 0 5.383693968 2.1096501476 -0.4667116652 0 3.6180307637 1.6582619305 -2.1833418859 0 0.0259564741 0.3048640693 0.401626088 0 2.2262954342 -2.321573445 1.2707107488 0 -0.7573929894 1.127381132 1.2126713681 0 -0.5744072425 -0.5217547832 -0.5470563453 0 2.4793326357 -3.7662376635 -0.2387237868 0 -2.7719764622 0.3116924471 0.11742102 0 -2.1379504423 1.1272701804 1.0698625166 0 -1.9626543535 -0.5061589931 -0.680624541 0 -4.2484824986 0.3163978925 -0.035781683 0 -4.8412610777 0.232337483 -1.3058404873 0 -5.0901230109 0.4054985462 1.0846251384 0 -6.2270145422 0.2358304636 -1.4504821413 0 -6.475942274 0.4112381043 0.9396106653 0 -7.0513933301 0.3259847645 -0.3285042484 0 4.3816941869 -0.3450903144 -0.505868937 0 1.9868119072 -0.1928334245 -1.2797028432 0 1.9580879976 2.6611496154 -0.2267032483 0 3.1734421499 2.9207417982 1.0334077145 0 3.2787126895 3.8074261916 -0.485103233 0 5.5996751891 3.0754572206 -0.9328125591 0 6.0423370065 1.3616020334 -0.9202930907 0 5.6338062422 2.1815618765 0.59411166 0 2.5535151454 1.5309245014 -2.398309244 0 4.1627267527 0.8293046496 -2.6473322286 0 3.9386337852 2.5829767948 -2.6717975776 0 3.3844828515 0.8458263462 1.8513574428 0 2.0910104022 -1.7893094964 2.1977220188 0 -0.2707644019 1.7683656051 1.9386777388 0 0.0059834143 -1.1886803559 -1.1702304495 0 2.5947814592 -4.7177868659 -0.7351921037 0 -2.7292000207 1.7890873128 1.6923810632 0 -2.4179214564 -1.1690321315 -1.4076451928 0 -4.2128620792 0.1836519247 -2.1882949204 0 -4.6583762155 0.4486944341 2.0784139258 0 -6.6627454682 0.1770710075 -2.4422110303 0 -7.1069383721 0.4734784554 1.8198530856 0 -8.1300006115 0.3296524554 -0.4412394257 Gaussian 16 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/octanol/CONF9/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 bitertanol_RS CONF9 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 16 16 14 14 14 12 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 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 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 0 0 2 2 2 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.3305185329 48 48 48 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 -0.0525639186 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.733315 0.000000 2.942762 2.344981 0.000000 4.021085 3.547274 1.358782 0.000000 4.289836 4.154672 2.186057 2.257804 0.000000 2.495109 3.140794 3.877882 4.607325 5.876716 0.000000 1.426535 2.387494 2.477301 3.331693 4.349665 1.557841 0.000000 2.424757 1.407330 1.469346 2.457714 3.621365 2.618328 1.540459 0.000000 3.067255 3.025459 4.604222 5.561616 6.610132 1.538826 2.581656 3.200214 0.000000 2.911360 4.490009 4.939170 5.583071 6.691243 1.540859 2.491860 3.913668 2.509016 0.000000 3.816865 3.808883 4.263413 4.618109 6.363019 1.539861 2.529309 3.048293 2.512916 2.503625 0.000000 4.105213 1.380647 3.050058 4.031319 4.618340 4.270727 3.681432 2.417182 3.947742 5.719844 4.627823 0.000000 3.179132 2.904623 1.345350 2.213714 1.326131 4.806316 3.301315 2.544963 5.384580 5.711702 5.450367 3.534823 0.000000 4.847359 2.343009 4.317805 5.382018 5.676554 5.063052 4.675005 3.648313 4.333924 6.441904 5.564088 1.395695 4.560817 0.000000 5.040841 2.457714 3.166812 3.712942 4.568569 5.017595 4.375450 2.888048 4.945791 6.513810 5.000644 1.394178 3.793094 2.418631 0.000000 4.636008 4.377696 2.091649 1.321553 1.361302 5.706236 4.287715 3.501007 6.629696 6.558456 5.873957 4.796141 2.104632 6.044042 4.466214 0.000000 6.902332 4.189515 5.454786 6.090055 6.526912 6.870523 6.456146 5.103271 6.321219 8.371907 6.923796 2.812339 5.766011 2.433818 2.442432 6.658273 0.000000 6.216816 3.628528 5.354806 6.259018 6.530706 6.315514 5.973939 4.819246 5.547906 7.739591 6.632994 2.409437 5.566103 1.387924 2.788974 6.854059 1.405098 0.000000 6.370878 3.703189 4.488403 4.912370 5.606002 6.280462 5.746491 4.278177 6.034435 7.801093 6.171460 2.404911 4.964951 