Gaussian 16 GINC-CIBELES2-176 PAULAPLA Optimization bitertanol_RR CONF88 octanol EM64L-G16RevC.01 8-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-2508788/Gau-5295.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508788/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF88/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_RR CONF88 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 1.4096 0.9613 1.3879 1.3586 1.3336 1.4508 1.335 1.307 1.3096 1.3487 1.5511 1.5316 1.5281 1.5344 1.5349 1.0992 1.0962 1.0931 1.0876 1.092 1.0921 1.0918 1.092 1.0903 1.0916 1.0937 1.3891 1.3922 1.0789 1.3881 1.0808 1.3812 1.0829 1.079 1.392 1.3975 1.4761 1.0826 1.0828 1.3964 1.3965 1.3868 1.083 1.3866 1.083 1.3881 1.0825 1.3882 1.0824 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 48 109.0044 120.6696 120.9361 110.0926 128.7757 102.4394 102.5447 111.2459 111.8628 107.5798 110.0166 107.1144 108.8474 112.0087 102.5282 110.6686 115.8069 107.8515 107.8535 109.626 109.6692 112.3384 109.7923 106.2975 109.0503 111.4054 113.3725 109.8552 107.7872 107.0711 107.0632 112.4948 110.2677 112.0636 106.5727 108.0608 107.0852 112.7712 109.883 111.9605 106.9034 108.1304 106.8994 125.0868 115.4206 119.4867 109.9317 123.1727 126.895 119.5394 122.5315 117.9284 120.2223 119.6589 120.117 114.9857 121.7761 123.2381 117.4612 121.1805 121.357 121.9279 117.9825 120.0725 121.3607 118.4477 120.1848 120.857 120.9219 118.2198 120.8921 119.9625 119.1291 120.899 119.9609 119.1289 120.2987 119.5927 120.1054 120.2927 119.5706 120.1349 119.3967 120.2962 120.3071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -83.0646 152.1274 37.3247 70.8844 -168.5026 -47.0613 6.0188 -174.8737 176.1157 0.7714 50.6246 -69.9137 172.2706 -134.9867 104.475 -13.3407 -0.7287 179.525 -175.6052 4.6485 -0.5887 179.2835 0.3345 -179.931 0.1738 -179.6963 165.0821 -77.8305 43.0674 -71.433 45.6544 166.5523 48.0563 165.1437 -73.9584 -51.8721 69.9213 -170.3482 -176.404 -54.6106 65.1198 65.4369 -172.7697 -53.0392 -69.2626 171.9204 52.7372 54.9128 -63.9042 176.9127 171.997 53.18 -66.0032 -67.0916 173.7556 55.1269 173.2193 54.0665 -64.5622 54.3017 -64.8511 176.5202 -179.829 -59.3169 56.7736 57.9037 178.4158 -65.4937 -62.9931 57.5191 173.6095 179.4289 -0.897 0.355 -179.971 -179.2735 0.2448 -0.1126 179.4058 -0.2042 178.2893 -179.8932 -1.3997 -0.2923 178.7646 -179.8084 -0.7515 -0.1873 -178.65 179.3982 0.9354 0.4359 -178.6049 -179.1488 1.8104 -144.0631 35.519 35.5062 -144.9118 179.5089 0.9895 -0.0842 -178.6036 -179.2666 1.9637 0.3262 -178.4435 -0.1938 -179.5396 178.3377 -1.0081 -0.292 -179.8011 178.4878 -1.0213 0.2317 -179.8092 179.5741 -0.4667 0.0088 -179.9503 179.5151 -0.4441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2138.3322971142 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= 1.49D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.00D-07 NBFU= 684 Berny optimization. local minimum Step number 25 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00166 0.00288 0.00345 0.00375 0.00409 0.00594 0.00831 0.00884 0.01145 0.01818 0.01829 0.02149 0.02156 0.02192 0.02206 0.02212 0.02221 0.02233 0.02237 0.02243 0.02246 0.02250 0.02252 0.02257 0.02261 0.02275 0.02410 0.02555 0.02635 0.03029 0.04093 0.04756 0.04969 0.05237 0.05281 0.05359 0.05393 0.05461 0.05610 0.05646 0.05661 0.05901 0.06154 0.06221 0.06868 0.08257 0.08733 0.13505 0.15015 0.15096 0.15544 0.15952 0.15994 0.15996 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16030 0.16032 0.16048 0.16052 0.16224 0.16467 0.16675 0.18982 0.20226 0.20494 0.21910 0.22003 0.22008 0.22487 0.23156 0.23272 0.23617 0.24831 0.24962 0.25026 0.25370 0.25722 0.27182 0.29075 0.29564 0.29728 0.30940 0.33509 0.33807 0.34340 0.34423 0.34465 0.34577 0.34589 0.34607 0.34625 0.34819 0.34903 0.35169 0.35441 0.35533 0.35636 0.35651 0.35652 0.35665 0.35699 0.35710 0.35719 0.35880 0.36122 0.36156 0.37422 0.38363 0.40626 0.42884 0.42916 0.43023 0.43736 0.46573 0.46660 0.46999 0.47252 0.47418 0.47702 0.48016 0.48454 0.49460 0.50696 0.52764 0.55180 0.55606 0.56928 0.60301 0.66263 -2.47813543e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 2.71127 1.81985 2.65669 2.60615 2.56789 2.76566 2.54304 2.49415 2.50085 2.57622 2.94885 2.91182 2.90492 2.91500 2.90892 2.06879 2.06271 2.06925 2.05775 2.06831 2.06767 2.06755 2.06724 2.06413 2.06670 2.07081 2.63453 2.63881 2.03852 2.63538 2.04280 2.62246 2.04807 2.04006 2.64578 2.65520 2.80503 2.04872 2.04854 2.65351 2.65351 2.63304 2.04930 2.63299 2.04928 2.63651 2.05007 2.63659 2.05008 2.04941 1.90087 2.10434 2.11949 1.91510 2.24802 1.79043 1.79534 1.94140 1.94060 1.87383 1.91914 1.87953 1.90753 1.94744 1.79505 1.91733 2.02351 1.89554 1.88134 1.91435 1.90069 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0.00003 0.00002 -0.00000 -0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00011 0.00011 0.00013 0.00013 0.00000 -0.00003 -0.00000 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 2.71133 1.81984 2.65661 2.60620 2.56789 2.76572 2.54302 2.49416 2.50088 2.57621 2.94881 2.91184 2.90492 2.91499 2.90893 2.06878 2.06272 2.06926 2.05775 2.06832 2.06768 2.06755 2.06725 2.06414 2.06671 2.07082 2.63452 2.63879 2.03852 2.63539 2.04280 2.62248 2.04807 2.04006 2.64578 2.65520 2.80505 2.04873 2.04854 2.65351 2.65350 2.63305 2.04930 2.63300 2.04928 2.63651 2.05007 2.63660 2.05008 2.04941 1.90085 2.10432 2.11945 1.91512 2.24805 1.79042 1.79534 1.94141 1.94061 1.87384 1.91913 1.87952 1.90752 1.94738 1.79504 1.91732 2.02351 1.89558 1.88138 1.91436 1.90075 1.96352 1.93047 1.85015 1.90447 1.94076 1.96076 1.90935 1.88589 1.87974 1.88475 1.94971 1.92083 1.94249 1.87350 1.89305 1.88162 1.95436 1.91603 1.94108 1.87935 1.89118 1.87924 2.18231 2.00691 2.09375 1.92162 2.14401 2.21755 2.08297 2.12353 2.07665 2.09470 2.07613 2.11233 2.00226 2.12701 2.15391 2.05302 2.11556 2.11460 2.12557 2.06741 2.08994 2.11636 2.07565 2.09104 2.10978 2.11071 2.06270 2.11011 2.08800 2.08486 2.11024 2.08783 2.08491 2.09968 2.08773 2.09573 2.09954 2.08801 2.09559 2.08410 2.09966 2.09943 -1.51654 2.58612 0.58669 1.26894 -2.89934 -0.78568 0.20478 -2.95949 3.11457 0.00628 1.00571 -1.09118 3.12978 -2.17611 2.01019 -0.05204 -0.00508 3.13533 -3.11021 0.03020 -0.00563 3.13382 0.00149 -3.13885 0.00276 -3.13665 2.93021 -1.30613 0.81430 -1.20773 0.83911 2.95954 0.87800 2.92484 -1.23792 -0.91370 1.20252 -2.98777 -3.07123 -0.95501 1.13789 1.13507 -3.03190 -0.93900 -1.18824 3.01558 0.93068 0.96976 -1.10961 3.08867 3.02941 0.95004 -1.13486 -1.14595 3.05074 0.97282 3.04512 0.95862 -1.11930 0.96083 -1.12567 3.07959 -3.12647 -1.02145 1.00732 1.02687 3.13189 -1.12253 -1.10112 1.00390 3.03266 3.11559 -0.03410 -0.00228 3.13122 -3.11694 0.01607 0.00322 3.13623 0.00121 3.11758 -3.13251 -0.01614 -0.00308 3.12094 -3.13592 -0.01189 -0.00102 -3.11707 3.13642 0.02037 0.00195 -3.12192 -3.13548 0.02383 -2.46510 0.67562 0.67218 -2.47028 3.14079 0.02157 0.00005 -3.11918 -3.13874 0.02416 0.00200 -3.11828 -0.00174 -3.13360 3.11752 -0.01434 -0.00237 -3.13445 3.11794 -0.01414 0.00139 -3.14035 3.13321 -0.00853 0.00065 -3.14080 3.13269 -0.00876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001556 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.615148e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 1.4347 0.963 1.4059 1.3791 1.3589 1.4635 1.3457 1.3198 1.3234 1.3633 1.5605 1.5409 1.5372 1.5426 1.5393 1.0948 1.0915 1.095 1.0889 1.0945 1.0942 1.0941 1.0939 1.0923 1.0937 1.0958 1.3941 1.3964 1.0787 1.3946 1.081 1.3877 1.0838 1.0796 1.4001 1.4051 1.4844 1.0841 1.084 1.4042 1.4042 1.3933 1.0844 1.3933 1.0844 1.3952 1.0849 1.3952 1.0849 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 48 108.912 120.5697 121.4376 109.7273 128.8021 102.5841 102.8656 111.2341 111.1883 107.3624 109.9587 107.6891 109.2932 111.5798 102.8488 109.855 115.9383 108.6067 107.793 109.6839 108.9016 112.4998 110.6102 106.0067 109.1209 111.1975 112.3426 109.3973 108.0535 107.7015 107.9888 111.7093 110.0557 111.296 107.3436 108.4648 107.8097 111.9777 109.7798 111.2143 107.6771 108.3585 107.6732 125.0392 114.9872 119.961 110.1012 122.8411 127.0576 119.3464 121.6682 118.9839 120.0181 118.9524 121.0277 114.7205 121.8694 123.41 117.628 121.2136 121.1579 121.7868 118.4526 119.7448 121.2594 118.9254 119.8076 120.8823 120.9352 118.1824 120.9009 119.6344 119.4524 120.9088 119.6244 119.4557 120.303 119.6178 120.0769 120.2953 119.6337 120.0688 119.4095 120.3018 120.2887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -86.8291 148.2343 33.6771 72.7184 -166.1065 -45.0029 11.7179 -169.5779 178.4477 0.3612 57.6341 -62.5057 179.3325 -124.6773 115.183 -2.9789 -0.2922 179.6409 -178.1973 1.7358 -0.3234 179.5535 0.0863 -179.8433 0.1582 -179.7166 167.8843 -74.8375 46.6496 -69.2019 48.0763 169.5634 50.3013 167.5796 -70.9333 -52.3458 68.9039 -171.1818 -175.9632 -54.7134 65.2009 65.0388 -173.7115 -53.7972 -68.0832 172.7784 53.3214 55.5608 -63.5775 176.9655 173.571 54.4326 -65.0244 -65.6621 174.7924 55.7362 174.4689 54.9234 -64.1327 55.0464 -64.499 176.4448 -179.1205 -58.5135 57.7303 58.8439 179.4509 -64.3053 -63.0763 57.5308 173.7745 178.5135 -1.9535 -0.1308 179.4022 -178.5911 0.9194 0.1843 179.6948 0.0693 178.6218 -179.4764 -0.9239 -0.1761 178.8179 -179.6763 -0.6823 -0.058 -178.5922 179.7027 1.1685 0.1112 -178.874 -179.6496 1.3652 -141.2462 38.7038 38.506 -141.544 179.9541 1.2373 0.0028 -178.714 -179.8365 1.3848 0.1148 -178.6638 -0.0998 -179.5423 178.6193 -0.8232 -0.1363 -179.5915 178.6444 -0.8108 0.0794 -179.9291 179.5193 -0.4892 0.0375 -179.954 179.4904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0524365654 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 3.538955 0.000000 2.697734 2.320242 0.000000 3.462512 2.809444 1.333555 0.000000 4.074277 4.397669 2.165464 2.239733 0.000000 2.455947 2.981084 3.862935 4.491250 5.867283 0.000000 1.409576 2.390887 2.443111 3.051923 4.360068 1.551141 0.000000 2.298170 1.387888 1.450761 2.423269 3.578794 2.614395 1.534935 0.000000 3.780352 2.978489 4.526259 4.861138 6.632540 1.531616 2.544346 3.288280 0.000000 3.090817 3.367614 4.366078 5.303120 6.332305 1.528142 2.550811 2.992731 2.506663 0.000000 2.785311 4.437255 4.917017 5.435584 6.687822 1.534392 2.489601 3.892802 2.466452 2.490888 0.000000 4.675361 1.358594 2.963520 3.454780 4.709267 4.184057 3.675870 2.386550 4.086554 4.223350 5.691057 0.000000 3.172253 3.506410 1.335017 2.187202 1.309571 4.846869 3.434754 2.512548 5.718344 5.130152 5.768420 3.873563 0.000000 5.031236 2.438239 3.152745 3.905043 4.474363 4.977447 4.355380 2.868194 5.188466 4.713421 6.453606 1.389104 3.594583 0.000000 5.856352 2.325515 4.165278 4.342815 5.819441 4.988345 4.695733 3.618593 4.466343 5.104099 6.480585 1.392248 5.140106 2.402469 0.000000 4.146721 3.994330 2.058543 1.307029 1.348678 5.616761 4.101679 3.452627 6.124767 6.346850 6.448150 4.428453 2.073920 4.562690 5.337109 0.000000 7.339347 4.164377 5.328330 5.705026 6.431877 6.858517 6.458591 5.073643 6.623130 6.579197 8.390254 2.809306 5.816013 2.430745 2.422742 6.315796 0.000000 6.411436 3.677943 4.426285 5.037017 5.430915 6.269204 5.731492 4.252822 6.343449 5.895083 7.769617 