Gaussian 16 GINC-CIBELES16 PAULAPLA Optimization bitertanol_RR CONF38 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-2508786/Gau-21509.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508786/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF38/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 CONF38 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 1.4049 0.9616 1.4015 1.3595 1.338 1.4521 1.3397 1.3064 1.3099 1.3489 1.5462 1.5276 1.5335 1.5303 1.5333 1.0999 1.0924 1.0899 1.0914 1.0922 1.0913 1.0935 1.0917 1.0917 1.0929 1.0915 1.3927 1.3896 1.0769 1.3813 1.0829 1.3882 1.0811 1.0789 1.3969 1.3915 1.4756 1.0829 1.0828 1.3959 1.3963 1.3872 1.0834 1.3866 1.0832 1.3884 1.0825 1.3883 1.0825 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.9352 120.4981 120.7816 109.7251 129.3404 102.816 102.9454 113.4825 107.2878 109.4071 108.6112 109.7907 108.0967 113.0778 106.55 110.5713 116.1434 105.836 104.3004 109.2761 105.7915 111.5999 114.281 106.0016 109.9941 112.6161 111.9739 109.8232 108.0596 106.8571 107.2411 110.2052 112.0533 112.3898 107.1525 106.6317 108.1252 113.0039 111.8051 110.2656 107.6587 106.5724 107.2301 115.2582 125.1138 119.6273 109.8209 123.8517 126.3214 120.1827 119.5457 120.2697 119.3937 122.4391 118.1671 114.6844 121.9019 123.4119 117.653 121.2307 121.1113 121.2321 118.7355 120.0142 121.9074 118.1667 119.9197 121.1042 120.5023 118.3921 120.7556 119.8886 119.3444 120.8542 119.768 119.3613 120.2973 119.6469 120.0543 120.2211 119.6068 120.1687 119.4797 120.272 120.2483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -75.6266 155.5984 42.8456 70.6417 -165.8795 -46.2662 -179.7067 0.5911 176.8131 0.9046 -126.8207 114.882 -6.4231 48.1974 -70.1 168.595 -0.7356 178.4162 -176.1896 2.9622 -0.8068 179.6682 0.2214 -178.9043 0.3865 179.9034 -63.5441 60.1014 175.267 56.4321 -179.9224 -64.7568 173.4688 -62.8858 52.2798 -69.4875 52.5336 171.5589 171.291 -66.6879 52.3374 53.2884 175.3095 -65.6652 172.4989 53.2795 -68.7198 -64.4656 176.3149 54.3157 54.6063 -64.6131 173.3876 66.1161 -55.5389 -174.7355 -59.037 179.3081 60.1115 -177.3585 60.9865 -58.2101 -72.4715 47.7898 166.8647 160.5595 -79.1793 39.8957 44.5309 164.7921 -76.133 -179.9036 0.5875 -0.1838 -179.6928 -179.9232 -0.0683 0.3866 -179.7585 -0.3701 -178.8205 179.1353 0.6849 -0.0443 -179.1347 -179.9055 1.0042 0.6947 179.1255 -178.5013 -0.0705 -0.4884 178.5864 178.7086 -2.2166 -40.6108 138.9584 140.221 -40.2098 179.5635 -1.6797 -0.0145 178.7423 -179.5797 -1.0658 0.0009 178.5149 -0.0048 179.5521 -178.7683 0.7886 0.032 179.3647 -178.4879 0.8448 0.0377 -179.8714 -179.5174 0.5735 -0.0511 179.858 -179.38 0.5291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2137.3592910939 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= 1.80D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 8.66D-07 NBFU= 684 Berny optimization. local minimum Step number 48 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00229 0.00343 0.00363 0.00400 0.00655 0.00841 0.00995 0.01012 0.01078 0.01824 0.01854 0.02107 0.02139 0.02170 0.02197 0.02201 0.02208 0.02222 0.02228 0.02234 0.02245 0.02249 0.02252 0.02256 0.02260 0.02273 0.02342 0.02430 0.02651 0.02711 0.04359 0.04651 0.04923 0.05211 0.05261 0.05330 0.05352 0.05568 0.05601 0.05618 0.05669 0.05750 0.05911 0.06415 0.07146 0.08011 0.08960 0.13890 0.14428 0.14949 0.15424 0.15629 0.15879 0.15957 0.15990 0.15996 0.15997 0.15999 0.15999 0.16000 0.16003 0.16009 0.16036 0.16061 0.16067 0.16113 0.16128 0.16422 0.16516 0.16894 0.19863 0.20409 0.21841 0.21997 0.22003 0.22175 0.23090 0.23226 0.23529 0.24106 0.24738 0.24938 0.25210 0.25308 0.28318 0.28426 0.29591 0.29804 0.30846 0.31858 0.33419 0.33904 0.34417 0.34493 0.34558 0.34602 0.34641 0.34693 0.34740 0.34835 0.34960 0.35474 0.35524 0.35606 0.35621 0.35649 0.35662 0.35691 0.35699 0.35713 0.35788 0.36146 0.36425 0.36562 0.37953 0.41688 0.42634 0.42869 0.42934 0.43242 0.46290 0.46623 0.47005 0.47361 0.47434 0.47674 0.48052 0.48167 0.48744 0.48878 0.50769 0.52332 0.55326 0.56410 0.60530 0.61516 0.66185 -9.52525386e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.69839 1.82408 2.68398 2.60949 2.57403 2.76041 2.54800 2.49375 2.50203 2.57617 2.93151 2.91037 2.91475 2.90853 2.91367 2.07372 2.05850 2.06102 2.06343 2.06791 2.06705 2.06931 2.06437 2.06531 2.06978 2.06690 2.63900 2.63458 2.03511 2.62258 2.04853 2.63569 2.04280 2.03977 2.65527 2.64566 2.80488 2.04851 2.04863 2.65360 2.65362 2.63316 2.04935 2.63298 2.04915 2.63653 2.05007 2.63658 2.05005 2.04945 1.89072 2.10440 2.11133 1.91384 2.25798 1.79230 1.80059 1.97035 1.86432 1.91828 1.89561 1.91544 1.89786 1.90204 1.92087 1.91238 2.04261 1.86927 1.81146 1.91535 1.82812 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-0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.69839 1.82407 2.68397 2.60950 2.57403 2.76041 2.54799 2.49374 2.50203 2.57616 2.93152 2.91037 2.91474 2.90853 2.91367 2.07372 2.05850 2.06102 2.06343 2.06791 2.06705 2.06931 2.06437 2.06531 2.06977 2.06690 2.63900 2.63458 2.03511 2.62258 2.04853 2.63570 2.04280 2.03977 2.65527 2.64565 2.80488 2.04850 2.04863 2.65360 2.65362 2.63316 2.04935 2.63298 2.04915 2.63653 2.05007 2.63658 2.05005 2.04945 1.89074 2.10439 2.11133 1.91384 2.25798 1.79230 1.80059 1.97035 1.86432 1.91829 1.89561 1.91543 1.89786 1.90205 1.92087 1.91238 2.04259 1.86928 1.81146 1.91536 1.82814 1.94350 1.99891 1.85788 1.92184 1.96387 1.94546 1.90456 1.89424 1.87097 1.88153 1.92083 1.94037 1.94364 1.88286 1.88588 1.88827 1.95740 1.94586 1.91256 1.89206 1.87387 1.87906 2.00810 2.17973 2.09532 1.91819 2.14423 2.22076 2.09438 2.07796 2.11082 2.08078 2.12508 2.07732 1.99984 2.12749 2.15584 2.05295 2.11488 2.11536 2.11592 2.07565 2.09132 2.12701 2.06630 2.08975 2.11069 2.10978 2.06271 2.11007 2.08848 2.08443 2.11019 2.08779 2.08499 2.09967 2.08797 2.09550 2.09962 2.08775 2.09577 2.08410 2.09968 2.09940 -2.87126 1.15025 -0.83109 1.17306 -2.95631 -0.87949 -3.03893 0.11164 -3.12772 0.00568 -2.22256 2.01071 -0.11734 0.92901 -1.12091 3.03423 -0.00312 3.13799 3.12939 -0.01269 -0.00655 3.14020 -0.00084 3.14127 0.00483 3.14116 -0.91370 1.27909 -2.98110 1.16865 -2.92175 -0.89875 -3.05849 -0.86571 1.15729 -1.18637 0.94631 3.02243 3.03265 -1.11785 0.95827 0.96001 3.09270 -1.11437 3.13107 1.04598 -1.06114 -1.02201 -3.10710 1.06896 1.06166 -1.02343 -3.13055 1.23505 -0.89042 -2.96888 -0.94176 -3.06723 1.13749 -3.01301 1.14470 -0.93376 -1.02457 1.07450 -3.11593 3.07524 -1.10888 0.98387 1.02063 3.11969 -1.07074 -3.12685 0.02293 0.00624 -3.12717 3.12725 -0.01363 -0.00495 3.13736 -0.00494 -3.12080 3.12831 0.01245 0.00239 -3.12248 -3.13990 0.01842 0.00231 3.11794 -3.13588 -0.02025 -0.00104 3.12361 3.13715 -0.02139 -0.66914 2.47212 2.47597 -0.66595 3.14138 -0.02182 0.00011 3.12010 3.13988 -0.02407 -0.00204 3.11720 0.00145 3.13375 -3.11858 0.01371 0.00241 3.13368 -3.11686 0.01441 -0.00110 3.14098 -3.13335 0.00872 -0.00081 3.14029 -3.13203 0.00908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001724 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.766696e-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 1.4279 0.9653 1.4203 1.3809 1.3621 1.4607 1.3483 1.3196 1.324 1.3632 1.5513 1.5401 1.5424 1.5391 1.5418 1.0974 1.0893 1.0906 1.0919 1.0943 1.0938 1.095 1.0924 1.0929 1.0953 1.0938 1.3965 1.3942 1.0769 1.3878 1.084 1.3947 1.081 1.0794 1.4051 1.4 1.4843 1.084 1.0841 1.4042 1.4042 1.3934 1.0845 1.3933 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.3303 120.5731 120.9703 109.655 129.3727 102.6911 103.1662 112.8929 106.8174 109.9094 108.6103 109.7467 108.7396 108.9791 110.0579 109.5711 117.0329 107.1016 103.7892 109.7416 104.7434 111.3553 114.5297 106.4484 110.1142 112.5217 111.4663 109.1233 108.5321 107.199 107.8038 110.0554 111.1746 111.3622 107.88 108.053 108.1902 112.1502 111.4896 109.582 108.4068 107.3651 107.6624 115.056 124.8889 120.0531 109.9041 122.855 127.2408 119.9989 119.0584 120.941 119.2201 121.7573 119.0225 114.5823 121.8964 123.5206 117.625 121.1734 121.2014 121.2335 118.926 119.8241 121.8685 118.3903 119.7343 120.9338 120.8816 118.1845 120.8983 119.6614 119.4289 120.905 119.6219 119.4608 120.3025 119.6317 120.0636 120.2995 119.619 120.0788 119.41 120.3031 120.287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -164.5106 65.9034 -47.6187 67.1953 -169.4002 -50.4069 -174.09 6.4259 -179.2062 0.3261 -127.3466 115.2031 -6.726 53.2232 -64.2271 173.8438 -0.1796 179.7936 179.3017 -0.7252 -0.3756 179.9202 -0.0473 179.981 0.276 179.9749 -52.3483 73.2893 -170.8011 66.961 -167.4014 -51.4918 -175.2365 -49.5989 66.3107 -67.9745 54.2189 173.1716 173.7584 -64.0482 54.9045 55.0043 177.1977 -63.8496 179.3973 59.9302 -60.7991 -58.5573 -178.0243 61.2463 60.8292 -58.6378 -179.3672 70.7598 -51.0202 -170.1076 -53.9626 -175.7425 65.17 -172.6369 65.5831 -53.5043 -58.6991 61.5673 -178.526 176.202 -63.5315 56.3751 58.4815 178.7479 -61.3454 -179.1545 1.315 0.3567 -179.1738 179.1781 -0.7805 -0.2821 179.7594 -0.2836 -178.8078 179.2379 0.7137 0.136 -178.9049 -179.9043 1.0548 0.1337 178.6448 -179.6716 -1.1606 -0.0602 178.9681 179.7451 -1.2266 -38.3364 141.644 141.8652 -38.1544 179.9871 -1.2508 0.0062 178.7682 179.9028 -1.379 -0.1163 178.6019 0.0831 179.551 -178.6818 0.786 0.138 179.5463 -178.5823 0.826 -0.0627 179.9652 -179.5282 0.4997 -0.0467 179.9253 -179.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0528340915 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810198 0.000000 2.752220 2.327331 0.000000 3.931710 3.413482 1.338022 0.000000 4.058665 4.107211 2.168074 2.235656 0.000000 2.463205 3.743587 3.300695 3.848185 5.051455 0.000000 1.404931 2.341972 2.508186 3.505075 4.393951 1.546154 0.000000 2.356313 1.401471 1.452130 2.426457 3.585405 2.613602 1.533332 0.000000 3.056145 4.485440 3.162120 3.311990 4.420000 1.527575 2.570280 3.153815 0.000000 2.870083 4.793299 4.608076 5.278249 6.164884 1.533527 2.480227 3.903664 2.486048 0.000000 3.774723 4.155737 4.027034 4.303910 5.985472 1.530306 2.510942 3.101818 2.501662 2.480213 0.000000 4.132674 1.359513 2.965755 3.725726 4.451983 4.912710 3.632516 2.397150 5.538132 6.071507 5.080659 0.000000 2.887278 2.938754 1.339691 2.189764 1.309859 4.178051 3.261498 2.523874 3.904241 5.245375 5.169009 3.522837 0.000000 4.931834 2.324597 4.203223 5.043631 5.426533 6.028666 4.629913 3.631686 6.777832 7.017515 6.220669 1.392712 4.487403 0.000000 5.006787 2.439761 3.101937 3.339902 4.423678 5.342725 4.338856 2.870956 5.723375 6.694408 5.296250 1.389565 3.830451 2.404986 0.000000 4.498514 4.254342 2.067021 1.306434 1.348887 4.816170 4.432153 3.460387 4.044987 6.117986 5.478137 4.487505 2.080109 5.663522 4.110459 0.000000 6.907639 4.161675 5.322400 5.628689 6.216423 7.590629 6.414129 5.079122 8.099609 8.820386 7.505602 2.805816 5.699436 2.420781 2.430057 6.134265 0.000000 6.275295 3.603891 5.219559 5.843912 6.219949 7.264535 5.928982 4.797655 7.942204 8.327522 7.324737 2.404580 5.476687 1.381300 2.774151 6.375281 1.396878 0.000000 6.335983 3.678150 4.388410 4.469047 5.372480 6.714391 5.709012 4.256495 7.074194 8.063524 6.568247 2.398229 4.955727 2.759410 1.388196 5.056113 1.391465 2.385719 0.000000 8.372507 5.636737 6.695017 6.873766 7.391859 9.031875 7.884647 6.530478 9.500197 10.281029 8.877141 4.281266 7.014111 3.775022 3.781587 7.277107 1.475642 2.503256 2.497116 0.000000 9.229078 6.463857 7.818574 8.100057 8.642140 9.907219 8.723993 7.479919 10.525062 11.068147 9.679708 5.153088 8.156444 4.386804 4.866300 8.575345 2.500892 3.036478 3.679418 1.395943 0.000000 9.093820 6.463385 7.104536 7.066965 7.484357 9.707499 8.638002 7.188710 9.980812 11.043630 9.578071 5.122829 7.349075 4.836883 4.365991 7.291693 2.493757 3.674488 3.017765 1.396301 2.398327 0.000000 10.589900 7.830543 9.085754 9.281968 9.776741 11.253469 10.091082 8.816796 11.827493 12.438074 10.991724 6.506455 9.387460 5.751814 6.125510 9.686245 3.775315 4.385108 4.850740 2.419380 1.387178 2.769496 0.000000 10.471935 7.829947 8.478850 8.395327 8.769844 11.077674 10.016515 8.570854 11.345511 12.415871 10.901939 6.482391 8.694940 6.102008 5.735989 8.570390 3.770832 4.848947 4.370227 2.420338 2.771437 1.386560 