2.775910 1.394745 5.527625 1.400271 2.400630 0.000000 8.383054 5.673541 6.850471 7.379843 7.760045 8.298097 7.931091 6.563527 7.693542 9.807154 8.264057 4.296776 7.112564 3.795265 3.802990 7.872267 1.484440 2.516805 2.513450 0.000000 9.251834 6.521933 7.523492 7.853432 8.499025 8.894681 8.620446 7.224517 8.377025 10.429676 8.623392 5.158537 7.944270 4.880777 4.398915 8.409425 2.512749 3.708471 3.036881 1.404102 0.000000 9.112033 6.492088 7.747622 8.379205 8.450333 9.258512 8.842605 7.523370 8.542404 10.724347 9.385146 5.162449 7.810348 4.394321 4.890181 8.743643 2.513580 3.039160 3.705170 1.404140 2.409615 0.000000 10.623565 7.892612 8.873394 9.164825 9.735606 10.269340 10.012358 8.613982 9.708188 11.802015 9.974232 6.521865 9.241410 6.148496 5.774260 9.658436 3.794913 4.885412 4.396362 2.433610 1.393286 2.783537 0.000000 10.502116 7.867989 9.064727 9.619853 9.694101 10.585727 10.204275 8.866277 9.850687 12.062890 10.639370 6.524985 9.127257 5.769682 6.157010 9.951720 3.795427 4.398618 4.882269 2.433508 2.783207 1.393398 2.409414 0.000000 11.196964 8.491334 9.573914 9.978392 10.285787 11.049282 10.738292 9.356612 10.383776 12.563119 10.911095 7.114943 9.779702 6.529311 6.535884 10.372516 4.302611 5.171016 5.168338 2.818171 2.418396 2.418644 1.395193 1.395180 0.000000 2.011236 3.284785 2.558247 3.009328 4.197291 2.149061 1.093479 2.114742 3.492993 2.651658 2.722227 4.496492 3.421763 5.615316 4.959420 3.923595 7.210746 6.867062 6.348798 8.668247 9.275574 9.633710 10.666511 10.979513 11.454139 0.000000 3.369053 2.080725 2.055513 2.508118 4.202216 2.789556 2.177438 1.089524 3.431655 4.183443 2.627545 2.630499 3.330690 3.935169 2.684177 3.754388 4.985235 4.927149 4.006913 6.378523 6.841347 7.485389 8.226777 8.769747 9.102917 2.521401 0.000000 3.510509 2.499064 4.391230 5.356194 6.445409 2.194853 2.895906 2.950001 1.091395 3.478007 2.754928 3.111272 5.209771 3.434834 4.080078 6.448500 5.292625 4.561951 5.060643 6.637457 7.300330 7.515639 8.624135 8.806546 9.307745 3.871599 3.042179 0.000000 2.769416 3.130394 4.806195 5.921249 6.608305 2.196749 2.831635 3.546999 1.094406 2.791673 3.484106 4.141090 5.332473 4.324320 5.328698 6.842207 6.556994 5.606136 6.407889 7.937930 8.771264 8.638031 10.086974 9.970809 10.636486 3.807217 4.056220 1.769846 0.000000 4.029430 4.067565 5.629057 6.500292 7.668095 2.164374 3.517740 4.204627 1.094304 2.704390 2.760083 4.861548 6.461819 5.133734 5.795876 7.619718 7.013846 6.240304 6.790963 8.309503 8.910042 9.169219 10.200348 10.426754 10.902112 4.296556 4.278139 1.767702 1.761581 0.000000 3.931536 5.238150 5.899462 6.509009 7.736203 2.174413 3.459106 4.760832 2.737896 1.093929 2.738463 6.365788 6.735217 6.986445 7.155979 7.551628 8.878397 8.226603 8.371404 10.266610 10.827540 11.201362 12.173827 12.506981 12.960491 3.655941 4.884141 3.732479 3.126750 2.474488 0.000000 3.229988 5.003523 4.944240 5.360022 6.544283 2.188887 2.721981 4.152842 3.475544 1.095045 2.749647 6.249880 5.738332 7.130268 6.889677 6.281264 8.937073 8.422157 8.223494 10.381511 10.948817 11.351894 12.332293 12.691326 13.147946 2.417081 4.358065 4.341772 3.805052 3.716055 1.770143 0.000000 2.594455 4.613080 5.150766 5.953564 6.706482 2.190302 2.750839 4.232021 2.770463 1.092279 3.471519 5.916673 5.687455 6.507022 6.866739 6.783851 8.624432 7.857358 8.158125 10.076469 10.822954 10.881069 12.192018 12.243342 12.853353 3.026832 4.738090 3.796662 2.606292 3.058530 1.769664 1.769930 0.000000 4.218204 3.440108 4.083027 4.417938 6.246125 2.200250 2.885160 2.828011 2.730555 3.475040 1.093444 3.966285 5.330152 4.915704 4.174270 5.720947 6.014673 5.848162 5.243657 7.302314 7.586998 8.474823 8.925993 9.691569 9.899002 3.231563 2.131613 2.519487 3.754009 3.060838 3.716497 3.792767 4.343513 0.000000 4.046918 4.316579 4.163492 4.226398 6.113011 2.191938 2.711249 3.248527 3.479206 2.808051 1.095058 5.165661 5.387844 6.260675 