2.399554 4.713447 1.388130 2.758790 5.549216 1.392042 0.000000 7.069545 3.604344 5.191106 5.381933 6.576956 6.273526 5.989262 4.785855 5.768181 6.205125 7.786935 2.404582 5.968413 2.771284 1.381216 6.198684 1.397457 2.384287 0.000000 8.774540 5.640146 6.705173 7.043981 7.592903 8.302570 7.928271 6.525885 8.033141 7.941025 9.836209 4.285389 7.067944 3.783239 3.777959 7.532922 1.476142 2.498903 2.505746 0.000000 9.740585 6.449179 7.545801 7.669413 8.350691 9.208858 8.810037 7.453237 8.774301 8.997471 10.735364 5.141002 7.977864 4.871063 4.359303 8.130162 2.498662 3.694991 3.009272 1.396383 0.000000 9.357848 6.488605 7.419768 7.935210 8.205430 8.964813 8.639983 7.210490 8.843135 8.391778 10.483147 5.146587 7.608916 4.366624 4.871525 8.349331 2.499558 3.004187 3.705524 1.396493 2.396716 0.000000 11.069956 7.819462 8.855509 8.986774 9.534317 10.552553 10.170300 8.793248 10.119498 10.272687 12.082901 6.498156 9.203000 6.129297 5.733119 9.370897 3.774782 4.862605 4.369290 2.421053 1.386778 2.769022 0.000000 10.734006 7.851885 8.746983 9.213150 9.404910 10.340692 10.023048 8.587861 10.180144 9.747225 11.859792 6.502411 8.883094 5.735777 6.132100 9.559538 3.775282 4.359884 4.875689 2.421095 2.769152 1.386621 2.396997 0.000000 11.527067 8.443816 9.398325 9.691060 10.018653 11.071814 10.724345 9.303390 10.765291 10.616621 12.605042 7.089181 9.614710 6.499679 6.501277 10.028571 4.280112 5.137613 5.150551 2.804007 2.406695 2.406621 1.388068 1.388223 0.000000 2.071003 2.651838 2.647415 2.736934 4.415622 2.158651 1.099247 2.144517 2.630422 3.468483 2.813951 3.986522 3.766595 4.855247 4.812492 3.843649 6.781237 6.194025 6.158151 8.252694 8.992745 9.101666 10.373068 10.467272 11.050134 0.000000 2.497605 2.069913 2.049165 3.282322 3.866977 2.901394 2.157829 1.096249 3.803174 2.711853 4.153964 2.648977 2.605870 2.674857 3.988308 4.092195 5.027272 4.019325 4.982477 6.418025 7.497735 6.901835 8.781702 8.278143 9.132454 3.048811 0.000000 3.981088 3.285309 4.607718 4.646511 6.599021 2.182346 2.742662 3.617357 1.093059 3.469021 2.760384 4.469461 5.862115 5.674425 4.745229 5.904061 7.051132 6.839055 6.092446 8.468648 9.087257 9.395364 10.451738 10.721416 11.206800 2.368527 4.362584 0.000000 4.251789 2.400511 4.386941 4.734795 6.539256 2.202387 2.910730 3.123057 1.087637 2.753000 3.447114 3.272488 5.609687 4.446595 3.478262 6.024169 5.641492 5.486226 4.738130 7.022349 7.737826 7.860828 9.072179 9.178370 9.728188 3.056654 3.609868 1.761840 0.000000 4.575347 3.971018 5.579877 5.950831 7.687107 2.162043 3.485244 4.290040 1.091997 2.785508 2.633572 4.962462 6.733378 6.033614 5.218738 7.208935 7.324771 7.115793 6.439903 8.679216 9.417194 9.439327 10.727086 10.747846 11.342856 3.620130 4.665043 1.757279 1.752831 0.000000 3.632563 2.858145 4.203108 5.178360 6.215361 2.192006 2.903509 2.788163 2.742591 1.092089 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6.531447 5.012901 4.486282 6.956538 7.366619 7.254733 5.375361 3.142467 5.696195 6.032034 1.079553 7.161318 6.594527 6.884021 8.331539 8.703932 9.314683 9.939114 10.477097 10.766946 4.584782 5.182065 6.601974 6.866939 8.039415 7.264452 8.412434 7.342638 7.370708 8.290441 6.941485 5.185318 4.172396 5.562143 6.141825 0.000000 6.975472 4.587821 5.085189 5.955040 5.740236 6.939393 6.430652 4.949368 7.086859 6.400429 8.427455 3.381122 4.956580 2.135617 3.858809 6.248288 2.154474 1.084137 3.388848 2.727119 3.979826 2.799312 4.947838 4.058629 4.986508 7.004546 4.501339 7.648294 6.222195 7.808544 5.410799 7.144894 6.539908 8.651584 8.983293 8.970037 7.893332 4.610655 2.434972 4.942423 7.076330 0.000000 8.038668 4.474654 6.150164 6.322377 7.401102 7.062362 6.850558 5.753535 6.293965 7.139410 8.530748 3.386964 6.840306 3.870727 2.134533 7.060371 2.159550 3.388402 1.084041 2.732022 2.800647 3.986359 4.061092 4.954410 4.991494 6.909506 6.030235 6.475703 5.246902 6.887251 6.229540 7.671761 7.852565 9.233130 8.890130 8.763492 8.736931 7.124507 4.951504 2.470815 7.579820 4.295386 0.000000 9.602889 6.213690 7.306899 7.415297 7.961075 9.053437 8.590893 7.286163 8.473347 9.060864 10.551490 4.973108 7.649742 4.947219 4.045316 7.786389 2.722619 3.972587 2.793507 2.157226 1.084445 3.395830 2.145542 3.867614 3.396559 8.656644 7.468545 8.628929 7.449831 9.152581 8.102330 9.695592 9.615221 11.148048 11.019303 10.773522 10.336006 7.883970 5.914976 4.572573 8.164183 4.450195 2.373256 0.000000 8.959514 6.274157 7.282234 8.111033 8.099803 8.443364 8.264961 6.896878 8.331376 7.729243 9.951120 4.978667 7.294041 4.057601 4.945613 8.518569 2.723545 2.797275 3.979599 2.157106 3.395746 1.084431 3.867450 2.145544 3.396530 8.851752 6.433244 8.980124 7.348494 8.839929 6.647436 8.225315 8.012830 10.272928 10.307231 10.575593 9.888076 6.925444 4.549670 5.931436 9.308022 2.376211 4.457365 4.297894 0.000000 11.910097 8.575357 9.602130 9.772428 10.062744 11.354532 10.948625 9.596075 10.779355 11.205903 12.874314 7.272979 9.787631 7.016548 6.407813 10.024279 4.659356 5.802550 5.065955 3.411663 2.147645 3.868031 1.084851 3.394969 2.154183 11.078962 9.650575 11.000777 9.724152 11.382130 10.186307 11.776194 11.724953 13.445598 13.293586 13.159236 12.684993 9.897473 7.892467 6.952259 10.367008 5.925806 4.570353 2.462750 4.952292 0.000000 11.394918 8.619805 9.576700 10.303154 10.159843 10.878299 10.694497 9.301732 10.675083 10.164424 12.391160 7.276987 9.501784 6.417262 7.014264 10.592183 4.660147 5.066872 5.808819 3.411826 3.868190 2.147799 3.394913 1.084857 2.154142 11.231575 8.871168 11.284394 9.654322 11.141817 9.077406 10.606318 10.453853 12.731943 12.716187 13.001076 12.319976 9.141488 6.923143 7.917448 11.278026 4.569774 5.933219 4.952462 2.463036 4.295286 0.000000 12.692614 9.576924 10.568463 11.019256 11.021169 12.147753 11.856666 10.447819 11.735687 11.688080 13.688462 8.202722 10.581997 7.604068 7.598524 11.250825 5.387295 6.228560 6.231852 3.902938 3.402182 3.402040 2.156276 2.156178 1.084502 12.197785 10.243706 12.162382 10.668597 12.256380 10.607629 12.181183 12.096319 14.150101 14.050102 14.148727 13.559389 10.437944 8.307296 8.337537 11.749676 5.983549 5.988655 4.291649 4.291548 2.486069 2.485772 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4183329 0.1004382 0.0893224 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= 704 703 704 704 704 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 2122.8974983600 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 -0.0522235748 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 2116.7445713307 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 -0.0518110761 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 2124.0959842414 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 -0.0522232530 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 2122.3426440341 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 -0.0521162148 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 2123.0904160564 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 -0.0521856452 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 2122.4893985235 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 -0.0521055122 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 2122.7990303122 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 -0.0521043081 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 2123.0314553758 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 -0.0520940878 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 2123.0050870245 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 -0.0520848074 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 2123.0626471478 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 -0.0520888277 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 2123.1373059596 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 -0.0520945014 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 2123.2408974325 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 -0.0520990661 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 2123.2966604285 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 -0.0521022029 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 2123.3129956908 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 -0.0521017023 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 2123.3077118632 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 -0.0521013786 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 2123.2999028393 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 -0.0521012833 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 2123.2842156870 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 -0.0521012650 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 2123.2776354160 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 -0.0521022350 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 2123.2709822169 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 -0.0521034442 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 2123.2668099654 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 -0.0521057096 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 2123.2704139604 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 -0.0521107829 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 2123.2638798044 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 -0.0521213203 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 2123.2550905806 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 -0.0521119549 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 2123.2564654785 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 -0.0521115143 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= 1.71D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.73D-07 NBFU= 684 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= 704 703 703 703 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39903305328 -1090.66798175889 -0.268948705616 -1090.99554441903 -0.327562660132 -1091.02338342336 -0.027839004330 -1091.03378538414 -0.010401960785 -1091.03431608255 -0.000530698412 -1091.03437306784 -0.000056985284 -1091.03437657653 -0.000003508693 -1091.03437677968 -0.000000203148 -1091.03437680908 -0.000000029401 -1091.03437681078 -0.000000001698 -1091.03437681089 -0.000000000118 -1091.03437681097 -0.000000000071 -1091.03437681084 0.000000000129 -1091.03437681 14 1.086963621892e+03 -6.815888194655e+03 2.499614511019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -5.65558970e-01 -1.45163075e+00 5.10512231e-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 -0.007998120 0.008839441 0.006115841 -0.007163532 -0.009447197 -0.006179082 0.000549269 -0.005329176 0.009596504 -0.001301134 -0.008993509 -0.016176112 0.000588685 0.015776646 0.000411069 -0.000884811 -0.002244334 0.000458029 0.005914889 -0.007651579 -0.007897103 -0.002991120 -0.000370956 0.009134099 0.002664872 -0.003817657 -0.003670557 0.002603491 -0.001085050 0.005163792 -0.005674860 -0.001503762 0.000684967 0.007576056 -0.000059605 0.001365360 0.001388177 0.000298671 0.016445987 -0.001933260 0.003921335 0.004371598 -0.001305958 -0.003352376 -0.003696155 -0.000402998 0.010303856 -0.014528898 0.002617825 0.000033614 0.000275645 0.000740617 0.003402743 0.003517818 0.001565072 -0.003512039 -0.003509962 -0.003069170 -0.000094402 -0.000314774 -0.000535422 -0.000636628 -0.005369364 -0.001431215 0.000476800 0.005191517 0.002596049 -0.000604029 -0.004064781 0.001814034 0.000724193 0.004393593 0.005469565 0.000140389 0.000529919 0.000535403 0.001246301 0.001739514 -0.000946561 -0.000262087 -0.001686234 -0.000527012 0.000827981 -0.001300335 0.001712252 0.001932030 0.000465454 -0.000972955 -0.001375686 0.001219619 0.001634311 0.000951895 -0.001323267 -0.001021817 -0.001728984 0.000014611 -0.000947057 0.001778849 0.000073993 0.000298677 0.001827760 0.000994348 0.000321428 -0.001595577 0.000438319 0.000150207 0.001069962 -0.001778473 -0.002065782 0.000835696 0.000058912 -0.000064632 -0.000915255 0.000025337 -0.001463498 -0.000397334 -0.001014712 -0.001796441 0.000151362 -0.000034528 0.000048558 0.000226323 -0.000633056 0.000836085 0.000518114 0.000527844 0.000967004 -0.000314435 -0.000294784 -0.000792414 -0.000086017 -0.000639323 -0.000799272 0.000052882 0.000547935 0.001024115 -0.000174506 -0.001355752 0.000832573 0.000153117 0.001540970 0.001639824 0.000062218 0.000164658 0.016445987 0.004102099 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03801357809 -1091.03801472035 -0.000001142260 -1091.03801471786 0.000000002486 -1091.03801473912 -0.000000021261 -1091.03801473950 -0.000000000373 -1091.03801473964 -0.000000000146 -1091.03801473975 -0.000000000103 -1091.03801473947 0.000000000271 -1091.03801474 8 1.086285060478e+03 -6.785246863550e+03 2.484723074267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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) PT144223.900S Thu Jul 8 09:45:58 2021 -3.44822825e-01 -1.47140423e+00 4.10205984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0380147 3.672E-9 6.116E-6 13.3166502,-16.285586,2.9689358,5.8124678,-0.4199235,3.9735353 C01 [X(C20H23N3O2)] -0.3834481 -1.2670118 0.8365708 -0.000002747 0.000006276 0.000005308 -0.000023733 0.000013486 0.000013040 -0.000006258 0.000014952 -0.000008045 0.000003386 -0.000013771 -0.000001227 -0.000000199 0.000011870 -0.000015988 -0.000001178 0.000009524 0.000005648 -0.000002563 -0.000008608 -0.000009805 0.000024967 -0.000024621 -0.000009766 0.000000437 0.000000615 0.000003868 -0.000001769 0.000000148 -0.000006507 0.000006478 -0.000001467 0.000003419 0.000014666 0.000000624 -0.000002753 0.000005734 -0.000014352 0.000012057 -0.000012951 -0.000000362 -0.000005181 -0.000006886 0.000000022 0.000000660 0.000002432 0.000005746 0.000000039 -0.000008079 -0.000000324 -0.000000243 0.000010254 0.000002250 0.000001649 0.000004407 -0.000003995 -0.000000612 0.000009632 -0.000001014 0.000002600 -0.000005573 -0.000001400 -0.000002781 -0.000004849 -0.000000749 0.000001405 0.000003648 -0.000003289 -0.000002493 0.000001350 -0.000000729 0.000002665 0.000000207 -0.000002749 -0.000000642 -0.000000836 0.000002038 0.000001311 -0.000002942 0.000003589 -0.000000144 -0.000001796 -0.000000846 0.000000334 0.000000496 -0.000000694 0.000001464 -0.000000840 -0.000000854 0.000004098 0.000002312 0.000003793 0.000003510 -0.000002188 0.000002603 0.000003621 -0.000000402 0.000005573 0.000004210 -0.000001671 0.000006019 0.000000752 -0.000001869 0.000001037 0.000001111 -0.000005191 0.000001554 -0.000000115 0.000001368 0.000003584 -0.000001782 0.000000512 0.000004466 -0.000004558 0.000001383 0.000000667 0.000001228 0.000000353 -0.000003519 0.000001321 0.000000992 -0.000002196 -0.000004499 0.000000792 0.000000403 0.000000130 -0.000001060 -0.000004100 0.000001059 -0.000001133 -0.000004811 0.000000244 -0.000001083 0.000000414 -0.000000224 0.000000547 -0.000004402 0.000000165 0.000000423 -0.000000313 0.000000271 0.000001018 -0.000002089 0.000000179 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-CIBELES2-176 PAULAPLA Optimization bitertanol_RR CONF88 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_RR CONF88 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_RR/octanol/CONF88/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 1.4347 0.963 1.4059 1.3791 1.3589 1.4635 1.3457 1.3198 1.3234 1.3633 1.5605 1.5409 1.5372 1.5426 1.5393 1.0948 1.0915 1.095 1.0889 1.0945 1.0942 1.0941 1.0939 1.0923 1.0937 1.0958 1.3941 1.3964 1.0787 1.3946 1.081 1.3877 1.0838 1.0796 1.4001 1.4051 1.4844 1.0841 1.084 1.4042 1.4042 1.3933 1.0844 1.3933 1.0844 1.3952 1.0849 1.3952 1.0849 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 48 108.912 120.5697 121.4376 109.7273 128.8021 102.5841 102.8656 111.2341 111.1883 107.3624 109.9587 107.6891 109.2932 111.5798 102.8488 109.855 115.9383 108.6067 107.793 109.6839 108.9016 112.4998 110.6102 106.0067 109.1209 111.1975 112.3426 109.3973 108.0535 107.7015 107.9888 111.7093 110.0557 111.296 107.3436 108.4648 107.8097 111.9777 109.7798 111.2143 107.6771 108.3585 107.6732 125.0392 114.9872 119.961 110.1012 122.8411 127.0576 119.3464 121.6682 118.9839 120.0181 118.9524 121.0277 114.7205 121.8694 123.41 117.628 121.2136 121.1579 121.7868 118.4526 119.7448 121.2594 118.9254 119.8076 120.8823 120.9352 118.1824 120.9009 119.6344 119.4524 120.9088 119.6244 119.4557 120.303 119.6178 120.0769 120.2953 119.6337 120.0688 119.4095 120.3018 120.2887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -86.8291 148.2343 33.6771 72.7184 -166.1065 -45.0029 11.7179 -169.5779 178.4477 0.3612 57.6341 -62.5057 179.3325 -124.6773 115.183 -2.9789 -0.2922 179.6409 -178.1973 1.7358 -0.3234 179.5535 0.0863 -179.8433 0.1582 -179.7166 167.8843 -74.8375 46.6496 -69.2019 48.0763 169.5634 50.3013 167.5796 -70.9333 -52.3458 68.9039 -171.1818 -175.9632 -54.7134 65.2009 65.0388 -173.7115 -53.7972 -68.0832 172.7784 53.3214 55.5608 -63.5775 176.9655 173.571 54.4326 -65.0244 -65.6621 174.7924 55.7362 174.4689 54.9234 -64.1327 55.0464 -64.499 176.4448 -179.1205 -58.5135 57.7303 58.8439 179.4509 -64.3053 -63.0763 57.5308 173.7745 178.5135 -1.9535 -0.1308 179.4022 -178.5911 0.9194 0.1843 179.6948 0.0693 178.6218 -179.4764 -0.9239 -0.1761 178.8179 -179.6763 -0.6823 -0.058 -178.5922 179.7027 1.1685 0.1112 -178.874 -179.6496 1.3652 -141.2462 38.7038 38.506 -141.544 179.9541 1.2373 0.0028 -178.714 -179.8365 1.3848 0.1148 -178.6638 -0.0998 -179.5423 178.6193 -0.8232 -0.1363 -179.5915 178.6444 -0.8108 0.0794 -179.9291 179.5193 -0.4892 0.0375 -179.954 179.4904 -0.5011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00154 0.00231 0.00356 0.00376 0.00397 0.00451 0.00652 0.00667 0.00842 0.01604 0.01638 0.01704 0.01736 0.01787 0.01815 0.02142 0.02183 0.02322 0.02344 0.02359 0.02454 0.02490 0.02619 0.02706 0.02782 0.02846 0.02860 0.02900 0.03249 0.03728 0.04067 0.04442 0.04524 0.04538 0.04580 0.04660 0.04676 0.04834 0.05099 0.05267 0.05731 0.05918 0.06062 0.06602 0.07295 0.07342 0.08431 0.10782 0.10928 0.11110 0.11477 0.11681 0.11721 0.11824 0.11848 0.11849 0.12048 0.12146 0.12352 0.12631 0.12863 0.12881 0.13185 0.14118 0.14451 0.14522 0.15378 0.15582 0.16259 0.17291 0.17521 0.17713 0.18373 0.18446 0.19281 0.19347 0.19390 0.19520 0.19587 0.19761 0.21093 0.21383 0.22808 0.23448 0.24184 0.25627 0.26860 0.27380 0.27736 0.28174 0.29582 0.30211 0.31242 0.31529 0.32420 0.32769 0.32903 0.32935 0.33076 0.33119 0.33218 0.33384 0.33941 0.33983 0.34106 0.34240 0.35011 0.35324 0.35479 0.35543 0.35615 0.35712 0.35803 0.35943 0.35951 0.36074 0.36297 0.36873 0.37252 0.38068 0.40015 0.40317 0.40720 0.41167 0.41240 0.43032 0.44198 0.45550 0.45738 0.45933 0.46490 0.49680 0.49832 0.50278 0.52881 0.55170 0.56659 Angle between quadratic step and forces= 84.26 degrees. 1 2 3 0.00091747 0.00000104 0.00000000 0.00000101 0.00000000 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 2.71127 1.81985 2.65669 2.60615 2.56789 2.76566 2.54304 2.49415 2.50085 2.57622 2.94885 2.91182 2.90492 2.91500 2.90892 2.06879 2.06271 2.06925 2.05775 2.06831 2.06767 2.06755 2.06724 2.06413 2.06670 2.07081 2.63453 2.63881 2.03852 2.63538 2.04280 2.62246 2.04807 2.04006 2.64578 2.65520 2.80503 2.04872 2.04854 2.65351 2.65351 2.63304 2.04930 2.63299 2.04928 2.63651 2.05007 2.63659 2.05008 2.04941 1.90087 2.10434 2.11949 1.91510 2.24802 1.79043 1.79534 1.94140 1.94060 1.87383 1.91914 1.87953 1.90753 1.94744 1.79505 1.91733 2.02351 1.89554 1.88134 1.91435 1.90069 1.96349 1.93051 1.85017 1.90452 1.94076 1.96075 1.90934 1.88589 1.87975 1.88476 1.94970 1.92083 1.94248 1.87350 1.89307 1.88163 1.95438 1.91602 1.94106 1.87932 1.89121 1.87925 2.18235 2.00691 2.09371 1.92163 2.14398 2.21757 2.08299 2.12351 2.07666 2.09471 2.07611 2.11233 2.00225 2.12702 2.15391 2.05300 2.11558 2.11460 2.12558 2.06739 2.08994 2.11638 2.07564 2.09104 2.10979 2.11072 2.06267 2.11012 2.08801 2.08484 2.11026 2.08784 2.08489 2.09968 2.08772 2.09574 2.09955 2.08800 2.09560 2.08409 2.09966 2.09943 -1.51545 2.58718 0.58778 1.26918 -2.89911 -0.78545 0.20452 -2.95969 3.11450 0.00630 1.00590 -1.09093 3.12994 -2.17603 2.01032 -0.05199 -0.00510 3.13532 -3.11013 0.03030 -0.00564 3.13380 0.00151 -3.13886 0.00276 -3.13665 2.93013 -1.30616 0.81419 -1.20780 0.83909 2.95944 0.87792 2.92482 -1.23802 -0.91361 1.20260 -2.98769 -3.07114 -0.95493 1.13797 1.13514 -3.03184 -0.93894 -1.18828 3.01555 0.93063 0.96972 -1.10964 3.08863 3.02939 0.95003 -1.13489 -1.14602 3.05070 0.97278 3.04506 0.95859 -1.11933 0.96074 -1.12572 3.07954 -3.12624 -1.02125 1.00758 1.02702 3.13201 -1.12234 -1.10089 1.00410 3.03294 3.11565 -0.03409 -0.00228 3.13116 -3.11700 0.01605 0.00322 3.13627 0.00121 3.11754 -3.13245 -0.01613 -0.00307 3.12096 -3.13594 -0.01191 -0.00101 -3.11702 3.13640 0.02039 0.00194 -3.12194 -3.13548 0.02383 -2.46521 0.67551 0.67206 -2.47041 3.14079 0.02160 0.00005 -3.11915 -3.13874 0.02417 0.00200 -3.11827 -0.00174 -3.13360 3.11749 -0.01437 -0.00238 -3.13446 3.11793 -0.01415 0.00139 -3.14036 3.13320 -0.00854 0.00065 -3.14079 3.13270 -0.00875 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00011 0.00005 -0.00001 0.00009 -0.00002 0.00003 0.00005 -0.00002 -0.00008 0.00002 -0.00000 -0.00000 0.00006 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00005 -0.00005 0.00002 0.00003 -0.00001 -0.00000 0.00005 -0.00005 -0.00000 -0.00002 -0.00000 0.00003 -0.00016 -0.00001 0.00001 0.00008 0.00004 0.00005 0.00001 0.00019 0.00004 -0.00013 -0.00000 -0.00011 0.00000 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-1.588384e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.2564654785 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 -0.0521115143 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.577709 0.000000 2.732282 2.346149 0.000000 3.414760 2.907505 1.358870 0.000000 4.218435 4.408911 2.187796 2.259523 0.000000 2.477992 2.995816 3.896352 4.510856 5.969624 0.000000 1.434743 2.397514 2.469311 3.040436 4.467208 1.560467 0.000000 2.326006 1.405860 1.463525 2.462310 3.614468 2.627919 1.539333 0.000000 3.820008 2.940148 4.549842 4.915513 6.712253 1.540866 2.559497 3.276185 0.000000 3.076665 3.430648 4.391236 5.340186 6.389163 1.537220 2.555798 3.016607 2.520784 0.000000 2.816559 4.446266 4.955528 5.409842 6.833301 1.542552 2.500230 