2.398372 0.000000 11.159257 8.437341 9.383471 9.418393 9.839345 11.792817 10.680679 9.306460 12.207147 13.065033 11.555933 7.082322 9.632232 6.493114 6.497457 9.689983 4.277060 5.142030 5.135953 2.801455 2.407305 2.405789 1.388390 1.388320 0.000000 2.066281 2.384473 3.373590 4.384763 5.336553 2.128023 1.099889 2.096189 3.473408 2.690998 2.622816 3.622946 4.133822 4.414240 4.492027 5.385632 6.338117 5.723571 5.786286 7.796206 8.482630 8.695416 9.864388 10.047645 10.580150 0.000000 3.298895 2.069947 2.043684 2.443155 4.168748 2.737217 2.165630 1.092418 3.254846 4.171482 2.672359 2.641356 3.329031 3.965236 2.686434 3.691245 5.014588 4.961106 4.022890 6.406339 7.354549 7.029784 8.660033 8.385685 9.122912 2.532065 0.000000 3.567764 4.355596 2.727042 2.485076 3.955142 2.191300 2.931076 2.958227 1.089881 3.456818 2.725611 5.197613 3.630490 6.527115 5.133289 3.294826 7.554687 7.572197 6.422211 8.896371 9.988638 9.268381 11.245371 10.610397 11.532794 3.859800 2.842014 0.000000 2.742292 4.632352 3.122136 3.423753 3.937968 2.184582 2.793255 3.415537 1.091424 2.802651 3.467775 5.737603 3.482960 6.905117 6.030703 3.843998 8.338811 8.103072 7.380841 9.747728 10.805261 10.195685 12.108877 11.567834 12.462394 3.803538 3.809616 1.765380 0.000000 3.989820 5.519475 4.221337 4.207066 5.346935 2.158213 3.502802 4.185490 1.092174 2.653791 2.783389 6.561613 4.946271 7.810201 6.687593 4.884897 9.084884 8.964871 8.017478 10.468559 11.486318 10.930276 12.779558 12.281793 13.150445 4.273719 4.152315 1.752440 1.758029 0.000000 3.914713 5.742450 5.390378 5.866625 6.896358 2.167660 3.441371 4.748800 2.759850 1.091326 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2.100431 2.156100 5.448651 5.438144 4.483037 4.691354 6.929608 5.471954 5.458310 3.147037 6.594528 4.919209 1.079398 6.805190 7.181829 5.693926 7.832789 9.184649 7.684050 10.221988 8.898246 10.100925 6.367983 4.572587 3.616472 5.029222 5.246759 7.267652 7.616988 7.245217 4.581086 6.227341 5.991319 6.298409 4.175298 7.195602 4.218507 0.000000 6.839219 4.477430 6.159920 6.881427 7.103864 8.267024 6.791310 5.772827 8.921556 9.167754 8.590609 3.386928 6.322908 2.134580 3.872330 7.371682 2.159747 1.084022 3.388405 2.732572 2.799754 3.988114 4.060913 4.956038 4.992343 6.666090 6.041299 8.636814 8.906024 9.985984 10.197038 9.004994 9.199078 8.303861 8.303771 9.683531 6.117175 6.115042 2.469593 4.953083 8.138880 0.000000 7.159049 4.587026 4.926695 4.730337 5.868887 7.394489 6.446896 4.946703 7.858940 8.726278 7.057922 3.379739 5.611906 3.858300 2.135050 5.327800 2.154262 3.388740 1.084087 2.726562 3.983740 2.792262 4.950721 4.053477 4.985737 6.579837 4.571778 7.194895 8.286702 8.736106 9.486407 8.719544 9.174982 6.313934 6.907928 8.007844 6.957082 6.155660 4.942165 2.434736 5.675921 4.295352 0.000000 8.801100 6.214798 7.837741 8.301464 8.906891 9.864794 8.482682 7.365557 10.650407 10.792186 9.881251 4.980322 8.234918 4.051583 4.957023 8.903762 2.724152 2.794216 3.978351 2.157577 1.084467 3.396149 2.145367 3.867691 3.396486 8.217399 7.324983 10.306570 10.804228 11.661658 11.776053 10.497460 10.986812 9.517883 9.437371 10.942783 8.138130 8.210805 4.578925 5.927992 9.528071 2.370301 4.457650 0.000000 8.781248 6.275723 6.541967 6.368147 6.859985 9.377041 8.335385 6.830218 9.651787 10.729161 9.218022 4.970335 6.830895 4.940498 4.047588 6.557098 2.722389 3.979286 2.789708 2.157077 3.395766 1.084362 3.867467 2.145535 3.396519 8.558250 6.681137 8.914486 9.922802 10.575660 11.528487 10.797726 11.045173 8.447896 9.158857 10.176847 8.475693 7.255502 5.925554 4.534527 6.753324 4.459282 2.362696 4.298181 0.000000 11.192145 8.576484 9.984611 10.280977 10.825298 12.203057 10.861362 9.657461 12.921913 13.195028 12.131238 7.277507 10.328688 6.412015 7.023077 10.765540 4.660140 5.066676 5.806012 3.411832 2.147851 3.868132 1.084849 3.394893 2.154053 10.634627 9.552459 12.485479 13.097374 13.923731 14.156803 12.912268 13.415187 11.673046 11.697309 13.172224 10.545215 10.364811 6.956552 7.901438 11.240350 4.569692 5.930610 2.462663 4.952309 0.000000 11.179085 8.621130 9.004658 8.793520 9.221702 11.809626 10.745564 9.254284 12.111777 13.140773 11.591048 7.270878 9.253936 7.010748 6.410658 8.925656 4.659310 5.808695 5.062298 3.411727 3.868215 2.147622 3.394978 1.084841 2.154232 10.897242 9.063330 11.363448 12.382541 13.026435 13.947987 13.153231 13.462528 10.811735 11.465640 12.536082 10.811276 9.633365 7.912958 6.912588 9.011852 5.935017 4.562096 4.952522 2.462831 4.295250 0.000000 12.226069 9.578195 10.482733 10.500060 10.974161 13.055598 11.838289 10.455783 13.568205 14.237917 12.881835 8.201896 10.769740 7.598745 7.604265 10.791393 5.387267 6.232158 6.228246 3.902990 3.402277 3.402073 2.156318 2.156173 1.084521 11.794651 10.287243 12.953596 13.796890 14.533929 15.128886 14.093163 14.517784 12.239231 12.586441 13.880117 11.703240 10.978907 8.337158 8.307001 11.041364 5.989466 5.982859 4.291548 4.291529 2.485896 2.485906 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5670047 0.0911866 0.0853727 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= 703 703 703 703 703 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 2118.1794057543 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 -0.0524238073 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.3565559890 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 -0.0531109338 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2885300231 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 -0.0530386581 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 2122.6758148616 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 -0.0530147154 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 2124.4056201128 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 -0.0532143809 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 2124.3278257670 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 -0.0532003431 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 2124.1588548108 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 -0.0531875748 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 2124.1137915279 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 -0.0531860125 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 2124.0514644310 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 -0.0531904561 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 2124.0971316468 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 -0.0531970165 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 2124.0812470912 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 -0.0531952613 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 2124.0351182874 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 -0.0531886439 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 2124.0427196179 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 -0.0531831714 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 2124.0376930534 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 -0.0531765178 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 2123.9898302057 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 -0.0531665374 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 2120.7557784155 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 -0.0531012844 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 2127.2698649960 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 -0.0530751714 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 2131.7978119051 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 -0.0533024245 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 2123.9909020749 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 -0.0531665761 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 2123.8319267355 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 -0.0530295839 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 2115.4470813277 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 -0.0512936206 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 2120.5352603223 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 -0.0527969665 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 2123.9703040254 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 -0.0531649331 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 2123.8464377920 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 -0.0527723881 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 2123.4286682121 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 -0.0530259850 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 2122.7514832542 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 -0.0532625716 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 2123.1418371010 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 -0.0533941290 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 2123.8514363424 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 -0.0537012868 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 2124.1573424375 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 -0.0534494199 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 2124.9978283708 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 -0.0537338912 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 2131.3178498157 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 -0.0540699958 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 2123.2913321748 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 -0.0538280123 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 2123.9421306724 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 -0.0535539533 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 2126.1630901679 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 -0.0537533457 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 2124.9497048511 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 -0.0536575090 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 2126.5595538071 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 -0.0537344128 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.8576371912 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 -0.0537415212 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.9430433979 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 -0.0537062058 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 2126.0921877059 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 -0.0537154877 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 2126.6763847673 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 -0.0537476701 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 2127.1061373063 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 -0.0537696550 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 2127.3083379923 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 -0.0537820538 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 2127.6100629844 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 -0.0538033415 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 2127.6277723547 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 -0.0537984173 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 2127.4757563485 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 -0.0537888366 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 2127.6785865903 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 -0.0537951580 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 2127.5861263679 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 -0.0537939449 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= 1.79D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.83D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39977214846 -1090.67011060351 -0.270338455048 -1090.99659191510 -0.326481311591 -1091.02305789208 -0.026465976980 -1091.03389416101 -0.010836268935 -1091.03440877536 -0.000514614345 -1091.03446329250 -0.000054517137 -1091.03446674824 -0.000003455744 -1091.03446696565 -0.000000217406 -1091.03446700349 -0.000000037841 -1091.03446700534 -0.000000001854 -1091.03446700548 -0.000000000143 -1091.03446700547 0.000000000012 -1091.03446700548 -0.000000000004 -1091.03446701 14 1.086959323876e+03 -6.814125386581e+03 2.498829162126e+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. -7.41796849e-01 -1.92536599e+00 5.08416781e-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 -0.003510240 0.001024886 -0.013210804 -0.004623383 -0.009332615 -0.006225159 -0.000919592 -0.009585774 -0.002167734 0.001037188 0.004044837 0.018149337 -0.000185388 0.011346803 -0.010815855 -0.002008253 -0.000044126 0.002119551 0.003793673 -0.004012906 0.011640699 -0.004794656 -0.001691863 0.008586470 -0.001117041 0.005781991 0.000109645 -0.004693657 -0.003118261 -0.000903792 0.002035451 -0.000996481 0.005321858 0.007602570 0.000975641 0.000887833 -0.000514410 -0.010212395 -0.012946613 -0.000748307 -0.003450916 -0.003252504 -0.002794085 0.003912880 0.003710374 0.000663450 0.016274316 0.004341718 0.002568750 0.000353969 0.000292546 0.002171252 -0.003496668 -0.003215928 0.000539558 0.003560299 0.003557076 -0.002775216 -0.000298265 -0.000279407 -0.000251354 -0.005310515 -0.000223466 -0.002051722 0.004960245 0.000037181 0.002876335 -0.003877239 0.000026648 0.001547230 0.004484835 0.000401965 0.005354058 0.000838988 0.000450531 0.000532992 0.001338058 -0.002066349 -0.000131822 -0.000249708 -0.001803127 0.001307538 -0.000213327 0.000031872 0.000440435 -0.000270986 -0.001913836 -0.001592080 -0.000603619 0.000848204 -0.000827631 0.000590481 0.001584707 0.001328223 -0.001301929 -0.000116408 0.000462329 0.000770124 -0.001783957 0.000943658 0.001151132 -0.000417859 0.000520531 -0.001618911 -0.000694300 -0.001865841 0.000358341 0.000463618 -0.000868575 -0.000897721 -0.001789387 -0.000440924 -0.001577365 0.001546354 -0.001597528 -0.000186586 -0.000300273 -0.000995840 -0.000604427 -0.000620138 -0.000040928 0.000499586 0.000377035 0.000957094 -0.000288276 -0.000380014 0.000787526 0.000725927 0.000467479 -0.000766387 -0.000680209 -0.000234026 -0.000838545 0.000471805 -0.000011423 0.001095448 -0.001306759 0.000043108 0.000734738 0.001534758 0.000184727 0.001653381 0.000227943 0.000191823 0.018149337 0.004034106 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.04051824370 -1091.04065091618 -0.000132672473 -1091.04064869926 0.000002216920 -1091.04065404118 -0.000005341922 -1091.04065405919 -0.000000018008 -1091.04065408154 -0.000000022354 -1091.04065408315 -0.000000001613 -1091.04065408348 -0.000000000330 -1091.04065408332 0.000000000163 -1091.04065408336 -0.000000000043 -1091.04065408332 0.000000000042 -1091.04065408 11 1.086283686128e+03 -6.793577038366e+03 2.488723898753e+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) PT294669.600S Thu Jul 8 12:08:10 2021 2.95175042e-01 -1.46421290e+00 7.39883955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0406541 1.048E-9 2.733E-6 3.0091939,-0.234497,-2.7746969,6.3068498,-6.1543086,8.3584011 C01 [X(C20H23N3O2)] 0.3247693 -1.4954269 0.6608324 0.000001369 -0.000002181 0.000004129 -0.000005532 -0.000000857 0.000002675 0.000000925 -0.000001026 -0.000008430 -0.000000252 0.000006516 -0.000002653 0.000002658 -0.000001530 -0.000004816 -0.000000422 0.000001169 0.000002174 -0.000001737 -0.000001258 -0.000001093 0.000004047 -0.000000015 -0.000001611 0.000001694 0.000001093 -0.000000006 0.000000292 0.000004393 0.000005107 0.000000745 0.000005126 0.000001998 0.000004731 -0.000000523 0.000001669 -0.000003315 -0.000003594 0.000004544 -0.000002745 -0.000001989 0.000002973 -0.000001104 -0.000000162 -0.000001694 0.000000189 -0.000003468 -0.000005244 -0.000002782 -0.000002094 -0.000000116 0.000000983 -0.000001918 0.000001164 0.000001216 -0.000000108 -0.000000588 0.000002673 -0.000001354 -0.000000699 -0.000001061 -0.000002542 0.000000970 -0.000000275 -0.000001751 -0.000004064 -0.000000265 -0.000002162 -0.000000117 0.000000964 -0.000002238 -0.000003830 -0.000001004 -0.000002417 -0.000002407 -0.000000016 0.000002105 0.000004699 -0.000001676 0.000002089 0.000000901 0.000000898 0.000002430 -0.000001602 -0.000000322 0.000000503 0.000000662 0.000000074 0.000003213 -0.000000325 -0.000000275 0.000003241 0.000003927 -0.000001058 0.000002545 0.000005774 -0.000000594 0.000000369 0.000004679 0.000000198 0.000005316 0.000000279 -0.000000060 0.000005832 0.000003327 0.000000440 0.000006094 0.000001584 -0.000001980 -0.000002027 0.000002804 0.000000018 -0.000003337 -0.000002075 -0.000000950 -0.000003905 0.000003303 0.000001656 0.000002512 -0.000001375 0.000001478 0.000001177 -0.000006859 -0.000000744 -0.000004289 0.000002622 0.000001087 0.000001832 -0.000002800 -0.000001060 -0.000002467 0.000002399 0.000000396 -0.000001329 -0.000004621 -0.000000553 -0.000002897 0.000001533 0.000000910 -0.000001585 -0.000005996 0.000000145 -0.000002534 -0.000002875 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-CIBELES16 PAULAPLA Optimization bitertanol_RR CONF38 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 CONF38 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/CONF38/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 1.4279 0.9653 1.4203 1.3809 1.3621 1.4607 1.3483 1.3196 1.324 1.3632 1.5513 1.5401 1.5424 1.5391 1.5418 1.0974 1.0893 1.0906 1.0919 1.0943 1.0938 1.095 1.0924 1.0929 1.0953 1.0938 1.3965 1.3942 1.0769 1.3878 1.084 1.3947 1.081 1.0794 1.4051 1.4 1.4843 1.084 1.0841 1.4042 1.4042 1.3934 1.0845 1.3933 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.3303 120.5731 120.9703 109.655 129.3727 102.6911 103.1662 112.8929 106.8174 109.9094 108.6103 109.7467 108.7396 108.9791 110.0579 109.5711 117.0329 107.1016 103.7892 109.7416 104.7434 111.3553 114.5297 106.4484 110.1142 112.5217 111.4663 109.1233 108.5321 107.199 107.8038 110.0554 111.1746 111.3622 107.88 108.053 108.1902 112.1502 111.4896 109.582 108.4068 107.3651 107.6624 115.056 124.8889 120.0531 109.9041 122.855 127.2408 119.9989 119.0584 120.941 119.2201 121.7573 119.0225 114.5823 121.8964 123.5206 117.625 121.1734 121.2014 121.2335 118.926 119.8241 121.8685 118.3903 119.7343 120.9338 120.8816 118.1845 120.8983 119.6614 119.4289 120.905 119.6219 119.4608 120.3025 119.6317 120.0636 120.2995 119.619 120.0788 119.41 120.3031 120.287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -164.5106 65.9034 -47.6187 67.1953 -169.4002 -50.4069 -174.09 6.4259 -179.2062 0.3261 -127.3466 115.2031 -6.726 53.2232 -64.2271 173.8438 -0.1796 179.7936 179.3017 -0.7252 -0.3756 179.9202 -0.0473 179.981 0.276 179.9749 -52.3483 73.2893 -170.8011 66.961 -167.4014 -51.4918 -175.2365 -49.5989 66.3107 -67.9745 54.2189 173.1716 173.7584 -64.0482 54.9045 55.0043 177.1977 -63.8496 179.3973 59.9302 -60.7991 -58.5573 -178.0243 61.2463 60.8292 -58.6378 -179.3672 70.7598 -51.0202 -170.1076 -53.9626 -175.7425 65.17 -172.6369 65.5831 -53.5043 -58.6991 61.5673 -178.526 176.202 -63.5315 56.3751 58.4815 178.7479 -61.3454 -179.1545 1.315 0.3567 -179.1738 179.1781 -0.7805 -0.2821 179.7594 -0.2836 -178.8078 179.2379 0.7137 0.136 -178.9049 -179.9043 1.0548 0.1337 178.6448 -179.6716 -1.1606 -0.0602 178.9681 179.7451 -1.2266 -38.3364 141.644 141.8652 -38.1544 179.9871 -1.2508 0.0062 178.7682 179.9028 -1.379 -0.1163 178.6019 0.0831 179.551 -178.6818 0.786 0.138 179.5463 -178.5823 0.826 -0.0627 179.9652 -179.5282 0.4997 -0.0467 179.9253 -179.4523 0.5198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00190 0.00209 0.00355 0.00387 0.00424 0.00722 0.00766 0.00877 0.00938 0.01142 0.01521 0.01604 0.01732 0.01738 0.01782 0.01814 0.02134 0.02181 0.02308 0.02352 0.02352 0.02445 0.02483 0.02577 0.02616 0.02752 0.02834 0.02862 0.02903 0.03264 0.03667 0.04251 0.04428 0.04539 0.04557 0.04562 0.04660 0.04694 0.04737 0.05062 0.05239 0.05647 0.05791 0.06757 0.07003 0.07289 0.07436 0.08190 0.10713 0.10816 0.11148 0.11529 0.11621 0.11835 0.11852 0.11905 0.11993 0.12073 0.12182 0.12412 0.12680 0.12888 0.13360 0.13995 0.14317 0.14560 0.14587 0.15440 0.15857 0.16403 0.17540 0.17547 0.18086 0.18429 0.18551 0.19338 0.19376 0.19452 0.19509 0.19612 0.20901 0.21369 0.22418 0.23396 0.23792 0.24518 0.25331 0.27046 0.27528 0.27841 0.28717 0.29492 0.30081 0.31275 0.31567 0.31758 0.32892 0.32925 0.33144 0.33166 0.33311 0.33355 0.33799 0.34015 0.34144 0.34211 0.34462 0.35157 0.35338 0.35494 0.35568 0.35639 0.35730 0.35869 0.35905 0.36015 0.36061 0.36247 0.36929 0.37546 0.38017 0.40314 0.40416 0.40789 0.41212 0.42998 0.43820 0.44697 0.45536 0.45710 0.45942 0.46429 0.49841 0.50287 0.50356 0.52063 0.56188 0.64208 Angle between quadratic step and forces= 75.61 degrees. 1 2 0.00040500 0.00000007 0.00000003 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 2.69839 1.82408 2.68398 2.60949 2.57403 2.76041 2.54800 2.49375 2.50203 2.57617 2.93151 2.91037 2.91475 2.90853 2.91367 2.07372 2.05850 2.06102 2.06343 2.06791 2.06705 2.06931 2.06437 2.06531 2.06978 2.06690 2.63900 2.63458 2.03511 2.62258 2.04853 2.63569 2.04280 2.03977 2.65527 2.64566 2.80488 2.04851 2.04863 2.65360 2.65362 2.63316 2.04935 2.63298 2.04915 2.63653 2.05007 2.63658 2.05005 2.04945 1.89072 2.10440 2.11133 1.91384 2.25798 1.79230 1.80059 1.97035 1.86432 1.91828 1.89561 1.91544 1.89786 1.90204 1.92087 1.91238 2.04261 1.86927 1.81146 1.91535 1.82812 1.94352 1.99892 1.85787 1.92185 1.96387 1.94545 1.90456 1.89424 1.87098 1.88153 1.92083 1.94036 1.94364 1.88286 1.88588 1.88827 1.95739 1.94586 1.91257 1.89205 1.87387 1.87906 2.00811 2.17972 2.09532 1.91819 2.14422 2.22077 2.09438 2.07796 2.11082 2.08078 2.12507 2.07734 1.99984 2.12749 2.15584 2.05294 2.11487 2.11536 2.11592 2.07565 2.09133 2.12701 2.06630 2.08976 2.11069 2.10978 2.06271 2.11007 2.08848 2.08443 2.11019 2.08780 2.08498 2.09968 2.08797 2.09551 2.09962 2.08775 2.09577 2.08410 2.09968 2.09940 -2.87125 1.15023 -0.83110 1.17278 -2.95659 -0.87977 -3.03844 0.11215 -3.12774 0.00569 -2.22262 2.01067 -0.11739 0.92892 -1.12097 3.03415 -0.00313 3.13799 3.12940 -0.01266 -0.00655 3.14020 -0.00082 3.14126 0.00482 3.14115 -0.91365 1.27914 -2.98104 1.16869 -2.92171 -0.89870 -3.05845 -0.86566 1.15734 -1.18638 0.94630 3.02241 3.03266 -1.11785 0.95826 0.96001 3.09268 -1.11439 3.13107 1.04598 -1.06114 -1.02202 -3.10711 1.06895 1.06167 -1.02342 -3.13055 1.23499 -0.89047 -2.96894 -0.94182 -3.06729 1.13743 -3.01308 1.14464 -0.93383 -1.02449 1.07455 -3.11587 3.07530 -1.10883 0.98393 1.02069 3.11974 -1.07068 -3.12684 0.02295 0.00623 -3.12717 3.12725 -0.01362 -0.00492 3.13739 -0.00495 -3.12078 3.12829 0.01246 0.00237 -3.12248 -3.13992 0.01841 0.00233 3.11794 -3.13586 -0.02026 -0.00105 3.12358 3.13714 -0.02141 -0.66910 2.47215 2.47602 -0.66592 3.14137 -0.02183 0.00011 3.12009 3.13990 -0.02407 -0.00203 3.11719 0.00145 3.13376 -3.11859 0.01372 0.00241 3.13367 -3.11685 0.01442 -0.00109 3.14099 -3.13336 0.00872 -0.00082 3.14029 -3.13203 0.00907 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 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0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 -0.00006 -0.00003 -0.00006 -0.00006 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00005 -0.00006 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00028 0.00029 0.00028 -0.00047 -0.00049 0.00002 -0.00001 0.00004 0.00002 0.00005 0.00008 0.00006 0.00008 0.00002 -0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 -0.00006 -0.00003 -0.00006 -0.00006 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00005 -0.00006 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 2.69838 1.82407 2.68396 2.60950 2.57404 2.76041 2.54798 2.49374 2.50203 2.57616 2.93152 2.91037 2.91474 2.90853 2.91367 2.07372 2.05850 2.06102 2.06343 2.06791 2.06705 2.06931 2.06437 2.06531 2.06977 2.06690 2.63899 2.63458 2.03511 2.62258 2.04853 2.63570 2.04280 2.03977 2.65527 2.64565 2.80488 2.04850 2.04863 2.65360 2.65362 2.63316 2.04934 2.63298 2.04915 2.63653 2.05007 2.63658 2.05005 2.04945 1.89073 2.10439 2.11133 1.91384 2.25799 1.79229 1.80059 1.97035 1.86432 1.91829 1.89561 1.91543 1.89786 1.90205 1.92088 1.91238 2.04259 1.86928 1.81146 1.91536 1.82814 1.94351 1.99891 1.85787 1.92184 1.96387 1.94546 1.90456 1.89424 1.87097 1.88153 1.92083 1.94037 1.94364 1.88286 1.88588 1.88827 1.95739 1.94587 1.91256 1.89206 1.87387 