5.355087 5.454743 7.483441 7.321534 6.570517 8.822228 9.122925 9.986108 10.475275 11.234866 11.462407 2.452145 2.765824 3.751737 4.347487 3.784960 3.170110 2.607478 3.807838 1.773089 0.000000 4.634495 4.715825 5.352717 5.695216 7.450558 2.169260 3.477628 4.100441 2.792627 2.678552 1.093834 5.472182 6.521510 6.265822 5.875493 6.954274 7.613853 7.283130 6.952175 8.894652 9.191186 10.018511 10.504338 11.234862 11.461489 3.668941 3.667787 3.147564 3.798440 2.591603 2.454723 2.997514 3.701474 1.760728 1.768101 0.000000 0.965952 2.388989 3.294265 4.531437 4.660763 2.727618 1.963747 2.608837 2.776341 3.311728 4.122305 3.697845 3.422129 4.200277 4.826539 5.143819 6.418242 5.584551 6.068828 7.880593 8.832165 8.520605 10.181116 9.912020 10.673778 2.822982 3.582714 3.106177 2.240280 3.773766 4.198801 3.874566 2.902467 4.384009 4.565539 4.876854 0.000000 2.964349 2.772014 2.133017 3.239171 2.155522 4.897965 3.466423 2.874356 5.226795 5.756983 5.780247 3.446153 1.077477 4.194140 4.030503 3.161536 5.691265 5.259526 5.134545 7.043558 8.026107 7.591103 9.305919 8.934088 9.718016 3.826540 3.827803 5.069723 4.971103 6.319149 6.765865 5.938286 5.557948 5.688705 5.884191 6.800207 2.955838 0.000000 4.567620 2.526379 4.704283 5.907765 6.053579 4.921662 4.637782 3.926477 3.989587 6.154289 5.667971 2.142990 4.838294 1.083861 3.393483 6.552553 3.419786 2.156902 3.859624 4.672145 5.811688 5.080653 7.022249 6.429943 7.293662 5.664616 4.393282 3.233221 3.742999 4.757233 6.664533 6.942220 6.069806 5.180964 6.447416 6.295960 3.770880 4.278100 0.000000 4.973065 2.757846 2.657750 2.858542 4.071853 4.900603 4.144859 2.629629 5.154034 6.347731 4.709391 2.168365 3.488757 3.409561 1.081660 3.691743 3.409725 3.870154 2.140347 4.653248 5.053065 5.796213 6.399847 7.001895 7.266999 4.505537 2.219770 4.418387 5.637035 6.011758 7.037658 6.557742 6.792925 3.923563 4.851042 5.652065 4.968246 4.006394 4.299537 0.000000 5.624775 5.416525 3.132891 2.101758 2.154625 6.591835 5.225607 4.485911 7.599560 7.379974 6.618019 5.754845 3.146628 7.014074 5.261733 1.079470 7.404370 7.734447 6.205724 8.524227 8.951207 9.413689 10.142685 10.554141 10.892829 4.729283 4.597969 7.423789 7.861928 8.556259 8.354825 6.991343 7.655308 6.466379 6.073299 7.671866 6.186086 4.175135 7.578331 4.398378 0.000000 6.915777 4.477057 6.330866 7.295462 7.440785 7.039607 6.792970 5.753774 6.097451 8.401398 7.438124 3.385241 6.452308 2.134479 3.872751 7.856183 2.159867 1.084024 3.389233 2.731955 3.984169 2.803149 4.952262 4.062414 4.990591 7.742857 5.916254 5.139460 6.046162 6.701503 8.827035 9.162351 8.443939 6.686365 8.200790 8.008516 6.188064 6.024510 2.470829 4.954076 8.750846 0.000000 7.159092 4.584597 4.970621 5.117734 5.913398 6.996632 6.435799 4.930189 6.890714 8.514712 6.710292 3.379108 5.483675 3.859654 2.134977 5.665241 2.154931 3.389607 1.084079 2.727538 2.801210 3.978846 4.060131 4.947161 4.986851 6.908462 4.513425 5.934170 7.344953 7.620227 9.084218 8.844071 8.947839 5.743376 6.988212 7.488755 6.953319 5.806366 4.943325 2.435583 6.178434 4.296223 0.000000 8.964141 6.269911 7.145607 7.354947 8.263017 8.400553 8.188367 6.801004 7.996630 9.938169 7.968524 4.968900 7.726812 4.939379 4.053346 8.011737 2.721924 3.976338 2.795057 2.156897 1.084427 3.395704 2.145670 3.867444 3.396519 8.773627 6.277200 6.932998 8.510495 8.494486 10.306535 10.400217 10.425464 6.902399 8.412970 8.511018 8.630001 7.928968 5.923120 4.551748 8.513496 4.454023 2.379281 0.000000 8.706160 6.216291 7.550563 8.312050 8.153339 9.083395 8.602342 7.354523 8.317736 10.491883 9.387467 4.977477 7.464950 4.053122 4.951128 8.607071 2.724476 2.798247 3.973783 2.157623 3.396091 1.084383 3.867692 2.145186 3.396299 9.435650 7.473087 7.347525 8.278915 8.991667 11.008859 11.150377 10.542059 8.557082 10.014459 10.051281 8.055858 7.111759 4.583906 5.915314 9.339015 2.380629 4.448515 4.298085 0.000000 11.338078 8.616424 