3.914404 2.489612 2.511859 0.000000 4.732423 1.379116 3.016267 3.628296 4.703120 4.195077 3.698525 2.418790 4.026990 4.272580 5.706540 0.000000 3.348490 3.487405 1.345720 2.211786 1.323391 4.943259 3.546343 2.534003 5.769762 5.178869 5.922338 3.816792 0.000000 5.090377 2.460350 3.274301 4.170314 4.554508 4.932857 4.371405 2.905291 5.069256 4.652866 6.433275 1.394134 3.589025 0.000000 5.909932 2.340696 4.169452 4.451658 5.732367 5.041602 4.720940 3.644797 4.455348 5.237537 6.520882 1.396397 5.028264 2.416195 0.000000 4.181687 4.061597 2.090462 1.319846 1.363279 5.682934 4.153745 3.498754 6.208580 6.399898 6.501533 4.538232 2.100793 4.784108 5.366632 0.000000 7.405977 4.190572 5.401977 5.933414 6.413165 6.856417 6.485959 5.113735 6.535480 6.608233 8.396246 2.815452 5.734884 2.441748 2.433868 6.471485 0.000000 6.477389 3.705475 4.541960 5.314973 5.490964 6.231221 5.754162 4.294736 6.221904 5.846951 7.752555 2.407105 4.684748 1.394581 2.774984 5.778415 1.400087 0.000000 7.132074 3.627076 5.218829 5.535738 6.494638 6.313835 6.019278 4.820870 5.733243 6.316390 7.820955 2.411363 5.853133 2.786904 1.387748 6.265253 1.405071 2.399788 0.000000 8.850649 5.674475 6.791842 7.292226 7.581879 8.301725 7.963524 6.574930 7.942959 7.967253 9.843818 4.299802 6.992660 3.802542 3.795392 7.709572 1.484358 2.513477 2.517091 0.000000 9.806366 6.491624 7.586589 7.872494 8.243117 9.250490 8.853245 7.492474 8.755055 9.076490 10.779208 5.162083 7.828455 4.888176 4.391048 8.230903 2.512903 3.704784 3.037637 1.404177 0.000000 9.455769 6.524538 7.566567 8.241382 8.306141 8.924465 8.676958 7.280439 8.684728 8.361419 10.457549 5.165114 7.625373 4.400766 4.884287 8.617750 2.513557 3.037886 3.710530 1.404175 2.409527 0.000000 11.145779 7.867758 8.915161 9.211894 9.450559 10.590515 10.219600 8.842376 10.089764 10.344107 12.124329 6.525350 9.073313 6.155404 5.767347 9.499451 3.795006 4.882024 4.397850 2.433652 1.393344 2.783219 0.000000 10.838338 7.894964 8.897544 9.528442 9.504471 10.307268 10.067218 8.663235 10.029360 9.723102 11.839582 6.527753 8.897793 5.775661 6.151479 9.835598 3.795476 4.397089 4.887272 2.433724 2.783372 1.393320 2.409337 0.000000 11.621014 8.492510 9.508888 9.970188 10.031618 11.075051 10.774186 9.369192 10.673788 10.641084 12.616547 7.118224 9.560101 6.535802 6.529911 10.240561 4.302794 5.168602 5.171856 2.818437 2.418610 2.418535 1.395179 1.395224 0.000000 2.079404 2.650590 2.671599 2.711762 4.533484 2.173408 1.094756 2.144285 2.680237 3.483374 2.804174 4.011780 3.880241 4.896270 4.821122 3.900208 6.817449 6.240466 6.178961 8.299057 9.046922 9.151604 10.434972 10.525790 11.114160 0.000000 2.527893 2.083841 2.052898 3.315852 3.885064 2.903673 2.159115 1.091541 3.764648 2.716552 4.185710 2.666283 2.608361 2.666697 4.024204 4.126896 5.051929 4.025147 5.021105 6.450604 7.518402 6.958069 8.811764 8.338573 9.180529 3.044144 0.000000 4.035119 3.209795 4.628845 4.685027 6.697386 2.189397 2.757439 3.595153 1.095001 3.483095 2.778885 4.383791 5.930457 5.567936 4.666550 5.990862 6.942094 6.725193 6.002232 8.358932 9.036818 9.232358 10.394061 10.564990 11.098543 2.421386 4.322692 0.000000 4.259604 2.341072 4.377899 4.806008 6.553080 2.199016 2.902716 3.077268 1.088914 2.751158 3.462672 3.176298 5.580674 4.269382 3.469688 6.091200 5.521167 5.312127 4.695969 6.902453 7.706673 7.659117 9.029108 8.989169 9.611103 3.099731 3.520533 1.767427 0.000000 4.611196 3.941733 5.604611 6.004855 7.769485 2.166200 3.499685 4.281714 1.094504 2.793322 2.657973 4.901440 6.787098 5.890571 5.220760 7.293778 7.218569 6.963498 6.407640 8.563624 9.391190 9.230365 10.683949 10.543629 11.215941 3.666279 4.629088 1.767988 1.766300 0.000000 3.592464 2.918038 4.192364 5.222280 6.200675 2.191929 2.885482 2.778489 2.748880 1.094164 3.479216 3.467040 4.945097 3.746773 4.419864 6.267366 5.595292 4.851808 5.383404 6.919862 8.060330 7.280204 9.303418 8.636744 9.565786 3.805037 2.340966 3.750925 2.527520 3.127977 0.000000 4.006065 4.322178 5.470410 6.370784 7.482054 2.171091 3.503272 4.074828 2.788350 1.094099 2.702180 5.094948 6.271927 5.503449 5.906549 7.464884 7.262756 6.595394 6.930249 8.561187 9.677538 8.887894 10.907226 10.213710 11.156143 4.317874 3.785213 3.805530 3.108197 2.614962 1.762945 0.000000 2.741260 3.973344 4.373800 5.441050 6.146397 2.186599 2.761669 3.196110 3.484061 1.093935 2.807037 4.781583 4.920349 4.918812 5.913660 6.343509 7.073712 6.134341 6.949562 8.412390 9.580795 8.716797 10.829340 10.073202 11.057615 3.800612 2.663176 4.338948 3.760120 3.802589 1.775411 1.768019 0.000000 2.541791 4.979829 5.075134 5.643117 6.753026 2.198572 2.800478 4.169410 3.463423 2.737698 1.092293 6.204926 5.838997 6.743692 7.174996 6.588109 8.877694 8.086805 8.443420 10.318346 11.321971 10.849656 12.655780 12.235240 13.081154 3.274584 4.260402 3.806234 4.339372 3.658762 3.783165 2.979134 2.589576 0.000000 3.863718 5.113775 5.924086 6.400460 7.869503 2.171943 3.462159 4.765259 2.673238 2.781649 1.093652 6.292309 6.910032 7.043017 6.990598 7.535619 8.862026 8.295078 8.246885 10.270577 11.217096 10.836470 12.535770 12.196878 12.992535 3.760849 4.958786 3.068141 3.666703 2.373305 3.752810 2.522324 3.219040 1.764840 0.000000 3.058527 4.694145 5.057562 5.235664 6.836565 2.191721 2.707660 4.220548 2.772197 3.477795 1.095824 6.037235 6.097727 6.897057 6.755049 6.319729 8.800829 8.233603 8.111654 10.270001 11.103373 10.999027 12.474265 12.381728 13.069485 2.571796 4.719986 2.612376 3.802050 3.039120 4.343448 3.737522 3.792707 1.774241 1.767647 0.000000 0.963022 4.271351 3.371522 3.748296 4.651030 2.859291 1.970165 3.126019 4.125797 3.701328 2.718277 5.510032 3.993733 5.973300 6.603551 4.461365 8.239710 7.364486 7.877345 9.698157 10.600849 10.355623 11.956297 11.739163 12.483906 2.194952 3.468807 4.152348 4.738824 4.850890 4.362049 4.499378 3.400831 2.364222 3.792500 2.680514 0.000000 3.554393 3.881664 2.132878 3.238123 2.153052 5.122773 3.908983 2.857607 6.079449 5.041529 6.118188 4.057889 1.078740 3.506959 5.368472 3.159198 5.752437 4.532596 6.078727 6.943227 7.915472 7.384735 9.102739 8.644283 9.434918 4.484852 2.489166 6.414272 5.862938 7.020700 4.754769 6.105874 4.630965 5.919979 7.049446 6.464121 4.312272 0.000000 4.545000 2.761607 2.934966 4.071560 4.080978 4.773025 4.110282 2.652340 5.235145 4.358269 6.186364 2.166699 2.971203 1.081002 3.406835 4.562950 3.408075 2.138790 3.867587 4.651768 5.795659 5.051149 7.001221 6.398093 7.265828 4.787632 2.095574 5.794482 4.602165 6.063372 3.550906 5.278901 4.387782 6.325586 6.859871 6.714946 5.470379 2.635296 0.000000 6.013835 2.521775 4.493556 4.540509 6.164619 4.917940 4.699184 3.915633 4.065205 5.365788 6.293979 2.142370 5.536896 3.391050 1.083790 5.577225 3.419702 3.858667 2.156606 4.672183 5.075726 5.816400 6.426251 7.026394 7.294301 4.598367 4.499129 4.082645 3.129779 4.794874 4.690721 5.958719 6.156842 7.069314 6.710302 6.398235 6.589449 6.009192 4.296825 0.000000 5.049462 4.920431 3.131979 2.100480 2.155160 6.531447 5.012901 4.486282 6.956538 7.366619 7.254733 5.375361 3.142467 5.696195 6.032034 1.079553 7.161318 6.594527 6.884021 8.331539 8.703932 9.314683 9.939114 10.477097 10.766946 4.584782 5.182065 6.601974 6.866939 8.039415 7.264452 8.412434 7.342638 7.370708 8.290441 6.941485 5.185318 4.172396 5.562143 6.141825 0.000000 6.975472 4.587821 5.085189 5.955040 5.740236 6.939393 6.430652 4.949368 7.086859 6.400429 8.427455 3.381122 4.956580 2.135617 3.858809 6.248288 2.154474 1.084137 3.388848 2.727119 3.979826 2.799312 4.947838 4.058629 4.986508 7.004546 4.501339 7.648294 6.222195 7.808544 5.410799 7.144894 6.539908 8.651584 8.983293 8.970037 7.893332 4.610655 2.434972 4.942423 7.076330 0.000000 8.038668 4.474654 6.150164 6.322377 7.401102 7.062362 6.850558 5.753535 6.293965 7.139410 8.530748 3.386964 6.840306 3.870727 2.134533 7.060371 2.159550 3.388402 1.084041 2.732022 2.800647 3.986359 4.061092 4.954410 4.991494 6.909506 6.030235 6.475703 5.246902 6.887251 6.229540 7.671761 7.852565 9.233130 8.890130 8.763492 8.736931 7.124507 4.951504 2.470815 7.579820 4.295386 0.000000 9.602889 6.213690 7.306899 7.415297 7.961075 9.053437 8.590893 7.286163 8.473347 9.060864 10.551490 4.973108 7.649742 4.947219 4.045316 7.786389 2.722619 3.972587 2.793507 2.157226 1.084445 3.395830 2.145542 3.867614 3.396559 8.656644 7.468545 8.628929 7.449831 9.152581 8.102330 9.695592 9.615221 11.148048 11.019303 10.773522 10.336006 7.883970 5.914976 4.572573 8.164183 4.450195 2.373256 0.000000 8.959514 6.274157 7.282234 8.111033 8.099803 8.443364 8.264961 6.896878 8.331376 7.729243 9.951120 4.978667 7.294041 4.057601 4.945613 8.518569 2.723545 2.797275 3.979599 2.157106 3.395746 1.084431 3.867450 2.145544 3.396530 8.851752 6.433244 8.980124 7.348494 8.839929 6.647436 8.225315 8.012830 10.272928 10.307231 10.575593 9.888076 6.925444 4.549670 5.931436 9.308022 2.376211 4.457365 4.297894 0.000000 11.910097 8.575357 9.602130 9.772428 10.062744 11.354532 10.948625 9.596075 10.779355 11.205903 12.874314 7.272979 9.787631 7.016548 6.407813 10.024279 4.659356 5.802550 5.065955 3.411663 2.147645 3.868031 1.084851 3.394969 2.154183 11.078962 9.650575 11.000777 9.724152 11.382130 10.186307 11.776194 11.724953 13.445598 13.293586 13.159236 12.684993 9.897473 7.892467 6.952259 10.367008 5.925806 4.570353 2.462750 4.952292 0.000000 11.394918 8.619805 9.576700 10.303154 10.159843 10.878299 10.694497 9.301732 10.675083 10.164424 12.391160 7.276987 9.501784 6.417262 7.014264 10.592183 4.660147 5.066872 5.808819 3.411826 3.868190 2.147799 3.394913 1.084857 2.154142 11.231575 8.871168 11.284394 9.654322 11.141817 9.077406 10.606318 10.453853 12.731943 12.716187 13.001076 12.319976 9.141488 6.923143 7.917448 11.278026 4.569774 5.933219 4.952462 2.463036 4.295286 0.000000 12.692614 9.576924 10.568463 11.019256 11.021169 12.147753 11.856666 10.447819 11.735687 11.688080 13.688462 8.202722 10.581997 7.604068 7.598524 11.250825 5.387295 6.228560 6.231852 3.902938 3.402182 3.402040 2.156276 2.156178 1.084502 12.197785 10.243706 12.162382 10.668597 12.256380 10.607629 12.181183 12.096319 14.150101 14.050102 14.148727 13.559389 10.437944 8.307296 8.337537 11.749676 5.983549 5.988655 4.291649 4.291548 2.486069 2.485772 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4183329 0.1004382 0.0893224 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= 1.71D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.73D-07 NBFU= 684 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= 704 703 703 703 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03801473961 -1091.03801474 1 1.086285061207e+03 -6.785246866630e+03 2.484723076617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 5.35D-14 1.00D-09 XBig12= 3.54D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.35D-14 1.00D-09 XBig12= 4.70D+01 1.27D+00. 144 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 3.81D-01 8.41D-02. 144 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 1.49D-03 3.38D-03. 144 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 3.49D-06 1.88D-04. 126 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 5.63D-09 9.65D-06. 