1.87906 2.00810 2.17973 2.09532 1.91820 2.14423 2.22076 2.09438 2.07796 2.11082 2.08078 2.12508 2.07732 1.99984 2.12749 2.15584 2.05295 2.11487 2.11536 2.11592 2.07566 2.09132 2.12700 2.06631 2.08975 2.11069 2.10978 2.06272 2.11007 2.08848 2.08443 2.11019 2.08779 2.08499 2.09967 2.08797 2.09550 2.09962 2.08775 2.09577 2.08410 2.09968 2.09940 -2.87127 1.15023 -0.83111 1.17306 -2.95630 -0.87949 -3.03891 0.11166 -3.12772 0.00568 -2.22257 2.01069 -0.11735 0.92900 -1.12092 3.03423 -0.00311 3.13799 3.12939 -0.01270 -0.00655 3.14021 -0.00084 3.14127 0.00483 3.14116 -0.91370 1.27909 -2.98110 1.16865 -2.92174 -0.89875 -3.05849 -0.86570 1.15729 -1.18639 0.94629 3.02241 3.03263 -1.11787 0.95825 0.95999 3.09267 -1.11440 3.13107 1.04598 -1.06114 -1.02201 -3.10711 1.06896 1.06166 -1.02343 -3.13055 1.23504 -0.89043 -2.96890 -0.94177 -3.06725 1.13748 -3.01303 1.14468 -0.93378 -1.02455 1.07452 -3.11592 3.07525 -1.10887 0.98387 1.02065 3.11971 -1.07073 -3.12684 0.02294 0.00624 -3.12717 3.12724 -0.01364 -0.00495 3.13735 -0.00494 -3.12080 3.12831 0.01245 0.00239 -3.12248 -3.13990 0.01843 0.00231 3.11794 -3.13589 -0.02026 -0.00104 3.12360 3.13716 -0.02138 -0.66915 2.47211 2.47596 -0.66597 3.14138 -0.02182 0.00012 3.12010 3.13988 -0.02407 -0.00204 3.11719 0.00145 3.13375 -3.11859 0.01371 0.00241 3.13367 -3.11686 0.01441 -0.00110 3.14098 -3.13336 0.00872 -0.00081 3.14029 -3.13203 0.00908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001723 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.806018e-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 1.4279 0.9653 1.4203 1.3809 1.3621 1.4607 1.3483 1.3196 1.324 1.3632 1.5513 1.5401 1.5424 1.5391 1.5418 1.0974 1.0893 1.0906 1.0919 1.0943 1.0938 1.095 1.0924 1.0929 1.0953 1.0938 1.3965 1.3942 1.0769 1.3878 1.084 1.3947 1.081 1.0794 1.4051 1.4 1.4843 1.084 1.0841 1.4042 1.4042 1.3934 1.0845 1.3933 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.3303 120.5731 120.9703 109.655 129.3727 102.6911 103.1662 112.8929 106.8174 109.9094 108.6103 109.7467 108.7396 108.9791 110.0579 109.5711 117.0329 107.1016 103.7892 109.7416 104.7434 111.3553 114.5297 106.4484 110.1142 112.5217 111.4663 109.1233 108.5321 107.199 107.8038 110.0554 111.1746 111.3622 107.88 108.053 108.1902 112.1502 111.4896 109.582 108.4068 107.3651 107.6624 115.056 124.8889 120.0531 109.9041 122.855 127.2408 119.9989 119.0584 120.941 119.2201 121.7573 119.0225 114.5823 121.8964 123.5206 117.625 121.1734 121.2014 121.2335 118.926 119.8241 121.8685 118.3903 119.7343 120.9338 120.8816 118.1845 120.8983 119.6614 119.4289 120.905 119.6219 119.4608 120.3025 119.6317 120.0636 120.2995 119.619 120.0788 119.41 120.3031 120.287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -164.5106 65.9034 -47.6187 67.1953 -169.4002 -50.4069 -174.09 6.4259 -179.2062 0.3261 -127.3466 115.2031 -6.726 53.2232 -64.2271 173.8438 -0.1796 179.7936 179.3017 -0.7252 -0.3756 179.9202 -0.0473 179.981 0.276 179.9749 -52.3483 73.2893 -170.8011 66.961 -167.4014 -51.4918 -175.2365 -49.5989 66.3107 -67.9745 54.2189 173.1716 173.7584 -64.0482 54.9045 55.0043 177.1977 -63.8496 179.3973 59.9302 -60.7991 -58.5573 -178.0243 61.2463 60.8292 -58.6378 -179.3672 70.7598 -51.0202 -170.1076 -53.9626 -175.7425 65.17 -172.6369 65.5831 -53.5043 -58.6991 61.5673 -178.526 176.202 -63.5315 56.3751 58.4815 178.7479 -61.3454 -179.1545 1.315 0.3567 -179.1738 179.1781 -0.7805 -0.2821 179.7594 -0.2836 -178.8078 179.2379 0.7137 0.136 -178.9049 -179.9043 1.0548 0.1337 178.6448 -179.6716 -1.1606 -0.0602 178.9681 179.7451 -1.2266 -38.3364 141.644 141.8652 -38.1544 179.9871 -1.2508 0.0062 178.7682 179.9028 -1.379 -0.1163 178.6019 0.0831 179.551 -178.6818 0.786 0.138 179.5463 -178.5823 0.826 -0.0627 179.9652 -179.5282 0.4997 -0.0467 179.9253 -179.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.5861263679 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 -0.0537939449 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.738258 0.000000 2.971025 2.356402 0.000000 4.206312 3.467364 1.362116 0.000000 4.294124 4.192077 2.187829 2.257575 0.000000 2.426167 3.793041 3.190640 3.778737 4.768392 0.000000 1.427925 2.347164 2.526103 3.546397 4.385765 1.551288 0.000000 2.434433 1.420304 1.460747 2.457016 3.614688 2.637802 1.541850 0.000000 2.886675 4.526526 3.151926 3.534404 4.023142 1.540102 2.576278 3.302700 0.000000 2.916146 4.800459 4.626116 5.314205 6.111651 1.542418 2.483968 3.912149 2.503426 0.000000 3.776608 4.284434 3.629467 3.763402 5.362177 1.539126 2.530127 3.018495 2.518446 2.504661 0.000000 4.085025 1.380883 2.980032 3.767927 4.536749 5.018367 3.667071 2.432951 5.677740 6.114455 5.263814 0.000000 3.076197 3.003625 1.348342 2.215601 1.324015 3.920704 3.243719 2.539817 3.498278 5.199849 4.689701 3.581097 0.000000 4.792885 2.343162 4.191837 5.064509 5.465822 6.133565 4.662326 3.665365 6.814294 7.064174 6.513918 1.396497 4.501367 0.000000 5.043010 2.460256 3.132233 3.394495 4.550223 5.467960 4.376468 2.904852 6.025363 6.740635 5.379849 1.394158 3.920411 2.417424 0.000000 4.781625 4.333957 2.094420 1.319635 1.363249 4.628916 4.453429 3.496943 3.981933 6.110174 4.825073 4.563269 2.105640 5.704283 4.219947 0.000000 6.862663 4.191792 5.329933 5.660199 6.303763 7.738327 6.462590 5.123562 8.319626 8.885848 7.745560 2.814641 5.753187 2.433646 2.442807 6.207523 0.000000 6.158829 3.629416 5.210923 5.864326 6.267723 7.394104 5.970946 4.838407 8.038417 8.387223 7.634109 2.411271 5.497703 1.387810 2.788590 6.420455 1.405110 0.000000 6.356533 3.705336 4.410592 4.512853 5.493337 6.859487 5.754743 4.296445 7.389673 8.122546 6.703139 2.405719 5.036812 2.774416 1.394749 5.156905 1.400022 2.399728 0.000000 8.337254 5.675653 6.713144 6.913609 7.495319 9.195314 7.942163 6.583847 9.750761 10.356848 9.132079 4.298913 7.081282 3.795334 3.803090 7.362953 1.484278 2.517245 2.513199 0.000000 9.138798 6.492570 7.837050 8.152171 8.730021 10.111456 8.785260 7.539098 10.787717 11.156603 10.070750 5.165255 8.207290 4.394144 4.893498 8.661991 2.513513 3.038017 3.707689 1.404225 0.000000 9.130730 6.525967 7.140403 7.108902 7.629250 9.845280 8.704843 7.249566 10.246788 11.120047 9.705599 5.160255 7.454970 4.881583 4.395732 7.396913 2.512873 3.710623 3.033711 1.404235 2.409647 0.000000 10.515605 7.868829 9.114449 9.341687 9.882359 11.463912 10.159133 8.882883 12.110667 12.532463 11.375707 6.527728 9.453878 5.769898 6.159583 9.785793 3.795431 4.398323 4.884107 2.433719 1.393409 2.783320 0.000000 10.508705 7.896353 8.522903 8.446537 8.925349 11.229547 10.089492 8.638320 11.631330 12.499621 11.053170 6.523709 8.809066 6.149411 5.771743 8.686149 3.794969 4.887418 4.394048 2.433724 2.783418 1.393312 2.409353 0.000000 11.144498 8.493756 9.424416 9.478468 9.976112 11.980170 10.755175 9.377313 12.502174 13.158179 11.829949 7.117376 9.728087 6.530107 6.536013 9.803242 4.302746 5.172171 5.168237 2.818468 2.418673 2.418576 1.395193 1.395220 0.000000 2.071947 2.485663 3.397215 4.369645 5.386768 2.147533 1.097365 2.094772 3.488150 2.595218 2.779489 3.738796 4.203224 4.599443 4.531791 5.395606 6.461131 5.898796 5.849280 7.923355 8.629213 8.810504 10.011494 10.167841 10.716616 0.000000 3.373163 2.081022 2.054625 2.476587 4.207547 2.874482 2.172341 1.089310 3.693835 4.179247 2.660721 2.693027 3.351318 4.029776 2.735221 3.736469 5.091764 5.038516 4.086636 6.492271 7.459191 7.107199 8.768592 8.470719 9.223696 2.424937 0.000000 3.343758 4.406039 2.554040 2.627043 3.202017 2.201858 2.921951 3.109875 1.090643 3.475999 2.753052 5.370517 2.929035 6.584295 5.513777 2.970591 7.835986 7.704138 6.821419 9.215550 10.339479 9.586028 11.619060 10.953906 11.904316 3.919498 3.421096 0.000000 2.534731 4.640395 3.399300 4.029442 3.933698 2.189754 2.800787 3.641598 1.091918 2.789902 3.481644 5.846967 3.349436 6.836949 6.373908 4.253430 8.523179 8.103371 7.722722 9.964144 10.971445 10.496124 12.304334 11.882549 12.727626 3.753116 4.286145 1.771668 0.000000 3.854925 5.565472 4.153469 4.319849 4.860820 2.161856 3.507953 4.298282 1.094291 2.680284 2.774334 6.706821 4.505978 7.872340 6.978669 4.705124 9.322286 9.087764 8.334956 10.741077 11.791156 11.200810 13.106080 12.577432 13.473719 4.283899 4.538336 1.758630 1.766479 0.000000 3.901470 5.784610 5.332271 5.824889 6.660423 2.175471 3.451353 4.768268 2.724856 1.093835 2.745537 7.065431 5.902947 8.081583 7.576999 6.561554 9.806890 9.383926 8.960484 11.267096 12.107848 11.970311 13.472474 13.348635 14.053525 3.617075 4.918849 3.711939 3.124840 2.440104 0.000000 3.324105 4.821281 5.103565 5.829682 6.823789 2.190507 2.724876 4.112915 3.471913 1.095032 2.744924 6.087804 5.812537 6.959667 6.753807 6.768962 8.793409 8.260215 8.092751 10.244506 10.939256 11.098187 12.313550 12.454517 13.020477 2.368418 4.247729 4.344413 3.803284 3.692811 1.769483 0.000000 2.590791 4.949444 4.865419 5.726357 6.136654 2.190883 2.733885 4.247647 2.765969 1.092416 3.471782 6.320789 5.176906 7.130861 7.109959 6.371252 9.132586 8.498783 8.485316 10.616088 11.385231 11.416600 12.772894 12.800728 13.433544 2.929087 4.749739 3.801077 2.606455 3.033292 1.769309 1.771815 0.000000 4.142595 4.164647 3.127578 2.926369 4.779379 2.198141 2.885612 2.811142 2.740045 3.475249 1.092916 4.938473 4.286383 6.281855 4.805354 4.030310 7.230745 7.289950 6.076421 8.565181 9.596681 9.011047 10.858238 10.343686 11.202805 3.309459 2.268785 2.522060 3.750309 3.089122 3.722089 3.788099 4.342801 0.000000 4.074168 4.206003 4.122204 4.354436 6.079360 2.191722 2.718466 3.169135 3.484433 2.806245 1.095278 5.113337 5.279771 6.290335 5.260550 5.542185 7.508227 7.375538 6.529222 8.871235 9.701379 9.542841 11.004331 10.864094 11.541655 2.527734 2.633023 3.758456 4.342279 3.793136 3.175858 2.599368 3.803634 1.774841 0.000000 4.579914 5.366781 4.547301 4.528719 6.059909 2.166480 3.474908 4.082849 2.791821 2.677850 1.093758 6.352788 5.518864 7.607367 6.418198 5.472491 8.801963 8.723315 7.719702 10.169616 11.121132 10.698844 12.411905 12.034362 12.837632 3.708962 3.725888 3.125738 3.799618 2.600345 2.461099 2.988736 3.702455 1.761908 1.767169 0.000000 0.965259 2.408730 3.315852 4.644129 4.655027 3.252986 1.958990 2.638668 3.833704 3.656238 4.471653 3.687630 3.357089 4.152758 4.835329 5.227162 6.384821 5.532777 6.060242 7.840639 8.542694 8.728482 9.921657 10.082246 10.626982 2.244459 3.609792 4.205210 3.470354 4.815374 4.700538 3.847909 3.292142 4.801744 4.593358 5.351424 0.000000 2.652219 2.969094 2.133859 3.240447 2.153737 4.146760 3.264066 2.868068 3.820020 5.198271 5.168270 3.676237 1.076932 4.330897 4.348868 3.162299 5.925053 5.420070 5.434747 7.269837 8.282489 7.773554 9.553681 9.116529 9.933407 4.150397 3.864135 3.524017 3.400696 4.859979 5.994348 5.779202 4.969056 4.959816 5.683349 6.015405 2.750060 0.000000 4.493500 2.526227 4.568214 5.632882 5.808444 6.159113 4.619120 3.942005 6.869531 6.900333 6.742814 2.143805 4.719941 1.084037 3.392872 6.232700 3.419203 2.155965 3.858331 4.671655 5.078583 5.813048 6.428572 7.023561 7.293934 4.486597 4.487528 6.786819 6.756127 7.934842 7.963666 6.767538 6.824124 6.668274 6.513090 7.821860 3.700831 4.308532 0.000000 5.006709 2.761265 2.720656 2.629976 4.218937 4.975474 4.146034 2.641131 5.458428 6.350310 4.687714 2.167642 3.734586 3.408344 1.081002 3.603135 3.409098 3.869286 2.139357 4.652118 5.802651 5.043431 7.006760 6.391728 7.265585 4.410283 2.201057 4.856225 5.951646 6.329118 7.078140 6.433708 6.836409 3.973184 4.659415 5.665129 5.005007 4.385799 4.299197 0.000000 5.819831 5.346213 3.135896 2.100431 2.156100 5.448651 5.438144 4.483037 4.691354 6.929608 5.471954 5.458310 3.147037 6.594528 4.919209 1.079398 6.805190 7.181829 5.693926 7.832789 9.184649 7.684050 10.221988 8.898246 10.100925 6.367983 4.572587 3.616472 5.029222 5.246759 7.267652 7.616988 7.245217 4.581086 6.227341 5.991319 6.298409 4.175298 7.195602 4.218507 0.000000 6.839219 4.477430 6.159920 6.881427 7.103864 8.267024 6.791310 5.772827 8.921556 9.167754 8.590609 3.386928 6.322908 2.134580 3.872330 7.371682 2.159747 1.084022 3.388405 2.732572 2.799754 3.988114 4.060913 4.956038 4.992343 6.666090 6.041299 8.636814 8.906024 9.985984 10.197038 9.004994 9.199078 