9.494247 9.668538 10.394145 10.825135 10.625579 9.227548 10.323448 12.359376 10.390154 7.269283 9.952088 7.009596 6.414658 10.197187 4.659176 5.806144 5.065654 3.411595 2.147603 3.868319 1.084823 3.395062 2.154293 11.225049 8.735164 9.241098 10.786948 10.763008 12.690386 12.850621 12.823511 9.315273 10.847043 10.873377 10.946632 10.100687 7.910868 6.924966 10.610153 5.930112 4.571745 2.463015 4.952507 0.000000 11.134724 8.576539 9.808129 10.422624 10.318694 11.357908 10.946599 9.643516 10.565575 12.803177 11.508877 7.274475 9.758234 6.411941 7.019025 10.682206 4.660080 5.067620 5.803080 3.411572 3.867997 2.147726 3.394972 1.084830 2.154131 11.750222 9.630551 9.547199 10.596878 11.148533 13.259166 13.461078 12.913039 10.594123 12.127972 12.109070 10.498074 9.479729 6.958745 7.892847 11.296055 4.572928 5.924649 4.952265 2.462301 4.295388 0.000000 12.280337 9.575737 10.635101 11.007183 11.294666 12.116192 11.819944 10.435034 11.435463 13.630443 11.950580 8.199431 10.826479 7.597838 7.604149 11.374325 5.387100 6.230914 6.228326 3.902660 3.401884 3.402186 2.156091 2.156226 1.084489 12.530042 10.164935 10.356227 11.690002 11.927094 14.010178 14.217931 13.926374 10.927520 12.499106 12.478173 11.751841 10.766763 8.336756 8.308490 11.856812 5.987565 5.983966 4.291561 4.291270 2.485962 2.485937 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4054112 0.1009374 0.0900220 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= 688 RedAO= T EigKep= 1.23D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.26D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04107051163 -1091.04107051169 -0.000000000060 -1091.04107051 2 1.086285838431e+03 -6.786528061404e+03 2.484926747447e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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 4.6086 269.03 0.7528 0.000 90 91 0.69799 -1090.87170699 2 Singlet-A 4.7125 263.09 0.0225 0.000 88 91 0.24204 90 92 0.64056 3 Singlet-A 4.8550 255.37 0.0065 0.000 88 91 0.11583 89 91 -0.33724 90 93 0.59184 4 Singlet-A 5.1718 239.73 0.0005 0.000 90 94 0.68547 5 Singlet-A 5.4714 226.60 0.0571 0.000 87 93 0.21304 89 91 0.52258 90 93 0.31414 90 95 -0.21230 6 Singlet-A 5.5716 222.53 0.0041 0.000 88 91 0.25687 89 91 0.15987 90 92 -0.11438 90 95 0.56583 90 96 -0.19952 7 Singlet-A 5.6691 218.70 0.0950 0.000 87 92 0.24132 88 91 0.53473 90 92 -0.20036 90 93 -0.13776 90 95 -0.24192 8 Singlet-A 5.7054 217.31 0.0063 0.000 87 91 0.51547 90 97 0.44749 9 Singlet-A 5.7876 214.22 0.0113 0.000 89 92 0.68581 90 97 -0.10560 10 Singlet-A 5.8405 212.28 0.0025 0.000 90 95 0.21039 90 96 0.63840 PT94119.300S Sun Jul 11 06:21:21 2021 GINC-ALPEDRETE PAULAPLA 11-Jul-2021 0 Electronic spectrum bitertanol_RS CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0410705 RMSD=2.144e-09 PG=C01 [X(C20H23N3O2)] 0 4.0170975617 0.3035849819 1.3626495766 0 1.3857917812 0.3832890591 0.627199113 0 2.2955119938 -1.7066106287 0.0761417294 0 2.4622082291 -2.6274313742 -0.9090431276 0 2.3324653264 -3.6334070965 1.1080978685 0 3.9012635556 1.7429732707 -0.6721256862 0 3.6825521477 0.3435618018 -0.0235262886 0 2.2857114309 -0.2705909606 -0.2348704499 0 3.0198687675 2.8386058069 -0.0470516745 0 5.383693968 2.1096501476 -0.4667116652 0 3.6180307637 1.6582619305 -2.1833418859 0 0.0259564741 0.3048640693 0.401626088 0 2.2262954342 -2.321573445 1.2707107488 0 -0.7573929894 1.127381132 1.2126713681 0 -0.5744072425 -0.5217547832 -0.5470563453 0 2.4793326357 -3.7662376635 -0.2387237868 0 -2.7719764622 0.3116924471 0.11742102 0 -2.1379504423 1.1272701804 1.0698625166 0 -1.9626543535 -0.5061589931 -0.680624541 0 -4.2484824986 0.3163978925 -0.035781683 0 -4.8412610777 0.232337483 -1.3058404873 0 -5.0901230109 0.4054985462 1.0846251384 0 -6.2270145422 0.2358304636 -1.4504821413 0 -6.475942274 0.4112381043 0.9396106653 0 -7.0513933301 0.3259847645 -0.3285042484 0 4.3816941869 -0.3450903144 -0.505868937 0 1.9868119072 -0.1928334245 -1.2797028432 0 1.9580879976 2.6611496154 -0.2267032483 0 3.1734421499 2.9207417982 1.0334077145 0 3.2787126895 3.8074261916 -0.485103233 0 5.5996751891 3.0754572206 -0.9328125591 0 6.0423370065 1.3616020334 -0.9202930907 0 5.6338062422 2.1815618765 0.59411166 0 2.5535151454 1.5309245014 -2.398309244 0 4.1627267527 0.8293046496 -2.6473322286 0 3.9386337852 2.5829767948 -2.6717975776 0 3.3844828515 0.8458263462 1.8513574428 0 2.0910104022 -1.7893094964 2.1977220188 0 -0.2707644019 1.7683656051 1.9386777388 0 0.0059834143 -1.1886803559 -1.1702304495 0 2.5947814592 -4.7177868659 -0.7351921037 0 -2.7292000207 1.7890873128 1.6923810632 0 -2.4179214564 -1.1690321315 -1.4076451928 0 -4.2128620792 0.1836519247 -2.1882949204 0 -4.6583762155 0.4486944341 2.0784139258 0 -6.6627454682 0.1770710075 -2.4422110303 0 -7.1069383721 0.4734784554 1.8198530856 0 -8.1300006115 0.3296524554 -0.4412394257 Gaussian 16 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/octanol/CONF9/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 bitertanol_RS CONF9 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 16 16 14 14 14 12 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 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 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 0 0 2 2 2 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 90 90 2124.3305185329 48 48 48 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 -0.0525639186 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.733315 0.000000 2.942762 2.344981 0.000000 4.021085 3.547274 1.358782 0.000000 4.289836 4.154672 2.186057 2.257804 0.000000 2.495109 3.140794 3.877882 4.607325 5.876716 0.000000 1.426535 2.387494 2.477301 3.331693 4.349665 1.557841 0.000000 2.424757 1.407330 1.469346 2.457714 3.621365 2.618328 1.540459 0.000000 3.067255 3.025459 4.604222 5.561616 6.610132 1.538826 2.581656 3.200214 0.000000 2.911360 4.490009 4.939170 5.583071 6.691243 1.540859 2.491860 3.913668 2.509016 0.000000 3.816865 3.808883 4.263413 4.618109 6.363019 1.539861 2.529309 3.048293 2.512916 2.503625 0.000000 4.105213 1.380647 3.050058 4.031319 4.618340 4.270727 3.681432 2.417182 3.947742 5.719844 4.627823 0.000000 3.179132 2.904623 1.345350 2.213714 1.326131 4.806316 3.301315 2.544963 5.384580 5.711702 5.450367 3.534823 0.000000 4.847359 2.343009 4.317805 5.382018 5.676554 5.063052 4.675005 3.648313 4.333924 6.441904 5.564088 1.395695 4.560817 0.000000 5.040841 2.457714 3.166812 3.712942 4.568569 5.017595 4.375450 2.888048 4.945791 6.513810 5.000644 1.394178 3.793094 2.418631 0.000000 4.636008 4.377696 2.091649 1.321553 1.361302 5.706236 4.287715 3.501007 6.629696 6.558456 5.873957 4.796141 2.104632 6.044042 4.466214 0.000000 6.902332 4.189515 5.454786 6.090055 6.526912 6.870523 6.456146 5.103271 6.321219 8.371907 6.923796 2.812339 5.766011 2.433818 2.442432 6.658273 0.000000 6.216816 3.628528 5.354806 6.259018 6.530706 6.315514 5.973939 4.819246 5.547906 7.739591 6.632994 2.409437 5.566103 1.387924 2.788974 6.854059 1.405098 0.000000 6.370878 3.703189 4.488403 4.912370 5.606002 6.280462 5.746491 4.278177 6.034435 7.801093 6.171460 2.404911 4.964951 2.775910 1.394745 5.527625 1.400271 2.400630 0.000000 8.383054 5.673541 6.850471 7.379843 7.760045 8.298097 7.931091 6.563527 7.693542 9.807154 8.264057 4.296776 7.112564 3.795265 3.802990 7.872267 1.484440 2.516805 2.513450 0.000000 9.251834 6.521933 7.523492 7.853432 8.499025 8.894681 8.620446 7.224517 8.377025 10.429676 8.623392 5.158537 7.944270 4.880777 4.398915 8.409425 2.512749 3.708471 3.036881 1.404102 0.000000 9.112033 6.492088 7.747622 8.379205 8.450333 9.258512 8.842605 7.523370 8.542404 10.724347 9.385146 5.162449 7.810348 4.394321 4.890181 8.743643 2.513580 3.039160 3.705170 1.404140 2.409615 0.000000 10.623565 7.892612 8.873394 9.164825 9.735606 10.269340 10.012358 