44 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 8.72D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 1.24D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 893 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.433 -1.147 293.179 9.493 2.676 350.163 459.127 0.465 320.293 12.376 5.919 414.700 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81787.400S Thu Jul 8 11:11:19 2021 -3.44823499e-01 -1.47140501e+00 4.10206063e-01 4.49433468e+02 -1.14682002e+00 2.93179231e+02 9.49279681e+00 2.67609507e+00 3.50162711e+02 -11.7715 -3.2760 -0.0006 -0.0003 0.0007 5.3700 17.5791 25.3122 29.0309 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8980 24.5287 28.9524 55.1775 57.9484 61.8777 63.6225 76.1027 90.3776 126.2733 153.4869 165.4234 195.9400 215.5715 225.8326 238.0828 271.7995 278.5362 289.1330 306.5353 321.4428 326.0103 360.3108 371.7170 389.1352 404.5203 416.7941 429.2264 440.4994 473.3996 504.4004 534.3813 550.5314 561.4263 598.1919 618.4047 630.8900 653.3906 671.3568 694.8323 711.3907 734.5037 736.4450 763.3471 778.8982 810.8718 833.6149 844.5053 854.8106 858.4033 883.0232 910.5740 913.5495 935.8135 940.3084 942.9072 950.4649 966.7261 970.5708 984.6940 993.7837 1008.7659 1009.1763 1010.8902 1018.5319 1021.8091 1037.5071 1046.0351 1060.9440 1066.9415 1077.3286 1100.6136 1104.3126 1139.8461 1149.0617 1180.0982 1196.0140 1204.3707 1208.8122 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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 8-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_RR/octanol/CONF88/ #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_RR CONF88 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 2123.2564654785 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 -0.0521115143 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.577709 0.000000 2.732282 2.346149 0.000000 3.414760 2.907505 1.358870 0.000000 4.218435 4.408911 2.187796 2.259523 0.000000 2.477992 2.995816 3.896352 4.510856 5.969624 0.000000 1.434743 2.397514 2.469311 3.040436 4.467208 1.560467 0.000000 2.326006 1.405860 1.463525 2.462310 3.614468 2.627919 1.539333 0.000000 3.820008 2.940148 4.549842 4.915513 6.712253 1.540866 2.559497 3.276185 0.000000 3.076665 3.430648 4.391236 5.340186 6.389163 1.537220 2.555798 3.016607 2.520784 0.000000 2.816559 4.446266 4.955528 5.409842 6.833301 1.542552 2.500230 3.914404 2.489612 2.511859 0.000000 4.732423 1.379116 3.016267 3.628296 4.703120 4.195077 3.698525 2.418790 4.026990 4.272580 5.706540 0.000000 3.348490 3.487405 1.345720 2.211786 1.323391 4.943259 3.546343 2.534003 5.769762 5.178869 5.922338 3.816792 0.000000 5.090377 2.460350 3.274301 4.170314 4.554508 4.932857 4.371405 2.905291 5.069256 4.652866 6.433275 1.394134 3.589025 0.000000 5.909932 2.340696 4.169452 4.451658 5.732367 5.041602 4.720940 3.644797 4.455348 5.237537 6.520882 1.396397 5.028264 2.416195 0.000000 4.181687 4.061597 2.090462 1.319846 1.363279 5.682934 4.153745 3.498754 6.208580 6.399898 6.501533 4.538232 2.100793 4.784108 5.366632 0.000000 7.405977 4.190572 5.401977 5.933414 6.413165 6.856417 6.485959 5.113735 6.535480 6.608233 8.396246 2.815452 5.734884 2.441748 2.433868 6.471485 0.000000 6.477389 3.705475 4.541960 5.314973 5.490964 6.231221 5.754162 4.294736 6.221904 5.846951 7.752555 2.407105 4.684748 1.394581 2.774984 5.778415 1.400087 0.000000 7.132074 3.627076 5.218829 5.535738 6.494638 6.313835 6.019278 4.820870 5.733243 6.316390 7.820955 2.411363 5.853133 2.786904 1.387748 6.265253 1.405071 2.399788 0.000000 8.850649 5.674475 6.791842 7.292226 7.581879 8.301725 7.963524 6.574930 7.942959 7.967253 9.843818 4.299802 6.992660 3.802542 3.795392 7.709572 1.484358 2.513477 2.517091 0.000000 9.806366 6.491624 7.586589 7.872494 8.243117 9.250490 8.853245 7.492474 8.755055 9.076490 10.779208 5.162083 7.828455 4.888176 4.391048 8.230903 2.512903 3.704784 3.037637 1.404177 0.000000 9.455769 6.524538 7.566567 8.241382 8.306141 8.924465 8.676958 7.280439 8.684728 8.361419 10.457549 5.165114 7.625373 4.400766 4.884287 8.617750 2.513557 3.037886 3.710530 1.404175 2.409527 0.000000 11.145779 7.867758 8.915161 9.211894 9.450559 10.590515 10.219600 8.842376 10.089764 10.344107 12.124329 6.525350 9.073313 6.155404 5.767347 9.499451 3.795006 4.882024 4.397850 2.433652 1.393344 2.783219 0.000000 10.838338 7.894964 8.897544 9.528442 9.504471 10.307268 10.067218 8.663235 10.029360 9.723102 11.839582 6.527753 8.897793 5.775661 6.151479 9.835598 3.795476 4.397089 4.887272 2.433724 2.783372 1.393320 2.409337 0.000000 11.621014 8.492510 9.508888 9.970188 10.031618 11.075051 10.774186 9.369192 10.673788 10.641084 12.616547 7.118224 9.560101 6.535802 6.529911 10.240561 4.302794 5.168602 5.171856 2.818437 2.418610 2.418535 1.395179 1.395224 0.000000 2.079404 2.650590 2.671599 2.711762 4.533484 2.173408 1.094756 2.144285 2.680237 3.483374 2.804174 4.011780 3.880241 4.896270 4.821122 3.900208 6.817449 6.240466 6.178961 8.299057 9.046922 9.151604 10.434972 10.525790 11.114160 0.000000 2.527893 2.083841 2.052898 3.315852 3.885064 2.903673 2.159115 1.091541 3.764648 2.716552 4.185710 2.666283 2.608361 2.666697 4.024204 4.126896 5.051929 4.025147 5.021105 6.450604 7.518402 6.958069 8.811764 8.338573 9.180529 3.044144 0.000000 4.035119 3.209795 4.628845 4.685027 6.697386 2.189397 2.757439 3.595153 1.095001 3.483095 2.778885 4.383791 5.930457 5.567936 4.666550 5.990862 6.942094 6.725193 6.002232 8.358932 9.036818 9.232358 10.394061 10.564990 11.098543 2.421386 4.322692 0.000000 4.259604 2.341072 4.377899 4.806008 6.553080 2.199016 2.902716 3.077268 1.088914 2.751158 3.462672 3.176298 5.580674 4.269382 3.469688 6.091200 5.521167 5.312127 4.695969 6.902453 7.706673 7.659117 9.029108 8.989169 9.611103 3.099731 3.520533 1.767427 0.000000 4.611196 3.941733 5.604611 6.004855 7.769485 2.166200 3.499685 4.281714 1.094504 2.793322 2.657973 4.901440 6.787098 5.890571 5.220760 7.293778 7.218569 6.963498 6.407640 8.563624 9.391190 9.230365 10.683949 10.543629 11.215941 3.666279 4.629088 1.767988 1.766300 0.000000 3.592464 2.918038 4.192364 5.222280 6.200675 2.191929 2.885482 2.778489 2.748880 1.094164 3.479216 3.467040 4.945097 3.746773 4.419864 6.267366 5.595292 4.851808 5.383404 6.919862 8.060330 7.280204 9.303418 8.636744 9.565786 3.805037 2.340966 3.750925 2.527520 3.127977 0.000000 4.006065 4.322178 5.470410 6.370784 7.482054 2.171091 3.503272 4.074828 2.788350 1.094099 2.702180 5.094948 6.271927 5.503449 5.906549 7.464884 7.262756 6.595394 6.930249 8.561187 9.677538 8.887894 10.907226 10.213710 11.156143 4.317874 3.785213 3.805530 3.108197 2.614962 1.762945 0.000000 2.741260 3.973344 4.373800 5.441050 6.146397 2.186599 2.761669 3.196110 3.484061 1.093935 2.807037 4.781583 4.920349 4.918812 5.913660 6.343509 7.073712 6.134341 6.949562 8.412390 9.580795 8.716797 10.829340 10.073202 11.057615 3.800612 2.663176 4.338948 3.760120 3.802589 1.775411 1.768019 0.000000 2.541791 4.979829 5.075134 5.643117 6.753026 2.198572 2.800478 4.169410 3.463423 2.737698 1.092293 6.204926 5.838997 6.743692 7.174996 6.588109 8.877694 8.086805 8.443420 10.318346 11.321971 10.849656 12.655780 12.235240 13.081154 3.274584 4.260402 3.806234 4.339372 3.658762 3.783165 2.979134 2.589576 0.000000 3.863718 5.113775 5.924086 6.400460 7.869503 2.171943 3.462159 4.765259 2.673238 2.781649 1.093652 6.292309 6.910032 7.043017 6.990598 7.535619 8.862026 8.295078 8.246885 10.270577 11.217096 10.836470 12.535770 12.196878 12.992535 3.760849 4.958786 3.068141 3.666703 2.373305 3.752810 2.522324 3.219040 1.764840 0.000000 3.058527 4.694145 5.057562 5.235664 6.836565 2.191721 2.707660 4.220548 2.772197 3.477795 1.095824 6.037235 6.097727 6.897057 6.755049 6.319729 8.800829 8.233603 8.111654 10.270001 11.103373 10.999027 12.474265 12.381728 13.069485 2.571796 4.719986 2.612376 3.802050 3.039120 4.343448 3.737522 3.792707 1.774241 1.767647 0.000000 0.963022 4.271351 3.371522 3.748296 4.651030 2.859291 1.970165 3.126019 4.125797 3.701328 2.718277 5.510032 3.993733 5.973300 6.603551 4.461365 8.239710 7.364486 7.877345 9.698157 10.600849 10.355623 11.956297 11.739163 12.483906 2.194952 3.468807 4.152348 4.738824 4.850890 4.362049 4.499378 3.400831 2.364222 3.792500 2.680514 0.000000 3.554393 3.881664 2.132878 3.238123 2.153052 5.122773 3.908983 2.857607 6.079449 5.041529 6.118188 4.057889 1.078740 3.506959 5.368472 3.159198 5.752437 4.532596 6.078727 6.943227 7.915472 7.384735 9.102739 8.644283 9.434918 4.484852 2.489166 6.414272 5.862938 7.020700 4.754769 6.105874 4.630965 5.919979 7.049446 6.464121 4.312272 0.000000 4.545000 2.761607 2.934966 4.071560 4.080978 4.773025 4.110282 2.652340 5.235145 4.358269 6.186364 2.166699 2.971203 1.081002 3.406835 4.562950 3.408075 2.138790 3.867587 4.651768 5.795659 5.051149 7.001221 6.398093 7.265828 4.787632 2.095574 5.794482 4.602165 6.063372 3.550906 5.278901 4.387782 6.325586 6.859871 6.714946 5.470379 2.635296 0.000000 6.013835 2.521775 4.493556 4.540509 6.164619 4.917940 4.699184 3.915633 4.065205 5.365788 6.293979 2.142370 5.536896 3.391050 1.083790 5.577225 3.419702 3.858667 2.156606 4.672183 5.075726 5.816400 6.426251 7.026394 7.294301 4.598367 4.499129 4.082645 3.129779 4.794874 4.690721 5.958719 6.156842 7.069314 6.710302 6.398235 6.589449 6.009192 4.296825 0.000000 5.049462 4.920431 3.131979 2.100480 2.155160 6.531447 5.012901 4.486282 6.956538 7.366619 7.254733 5.375361 3.142467 5.696195 6.032034 1.079553 7.161318 6.594527 6.884021 8.331539 8.703932 9.314683 9.939114 10.477097 10.766946 4.584782 5.182065 6.601974 6.866939 8.039415 7.264452 8.412434 7.342638 7.370708 8.290441 6.941485 5.185318 4.172396 5.562143 6.141825 0.000000 6.975472 4.587821 5.085189 5.955040 5.740236 6.939393 6.430652 4.949368 7.086859 6.400429 8.427455 3.381122 4.956580 2.135617 3.858809 6.248288 2.154474 1.084137 3.388848 2.727119 3.979826 2.799312 4.947838 4.058629 4.986508 7.004546 4.501339 7.648294 6.222195 7.808544 5.410799 7.144894 6.539908 8.651584 8.983293 8.970037 7.893332 4.610655 2.434972 4.942423 7.076330 0.000000 8.038668 4.474654 6.150164 6.322377 7.401102 7.062362 6.850558 5.753535 6.293965 7.139410 8.530748 3.386964 6.840306 3.870727 2.134533 7.060371 2.159550 3.388402 1.084041 2.732022 2.800647 3.986359 4.061092 4.954410 4.991494 6.909506 6.030235 6.475703 5.246902 6.887251 6.229540 7.671761 7.852565 9.233130 8.890130 8.763492 8.736931 7.124507 4.951504 2.470815 7.579820 4.295386 0.000000 9.602889 6.213690 7.306899 7.415297 7.961075 9.053437 8.590893 7.286163 8.473347 9.060864 10.551490 4.973108 7.649742 4.947219 4.045316 7.786389 2.722619 3.972587 2.793507 2.157226 1.084445 3.395830 2.145542 3.867614 3.396559 8.656644 7.468545 8.628929 7.449831 9.152581 8.102330 9.695592 9.615221 11.148048 11.019303 10.773522 10.336006 7.883970 5.914976 4.572573 8.164183 4.450195 2.373256 0.000000 8.959514 6.274157 7.282234 8.111033 8.099803 8.443364 8.264961 6.896878 8.331376 7.729243 9.951120 4.978667 7.294041 4.057601 4.945613 8.518569 2.723545 2.797275 3.979599 2.157106 3.395746 1.084431 3.867450 2.145544 3.396530 8.851752 6.433244 