8.303861 8.303771 9.683531 6.117175 6.115042 2.469593 4.953083 8.138880 0.000000 7.159049 4.587026 4.926695 4.730337 5.868887 7.394489 6.446896 4.946703 7.858940 8.726278 7.057922 3.379739 5.611906 3.858300 2.135050 5.327800 2.154262 3.388740 1.084087 2.726562 3.983740 2.792262 4.950721 4.053477 4.985737 6.579837 4.571778 7.194895 8.286702 8.736106 9.486407 8.719544 9.174982 6.313934 6.907928 8.007844 6.957082 6.155660 4.942165 2.434736 5.675921 4.295352 0.000000 8.801100 6.214798 7.837741 8.301464 8.906891 9.864794 8.482682 7.365557 10.650407 10.792186 9.881251 4.980322 8.234918 4.051583 4.957023 8.903762 2.724152 2.794216 3.978351 2.157577 1.084467 3.396149 2.145367 3.867691 3.396486 8.217399 7.324983 10.306570 10.804228 11.661658 11.776053 10.497460 10.986812 9.517883 9.437371 10.942783 8.138130 8.210805 4.578925 5.927992 9.528071 2.370301 4.457650 0.000000 8.781248 6.275723 6.541967 6.368147 6.859985 9.377041 8.335385 6.830218 9.651787 10.729161 9.218022 4.970335 6.830895 4.940498 4.047588 6.557098 2.722389 3.979286 2.789708 2.157077 3.395766 1.084362 3.867467 2.145535 3.396519 8.558250 6.681137 8.914486 9.922802 10.575660 11.528487 10.797726 11.045173 8.447896 9.158857 10.176847 8.475693 7.255502 5.925554 4.534527 6.753324 4.459282 2.362696 4.298181 0.000000 11.192145 8.576484 9.984611 10.280977 10.825298 12.203057 10.861362 9.657461 12.921913 13.195028 12.131238 7.277507 10.328688 6.412015 7.023077 10.765540 4.660140 5.066676 5.806012 3.411832 2.147851 3.868132 1.084849 3.394893 2.154053 10.634627 9.552459 12.485479 13.097374 13.923731 14.156803 12.912268 13.415187 11.673046 11.697309 13.172224 10.545215 10.364811 6.956552 7.901438 11.240350 4.569692 5.930610 2.462663 4.952309 0.000000 11.179085 8.621130 9.004658 8.793520 9.221702 11.809626 10.745564 9.254284 12.111777 13.140773 11.591048 7.270878 9.253936 7.010748 6.410658 8.925656 4.659310 5.808695 5.062298 3.411727 3.868215 2.147622 3.394978 1.084841 2.154232 10.897242 9.063330 11.363448 12.382541 13.026435 13.947987 13.153231 13.462528 10.811735 11.465640 12.536082 10.811276 9.633365 7.912958 6.912588 9.011852 5.935017 4.562096 4.952522 2.462831 4.295250 0.000000 12.226069 9.578195 10.482733 10.500060 10.974161 13.055598 11.838289 10.455783 13.568205 14.237917 12.881835 8.201896 10.769740 7.598745 7.604265 10.791393 5.387267 6.232158 6.228246 3.902990 3.402277 3.402073 2.156318 2.156173 1.084521 11.794651 10.287243 12.953596 13.796890 14.533929 15.128886 14.093163 14.517784 12.239231 12.586441 13.880117 11.703240 10.978907 8.337158 8.307001 11.041364 5.989466 5.982859 4.291548 4.291529 2.485896 2.485906 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5670047 0.0911866 0.0853727 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= 1.79D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.83D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04065408337 -1091.04065408 1 1.086283686295e+03 -6.793577038371e+03 2.488723898591e+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. 14956 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= 3.52D+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= 4.43D+01 1.31D+00. 144 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 3.49D-01 7.55D-02. 144 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 1.60D-03 3.46D-03. 144 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 3.54D-06 1.46D-04. 124 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 5.75D-09 7.21D-06. 44 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 8.23D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 9.81D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 891 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.351 8.662 351.494 6.346 32.600 288.023 457.427 8.109 400.833 7.891 43.342 336.564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81843.900S Thu Jul 8 13:33:31 2021 2.95175034e-01 -1.46421284e+00 7.39883882e-01 4.51350582e+02 8.66231341e+00 3.51494490e+02 6.34576404e+00 3.26003426e+01 2.88023285e+02 -0.0013 0.0003 0.0011 4.6304 6.9510 7.7105 16.0457 30.8443 49.9832 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 15.8213 30.8110 49.9455 60.4003 65.5736 75.9072 77.6664 96.2596 115.5122 125.4354 168.4618 185.3304 218.7877 231.1961 243.0415 260.0685 283.0344 291.0662 307.7266 321.7741 331.0018 340.2009 344.0300 377.0213 382.2897 406.2896 415.4676 420.3508 427.6567 469.8283 517.9877 537.1719 553.1555 571.0987 604.3822 630.6022 642.6934 652.2829 688.8595 710.2820 710.9495 720.2021 734.2830 776.1675 777.6193 818.4640 828.1217 850.3227 857.7233 861.0242 881.6345 905.5801 905.7145 934.8698 944.2484 948.0743 954.1875 963.6302 972.6016 981.7890 988.7988 993.4745 1007.7784 1009.7888 1018.4640 1032.0891 1035.5582 1040.7693 1050.2237 1060.2844 1067.7428 1101.8516 1104.9757 1143.8759 1151.6304 1181.4967 1191.3059 1197.8872 1207.3674 1213.2039 1221.1972 1232.8349 1238.7422 1259.4541 1296.5213 1298.3964 1303.0028 1305.3813 1325.5466 1345.2989 1346.8309 1358.9511 1384.2518 1395.5852 1400.0135 1400.5292 1405.0971 1426.6125 1433.8003 1441.0106 1471.5604 1475.5216 1478.4545 1482.5103 1486.6548 1500.4542 1507.7271 1517.2566 1518.8591 1530.1706 1546.0667 1603.6135 1620.1900 1636.7782 1644.5305 3012.8976 3016.9628 3021.6815 3036.2672 3078.7480 3082.6125 3092.4376 3094.4482 3099.8788 3118.2715 3123.1111 3160.2576 3166.2061 3174.2507 3176.7385 3178.8056 3182.3097 3189.0739 3191.5818 3214.7964 3249.5601 3282.8517 3803.6170 5.0616 4.2058 4.4976 4.7655 4.0224 4.0795 3.9069 4.5342 4.6473 5.1749 5.6963 5.4183 4.3237 1.4534 2.2589 1.6776 2.0611 3.1760 2.5473 1.7661 2.2589 4.3339 1.1934 3.0930 3.4979 2.3474 2.9139 4.3421 3.1684 2.9231 3.2768 3.2606 2.8611 3.9552 5.9358 6.4315 4.3900 6.2370 3.3196 2.1378 3.0629 5.5008 3.4401 4.0312 2.0578 2.5730 1.6133 1.7008 1.3519 3.6781 1.5117 1.8367 1.9353 1.4246 1.7344 1.7055 5.8625 1.3909 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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/CONF38/ #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 CONF38 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 2127.5861263679 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 -0.0537939449 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.738258 0.000000 2.971025 2.356402 0.000000 4.206312 3.467364 1.362116 0.000000 4.294124 4.192077 2.187829 2.257575 0.000000 2.426167 3.793041 3.190640 3.778737 4.768392 0.000000 1.427925 2.347164 2.526103 3.546397 4.385765 1.551288 0.000000 2.434433 1.420304 1.460747 2.457016 3.614688 2.637802 1.541850 0.000000 2.886675 4.526526 3.151926 3.534404 4.023142 1.540102 2.576278 3.302700 0.000000 2.916146 4.800459 4.626116 5.314205 6.111651 1.542418 2.483968 3.912149 2.503426 0.000000 3.776608 4.284434 3.629467 3.763402 5.362177 1.539126 2.530127 3.018495 2.518446 2.504661 0.000000 4.085025 1.380883 2.980032 3.767927 4.536749 5.018367 3.667071 2.432951 5.677740 6.114455 5.263814 0.000000 3.076197 3.003625 1.348342 2.215601 1.324015 3.920704 3.243719 2.539817 3.498278 5.199849 4.689701 3.581097 0.000000 4.792885 2.343162 4.191837 5.064509 5.465822 6.133565 4.662326 3.665365 6.814294 7.064174 6.513918 1.396497 4.501367 0.000000 5.043010 2.460256 3.132233 3.394495 4.550223 5.467960 4.376468 2.904852 6.025363 6.740635 5.379849 1.394158 3.920411 2.417424 0.000000 4.781625 4.333957 2.094420 1.319635 1.363249 4.628916 4.453429 3.496943 3.981933 6.110174 4.825073 4.563269 2.105640 5.704283 4.219947 0.000000 6.862663 4.191792 5.329933 5.660199 6.303763 7.738327 6.462590 5.123562 8.319626 8.885848 7.745560 2.814641 5.753187 2.433646 2.442807 6.207523 0.000000 6.158829 3.629416 5.210923 5.864326 6.267723 7.394104 5.970946 4.838407 8.038417 8.387223 7.634109 2.411271 5.497703 1.387810 2.788590 6.420455 1.405110 0.000000 6.356533 3.705336 4.410592 4.512853 5.493337 6.859487 5.754743 4.296445 7.389673 8.122546 6.703139 2.405719 5.036812 2.774416 1.394749 5.156905 1.400022 2.399728 0.000000 8.337254 5.675653 6.713144 6.913609 7.495319 9.195314 7.942163 6.583847 9.750761 10.356848 9.132079 4.298913 7.081282 3.795334 3.803090 7.362953 1.484278 2.517245 2.513199 0.000000 9.138798 6.492570 7.837050 8.152171 8.730021 10.111456 8.785260 7.539098 10.787717 11.156603 10.070750 5.165255 8.207290 4.394144 4.893498 8.661991 2.513513 3.038017 3.707689 1.404225 0.000000 9.130730 6.525967 7.140403 7.108902 7.629250 9.845280 8.704843 7.249566 10.246788 11.120047 9.705599 5.160255 7.454970 4.881583 4.395732 7.396913 2.512873 3.710623 3.033711 1.404235 2.409647 0.000000 10.515605 7.868829 9.114449 9.341687 9.882359 11.463912 10.159133 8.882883 12.110667 12.532463 11.375707 6.527728 9.453878 5.769898 6.159583 9.785793 3.795431 4.398323 4.884107 2.433719 1.393409 2.783320 0.000000 10.508705 7.896353 8.522903 8.446537 8.925349 11.229547 10.089492 8.638320 11.631330 12.499621 11.053170 6.523709 8.809066 6.149411 5.771743 8.686149 3.794969 4.887418 4.394048 2.433724 2.783418 1.393312 2.409353 0.000000 11.144498 8.493756 9.424416 9.478468 9.976112 11.980170 10.755175 9.377313 12.502174 13.158179 11.829949 7.117376 9.728087 6.530107 6.536013 9.803242 4.302746 5.172171 5.168237 2.818468 2.418673 2.418576 1.395193 1.395220 0.000000 2.071947 2.485663 3.397215 4.369645 5.386768 2.147533 1.097365 2.094772 3.488150 2.595218 2.779489 3.738796 4.203224 4.599443 4.531791 5.395606 6.461131 5.898796 5.849280 7.923355 8.629213 8.810504 10.011494 10.167841 10.716616 0.000000 3.373163 2.081022 2.054625 2.476587 4.207547 2.874482 2.172341 1.089310 3.693835 4.179247 2.660721 2.693027 3.351318 4.029776 2.735221 3.736469 5.091764 5.038516 4.086636 6.492271 7.459191 7.107199 8.768592 8.470719 9.223696 2.424937 0.000000 3.343758 4.406039 2.554040 2.627043 3.202017 2.201858 2.921951 3.109875 1.090643 3.475999 2.753052 5.370517 2.929035 6.584295 5.513777 2.970591 7.835986 7.704138 6.821419 9.215550 10.339479 9.586028 11.619060 10.953906 11.904316 3.919498 3.421096 0.000000 2.534731 4.640395 3.399300 4.029442 3.933698 2.189754 2.800787 3.641598 1.091918 2.789902 3.481644 5.846967 3.349436 6.836949 6.373908 4.253430 8.523179 8.103371 7.722722 9.964144 10.971445 10.496124 12.304334 11.882549 12.727626 3.753116 4.286145 1.771668 0.000000 3.854925 5.565472 4.153469 4.319849 4.860820 2.161856 3.507953 4.298282 1.094291 2.680284 2.774334 6.706821 4.505978 7.872340 6.978669 4.705124 9.322286 9.087764 8.334956 10.741077 11.791156 11.200810 13.106080 12.577432 13.473719 4.283899 4.538336 1.758630 1.766479 0.000000 3.901470 5.784610 5.332271 5.824889 6.660423 2.175471 3.451353 4.768268 2.724856 1.093835 2.745537 7.065431 5.902947 8.081583 7.576999 6.561554 9.806890 9.383926 8.960484 11.267096 12.107848 11.970311 13.472474 13.348635 14.053525 3.617075 4.918849 3.711939 3.124840 2.440104 0.000000 3.324105 4.821281 5.103565 5.829682 6.823789 2.190507 2.724876 4.112915 3.471913 1.095032 2.744924 6.087804 5.812537 6.959667 6.753807 6.768962 8.793409 8.260215 8.092751 10.244506 10.939256 11.098187 12.313550 12.454517 13.020477 2.368418 4.247729 4.344413 3.803284 3.692811 1.769483 0.000000 2.590791 4.949444 4.865419 5.726357 6.136654 2.190883 2.733885 4.247647 2.765969 1.092416 3.471782 6.320789 5.176906 7.130861 7.109959 6.371252 9.132586 8.498783 8.485316 10.616088 11.385231 11.416600 12.772894 12.800728 13.433544 2.929087 4.749739 3.801077 2.606455 3.033292 1.769309 1.771815 0.000000 4.142595 4.164647 3.127578 2.926369 4.779379 2.198141 2.885612 2.811142 2.740045 3.475249 1.092916 4.938473 4.286383 6.281855 4.805354 4.030310 7.230745 7.289950 6.076421 8.565181 9.596681 9.011047 10.858238 10.343686 11.202805 3.309459 2.268785 2.522060 3.750309 3.089122 3.722089 3.788099 4.342801 0.000000 4.074168 4.206003 4.122204 4.354436 6.079360 2.191722 2.718466 3.169135 3.484433 2.806245 1.095278 5.113337 5.279771 6.290335 5.260550 5.542185 7.508227 7.375538 6.529222 8.871235 9.701379 9.542841 11.004331 10.864094 11.541655 2.527734 2.633023 3.758456 4.342279 3.793136 3.175858 2.599368 3.803634 1.774841 0.000000 4.579914 5.366781 4.547301 4.528719 6.059909 2.166480 3.474908 4.082849 2.791821 2.677850 1.093758 6.352788 5.518864 7.607367 6.418198 