8.613982 9.708188 11.802015 9.974232 6.521865 9.241410 6.148496 5.774260 9.658436 3.794913 4.885412 4.396362 2.433610 1.393286 2.783537 0.000000 10.502116 7.867989 9.064727 9.619853 9.694101 10.585727 10.204275 8.866277 9.850687 12.062890 10.639370 6.524985 9.127257 5.769682 6.157010 9.951720 3.795427 4.398618 4.882269 2.433508 2.783207 1.393398 2.409414 0.000000 11.196964 8.491334 9.573914 9.978392 10.285787 11.049282 10.738292 9.356612 10.383776 12.563119 10.911095 7.114943 9.779702 6.529311 6.535884 10.372516 4.302611 5.171016 5.168338 2.818171 2.418396 2.418644 1.395193 1.395180 0.000000 2.011236 3.284785 2.558247 3.009328 4.197291 2.149061 1.093479 2.114742 3.492993 2.651658 2.722227 4.496492 3.421763 5.615316 4.959420 3.923595 7.210746 6.867062 6.348798 8.668247 9.275574 9.633710 10.666511 10.979513 11.454139 0.000000 3.369053 2.080725 2.055513 2.508118 4.202216 2.789556 2.177438 1.089524 3.431655 4.183443 2.627545 2.630499 3.330690 3.935169 2.684177 3.754388 4.985235 4.927149 4.006913 6.378523 6.841347 7.485389 8.226777 8.769747 9.102917 2.521401 0.000000 3.510509 2.499064 4.391230 5.356194 6.445409 2.194853 2.895906 2.950001 1.091395 3.478007 2.754928 3.111272 5.209771 3.434834 4.080078 6.448500 5.292625 4.561951 5.060643 6.637457 7.300330 7.515639 8.624135 8.806546 9.307745 3.871599 3.042179 0.000000 2.769416 3.130394 4.806195 5.921249 6.608305 2.196749 2.831635 3.546999 1.094406 2.791673 3.484106 4.141090 5.332473 4.324320 5.328698 6.842207 6.556994 5.606136 6.407889 7.937930 8.771264 8.638031 10.086974 9.970809 10.636486 3.807217 4.056220 1.769846 0.000000 4.029430 4.067565 5.629057 6.500292 7.668095 2.164374 3.517740 4.204627 1.094304 2.704390 2.760083 4.861548 6.461819 5.133734 5.795876 7.619718 7.013846 6.240304 6.790963 8.309503 8.910042 9.169219 10.200348 10.426754 10.902112 4.296556 4.278139 1.767702 1.761581 0.000000 3.931536 5.238150 5.899462 6.509009 7.736203 2.174413 3.459106 4.760832 2.737896 1.093929 2.738463 6.365788 6.735217 6.986445 7.155979 7.551628 8.878397 8.226603 8.371404 10.266610 10.827540 11.201362 12.173827 12.506981 12.960491 3.655941 4.884141 3.732479 3.126750 2.474488 0.000000 3.229988 5.003523 4.944240 5.360022 6.544283 2.188887 2.721981 4.152842 3.475544 1.095045 2.749647 6.249880 5.738332 7.130268 6.889677 6.281264 8.937073 8.422157 8.223494 10.381511 10.948817 11.351894 12.332293 12.691326 13.147946 2.417081 4.358065 4.341772 3.805052 3.716055 1.770143 0.000000 2.594455 4.613080 5.150766 5.953564 6.706482 2.190302 2.750839 4.232021 2.770463 1.092279 3.471519 5.916673 5.687455 6.507022 6.866739 6.783851 8.624432 7.857358 8.158125 10.076469 10.822954 10.881069 12.192018 12.243342 12.853353 3.026832 4.738090 3.796662 2.606292 3.058530 1.769664 1.769930 0.000000 4.218204 3.440108 4.083027 4.417938 6.246125 2.200250 2.885160 2.828011 2.730555 3.475040 1.093444 3.966285 5.330152 4.915704 4.174270 5.720947 6.014673 5.848162 5.243657 7.302314 7.586998 8.474823 8.925993 9.691569 9.899002 3.231563 2.131613 2.519487 3.754009 3.060838 3.716497 3.792767 4.343513 0.000000 4.046918 4.316579 4.163492 4.226398 6.113011 2.191938 2.711249 3.248527 3.479206 2.808051 1.095058 5.165661 5.387844 6.260675 5.355087 5.454743 7.483441 7.321534 6.570517 8.822228 9.122925 9.986108 10.475275 11.234866 11.462407 2.452145 2.765824 3.751737 4.347487 3.784960 3.170110 2.607478 3.807838 1.773089 0.000000 4.634495 4.715825 5.352717 5.695216 7.450558 2.169260 3.477628 4.100441 2.792627 2.678552 1.093834 5.472182 6.521510 6.265822 5.875493 6.954274 7.613853 7.283130 6.952175 8.894652 9.191186 10.018511 10.504338 11.234862 11.461489 3.668941 3.667787 3.147564 3.798440 2.591603 2.454723 2.997514 3.701474 1.760728 1.768101 0.000000 0.965952 2.388989 3.294265 4.531437 4.660763 2.727618 1.963747 2.608837 2.776341 3.311728 4.122305 3.697845 3.422129 4.200277 4.826539 5.143819 6.418242 5.584551 6.068828 