8.980124 7.348494 8.839929 6.647436 8.225315 8.012830 10.272928 10.307231 10.575593 9.888076 6.925444 4.549670 5.931436 9.308022 2.376211 4.457365 4.297894 0.000000 11.910097 8.575357 9.602130 9.772428 10.062744 11.354532 10.948625 9.596075 10.779355 11.205903 12.874314 7.272979 9.787631 7.016548 6.407813 10.024279 4.659356 5.802550 5.065955 3.411663 2.147645 3.868031 1.084851 3.394969 2.154183 11.078962 9.650575 11.000777 9.724152 11.382130 10.186307 11.776194 11.724953 13.445598 13.293586 13.159236 12.684993 9.897473 7.892467 6.952259 10.367008 5.925806 4.570353 2.462750 4.952292 0.000000 11.394918 8.619805 9.576700 10.303154 10.159843 10.878299 10.694497 9.301732 10.675083 10.164424 12.391160 7.276987 9.501784 6.417262 7.014264 10.592183 4.660147 5.066872 5.808819 3.411826 3.868190 2.147799 3.394913 1.084857 2.154142 11.231575 8.871168 11.284394 9.654322 11.141817 9.077406 10.606318 10.453853 12.731943 12.716187 13.001076 12.319976 9.141488 6.923143 7.917448 11.278026 4.569774 5.933219 4.952462 2.463036 4.295286 0.000000 12.692614 9.576924 10.568463 11.019256 11.021169 12.147753 11.856666 10.447819 11.735687 11.688080 13.688462 8.202722 10.581997 7.604068 7.598524 11.250825 5.387295 6.228560 6.231852 3.902938 3.402182 3.402040 2.156276 2.156178 1.084502 12.197785 10.243706 12.162382 10.668597 12.256380 10.607629 12.181183 12.096319 14.150101 14.050102 14.148727 13.559389 10.437944 8.307296 8.337537 11.749676 5.983549 5.988655 4.291649 4.291548 2.486069 2.485772 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4183329 0.1004382 0.0893224 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= 1.71D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.73D-07 NBFU= 684 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= 704 703 703 703 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03801473967 -1091.03801474 1 1.086285059959e+03 -6.785246862971e+03 2.484723074207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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. PT685.500S Thu Jul 8 11:12:06 2021 GINC-CIBELES2-176 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0380147 RMSD=7.520e-09 Dipole=-0.3834477,-1.267011,0.8365705 Quadrupole=13.3166561,-16.2855833,2.9689272,5.8124645,-0.4199217,3.9735327 PG=C01 [X(C20H23N3O2)] 0 -4.4957141925 0.7014088833 0.6771299817 0 -1.3646308731 -0.5591148757 -0.5092084383 0 -2.1871889361 1.6371913563 -0.4455409103 0 -2.4067942441 1.8443731031 -1.7704473934 0 -1.9945623 3.7996708663 -0.7157827065 0 -3.9133328602 -1.7048260701 0.5707801649 0 -3.6905962188 -0.2713153718 -0.0041043632 0 -2.2682616414 0.2990332313 0.141541695 0 -3.2886672251 -2.7761346491 -0.3437470224 0 -3.3400954149 -1.8288639079 1.9917156082 0 -5.4352357679 -1.9530263253 0.6117133387 0 -0.0074197285 -0.4421239107 -0.2941460933 0 -1.9476686177 2.8125696713 0.1644416823 0 0.5805779169 0.3245100941 0.7109108461 0 0.7936044338 -1.1891742752 -1.1602865955 0 -2.2764100228 3.152986919 -1.8823552037 0 2.7939062671 -0.4083519999 -0.0145026615 0 1.9691247834 0.3328710927 0.8402292923 0 2.1739512113 -1.1714794059 -1.0182538601 0 4.2709776556 -0.3850204909 0.1305325313 0 5.1059977037 -0.377788786 -0.9983614933 0 4.8714984253 -0.3685288266 1.3997092484 0 6.492531028 -0.3549325187 -0.8626740773 0 6.2579851477 -0.34321994 1.5351911893 0 7.0756332682 -0.3366895405 0.4046790351 0 -3.9401097204 -0.2797708145 -1.0700137071 0 -2.0387896904 0.4210518616 1.2016904217 0 -3.6293072604 -2.661286723 -1.3780587264 0 -2.2003752713 -2.7394351183 -0.3408294254 0 -3.5942912528 -3.7696740267 -0.0010935769 0 -2.2474139402 -1.7719559742 1.9937213793 0 -3.6171948209 -2.7944874278 2.4251202233 0 -3.7291165514 -1.0440184055 2.6469821251 0 -5.9386369643 -1.2902162323 1.3190845339 0 -5.6340877721 -2.9826614082 0.922172431 0 -5.8869914063 -1.8103602697 -0.3764134321 0 -5.3607936528 0.7408245761 0.2558275672 0 -1.7513445347 2.893481003 1.2220760079 0 -0.0123832867 0.920546892 1.3903972828 0 0.3190514342 -1.7832565577 -1.9325988217 0 -2.3851449895 3.6576192466 -2.830488408 0 2.412263208 0.9517554601 1.6122166612 0 2.7777113487 -1.7731612287 -1.6880283996 0 4.6670509484 -0.3690323928 -1.9899609967 0 4.2493445267 -0.3956485711 2.2875043594 0 7.1178455342 -0.3422041364 -1.7490829403 0 6.7001335339 -0.3375442433 2.5258409621 0 8.1548169556 -0.3177417594 0.5102603902 Gaussian 16 8-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_RR/octanol/CONF88/ #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_RR CONF88 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 2123.2564654785 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 -0.0521115143 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.577709 0.000000 2.732282 2.346149 0.000000 3.414760 2.907505 1.358870 0.000000 4.218435 4.408911 2.187796 2.259523 0.000000 2.477992 2.995816 3.896352 4.510856 5.969624 0.000000 1.434743 2.397514 2.469311 3.040436 4.467208 1.560467 0.000000 2.326006 1.405860 1.463525 2.462310 3.614468 2.627919 1.539333 0.000000 3.820008 2.940148 4.549842 4.915513 6.712253 1.540866 2.559497 3.276185 0.000000 3.076665 3.430648 4.391236 5.340186 6.389163 1.537220 2.555798 3.016607 2.520784 0.000000 2.816559 4.446266 4.955528 5.409842 6.833301 1.542552 2.500230 3.914404 2.489612 2.511859 0.000000 4.732423 1.379116 3.016267 3.628296 4.703120 4.195077 3.698525 2.418790 4.026990 4.272580 5.706540 0.000000 3.348490 3.487405 1.345720 2.211786 1.323391 4.943259 3.546343 2.534003 5.769762 5.178869 5.922338 3.816792 0.000000 5.090377 2.460350 3.274301 4.170314 4.554508 4.932857 4.371405 2.905291 5.069256 4.652866 6.433275 1.394134 3.589025 0.000000 5.909932 2.340696 4.169452 4.451658 5.732367 5.041602 4.720940 3.644797 4.455348 5.237537 6.520882 1.396397 5.028264 2.416195 0.000000 4.181687 4.061597 2.090462 1.319846 1.363279 5.682934 4.153745 3.498754 6.208580 6.399898 6.501533 4.538232 2.100793 4.784108 5.366632 0.000000 7.405977 4.190572 5.401977 5.933414 6.413165 6.856417 6.485959 5.113735 6.535480 6.608233 8.396246 2.815452 5.734884 2.441748 2.433868 6.471485 0.000000 6.477389 3.705475 4.541960 5.314973 5.490964 6.231221 5.754162 4.294736 6.221904 5.846951 7.752555 2.407105 4.684748 1.394581 2.774984 5.778415 1.400087 0.000000 7.132074 3.627076 5.218829 5.535738 6.494638 6.313835 6.019278 4.820870 5.733243 6.316390 7.820955 2.411363 5.853133 2.786904 1.387748 6.265253 1.405071 2.399788 0.000000 8.850649 5.674475 6.791842 7.292226 7.581879 8.301725 7.963524 6.574930 7.942959 7.967253 9.843818 4.299802 6.992660 3.802542 3.795392 7.709572 1.484358 2.513477 2.517091 0.000000 9.806366 6.491624 7.586589 7.872494 8.243117 9.250490 8.853245 7.492474 8.755055 9.076490 10.779208 5.162083 7.828455 4.888176 4.391048 8.230903 2.512903 3.704784 3.037637 1.404177 0.000000 9.455769 6.524538 7.566567 8.241382 8.306141 8.924465 8.676958 7.280439 8.684728 8.361419 10.457549 5.165114 7.625373 4.400766 4.884287 8.617750 2.513557 3.037886 3.710530 1.404175 2.409527 0.000000 11.145779 7.867758 8.915161 9.211894 9.450559 10.590515 10.219600 8.842376 10.089764 10.344107 12.124329 6.525350 9.073313 6.155404 5.767347 9.499451 3.795006 4.882024 4.397850 2.433652 1.393344 2.783219 0.000000 10.838338 7.894964 8.897544 9.528442 9.504471 10.307268 10.067218 8.663235 10.029360 9.723102 11.839582 6.527753 8.897793 5.775661 6.151479 9.835598 3.795476 4.397089 4.887272 2.433724 2.783372 1.393320 2.409337 0.000000 11.621014 8.492510 9.508888 9.970188 10.031618 11.075051 10.774186 9.369192 10.673788 10.641084 12.616547 7.118224 9.560101 6.535802 6.529911 10.240561 4.302794 5.168602 5.171856 2.818437 2.418610 2.418535 1.395179 1.395224 0.000000 2.079404 2.650590 2.671599 2.711762 4.533484 2.173408 1.094756 2.144285 2.680237 3.483374 2.804174 4.011780 3.880241 4.896270 4.821122 3.900208 6.817449 6.240466 6.178961 8.299057 9.046922 9.151604 10.434972 10.525790 11.114160 0.000000 2.527893 2.083841 2.052898 3.315852 3.885064 2.903673 2.159115 1.091541 3.764648 2.716552 4.185710 2.666283 2.608361 2.666697 4.024204 4.126896 5.051929 4.025147 5.021105 6.450604 7.518402 6.958069 8.811764 8.338573 9.180529 3.044144 0.000000 4.035119 3.209795 4.628845 4.685027 6.697386 2.189397 2.757439 3.595153 1.095001 3.483095 2.778885 4.383791 5.930457 5.567936 4.666550 5.990862 6.942094 6.725193 6.002232 8.358932 9.036818 9.232358 10.394061 10.564990 11.098543 2.421386 4.322692 0.000000 4.259604 2.341072 4.377899 4.806008 6.553080 2.199016 2.902716 3.077268 1.088914 2.751158 3.462672 3.176298 5.580674 4.269382 3.469688 6.091200 5.521167 5.312127 4.695969 6.902453 7.706673 7.659117 9.029108 8.989169 9.611103 3.099731 3.520533 1.767427 0.000000 4.611196 3.941733 5.604611 6.004855 7.769485 2.166200 3.499685 4.281714 1.094504 2.793322 2.657973 4.901440 6.787098 5.890571 5.220760 7.293778 7.218569 6.963498 6.407640 8.563624 9.391190 9.230365 10.683949 10.543629 11.215941 3.666279 4.629088 1.767988 1.766300 0.000000 3.592464 2.918038 4.192364 5.222280 6.200675 2.191929 2.885482 2.778489 2.748880 1.094164 3.479216 3.467040 4.945097 3.746773 4.419864 6.267366 5.595292 4.851808 5.383404 6.919862 8.060330 7.280204 9.303418 8.636744 9.565786 3.805037 2.340966 3.750925 2.527520 3.127977 0.000000 4.006065 4.322178 5.470410 6.370784 7.482054 2.171091 3.503272 4.074828 2.788350 1.094099 2.702180 5.094948 6.271927 5.503449 5.906549 7.464884 7.262756 6.595394 6.930249 8.561187 9.677538 8.887894 10.907226 10.213710 11.156143 4.317874 3.785213 3.805530 3.108197 2.614962 1.762945 0.000000 2.741260 3.973344 4.373800 5.441050 6.146397 2.186599 2.761669 3.196110 3.484061 1.093935 2.807037 4.781583 4.920349 4.918812 5.913660 6.343509 7.073712 6.134341 6.949562 8.412390 9.580795 8.716797 10.829340 10.073202 11.057615 3.800612 2.663176 4.338948 3.760120 3.802589 1.775411 1.768019 0.000000 2.541791 4.979829 5.075134 5.643117 6.753026 2.198572 2.800478 4.169410 3.463423 2.737698 1.092293 6.204926 5.838997 6.743692 7.174996 6.588109 8.877694 8.086805 8.443420 10.318346 11.321971 10.849656 12.655780 12.235240 13.081154 3.274584 4.260402 3.806234 4.339372 3.658762 3.783165 2.979134 2.589576 0.000000 3.863718 5.113775 5.924086 6.400460 7.869503 2.171943 3.462159 4.765259 2.673238 2.781649 1.093652 6.292309 6.910032 7.043017 6.990598 7.535619 8.862026 8.295078 8.246885 10.270577 11.217096 10.836470 12.535770 12.196878 12.992535 3.760849 4.958786 3.068141 3.666703 2.373305 3.752810 2.522324 3.219040 1.764840 0.000000 3.058527 4.694145 5.057562 5.235664 6.836565 2.191721 2.707660 4.220548 2.772197 3.477795 1.095824 6.037235 6.097727 6.897057 6.755049 6.319729 8.800829 8.233603 8.111654 10.270001 11.103373 10.999027 12.474265 12.381728 13.069485 2.571796 4.719986 2.612376 3.802050 3.039120 4.343448 3.737522 3.792707 1.774241 1.767647 0.000000 0.963022 4.271351 3.371522 3.748296 4.651030 2.859291 1.970165 3.126019 4.125797 3.701328 2.718277 5.510032 3.993733 5.973300 6.603551 4.461365 8.239710 7.364486 7.877345 9.698157 10.600849 10.355623 11.956297 11.739163 12.483906 2.194952 3.468807 4.152348 4.738824 4.850890 4.362049 4.499378 3.400831 2.364222 3.792500 2.680514 0.000000 3.554393 