5.472491 8.801963 8.723315 7.719702 10.169616 11.121132 10.698844 12.411905 12.034362 12.837632 3.708962 3.725888 3.125738 3.799618 2.600345 2.461099 2.988736 3.702455 1.761908 1.767169 0.000000 0.965259 2.408730 3.315852 4.644129 4.655027 3.252986 1.958990 2.638668 3.833704 3.656238 4.471653 3.687630 3.357089 4.152758 4.835329 5.227162 6.384821 5.532777 6.060242 7.840639 8.542694 8.728482 9.921657 10.082246 10.626982 2.244459 3.609792 4.205210 3.470354 4.815374 4.700538 3.847909 3.292142 4.801744 4.593358 5.351424 0.000000 2.652219 2.969094 2.133859 3.240447 2.153737 4.146760 3.264066 2.868068 3.820020 5.198271 5.168270 3.676237 1.076932 4.330897 4.348868 3.162299 5.925053 5.420070 5.434747 7.269837 8.282489 7.773554 9.553681 9.116529 9.933407 4.150397 3.864135 3.524017 3.400696 4.859979 5.994348 5.779202 4.969056 4.959816 5.683349 6.015405 2.750060 0.000000 4.493500 2.526227 4.568214 5.632882 5.808444 6.159113 4.619120 3.942005 6.869531 6.900333 6.742814 2.143805 4.719941 1.084037 3.392872 6.232700 3.419203 2.155965 3.858331 4.671655 5.078583 5.813048 6.428572 7.023561 7.293934 4.486597 4.487528 6.786819 6.756127 7.934842 7.963666 6.767538 6.824124 6.668274 6.513090 7.821860 3.700831 4.308532 0.000000 5.006709 2.761265 2.720656 2.629976 4.218937 4.975474 4.146034 2.641131 5.458428 6.350310 4.687714 2.167642 3.734586 3.408344 1.081002 3.603135 3.409098 3.869286 2.139357 4.652118 5.802651 5.043431 7.006760 6.391728 7.265585 4.410283 2.201057 4.856225 5.951646 6.329118 7.078140 6.433708 6.836409 3.973184 4.659415 5.665129 5.005007 4.385799 4.299197 0.000000 5.819831 5.346213 3.135896 2.100431 2.156100 5.448651 5.438144 4.483037 4.691354 6.929608 5.471954 5.458310 3.147037 6.594528 4.919209 1.079398 6.805190 7.181829 5.693926 7.832789 9.184649 7.684050 10.221988 8.898246 10.100925 6.367983 4.572587 3.616472 5.029222 5.246759 7.267652 7.616988 7.245217 4.581086 6.227341 5.991319 6.298409 4.175298 7.195602 4.218507 0.000000 6.839219 4.477430 6.159920 6.881427 7.103864 8.267024 6.791310 5.772827 8.921556 9.167754 8.590609 3.386928 6.322908 2.134580 3.872330 7.371682 2.159747 1.084022 3.388405 2.732572 2.799754 3.988114 4.060913 4.956038 4.992343 6.666090 6.041299 8.636814 8.906024 9.985984 10.197038 9.004994 9.199078 8.303861 8.303771 9.683531 6.117175 6.115042 2.469593 4.953083 8.138880 0.000000 7.159049 4.587026 4.926695 4.730337 5.868887 7.394489 6.446896 4.946703 7.858940 8.726278 7.057922 3.379739 5.611906 3.858300 2.135050 5.327800 2.154262 3.388740 1.084087 2.726562 3.983740 2.792262 4.950721 4.053477 4.985737 6.579837 4.571778 7.194895 8.286702 8.736106 9.486407 8.719544 9.174982 6.313934 6.907928 8.007844 6.957082 6.155660 4.942165 2.434736 5.675921 4.295352 0.000000 8.801100 6.214798 7.837741 8.301464 8.906891 9.864794 8.482682 7.365557 10.650407 10.792186 9.881251 4.980322 8.234918 4.051583 4.957023 8.903762 2.724152 2.794216 3.978351 2.157577 1.084467 3.396149 2.145367 3.867691 3.396486 8.217399 7.324983 10.306570 10.804228 11.661658 11.776053 10.497460 10.986812 9.517883 9.437371 10.942783 8.138130 8.210805 4.578925 5.927992 9.528071 2.370301 4.457650 0.000000 8.781248 6.275723 6.541967 6.368147 6.859985 9.377041 8.335385 6.830218 9.651787 10.729161 9.218022 4.970335 6.830895 4.940498 4.047588 6.557098 2.722389 3.979286 2.789708 2.157077 3.395766 1.084362 3.867467 2.145535 3.396519 8.558250 6.681137 8.914486 9.922802 10.575660 11.528487 10.797726 11.045173 8.447896 9.158857 10.176847 8.475693 7.255502 5.925554 4.534527 6.753324 4.459282 2.362696 4.298181 0.000000 11.192145 8.576484 9.984611 10.280977 10.825298 12.203057 10.861362 9.657461 12.921913 13.195028 12.131238 7.277507 10.328688 6.412015 7.023077 10.765540 4.660140 5.066676 5.806012 3.411832 2.147851 3.868132 1.084849 3.394893 2.154053 10.634627 9.552459 12.485479 13.097374 13.923731 14.156803 12.912268 13.415187 11.673046 11.697309 13.172224 10.545215 10.364811 6.956552 7.901438 11.240350 4.569692 5.930610 2.462663 4.952309 0.000000 11.179085 8.621130 9.004658 8.793520 9.221702 11.809626 10.745564 9.254284 12.111777 13.140773 11.591048 7.270878 9.253936 7.010748 6.410658 8.925656 4.659310 5.808695 5.062298 3.411727 3.868215 2.147622 3.394978 1.084841 2.154232 10.897242 9.063330 11.363448 12.382541 13.026435 13.947987 13.153231 13.462528 10.811735 11.465640 12.536082 10.811276 9.633365 7.912958 6.912588 9.011852 5.935017 4.562096 4.952522 2.462831 4.295250 0.000000 12.226069 9.578195 10.482733 10.500060 10.974161 13.055598 11.838289 10.455783 13.568205 14.237917 12.881835 8.201896 10.769740 7.598745 7.604265 10.791393 5.387267 6.232158 6.228246 3.902990 3.402277 3.402073 2.156318 2.156173 1.084521 11.794651 10.287243 12.953596 13.796890 14.533929 15.128886 14.093163 14.517784 12.239231 12.586441 13.880117 11.703240 10.978907 8.337158 8.307001 11.041364 5.989466 5.982859 4.291548 4.291529 2.485896 2.485906 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5670047 0.0911866 0.0853727 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= 1.79D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.83D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04065408347 -1091.04065408 1 1.086283685865e+03 -6.793577037875e+03 2.488723898524e+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. PT659S Thu Jul 8 13:34:16 2021 GINC-CIBELES16 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0406541 RMSD=2.076e-09 Dipole=0.3247692,-1.4954269,0.6608325 Quadrupole=3.0091922,-0.2344962,-2.774696,6.3068495,-6.1543093,8.3584015 PG=C01 [X(C20H23N3O2)] 0 -3.6585368141 -1.2533535854 -1.3365690384 0 -1.0832797356 -1.1341760789 -0.4135831867 0 -2.121973076 0.953360961 -0.0730932964 0 -2.0332974685 1.9524459062 0.848496049 0 -2.260910594 2.8055409303 -1.229259131 0 -4.6501842395 -0.7733948312 0.8250420586 0 -3.3792766155 -1.2333460478 0.0636394698 0 -2.0791358428 -0.4493199518 0.3324093503 0 -5.2272543008 0.5481023372 0.2841631249 0 -5.7059476193 -1.8829001525 0.64224093 0 -4.3389141711 -0.6293904202 2.3254692885 0 0.2539298696 -0.8378867436 -0.2377416215 0 -2.2548500958 1.4837420648 -1.3055971643 0 1.1237722483 -1.4847725039 -1.1181486043 0 0.7584397948 0.0248151168 0.7343139771 0 -2.1264956979 3.0400249527 0.1069288399 0 3.0299436953 -0.4124524535 -0.0507808142 0 2.4921686094 -1.2748087513 -1.0210767842 0 2.1361153392 0.2259258765 0.8173241558 0 4.493148724 -0.1832979591 0.0471950968 0 5.403305391 -1.233673425 -0.1532427736 0 5.0050003035 1.0905253633 0.3425917114 0 6.7767978302 -1.0176569369 -0.0613502999 0 6.3783710832 1.3057507455 0.4366608709 0 7.271336116 0.2529142345 0.2346984507 0 -3.1475750468 -2.2495901605 0.4068174837 0 -1.85128305 -0.4556313029 1.3976042855 0 -4.5750436119 1.3999876562 0.4801615811 0 -5.4126629535 0.4929846149 -0.7904864192 0 -6.1821808809 0.7512156495 0.7784647009 0 -6.6259050386 -1.6159843751 1.1703595341 0 -5.3511623277 -2.8369089521 1.0460857527 0 -5.9511575691 -2.0290275174 -0.4122221649 0 -3.6933715623 0.22799092 2.5319574981 0 -3.8570628622 -1.5288834484 2.7234205887 0 -5.2694753904 -0.4784356208 2.8800636447 0 -2.9669750192 -1.7629337178 -1.7767911758 0 -2.3398824203 0.8818779156 -2.1945924519 0 0.7130803213 -2.1416369126 -1.8764350173 0 0.1101444551 0.5426559498 1.4272202049 0 -2.0923162132 4.0289763005 0.5380975944 0 3.1499823122 -1.7705456241 -1.7257968212 0 2.5151409104 0.885484038 1.589702482 0 5.033679355 -2.2314240817 -0.3628574532 0 4.3240699287 1.9232891243 0.4792656359 0 7.4612930362 -1.8455562234 -0.2128326864 0 6.7513007221 2.2999934777 0.6586629487 0 8.3403362083 0.4209321639 0.3067772841 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/CONF38/ #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 CONF38 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 2127.5861263679 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 -0.0537939449 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.738258 0.000000 2.971025 2.356402 0.000000 4.206312 3.467364 1.362116 0.000000 4.294124 4.192077 2.187829 2.257575 0.000000 2.426167 3.793041 3.190640 3.778737 4.768392 0.000000 1.427925 2.347164 2.526103 3.546397 4.385765 1.551288 0.000000 2.434433 1.420304 1.460747 2.457016 3.614688 2.637802 1.541850 0.000000 2.886675 4.526526 3.151926 3.534404 4.023142 1.540102 2.576278 3.302700 0.000000 2.916146 4.800459 4.626116 5.314205 6.111651 1.542418 2.483968 3.912149 2.503426 0.000000 3.776608 4.284434 3.629467 3.763402 5.362177 1.539126 2.530127 3.018495 2.518446 2.504661 0.000000 4.085025 1.380883 2.980032 3.767927 4.536749 5.018367 3.667071 2.432951 5.677740 6.114455 5.263814 0.000000 3.076197 3.003625 1.348342 2.215601 1.324015 3.920704 3.243719 2.539817 3.498278 5.199849 4.689701 3.581097 0.000000 4.792885 2.343162 4.191837 5.064509 5.465822 6.133565 4.662326 3.665365 6.814294 7.064174 6.513918 1.396497 4.501367 0.000000 5.043010 2.460256 3.132233 3.394495 4.550223 5.467960 4.376468 2.904852 6.025363 6.740635 5.379849 1.394158 3.920411 2.417424 0.000000 4.781625 4.333957 2.094420 1.319635 1.363249 4.628916 4.453429 3.496943 3.981933 6.110174 4.825073 4.563269 2.105640 5.704283 4.219947 0.000000 6.862663 4.191792 5.329933 5.660199 6.303763 7.738327 6.462590 5.123562 8.319626 8.885848 7.745560 2.814641 5.753187 2.433646 2.442807 6.207523 0.000000 6.158829 3.629416 5.210923 5.864326 6.267723 7.394104 5.970946 4.838407 8.038417 8.387223 7.634109 2.411271 5.497703 1.387810 2.788590 6.420455 1.405110 0.000000 6.356533 3.705336 4.410592 4.512853 5.493337 6.859487 5.754743 4.296445 7.389673 8.122546 6.703139 2.405719 5.036812 2.774416 1.394749 5.156905 1.400022 2.399728 0.000000 8.337254 5.675653 6.713144 6.913609 7.495319 9.195314 7.942163 6.583847 9.750761 10.356848 9.132079 4.298913 7.081282 3.795334 3.803090 7.362953 1.484278 2.517245 2.513199 0.000000 9.138798 6.492570 7.837050 8.152171 8.730021 10.111456 8.785260 7.539098 10.787717 11.156603 10.070750 5.165255 8.207290 4.394144 4.893498 8.661991 2.513513 3.038017 3.707689 1.404225 0.000000 9.130730 6.525967 7.140403 7.108902 7.629250 9.845280 8.704843 7.249566 10.246788 11.120047 9.705599 5.160255 7.454970 4.881583 4.395732 7.396913 2.512873 3.710623 3.033711 1.404235 2.409647 0.000000 10.515605 7.868829 9.114449 9.341687 9.882359 11.463912 10.159133 8.882883 12.110667 12.532463 11.375707 6.527728 9.453878 5.769898 6.159583 9.785793 3.795431 4.398323 4.884107 2.433719 1.393409 2.783320 0.000000 10.508705 7.896353 8.522903 8.446537 8.925349 11.229547 10.089492 8.638320 11.631330 12.499621 11.053170 6.523709 8.809066 6.149411 5.771743 8.686149 3.794969 4.887418 4.394048 2.433724 2.783418 1.393312 2.409353 0.000000 11.144498 8.493756 9.424416 9.478468 9.976112 11.980170 10.755175 9.377313 12.502174 13.158179 11.829949 7.117376 9.728087 6.530107 6.536013 9.803242 4.302746 5.172171 5.168237 2.818468 2.418673 2.418576 1.395193 1.395220 0.000000 2.071947 2.485663 3.397215 4.369645 5.386768 2.147533 1.097365 2.094772 3.488150 2.595218 2.779489 3.738796 4.203224 4.599443 4.531791 5.395606 6.461131 5.898796 5.849280 7.923355 8.629213 8.810504 10.011494 10.167841 10.716616 0.000000 3.373163 2.081022 2.054625 2.476587 4.207547 2.874482 2.172341 1.089310 3.693835 4.179247 2.660721 2.693027 3.351318 4.029776 2.735221 3.736469 5.091764 5.038516 4.086636 6.492271 7.459191 7.107199 8.768592 8.470719 9.223696 2.424937 0.000000 3.343758 4.406039 2.554040 2.627043 3.202017 2.201858 2.921951 3.109875 1.090643 3.475999 2.753052 5.370517 2.929035 6.584295 5.513777 2.970591 7.835986 7.704138 6.821419 9.215550 10.339479 9.586028 11.619060 10.953906 11.904316 3.919498 3.421096 0.000000 2.534731 4.640395 3.399300 4.029442 3.933698 2.189754 2.800787 3.641598 1.091918 2.789902 3.481644 5.846967 3.349436 6.836949 6.373908 4.253430 8.523179 8.103371 7.722722 9.964144 10.971445 10.496124 12.304334 11.882549 12.727626 3.753116 4.286145 1.771668 0.000000 3.854925 5.565472 4.153469 4.319849 4.860820 2.161856 3.507953 4.298282 1.094291 2.680284 2.774334 6.706821 4.505978 7.872340 6.978669 4.705124 9.322286 9.087764 8.334956 10.741077 11.791156 11.200810 13.106080 12.577432 13.473719 4.283899 4.538336 1.758630 1.766479 