7.880593 8.832165 8.520605 10.181116 9.912020 10.673778 2.822982 3.582714 3.106177 2.240280 3.773766 4.198801 3.874566 2.902467 4.384009 4.565539 4.876854 0.000000 2.964349 2.772014 2.133017 3.239171 2.155522 4.897965 3.466423 2.874356 5.226795 5.756983 5.780247 3.446153 1.077477 4.194140 4.030503 3.161536 5.691265 5.259526 5.134545 7.043558 8.026107 7.591103 9.305919 8.934088 9.718016 3.826540 3.827803 5.069723 4.971103 6.319149 6.765865 5.938286 5.557948 5.688705 5.884191 6.800207 2.955838 0.000000 4.567620 2.526379 4.704283 5.907765 6.053579 4.921662 4.637782 3.926477 3.989587 6.154289 5.667971 2.142990 4.838294 1.083861 3.393483 6.552553 3.419786 2.156902 3.859624 4.672145 5.811688 5.080653 7.022249 6.429943 7.293662 5.664616 4.393282 3.233221 3.742999 4.757233 6.664533 6.942220 6.069806 5.180964 6.447416 6.295960 3.770880 4.278100 0.000000 4.973065 2.757846 2.657750 2.858542 4.071853 4.900603 4.144859 2.629629 5.154034 6.347731 4.709391 2.168365 3.488757 3.409561 1.081660 3.691743 3.409725 3.870154 2.140347 4.653248 5.053065 5.796213 6.399847 7.001895 7.266999 4.505537 2.219770 4.418387 5.637035 6.011758 7.037658 6.557742 6.792925 3.923563 4.851042 5.652065 4.968246 4.006394 4.299537 0.000000 5.624775 5.416525 3.132891 2.101758 2.154625 6.591835 5.225607 4.485911 7.599560 7.379974 6.618019 5.754845 3.146628 7.014074 5.261733 1.079470 7.404370 7.734447 6.205724 8.524227 8.951207 9.413689 10.142685 10.554141 10.892829 4.729283 4.597969 7.423789 7.861928 8.556259 8.354825 6.991343 7.655308 6.466379 6.073299 7.671866 6.186086 4.175135 7.578331 4.398378 0.000000 6.915777 4.477057 6.330866 7.295462 7.440785 7.039607 6.792970 5.753774 6.097451 8.401398 7.438124 3.385241 6.452308 2.134479 3.872751 7.856183 2.159867 1.084024 3.389233 2.731955 3.984169 2.803149 4.952262 4.062414 4.990591 7.742857 5.916254 5.139460 6.046162 6.701503 8.827035 9.162351 8.443939 6.686365 8.200790 8.008516 6.188064 6.024510 2.470829 4.954076 8.750846 0.000000 7.159092 4.584597 4.970621 5.117734 5.913398 6.996632 6.435799 4.930189 6.890714 8.514712 6.710292 3.379108 5.483675 3.859654 2.134977 5.665241 2.154931 3.389607 1.084079 2.727538 2.801210 3.978846 4.060131 4.947161 4.986851 6.908462 4.513425 5.934170 7.344953 7.620227 9.084218 8.844071 8.947839 5.743376 6.988212 7.488755 6.953319 5.806366 4.943325 2.435583 6.178434 4.296223 0.000000 8.964141 6.269911 7.145607 7.354947 8.263017 8.400553 8.188367 6.801004 7.996630 9.938169 7.968524 4.968900 7.726812 4.939379 4.053346 8.011737 2.721924 3.976338 2.795057 2.156897 1.084427 3.395704 2.145670 3.867444 3.396519 8.773627 6.277200 6.932998 8.510495 8.494486 10.306535 10.400217 10.425464 6.902399 8.412970 8.511018 8.630001 7.928968 5.923120 4.551748 8.513496 4.454023 2.379281 0.000000 8.706160 6.216291 7.550563 8.312050 8.153339 9.083395 8.602342 7.354523 8.317736 10.491883 9.387467 4.977477 7.464950 4.053122 4.951128 8.607071 2.724476 2.798247 3.973783 2.157623 3.396091 1.084383 3.867692 2.145186 3.396299 9.435650 7.473087 7.347525 8.278915 8.991667 11.008859 11.150377 10.542059 8.557082 10.014459 10.051281 8.055858 7.111759 4.583906 5.915314 9.339015 2.380629 4.448515 4.298085 0.000000 11.338078 8.616424 9.494247 9.668538 10.394145 10.825135 10.625579 9.227548 10.323448 12.359376 10.390154 7.269283 9.952088 7.009596 6.414658 10.197187 4.659176 5.806144 5.065654 3.411595 2.147603 3.868319 1.084823 3.395062 2.154293 11.225049 8.735164 9.241098 10.786948 10.763008 12.690386 12.850621 12.823511 9.315273 10.847043 10.873377 10.946632 10.100687 7.910868 6.924966 10.610153 5.930112 4.571745 2.463015 4.952507 0.000000 11.134724 8.576539 9.808129 10.422624 10.318694 11.357908 10.946599 9.643516 10.565575 12.803177 11.508877 7.274475 9.758234 6.411941 7.019025 10.682206 4.660080 5.067620 5.803080 3.411572 3.867997 2.147726 3.394972 1.084830 2.154131 11.750222 9.630551 9.547199 10.596878 11.148533 