3.881664 2.132878 3.238123 2.153052 5.122773 3.908983 2.857607 6.079449 5.041529 6.118188 4.057889 1.078740 3.506959 5.368472 3.159198 5.752437 4.532596 6.078727 6.943227 7.915472 7.384735 9.102739 8.644283 9.434918 4.484852 2.489166 6.414272 5.862938 7.020700 4.754769 6.105874 4.630965 5.919979 7.049446 6.464121 4.312272 0.000000 4.545000 2.761607 2.934966 4.071560 4.080978 4.773025 4.110282 2.652340 5.235145 4.358269 6.186364 2.166699 2.971203 1.081002 3.406835 4.562950 3.408075 2.138790 3.867587 4.651768 5.795659 5.051149 7.001221 6.398093 7.265828 4.787632 2.095574 5.794482 4.602165 6.063372 3.550906 5.278901 4.387782 6.325586 6.859871 6.714946 5.470379 2.635296 0.000000 6.013835 2.521775 4.493556 4.540509 6.164619 4.917940 4.699184 3.915633 4.065205 5.365788 6.293979 2.142370 5.536896 3.391050 1.083790 5.577225 3.419702 3.858667 2.156606 4.672183 5.075726 5.816400 6.426251 7.026394 7.294301 4.598367 4.499129 4.082645 3.129779 4.794874 4.690721 5.958719 6.156842 7.069314 6.710302 6.398235 6.589449 6.009192 4.296825 0.000000 5.049462 4.920431 3.131979 2.100480 2.155160 6.531447 5.012901 4.486282 6.956538 7.366619 7.254733 5.375361 3.142467 5.696195 6.032034 1.079553 7.161318 6.594527 6.884021 8.331539 8.703932 9.314683 9.939114 10.477097 10.766946 4.584782 5.182065 6.601974 6.866939 8.039415 7.264452 8.412434 7.342638 7.370708 8.290441 6.941485 5.185318 4.172396 5.562143 6.141825 0.000000 6.975472 4.587821 5.085189 5.955040 5.740236 6.939393 6.430652 4.949368 7.086859 6.400429 8.427455 3.381122 4.956580 2.135617 3.858809 6.248288 2.154474 1.084137 3.388848 2.727119 3.979826 2.799312 4.947838 4.058629 4.986508 7.004546 4.501339 7.648294 6.222195 7.808544 5.410799 7.144894 6.539908 8.651584 8.983293 8.970037 7.893332 4.610655 2.434972 4.942423 7.076330 0.000000 8.038668 4.474654 6.150164 6.322377 7.401102 7.062362 6.850558 5.753535 6.293965 7.139410 8.530748 3.386964 6.840306 3.870727 2.134533 7.060371 2.159550 3.388402 1.084041 2.732022 2.800647 3.986359 4.061092 4.954410 4.991494 6.909506 6.030235 6.475703 5.246902 6.887251 6.229540 7.671761 7.852565 9.233130 8.890130 8.763492 8.736931 7.124507 4.951504 2.470815 7.579820 4.295386 0.000000 9.602889 6.213690 7.306899 7.415297 7.961075 9.053437 8.590893 7.286163 8.473347 9.060864 10.551490 4.973108 7.649742 4.947219 4.045316 7.786389 2.722619 3.972587 2.793507 2.157226 1.084445 3.395830 2.145542 3.867614 3.396559 8.656644 7.468545 8.628929 7.449831 9.152581 8.102330 9.695592 9.615221 11.148048 11.019303 10.773522 10.336006 7.883970 5.914976 4.572573 8.164183 4.450195 2.373256 0.000000 8.959514 6.274157 7.282234 8.111033 8.099803 8.443364 8.264961 6.896878 8.331376 7.729243 9.951120 4.978667 7.294041 4.057601 4.945613 8.518569 2.723545 2.797275 3.979599 2.157106 3.395746 1.084431 3.867450 2.145544 3.396530 8.851752 6.433244 8.980124 7.348494 8.839929 6.647436 8.225315 8.012830 10.272928 10.307231 10.575593 9.888076 6.925444 4.549670 5.931436 9.308022 2.376211 4.457365 4.297894 0.000000 11.910097 8.575357 9.602130 9.772428 10.062744 11.354532 10.948625 9.596075 10.779355 11.205903 12.874314 7.272979 9.787631 7.016548 6.407813 10.024279 4.659356 5.802550 5.065955 3.411663 2.147645 3.868031 1.084851 3.394969 2.154183 11.078962 9.650575 11.000777 9.724152 11.382130 10.186307 11.776194 11.724953 13.445598 13.293586 13.159236 12.684993 9.897473 7.892467 6.952259 10.367008 5.925806 4.570353 2.462750 4.952292 0.000000 11.394918 8.619805 9.576700 10.303154 10.159843 10.878299 10.694497 9.301732 10.675083 10.164424 12.391160 7.276987 9.501784 6.417262 7.014264 10.592183 4.660147 5.066872 5.808819 3.411826 3.868190 2.147799 3.394913 1.084857 2.154142 11.231575 8.871168 11.284394 9.654322 11.141817 9.077406 10.606318 10.453853 12.731943 12.716187 13.001076 12.319976 9.141488 6.923143 7.917448 11.278026 4.569774 5.933219 4.952462 2.463036 4.295286 0.000000 12.692614 9.576924 10.568463 11.019256 11.021169 12.147753 11.856666 10.447819 11.735687 11.688080 13.688462 8.202722 10.581997 7.604068 7.598524 11.250825 5.387295 6.228560 6.231852 3.902938 3.402182 3.402040 2.156276 2.156178 1.084502 12.197785 10.243706 12.162382 10.668597 12.256380 10.607629 12.181183 12.096319 14.150101 14.050102 14.148727 13.559389 10.437944 8.307296 8.337537 11.749676 5.983549 5.988655 4.291649 4.291548 2.486069 2.485772 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4183329 0.1004382 0.0893224 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= 1.71D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.73D-07 NBFU= 684 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= 704 703 703 703 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03801473967 -1091.03801474 1 1.086285059959e+03 -6.785246862971e+03 2.484723074207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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 4.5831 270.52 0.7466 0.000 90 91 0.69917 -1090.86958741 2 Singlet-A 4.6966 263.99 0.0162 0.000 88 91 -0.23750 89 91 -0.10210 90 92 0.64479 3 Singlet-A 4.8398 256.18 0.0078 0.000 88 91 -0.12974 89 91 0.31768 90 93 0.60462 4 Singlet-A 5.1029 242.97 0.0031 0.000 90 94 0.69624 5 Singlet-A 5.4591 227.11 0.0545 0.000 87 93 0.21977 89 91 0.52535 90 93 -0.29877 90 95 0.19942 90 96 -0.13975 6 Singlet-A 5.5476 223.49 0.0047 0.000 88 91 -0.24238 89 91 -0.17689 90 92 -0.11344 90 95 0.51682 90 96 -0.31735 7 Singlet-A 5.6572 219.16 0.0933 0.000 87 92 0.22823 88 91 0.55065 90 92 0.19804 90 93 0.15374 90 95 0.21712 90 96 -0.10235 8 Singlet-A 5.6919 217.82 0.0108 0.000 87 91 0.51655 90 97 -0.45452 9 Singlet-A 5.8087 213.44 0.0119 0.000 89 92 0.67799 90 97 0.13116 10 Singlet-A 5.8329 212.56 0.0032 0.000 90 95 0.33791 90 96 0.57937 90 98 0.16455 PT35818.500S Thu Jul 8 11:49:33 2021 GINC-CIBELES2-176 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0380147 RMSD=7.296e-09 PG=C01 [X(C20H23N3O2)] 0 -4.4957141925 0.7014088833 0.6771299817 0 -1.3646308731 -0.5591148757 -0.5092084383 0 -2.1871889361 1.6371913563 -0.4455409103 0 -2.4067942441 1.8443731031 -1.7704473934 0 -1.9945623 3.7996708663 -0.7157827065 0 -3.9133328602 -1.7048260701 0.5707801649 0 -3.6905962188 -0.2713153718 -0.0041043632 0 -2.2682616414 0.2990332313 0.141541695 0 -3.2886672251 -2.7761346491 -0.3437470224 0 -3.3400954149 -1.8288639079 1.9917156082 0 -5.4352357679 -1.9530263253 0.6117133387 0 -0.0074197285 -0.4421239107 -0.2941460933 0 -1.9476686177 2.8125696713 0.1644416823 0 0.5805779169 0.3245100941 0.7109108461 0 0.7936044338 -1.1891742752 -1.1602865955 0 -2.2764100228 3.152986919 -1.8823552037 0 2.7939062671 -0.4083519999 -0.0145026615 0 1.9691247834 0.3328710927 0.8402292923 0 2.1739512113 -1.1714794059 -1.0182538601 0 4.2709776556 -0.3850204909 0.1305325313 0 5.1059977037 -0.377788786 -0.9983614933 0 4.8714984253 -0.3685288266 1.3997092484 0 6.492531028 -0.3549325187 -0.8626740773 0 6.2579851477 -0.34321994 1.5351911893 0 7.0756332682 -0.3366895405 0.4046790351 0 -3.9401097204 -0.2797708145 -1.0700137071 0 -2.0387896904 0.4210518616 1.2016904217 0 -3.6293072604 -2.661286723 -1.3780587264 0 -2.2003752713 -2.7394351183 -0.3408294254 0 -3.5942912528 -3.7696740267 -0.0010935769 0 -2.2474139402 -1.7719559742 1.9937213793 0 -3.6171948209 -2.7944874278 2.4251202233 0 -3.7291165514 -1.0440184055 2.6469821251 0 -5.9386369643 -1.2902162323 1.3190845339 0 -5.6340877721 -2.9826614082 0.922172431 0 -5.8869914063 -1.8103602697 -0.3764134321 0 -5.3607936528 0.7408245761 0.2558275672 0 -1.7513445347 2.893481003 1.2220760079 0 -0.0123832867 0.920546892 1.3903972828 0 0.3190514342 -1.7832565577 -1.9325988217 0 -2.3851449895 3.6576192466 -2.830488408 0 2.412263208 0.9517554601 1.6122166612 0 2.7777113487 -1.7731612287 -1.6880283996 0 4.6670509484 -0.3690323928 -1.9899609967 0 4.2493445267 -0.3956485711 2.2875043594 0 7.1178455342 -0.3422041364 -1.7490829403 0 6.7001335339 -0.3375442433 2.5258409621 0 8.1548169556 -0.3177417594 0.5102603902 Gaussian 16 8-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_RR/octanol/CONF88/ #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_RR CONF88 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 2123.2564654785 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 -0.0521115143 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.577709 0.000000 2.732282 2.346149 0.000000 3.414760 2.907505 1.358870 0.000000 4.218435 4.408911 2.187796 2.259523 0.000000 2.477992 2.995816 3.896352 4.510856 5.969624 0.000000 1.434743 2.397514 2.469311 3.040436 4.467208 1.560467 0.000000 2.326006 1.405860 1.463525 2.462310 3.614468 2.627919 1.539333 0.000000 3.820008 2.940148 4.549842 4.915513 6.712253 1.540866 2.559497 3.276185 0.000000 3.076665 3.430648 4.391236 5.340186 6.389163 1.537220 2.555798 3.016607 2.520784 0.000000 2.816559 4.446266 4.955528 5.409842 6.833301 1.542552 2.500230 3.914404 2.489612 2.511859 0.000000 4.732423 1.379116 3.016267 3.628296 4.703120 4.195077 3.698525 2.418790 4.026990 4.272580 5.706540 0.000000 3.348490 3.487405 1.345720 2.211786 1.323391 4.943259 3.546343 2.534003 5.769762 5.178869 5.922338 3.816792 0.000000 5.090377 2.460350 3.274301 4.170314 4.554508 4.932857 4.371405 2.905291 5.069256 4.652866 6.433275 1.394134 3.589025 0.000000 5.909932 2.340696 4.169452 4.451658 5.732367 5.041602 4.720940 3.644797 4.455348 5.237537 6.520882 1.396397 5.028264 2.416195 0.000000 4.181687 4.061597 2.090462 1.319846 1.363279 5.682934 4.153745 3.498754 6.208580 6.399898 6.501533 4.538232 2.100793 4.784108 5.366632 0.000000 7.405977 4.190572 5.401977 5.933414 6.413165 6.856417 6.485959 5.113735 6.535480 6.608233 8.396246 2.815452 5.734884 2.441748 2.433868 6.471485 0.000000 6.477389 3.705475 4.541960 5.314973 5.490964 6.231221 5.754162 4.294736 6.221904 5.846951 7.752555 2.407105 4.684748 1.394581 2.774984 5.778415 1.400087 0.000000 7.132074 3.627076 5.218829 5.535738 6.494638 6.313835 6.019278 4.820870 5.733243 6.316390 7.820955 2.411363 5.853133 2.786904 1.387748 6.265253 1.405071 2.399788 0.000000 8.850649 5.674475 6.791842 7.292226 7.581879 8.301725 7.963524 6.574930 7.942959 7.967253 9.843818 4.299802 6.992660 3.802542 3.795392 7.709572 1.484358 2.513477 2.517091 0.000000 9.806366 6.491624 7.586589 7.872494 8.243117 9.250490 8.853245 7.492474 8.755055 9.076490 10.779208 5.162083 7.828455 4.888176 4.391048 8.230903 2.512903 3.704784 3.037637 1.404177 0.000000 9.455769 6.524538 7.566567 8.241382 8.306141 8.924465 8.676958 7.280439 8.684728 8.361419 10.457549 5.165114 7.625373 4.400766 4.884287 8.617750 2.513557 3.037886 3.710530 1.404175 2.409527 0.000000 11.145779 7.867758 8.915161 9.211894 9.450559 10.590515 10.219600 8.842376 10.089764 10.344107 12.124329 6.525350 9.073313 6.155404 5.767347 9.499451 3.795006 4.882024 4.397850 2.433652 1.393344 2.783219 0.000000 10.838338 7.894964 8.897544 9.528442 9.504471 10.307268 10.067218 8.663235 10.029360 9.723102 11.839582 6.527753 8.897793 5.775661 6.151479 9.835598 3.795476 4.397089 4.887272 2.433724 2.783372 1.393320 2.409337 0.000000 11.621014 8.492510 9.508888 9.970188 10.031618 11.075051 10.774186 9.369192 10.673788 10.641084 12.616547 7.118224 9.560101 6.535802 