0.000000 3.901470 5.784610 5.332271 5.824889 6.660423 2.175471 3.451353 4.768268 2.724856 1.093835 2.745537 7.065431 5.902947 8.081583 7.576999 6.561554 9.806890 9.383926 8.960484 11.267096 12.107848 11.970311 13.472474 13.348635 14.053525 3.617075 4.918849 3.711939 3.124840 2.440104 0.000000 3.324105 4.821281 5.103565 5.829682 6.823789 2.190507 2.724876 4.112915 3.471913 1.095032 2.744924 6.087804 5.812537 6.959667 6.753807 6.768962 8.793409 8.260215 8.092751 10.244506 10.939256 11.098187 12.313550 12.454517 13.020477 2.368418 4.247729 4.344413 3.803284 3.692811 1.769483 0.000000 2.590791 4.949444 4.865419 5.726357 6.136654 2.190883 2.733885 4.247647 2.765969 1.092416 3.471782 6.320789 5.176906 7.130861 7.109959 6.371252 9.132586 8.498783 8.485316 10.616088 11.385231 11.416600 12.772894 12.800728 13.433544 2.929087 4.749739 3.801077 2.606455 3.033292 1.769309 1.771815 0.000000 4.142595 4.164647 3.127578 2.926369 4.779379 2.198141 2.885612 2.811142 2.740045 3.475249 1.092916 4.938473 4.286383 6.281855 4.805354 4.030310 7.230745 7.289950 6.076421 8.565181 9.596681 9.011047 10.858238 10.343686 11.202805 3.309459 2.268785 2.522060 3.750309 3.089122 3.722089 3.788099 4.342801 0.000000 4.074168 4.206003 4.122204 4.354436 6.079360 2.191722 2.718466 3.169135 3.484433 2.806245 1.095278 5.113337 5.279771 6.290335 5.260550 5.542185 7.508227 7.375538 6.529222 8.871235 9.701379 9.542841 11.004331 10.864094 11.541655 2.527734 2.633023 3.758456 4.342279 3.793136 3.175858 2.599368 3.803634 1.774841 0.000000 4.579914 5.366781 4.547301 4.528719 6.059909 2.166480 3.474908 4.082849 2.791821 2.677850 1.093758 6.352788 5.518864 7.607367 6.418198 5.472491 8.801963 8.723315 7.719702 10.169616 11.121132 10.698844 12.411905 12.034362 12.837632 3.708962 3.725888 3.125738 3.799618 2.600345 2.461099 2.988736 3.702455 1.761908 1.767169 0.000000 0.965259 2.408730 3.315852 4.644129 4.655027 3.252986 1.958990 2.638668 3.833704 3.656238 4.471653 3.687630 3.357089 4.152758 4.835329 5.227162 6.384821 5.532777 6.060242 7.840639 8.542694 8.728482 9.921657 10.082246 10.626982 2.244459 3.609792 4.205210 3.470354 4.815374 4.700538 3.847909 3.292142 4.801744 4.593358 5.351424 0.000000 2.652219 2.969094 2.133859 3.240447 2.153737 4.146760 3.264066 2.868068 3.820020 5.198271 5.168270 3.676237 1.076932 4.330897 4.348868 3.162299 5.925053 5.420070 5.434747 7.269837 8.282489 7.773554 9.553681 9.116529 9.933407 4.150397 3.864135 3.524017 3.400696 4.859979 5.994348 5.779202 4.969056 4.959816 5.683349 6.015405 2.750060 0.000000 4.493500 2.526227 4.568214 5.632882 5.808444 6.159113 4.619120 3.942005 6.869531 6.900333 6.742814 2.143805 4.719941 1.084037 3.392872 6.232700 3.419203 2.155965 3.858331 4.671655 5.078583 5.813048 6.428572 7.023561 7.293934 4.486597 4.487528 6.786819 6.756127 7.934842 7.963666 6.767538 6.824124 6.668274 6.513090 7.821860 3.700831 4.308532 0.000000 5.006709 2.761265 2.720656 2.629976 4.218937 4.975474 4.146034 2.641131 5.458428 6.350310 4.687714 2.167642 3.734586 3.408344 1.081002 3.603135 3.409098 3.869286 2.139357 4.652118 5.802651 5.043431 7.006760 6.391728 7.265585 4.410283 2.201057 4.856225 5.951646 6.329118 7.078140 6.433708 6.836409 3.973184 4.659415 5.665129 5.005007 4.385799 4.299197 0.000000 5.819831 5.346213 3.135896 2.100431 2.156100 5.448651 5.438144 4.483037 4.691354 6.929608 5.471954 5.458310 3.147037 6.594528 4.919209 1.079398 6.805190 7.181829 5.693926 7.832789 9.184649 7.684050 10.221988 8.898246 10.100925 6.367983 4.572587 3.616472 5.029222 5.246759 7.267652 7.616988 7.245217 4.581086 6.227341 5.991319 6.298409 4.175298 7.195602 4.218507 0.000000 6.839219 4.477430 6.159920 6.881427 7.103864 8.267024 6.791310 5.772827 8.921556 9.167754 8.590609 3.386928 6.322908 2.134580 3.872330 7.371682 2.159747 1.084022 3.388405 2.732572 2.799754 3.988114 4.060913 4.956038 4.992343 6.666090 6.041299 8.636814 8.906024 9.985984 10.197038 9.004994 9.199078 8.303861 8.303771 9.683531 6.117175 6.115042 2.469593 4.953083 8.138880 0.000000 7.159049 4.587026 4.926695 4.730337 5.868887 7.394489 6.446896 4.946703 7.858940 8.726278 7.057922 3.379739 5.611906 3.858300 2.135050 5.327800 2.154262 3.388740 1.084087 2.726562 3.983740 2.792262 4.950721 4.053477 4.985737 6.579837 4.571778 7.194895 8.286702 8.736106 9.486407 8.719544 9.174982 6.313934 6.907928 8.007844 6.957082 6.155660 4.942165 2.434736 5.675921 4.295352 0.000000 8.801100 6.214798 7.837741 8.301464 8.906891 9.864794 8.482682 7.365557 10.650407 10.792186 9.881251 4.980322 8.234918 4.051583 4.957023 8.903762 2.724152 2.794216 3.978351 2.157577 1.084467 3.396149 2.145367 3.867691 3.396486 8.217399 7.324983 10.306570 10.804228 11.661658 11.776053 10.497460 10.986812 9.517883 9.437371 10.942783 8.138130 8.210805 4.578925 5.927992 9.528071 2.370301 4.457650 0.000000 8.781248 6.275723 6.541967 6.368147 6.859985 9.377041 8.335385 6.830218 9.651787 10.729161 9.218022 4.970335 6.830895 4.940498 4.047588 6.557098 2.722389 3.979286 2.789708 2.157077 3.395766 1.084362 3.867467 2.145535 3.396519 8.558250 6.681137 8.914486 9.922802 10.575660 11.528487 10.797726 11.045173 8.447896 9.158857 10.176847 8.475693 7.255502 5.925554 4.534527 6.753324 4.459282 2.362696 4.298181 0.000000 11.192145 8.576484 9.984611 10.280977 10.825298 12.203057 10.861362 9.657461 12.921913 13.195028 12.131238 7.277507 10.328688 6.412015 7.023077 10.765540 4.660140 5.066676 5.806012 3.411832 2.147851 3.868132 1.084849 3.394893 2.154053 10.634627 9.552459 12.485479 13.097374 13.923731 14.156803 12.912268 13.415187 11.673046 11.697309 13.172224 10.545215 10.364811 6.956552 7.901438 11.240350 4.569692 5.930610 2.462663 4.952309 0.000000 11.179085 8.621130 9.004658 8.793520 9.221702 11.809626 10.745564 9.254284 12.111777 13.140773 11.591048 7.270878 9.253936 7.010748 6.410658 8.925656 4.659310 5.808695 5.062298 3.411727 3.868215 2.147622 3.394978 1.084841 2.154232 10.897242 9.063330 11.363448 12.382541 13.026435 13.947987 13.153231 13.462528 10.811735 11.465640 12.536082 10.811276 9.633365 7.912958 6.912588 9.011852 5.935017 4.562096 4.952522 2.462831 4.295250 0.000000 12.226069 9.578195 10.482733 10.500060 10.974161 13.055598 11.838289 10.455783 13.568205 14.237917 12.881835 8.201896 10.769740 7.598745 7.604265 10.791393 5.387267 6.232158 6.228246 3.902990 3.402277 3.402073 2.156318 2.156173 1.084521 11.794651 10.287243 12.953596 13.796890 14.533929 15.128886 14.093163 14.517784 12.239231 12.586441 13.880117 11.703240 10.978907 8.337158 8.307001 11.041364 5.989466 5.982859 4.291548 4.291529 2.485896 2.485906 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5670047 0.0911866 0.0853727 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= 1.79D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.83D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04065408347 -1091.04065408 1 1.086283685865e+03 -6.793577037875e+03 2.488723898524e+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 4.5907 270.08 0.7499 0.000 90 91 0.69850 -1090.87194992 2 Singlet-A 4.6988 263.86 0.0186 0.000 88 91 -0.23320 89 91 0.11068 90 92 0.64028 3 Singlet-A 4.8477 255.76 0.0075 0.000 88 91 -0.13755 89 91 -0.32130 90 93 0.56524 90 94 -0.20037 4 Singlet-A 5.0753 244.29 0.0012 0.000 90 92 0.10764 90 93 0.24248 90 94 0.64357 5 Singlet-A 5.4628 226.96 0.0489 0.000 87 93 -0.19818 89 91 0.52035 90 92 -0.10100 90 93 0.28748 90 95 0.23140 6 Singlet-A 5.5589 223.04 0.0046 0.000 88 91 0.19294 89 91 -0.18539 90 95 0.58007 90 96 -0.22121 7 Singlet-A 5.6557 219.22 0.1075 0.000 87 92 0.22360 88 91 0.56036 90 92 0.19504 90 93 0.12110 90 94 -0.14713 90 95 -0.18796 8 Singlet-A 5.6998 217.52 0.0077 0.000 87 91 0.51008 90 97 -0.45942 9 Singlet-A 5.8055 213.56 0.0114 0.000 89 92 0.62937 89 94 -0.12567 90 96 -0.20793 90 97 -0.14857 10 Singlet-A 5.8075 213.49 0.0071 0.000 89 92 0.22805 90 95 0.18379 90 96 0.59838 90 98 -0.14195 PT34541S Thu Jul 8 14:10:22 2021 GINC-CIBELES16 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0406541 RMSD=1.885e-09 PG=C01 [X(C20H23N3O2)] 0 -3.6585368141 -1.2533535854 -1.3365690384 0 -1.0832797356 -1.1341760789 -0.4135831867 0 -2.121973076 0.953360961 -0.0730932964 0 -2.0332974685 1.9524459062 0.848496049 0 -2.260910594 2.8055409303 -1.229259131 0 -4.6501842395 -0.7733948312 0.8250420586 0 -3.3792766155 -1.2333460478 0.0636394698 0 -2.0791358428 -0.4493199518 0.3324093503 0 -5.2272543008 0.5481023372 0.2841631249 0 -5.7059476193 -1.8829001525 0.64224093 0 -4.3389141711 -0.6293904202 2.3254692885 0 0.2539298696 -0.8378867436 -0.2377416215 0 -2.2548500958 1.4837420648 -1.3055971643 0 1.1237722483 -1.4847725039 -1.1181486043 0 0.7584397948 0.0248151168 0.7343139771 0 -2.1264956979 3.0400249527 0.1069288399 0 3.0299436953 -0.4124524535 -0.0507808142 0 2.4921686094 -1.2748087513 -1.0210767842 0 2.1361153392 0.2259258765 0.8173241558 0 4.493148724 -0.1832979591 0.0471950968 0 5.403305391 -1.233673425 -0.1532427736 0 5.0050003035 1.0905253633 0.3425917114 0 6.7767978302 -1.0176569369 -0.0613502999 0 6.3783710832 1.3057507455 0.4366608709 0 7.271336116 0.2529142345 0.2346984507 0 -3.1475750468 -2.2495901605 0.4068174837 0 -1.85128305 -0.4556313029 1.3976042855 0 -4.5750436119 1.3999876562 0.4801615811 0 -5.4126629535 0.4929846149 -0.7904864192 0 -6.1821808809 0.7512156495 0.7784647009 0 -6.6259050386 -1.6159843751 1.1703595341 0 -5.3511623277 -2.8369089521 1.0460857527 0 -5.9511575691 -2.0290275174 -0.4122221649 0 -3.6933715623 0.22799092 2.5319574981 0 -3.8570628622 -1.5288834484 2.7234205887 0 -5.2694753904 -0.4784356208 2.8800636447 0 -2.9669750192 -1.7629337178 -1.7767911758 0 -2.3398824203 0.8818779156 -2.1945924519 0 0.7130803213 -2.1416369126 -1.8764350173 0 0.1101444551 0.5426559498 1.4272202049 0 -2.0923162132 4.0289763005 0.5380975944 0 3.1499823122 -1.7705456241 -1.7257968212 0 2.5151409104 0.885484038 1.589702482 0 5.033679355 -2.2314240817 -0.3628574532 0 4.3240699287 1.9232891243 0.4792656359 0 7.4612930362 -1.8455562234 -0.2128326864 0 6.7513007221 2.2999934777 0.6586629487 0 8.3403362083 0.4209321639 0.3067772841 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/CONF38/ #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 CONF38 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 2127.5861263679 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 -0.0537939449 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.738258 0.000000 2.971025 2.356402 0.000000 4.206312 3.467364 1.362116 0.000000 4.294124 4.192077 2.187829 2.257575 0.000000 2.426167 3.793041 3.190640 3.778737 4.768392 0.000000 1.427925 2.347164 2.526103 3.546397 4.385765 1.551288 0.000000 2.434433 1.420304 1.460747 2.457016 3.614688 2.637802 1.541850 0.000000 2.886675 4.526526 3.151926 3.534404 4.023142 1.540102 2.576278 3.302700 0.000000 2.916146 4.800459 4.626116 5.314205 6.111651 1.542418 2.483968 3.912149 2.503426 0.000000 3.776608 4.284434 3.629467 3.763402 5.362177 1.539126 2.530127 3.018495 2.518446 2.504661 0.000000 4.085025 1.380883 2.980032 3.767927 4.536749 5.018367 3.667071 2.432951 5.677740 6.114455 5.263814 0.000000 3.076197 3.003625 1.348342 2.215601 1.324015 3.920704 3.243719 2.539817 3.498278 5.199849 4.689701 3.581097 0.000000 4.792885 2.343162 4.191837 5.064509 5.465822 6.133565 4.662326 3.665365 6.814294 7.064174 6.513918 1.396497 4.501367 0.000000 5.043010 2.460256 3.132233 3.394495 4.550223 5.467960 4.376468 2.904852 6.025363 6.740635 5.379849 1.394158 3.920411 2.417424 0.000000 4.781625 4.333957 2.094420 1.319635 1.363249 4.628916 4.453429 3.496943 3.981933 6.110174 4.825073 4.563269 2.105640 5.704283 4.219947 0.000000 6.862663 4.191792 5.329933 5.660199 6.303763 7.738327 6.462590 5.123562 8.319626 8.885848 7.745560 2.814641 5.753187 2.433646 2.442807 6.207523 0.000000 6.158829 3.629416 5.210923 5.864326 6.267723 7.394104 5.970946 4.838407 8.038417 8.387223 7.634109 2.411271 5.497703 1.387810 2.788590 6.420455 1.405110 0.000000 6.356533 3.705336 4.410592 4.512853 5.493337 6.859487 5.754743 4.296445 7.389673 8.122546 6.703139 2.405719 5.036812 2.774416 1.394749 5.156905 1.400022 2.399728 0.000000 8.337254 5.675653 6.713144 6.913609 7.495319 9.195314 