13.259166 13.461078 12.913039 10.594123 12.127972 12.109070 10.498074 9.479729 6.958745 7.892847 11.296055 4.572928 5.924649 4.952265 2.462301 4.295388 0.000000 12.280337 9.575737 10.635101 11.007183 11.294666 12.116192 11.819944 10.435034 11.435463 13.630443 11.950580 8.199431 10.826479 7.597838 7.604149 11.374325 5.387100 6.230914 6.228326 3.902660 3.401884 3.402186 2.156091 2.156226 1.084489 12.530042 10.164935 10.356227 11.690002 11.927094 14.010178 14.217931 13.926374 10.927520 12.499106 12.478173 11.751841 10.766763 8.336756 8.308490 11.856812 5.987565 5.983966 4.291561 4.291270 2.485962 2.485937 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4054112 0.1009374 0.0900220 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= 1182 RedAO= T EigKep= 1.16D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.83D-07 NBFU= 1177 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= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04766402801 -1091.11418675629 -0.066522728278 -1091.11423732381 -0.000050567520 -1091.11446459076 -0.000227266957 -1091.11448577826 -0.000021187498 -1091.11449089011 -0.000005111854 -1091.11449109138 -0.000000201263 -1091.11449113040 -0.000000039018 -1091.11449113187 -0.000000001479 -1091.11449113212 -0.000000000245 -1091.11449113226 -0.000000000143 -1091.11449113213 0.000000000133 -1091.11449113 12 1.085940397097e+03 -6.786594243364e+03 2.485264950120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1836679504 LenY= 1834903948 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. PT58862.100S Sun Jul 11 08:24:33 2021 GINC-ALPEDRETE PAULAPLA 11-Jul-2021 0 Single Point bitertanol_RS CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1144911 RMSD=3.047e-09 Dipole=-0.5698997,1.833085,-0.5729603 Quadrupole=2.4116166,-8.2021597,5.7905431,8.362564,-5.3097023,7.6698802 PG=C01 [X(C20H23N3O2)] 0 4.0170975617 0.3035849819 1.3626495766 0 1.3857917812 0.3832890591 0.627199113 0 2.2955119938 -1.7066106287 0.0761417294 0 2.4622082291 -2.6274313742 -0.9090431276 0 2.3324653264 -3.6334070965 1.1080978685 0 3.9012635556 1.7429732707 -0.6721256862 0 3.6825521477 0.3435618018 -0.0235262886 0 2.2857114309 -0.2705909606 -0.2348704499 0 3.0198687675 2.8386058069 -0.0470516745 0 5.383693968 2.1096501476 -0.4667116652 0 3.6180307637 1.6582619305 -2.1833418859 0 0.0259564741 0.3048640693 0.401626088 0 2.2262954342 -2.321573445 1.2707107488 0 -0.7573929894 1.127381132 1.2126713681 0 -0.5744072425 -0.5217547832 -0.5470563453 0 2.4793326357 -3.7662376635 -0.2387237868 0 -2.7719764622 0.3116924471 0.11742102 0 -2.1379504423 1.1272701804 1.0698625166 0 -1.9626543535 -0.5061589931 -0.680624541 0 -4.2484824986 0.3163978925 -0.035781683 0 -4.8412610777 0.232337483 -1.3058404873 0 -5.0901230109 0.4054985462 1.0846251384 0 -6.2270145422 0.2358304636 -1.4504821413 0 -6.475942274 0.4112381043 0.9396106653 0 -7.0513933301 0.3259847645 -0.3285042484 0 4.3816941869 -0.3450903144 -0.505868937 0 1.9868119072 -0.1928334245 -1.2797028432 0 1.9580879976 2.6611496154 -0.2267032483 0 3.1734421499 2.9207417982 1.0334077145 0 3.2787126895 3.8074261916 -0.485103233 0 5.5996751891 3.0754572206 -0.9328125591 0 6.0423370065 1.3616020334 -0.9202930907 0 5.6338062422 2.1815618765 0.59411166 0 2.5535151454 1.5309245014 -2.398309244 0 4.1627267527 0.8293046496 -2.6473322286 0 3.9386337852 2.5829767948 -2.6717975776 0 3.3844828515 0.8458263462 1.8513574428 0 2.0910104022 -1.7893094964 2.1977220188 0 -0.2707644019 1.7683656051 1.9386777388 0 0.0059834143 -1.1886803559 -1.1702304495 0 2.5947814592 -4.7177868659 -0.7351921037 0 -2.7292000207 1.7890873128 1.6923810632 0 -2.4179214564 -1.1690321315 -1.4076451928 0 -4.2128620792 0.1836519247 -2.1882949204 0 -4.6583762155 0.4486944341 2.0784139258 0 -6.6627454682 0.1770710075 -2.4422110303 0 -7.1069383721 0.4734784554 1.8198530856 0 -8.1300006115 0.3296524554 -0.4412394257