6.529911 10.240561 4.302794 5.168602 5.171856 2.818437 2.418610 2.418535 1.395179 1.395224 0.000000 2.079404 2.650590 2.671599 2.711762 4.533484 2.173408 1.094756 2.144285 2.680237 3.483374 2.804174 4.011780 3.880241 4.896270 4.821122 3.900208 6.817449 6.240466 6.178961 8.299057 9.046922 9.151604 10.434972 10.525790 11.114160 0.000000 2.527893 2.083841 2.052898 3.315852 3.885064 2.903673 2.159115 1.091541 3.764648 2.716552 4.185710 2.666283 2.608361 2.666697 4.024204 4.126896 5.051929 4.025147 5.021105 6.450604 7.518402 6.958069 8.811764 8.338573 9.180529 3.044144 0.000000 4.035119 3.209795 4.628845 4.685027 6.697386 2.189397 2.757439 3.595153 1.095001 3.483095 2.778885 4.383791 5.930457 5.567936 4.666550 5.990862 6.942094 6.725193 6.002232 8.358932 9.036818 9.232358 10.394061 10.564990 11.098543 2.421386 4.322692 0.000000 4.259604 2.341072 4.377899 4.806008 6.553080 2.199016 2.902716 3.077268 1.088914 2.751158 3.462672 3.176298 5.580674 4.269382 3.469688 6.091200 5.521167 5.312127 4.695969 6.902453 7.706673 7.659117 9.029108 8.989169 9.611103 3.099731 3.520533 1.767427 0.000000 4.611196 3.941733 5.604611 6.004855 7.769485 2.166200 3.499685 4.281714 1.094504 2.793322 2.657973 4.901440 6.787098 5.890571 5.220760 7.293778 7.218569 6.963498 6.407640 8.563624 9.391190 9.230365 10.683949 10.543629 11.215941 3.666279 4.629088 1.767988 1.766300 0.000000 3.592464 2.918038 4.192364 5.222280 6.200675 2.191929 2.885482 2.778489 2.748880 1.094164 3.479216 3.467040 4.945097 3.746773 4.419864 6.267366 5.595292 4.851808 5.383404 6.919862 8.060330 7.280204 9.303418 8.636744 9.565786 3.805037 2.340966 3.750925 2.527520 3.127977 0.000000 4.006065 4.322178 5.470410 6.370784 7.482054 2.171091 3.503272 4.074828 2.788350 1.094099 2.702180 5.094948 6.271927 5.503449 5.906549 7.464884 7.262756 6.595394 6.930249 8.561187 9.677538 8.887894 10.907226 10.213710 11.156143 4.317874 3.785213 3.805530 3.108197 2.614962 1.762945 0.000000 2.741260 3.973344 4.373800 5.441050 6.146397 2.186599 2.761669 3.196110 3.484061 1.093935 2.807037 4.781583 4.920349 4.918812 5.913660 6.343509 7.073712 6.134341 6.949562 8.412390 9.580795 8.716797 10.829340 10.073202 11.057615 3.800612 2.663176 4.338948 3.760120 3.802589 1.775411 1.768019 0.000000 2.541791 4.979829 5.075134 5.643117 6.753026 2.198572 2.800478 4.169410 3.463423 2.737698 1.092293 6.204926 5.838997 6.743692 7.174996 6.588109 8.877694 8.086805 8.443420 10.318346 11.321971 10.849656 12.655780 12.235240 13.081154 3.274584 4.260402 3.806234 4.339372 3.658762 3.783165 2.979134 2.589576 0.000000 3.863718 5.113775 5.924086 6.400460 7.869503 2.171943 3.462159 4.765259 2.673238 2.781649 1.093652 6.292309 6.910032 7.043017 6.990598 7.535619 8.862026 8.295078 8.246885 10.270577 11.217096 10.836470 12.535770 12.196878 12.992535 3.760849 4.958786 3.068141 3.666703 2.373305 3.752810 2.522324 3.219040 1.764840 0.000000 3.058527 4.694145 5.057562 5.235664 6.836565 2.191721 2.707660 4.220548 2.772197 3.477795 1.095824 6.037235 6.097727 6.897057 6.755049 6.319729 8.800829 8.233603 8.111654 10.270001 11.103373 10.999027 12.474265 12.381728 13.069485 2.571796 4.719986 2.612376 3.802050 3.039120 4.343448 3.737522 3.792707 1.774241 1.767647 0.000000 0.963022 4.271351 3.371522 3.748296 4.651030 2.859291 1.970165 3.126019 4.125797 3.701328 2.718277 5.510032 3.993733 5.973300 6.603551 4.461365 8.239710 7.364486 7.877345 9.698157 10.600849 10.355623 11.956297 11.739163 12.483906 2.194952 3.468807 4.152348 4.738824 4.850890 4.362049 4.499378 3.400831 2.364222 3.792500 2.680514 0.000000 3.554393 3.881664 2.132878 3.238123 2.153052 5.122773 3.908983 2.857607 6.079449 5.041529 6.118188 4.057889 1.078740 3.506959 5.368472 3.159198 5.752437 4.532596 6.078727 6.943227 7.915472 7.384735 9.102739 8.644283 9.434918 4.484852 2.489166 6.414272 5.862938 7.020700 4.754769 6.105874 4.630965 5.919979 7.049446 6.464121 4.312272 0.000000 4.545000 2.761607 2.934966 4.071560 4.080978 4.773025 4.110282 2.652340 5.235145 4.358269 6.186364 2.166699 2.971203 1.081002 3.406835 4.562950 3.408075 2.138790 3.867587 4.651768 5.795659 5.051149 7.001221 6.398093 7.265828 4.787632 2.095574 5.794482 4.602165 6.063372 3.550906 5.278901 4.387782 6.325586 6.859871 6.714946 5.470379 2.635296 0.000000 6.013835 2.521775 4.493556 4.540509 6.164619 4.917940 4.699184 3.915633 4.065205 5.365788 6.293979 2.142370 5.536896 3.391050 1.083790 5.577225 3.419702 3.858667 2.156606 4.672183 5.075726 5.816400 6.426251 7.026394 7.294301 4.598367 4.499129 4.082645 3.129779 4.794874 4.690721 5.958719 6.156842 7.069314 6.710302 6.398235 6.589449 6.009192 4.296825 0.000000 5.049462 4.920431 3.131979 2.100480 2.155160 6.531447 5.012901 4.486282 6.956538 7.366619 7.254733 5.375361 3.142467 5.696195 6.032034 1.079553 7.161318 6.594527 6.884021 8.331539 8.703932 9.314683 9.939114 10.477097 10.766946 4.584782 5.182065 6.601974 6.866939 8.039415 7.264452 8.412434 7.342638 7.370708 8.290441 6.941485 5.185318 4.172396 5.562143 6.141825 0.000000 6.975472 4.587821 5.085189 5.955040 5.740236 6.939393 6.430652 4.949368 7.086859 6.400429 8.427455 3.381122 4.956580 2.135617 3.858809 6.248288 2.154474 1.084137 3.388848 2.727119 3.979826 2.799312 4.947838 4.058629 4.986508 7.004546 4.501339 7.648294 6.222195 7.808544 5.410799 7.144894 6.539908 8.651584 8.983293 8.970037 7.893332 4.610655 2.434972 4.942423 7.076330 0.000000 8.038668 4.474654 6.150164 6.322377 7.401102 7.062362 6.850558 5.753535 6.293965 7.139410 8.530748 3.386964 6.840306 3.870727 2.134533 7.060371 2.159550 3.388402 1.084041 2.732022 2.800647 3.986359 4.061092 4.954410 4.991494 6.909506 6.030235 6.475703 5.246902 6.887251 6.229540 7.671761 7.852565 9.233130 8.890130 8.763492 8.736931 7.124507 4.951504 2.470815 7.579820 4.295386 0.000000 9.602889 6.213690 7.306899 7.415297 7.961075 9.053437 8.590893 7.286163 8.473347 9.060864 10.551490 4.973108 7.649742 4.947219 4.045316 7.786389 2.722619 3.972587 2.793507 2.157226 1.084445 3.395830 2.145542 3.867614 3.396559 8.656644 7.468545 8.628929 7.449831 9.152581 8.102330 9.695592 9.615221 11.148048 11.019303 10.773522 10.336006 7.883970 5.914976 4.572573 8.164183 4.450195 2.373256 0.000000 8.959514 6.274157 7.282234 8.111033 8.099803 8.443364 8.264961 6.896878 8.331376 7.729243 9.951120 4.978667 7.294041 4.057601 4.945613 8.518569 2.723545 2.797275 3.979599 2.157106 3.395746 1.084431 3.867450 2.145544 3.396530 8.851752 6.433244 8.980124 7.348494 8.839929 6.647436 8.225315 8.012830 10.272928 10.307231 10.575593 9.888076 6.925444 4.549670 5.931436 9.308022 2.376211 4.457365 4.297894 0.000000 11.910097 8.575357 9.602130 9.772428 10.062744 11.354532 10.948625 9.596075 10.779355 11.205903 12.874314 7.272979 9.787631 7.016548 6.407813 10.024279 4.659356 5.802550 5.065955 3.411663 2.147645 3.868031 1.084851 3.394969 2.154183 11.078962 9.650575 11.000777 9.724152 11.382130 10.186307 11.776194 11.724953 13.445598 13.293586 13.159236 12.684993 9.897473 7.892467 6.952259 10.367008 5.925806 4.570353 2.462750 4.952292 0.000000 11.394918 8.619805 9.576700 10.303154 10.159843 10.878299 10.694497 9.301732 10.675083 10.164424 12.391160 7.276987 9.501784 6.417262 7.014264 10.592183 4.660147 5.066872 5.808819 3.411826 3.868190 2.147799 3.394913 1.084857 2.154142 11.231575 8.871168 11.284394 9.654322 11.141817 9.077406 10.606318 10.453853 12.731943 12.716187 13.001076 12.319976 9.141488 6.923143 7.917448 11.278026 4.569774 5.933219 4.952462 2.463036 4.295286 0.000000 12.692614 9.576924 10.568463 11.019256 11.021169 12.147753 11.856666 10.447819 11.735687 11.688080 13.688462 8.202722 10.581997 7.604068 7.598524 11.250825 5.387295 6.228560 6.231852 3.902938 3.402182 3.402040 2.156276 2.156178 1.084502 12.197785 10.243706 12.162382 10.668597 12.256380 10.607629 12.181183 12.096319 14.150101 14.050102 14.148727 13.559389 10.437944 8.307296 8.337537 11.749676 5.983549 5.988655 4.291649 4.291548 2.486069 2.485772 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4183329 0.1004382 0.0893224 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= 1.22D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.91D-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 -1091.04460663119 -1091.11116109721 -0.066554466021 -1091.11121805236 -0.000056955144 -1091.11143342002 -0.000215367663 -1091.11145424915 -0.000020829132 -1091.11145916420 -0.000004915052 -1091.11145939315 -0.000000228950 -1091.11145942976 -0.000000036605 -1091.11145943123 -0.000000001475 -1091.11145943157 -0.000000000334 -1091.11145943162 -0.000000000050 -1091.11145943 11 1.085939808322e+03 -6.785288646650e+03 2.485036664830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827573168 LenY= 2825797612 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. PT26261.500S Thu Jul 8 12:16:59 2021 GINC-CIBELES2-176 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RRCONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1114594 RMSD=5.695e-09 Dipole=-0.4109798,-1.2503701,0.8281699 Quadrupole=12.9047438,-15.8606003,2.9558566,5.6918855,-0.511437,3.9393804 PG=C01 [X(C20H23N3O2)] 0 -4.4957141925 0.7014088833 0.6771299817 0 -1.3646308731 -0.5591148757 -0.5092084383 0 -2.1871889361 1.6371913563 -0.4455409103 0 -2.4067942441 1.8443731031 -1.7704473934 0 -1.9945623 3.7996708663 -0.7157827065 0 -3.9133328602 -1.7048260701 0.5707801649 0 -3.6905962188 -0.2713153718 -0.0041043632 0 -2.2682616414 0.2990332313 0.141541695 0 -3.2886672251 -2.7761346491 -0.3437470224 0 -3.3400954149 -1.8288639079 1.9917156082 0 -5.4352357679 -1.9530263253 0.6117133387 0 -0.0074197285 -0.4421239107 -0.2941460933 0 -1.9476686177 2.8125696713 0.1644416823 0 0.5805779169 0.3245100941 0.7109108461 0 0.7936044338 -1.1891742752 -1.1602865955 0 -2.2764100228 3.152986919 -1.8823552037 0 2.7939062671 -0.4083519999 -0.0145026615 0 1.9691247834 0.3328710927 0.8402292923 0 2.1739512113 -1.1714794059 -1.0182538601 0 4.2709776556 -0.3850204909 0.1305325313 0 5.1059977037 -0.377788786 -0.9983614933 0 4.8714984253 -0.3685288266 1.3997092484 0 6.492531028 -0.3549325187 -0.8626740773 0 6.2579851477 -0.34321994 1.5351911893 0 7.0756332682 -0.3366895405 0.4046790351 0 -3.9401097204 -0.2797708145 -1.0700137071 0 -2.0387896904 0.4210518616 1.2016904217 0 -3.6293072604 -2.661286723 -1.3780587264 0 -2.2003752713 -2.7394351183 -0.3408294254 0 -3.5942912528 -3.7696740267 -0.0010935769 0 -2.2474139402 -1.7719559742 1.9937213793 0 -3.6171948209 -2.7944874278 2.4251202233 0 -3.7291165514 -1.0440184055 2.6469821251 0 -5.9386369643 -1.2902162323 1.3190845339 0 -5.6340877721 -2.9826614082 0.922172431 0 -5.8869914063 -1.8103602697 -0.3764134321 0 -5.3607936528 0.7408245761 0.2558275672 0 -1.7513445347 2.893481003 1.2220760079 0 -0.0123832867 0.920546892 1.3903972828 0 0.3190514342 -1.7832565577 -1.9325988217 0 -2.3851449895 3.6576192466 -2.830488408 0 2.412263208 0.9517554601 1.6122166612 0 2.7777113487 -1.7731612287 -1.6880283996 0 4.6670509484 -0.3690323928 -1.9899609967 0 4.2493445267 -0.3956485711 2.2875043594 0 7.1178455342 -0.3422041364 -1.7490829403 0 6.7001335339 -0.3375442433 2.5258409621 0 8.1548169556 -0.3177417594 0.5102603902