7.942163 6.583847 9.750761 10.356848 9.132079 4.298913 7.081282 3.795334 3.803090 7.362953 1.484278 2.517245 2.513199 0.000000 9.138798 6.492570 7.837050 8.152171 8.730021 10.111456 8.785260 7.539098 10.787717 11.156603 10.070750 5.165255 8.207290 4.394144 4.893498 8.661991 2.513513 3.038017 3.707689 1.404225 0.000000 9.130730 6.525967 7.140403 7.108902 7.629250 9.845280 8.704843 7.249566 10.246788 11.120047 9.705599 5.160255 7.454970 4.881583 4.395732 7.396913 2.512873 3.710623 3.033711 1.404235 2.409647 0.000000 10.515605 7.868829 9.114449 9.341687 9.882359 11.463912 10.159133 8.882883 12.110667 12.532463 11.375707 6.527728 9.453878 5.769898 6.159583 9.785793 3.795431 4.398323 4.884107 2.433719 1.393409 2.783320 0.000000 10.508705 7.896353 8.522903 8.446537 8.925349 11.229547 10.089492 8.638320 11.631330 12.499621 11.053170 6.523709 8.809066 6.149411 5.771743 8.686149 3.794969 4.887418 4.394048 2.433724 2.783418 1.393312 2.409353 0.000000 11.144498 8.493756 9.424416 9.478468 9.976112 11.980170 10.755175 9.377313 12.502174 13.158179 11.829949 7.117376 9.728087 6.530107 6.536013 9.803242 4.302746 5.172171 5.168237 2.818468 2.418673 2.418576 1.395193 1.395220 0.000000 2.071947 2.485663 3.397215 4.369645 5.386768 2.147533 1.097365 2.094772 3.488150 2.595218 2.779489 3.738796 4.203224 4.599443 4.531791 5.395606 6.461131 5.898796 5.849280 7.923355 8.629213 8.810504 10.011494 10.167841 10.716616 0.000000 3.373163 2.081022 2.054625 2.476587 4.207547 2.874482 2.172341 1.089310 3.693835 4.179247 2.660721 2.693027 3.351318 4.029776 2.735221 3.736469 5.091764 5.038516 4.086636 6.492271 7.459191 7.107199 8.768592 8.470719 9.223696 2.424937 0.000000 3.343758 4.406039 2.554040 2.627043 3.202017 2.201858 2.921951 3.109875 1.090643 3.475999 2.753052 5.370517 2.929035 6.584295 5.513777 2.970591 7.835986 7.704138 6.821419 9.215550 10.339479 9.586028 11.619060 10.953906 11.904316 3.919498 3.421096 0.000000 2.534731 4.640395 3.399300 4.029442 3.933698 2.189754 2.800787 3.641598 1.091918 2.789902 3.481644 5.846967 3.349436 6.836949 6.373908 4.253430 8.523179 8.103371 7.722722 9.964144 10.971445 10.496124 12.304334 11.882549 12.727626 3.753116 4.286145 1.771668 0.000000 3.854925 5.565472 4.153469 4.319849 4.860820 2.161856 3.507953 4.298282 1.094291 2.680284 2.774334 6.706821 4.505978 7.872340 6.978669 4.705124 9.322286 9.087764 8.334956 10.741077 11.791156 11.200810 13.106080 12.577432 13.473719 4.283899 4.538336 1.758630 1.766479 0.000000 3.901470 5.784610 5.332271 5.824889 6.660423 2.175471 3.451353 4.768268 2.724856 1.093835 2.745537 7.065431 5.902947 8.081583 7.576999 6.561554 9.806890 9.383926 8.960484 11.267096 12.107848 11.970311 13.472474 13.348635 14.053525 3.617075 4.918849 3.711939 3.124840 2.440104 0.000000 3.324105 4.821281 5.103565 5.829682 6.823789 2.190507 2.724876 4.112915 3.471913 1.095032 2.744924 6.087804 5.812537 6.959667 6.753807 6.768962 8.793409 8.260215 8.092751 10.244506 10.939256 11.098187 12.313550 12.454517 13.020477 2.368418 4.247729 4.344413 3.803284 3.692811 1.769483 0.000000 2.590791 4.949444 4.865419 5.726357 6.136654 2.190883 2.733885 4.247647 2.765969 1.092416 3.471782 6.320789 5.176906 7.130861 7.109959 6.371252 9.132586 8.498783 8.485316 10.616088 11.385231 11.416600 12.772894 12.800728 13.433544 2.929087 4.749739 3.801077 2.606455 3.033292 1.769309 1.771815 0.000000 4.142595 4.164647 3.127578 2.926369 4.779379 2.198141 2.885612 2.811142 2.740045 3.475249 1.092916 4.938473 4.286383 6.281855 4.805354 4.030310 7.230745 7.289950 6.076421 8.565181 9.596681 9.011047 10.858238 10.343686 11.202805 3.309459 2.268785 2.522060 3.750309 3.089122 3.722089 3.788099 4.342801 0.000000 4.074168 4.206003 4.122204 4.354436 6.079360 2.191722 2.718466 3.169135 3.484433 2.806245 1.095278 5.113337 5.279771 6.290335 5.260550 5.542185 7.508227 7.375538 6.529222 8.871235 9.701379 9.542841 11.004331 10.864094 11.541655 2.527734 2.633023 3.758456 4.342279 3.793136 3.175858 2.599368 3.803634 1.774841 0.000000 4.579914 5.366781 4.547301 4.528719 6.059909 2.166480 3.474908 4.082849 2.791821 2.677850 1.093758 6.352788 5.518864 7.607367 6.418198 5.472491 8.801963 8.723315 7.719702 10.169616 11.121132 10.698844 12.411905 12.034362 12.837632 3.708962 3.725888 3.125738 3.799618 2.600345 2.461099 2.988736 3.702455 1.761908 1.767169 0.000000 0.965259 2.408730 3.315852 4.644129 4.655027 3.252986 1.958990 2.638668 3.833704 3.656238 4.471653 3.687630 3.357089 4.152758 4.835329 5.227162 6.384821 5.532777 6.060242 7.840639 8.542694 8.728482 9.921657 10.082246 10.626982 2.244459 3.609792 4.205210 3.470354 4.815374 4.700538 3.847909 3.292142 4.801744 4.593358 5.351424 0.000000 2.652219 2.969094 2.133859 3.240447 2.153737 4.146760 3.264066 2.868068 3.820020 5.198271 5.168270 3.676237 1.076932 4.330897 4.348868 3.162299 5.925053 5.420070 5.434747 7.269837 8.282489 7.773554 9.553681 9.116529 9.933407 4.150397 3.864135 3.524017 3.400696 4.859979 5.994348 5.779202 4.969056 4.959816 5.683349 6.015405 2.750060 0.000000 4.493500 2.526227 4.568214 5.632882 5.808444 6.159113 4.619120 3.942005 6.869531 6.900333 6.742814 2.143805 4.719941 1.084037 3.392872 6.232700 3.419203 2.155965 3.858331 4.671655 5.078583 5.813048 6.428572 7.023561 7.293934 4.486597 4.487528 6.786819 6.756127 7.934842 7.963666 6.767538 6.824124 6.668274 6.513090 7.821860 3.700831 4.308532 0.000000 5.006709 2.761265 2.720656 2.629976 4.218937 4.975474 4.146034 2.641131 5.458428 6.350310 4.687714 2.167642 3.734586 3.408344 1.081002 3.603135 3.409098 3.869286 2.139357 4.652118 5.802651 5.043431 7.006760 6.391728 7.265585 4.410283 2.201057 4.856225 5.951646 6.329118 7.078140 6.433708 6.836409 3.973184 4.659415 5.665129 5.005007 4.385799 4.299197 0.000000 5.819831 5.346213 3.135896 2.100431 2.156100 5.448651 5.438144 4.483037 4.691354 6.929608 5.471954 5.458310 3.147037 6.594528 4.919209 1.079398 6.805190 7.181829 5.693926 7.832789 9.184649 7.684050 10.221988 8.898246 10.100925 6.367983 4.572587 3.616472 5.029222 5.246759 7.267652 7.616988 7.245217 4.581086 6.227341 5.991319 6.298409 4.175298 7.195602 4.218507 0.000000 6.839219 4.477430 6.159920 6.881427 7.103864 8.267024 6.791310 5.772827 8.921556 9.167754 8.590609 3.386928 6.322908 2.134580 3.872330 7.371682 2.159747 1.084022 3.388405 2.732572 2.799754 3.988114 4.060913 4.956038 4.992343 6.666090 6.041299 8.636814 8.906024 9.985984 10.197038 9.004994 9.199078 8.303861 8.303771 9.683531 6.117175 6.115042 2.469593 4.953083 8.138880 0.000000 7.159049 4.587026 4.926695 4.730337 5.868887 7.394489 6.446896 4.946703 7.858940 8.726278 7.057922 3.379739 5.611906 3.858300 2.135050 5.327800 2.154262 3.388740 1.084087 2.726562 3.983740 2.792262 4.950721 4.053477 4.985737 6.579837 4.571778 7.194895 8.286702 8.736106 9.486407 8.719544 9.174982 6.313934 6.907928 8.007844 6.957082 6.155660 4.942165 2.434736 5.675921 4.295352 0.000000 8.801100 6.214798 7.837741 8.301464 8.906891 9.864794 8.482682 7.365557 10.650407 10.792186 9.881251 4.980322 8.234918 4.051583 4.957023 8.903762 2.724152 2.794216 3.978351 2.157577 1.084467 3.396149 2.145367 3.867691 3.396486 8.217399 7.324983 10.306570 10.804228 11.661658 11.776053 10.497460 10.986812 9.517883 9.437371 10.942783 8.138130 8.210805 4.578925 5.927992 9.528071 2.370301 4.457650 0.000000 8.781248 6.275723 6.541967 6.368147 6.859985 9.377041 8.335385 6.830218 9.651787 10.729161 9.218022 4.970335 6.830895 4.940498 4.047588 6.557098 2.722389 3.979286 2.789708 2.157077 3.395766 1.084362 3.867467 2.145535 3.396519 8.558250 6.681137 8.914486 9.922802 10.575660 11.528487 10.797726 11.045173 8.447896 9.158857 10.176847 8.475693 7.255502 5.925554 4.534527 6.753324 4.459282 2.362696 4.298181 0.000000 11.192145 8.576484 9.984611 10.280977 10.825298 12.203057 10.861362 9.657461 12.921913 13.195028 12.131238 7.277507 10.328688 6.412015 7.023077 10.765540 4.660140 5.066676 5.806012 3.411832 2.147851 3.868132 1.084849 3.394893 2.154053 10.634627 9.552459 12.485479 13.097374 13.923731 14.156803 12.912268 13.415187 11.673046 11.697309 13.172224 10.545215 10.364811 6.956552 7.901438 11.240350 4.569692 5.930610 2.462663 4.952309 0.000000 11.179085 8.621130 9.004658 8.793520 9.221702 11.809626 10.745564 9.254284 12.111777 13.140773 11.591048 7.270878 9.253936 7.010748 6.410658 8.925656 4.659310 5.808695 5.062298 3.411727 3.868215 2.147622 3.394978 1.084841 2.154232 10.897242 9.063330 11.363448 12.382541 13.026435 13.947987 13.153231 13.462528 10.811735 11.465640 12.536082 10.811276 9.633365 7.912958 6.912588 9.011852 5.935017 4.562096 4.952522 2.462831 4.295250 0.000000 12.226069 9.578195 10.482733 10.500060 10.974161 13.055598 11.838289 10.455783 13.568205 14.237917 12.881835 8.201896 10.769740 7.598745 7.604265 10.791393 5.387267 6.232158 6.228246 3.902990 3.402277 3.402073 2.156318 2.156173 1.084521 11.794651 10.287243 12.953596 13.796890 14.533929 15.128886 14.093163 14.517784 12.239231 12.586441 13.880117 11.703240 10.978907 8.337158 8.307001 11.041364 5.989466 5.982859 4.291548 4.291529 2.485896 2.485906 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5670047 0.0911866 0.0853727 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= 1.30D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.09D-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 -1091.04722623837 -1091.11364932726 -0.066423088894 -1091.11369067238 -0.000041345123 -1091.11392101381 -0.000230341425 -1091.11394709676 -0.000026082948 -1091.11395221926 -0.000005122505 -1091.11395244054 -0.000000221278 -1091.11395248196 -0.000000041415 -1091.11395248383 -0.000000001878 -1091.11395248411 -0.000000000271 -1091.11395248371 0.000000000399 -1091.11395248 11 1.085939941711e+03 -6.793633381216e+03 2.489050687619e+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. PT25644.100S Thu Jul 8 14:37:09 2021 GINC-CIBELES16 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RR CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1139525 RMSD=7.792e-09 Dipole=0.2750307,-1.4947226,0.6196878 Quadrupole=2.7818371,-0.2462433,-2.5355938,6.2778533,-5.848436,8.1527282 PG=C01 [X(C20H23N3O2)] 0 -3.6585368141 -1.2533535854 -1.3365690384 0 -1.0832797356 -1.1341760789 -0.4135831867 0 -2.121973076 0.953360961 -0.0730932964 0 -2.0332974685 1.9524459062 0.848496049 0 -2.260910594 2.8055409303 -1.229259131 0 -4.6501842395 -0.7733948312 0.8250420586 0 -3.3792766155 -1.2333460478 0.0636394698 0 -2.0791358428 -0.4493199518 0.3324093503 0 -5.2272543008 0.5481023372 0.2841631249 0 -5.7059476193 -1.8829001525 0.64224093 0 -4.3389141711 -0.6293904202 2.3254692885 0 0.2539298696 -0.8378867436 -0.2377416215 0 -2.2548500958 1.4837420648 -1.3055971643 0 1.1237722483 -1.4847725039 -1.1181486043 0 0.7584397948 0.0248151168 0.7343139771 0 -2.1264956979 3.0400249527 0.1069288399 0 3.0299436953 -0.4124524535 -0.0507808142 0 2.4921686094 -1.2748087513 -1.0210767842 0 2.1361153392 0.2259258765 0.8173241558 0 4.493148724 -0.1832979591 0.0471950968 0 5.403305391 -1.233673425 -0.1532427736 0 5.0050003035 1.0905253633 0.3425917114 0 6.7767978302 -1.0176569369 -0.0613502999 0 6.3783710832 1.3057507455 0.4366608709 0 7.271336116 0.2529142345 0.2346984507 0 -3.1475750468 -2.2495901605 0.4068174837 0 -1.85128305 -0.4556313029 1.3976042855 0 -4.5750436119 1.3999876562 0.4801615811 0 -5.4126629535 0.4929846149 -0.7904864192 0 -6.1821808809 0.7512156495 0.7784647009 0 -6.6259050386 -1.6159843751 1.1703595341 0 -5.3511623277 -2.8369089521 1.0460857527 0 -5.9511575691 -2.0290275174 -0.4122221649 0 -3.6933715623 0.22799092 2.5319574981 0 -3.8570628622 -1.5288834484 2.7234205887 0 -5.2694753904 -0.4784356208 2.8800636447 0 -2.9669750192 -1.7629337178 -1.7767911758 0 -2.3398824203 0.8818779156 -2.1945924519 0 0.7130803213 -2.1416369126 -1.8764350173 0 0.1101444551 0.5426559498 1.4272202049 0 -2.0923162132 4.0289763005 0.5380975944 0 3.1499823122 -1.7705456241 -1.7257968212 0 2.5151409104 0.885484038 1.589702482 0 5.033679355 -2.2314240817 -0.3628574532 0 4.3240699287 1.9232891243 0.4792656359 0 7.4612930362 -1.8455562234 -0.2128326864 0 6.7513007221 2.2999934777 0.6586629487 0 8.3403362083 0.4209321639 0.3067772841