Gaussian 16 GINC-CIBELES2-307 APULGAR Optimization fluoxastrobin_Z CONF3 octanol EM64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 118 118 808 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C21H16ClFN4O5)] C1[X(C21H16ClFN4O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 442.69990319999965 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6947,.2228,-1.5887;.3075,1.794,1.702;-.6285,1.596,-1.8323;-1.9267,.265,1.7124;-2.4472,3.4591,-.9423;2.6964,.6021,1.33;-1.5452,-2.217,-1.5295;-2.6794,2.117,-.8254;-1.2985,-.9134,-1.7376;-.6545,-1.6389,1.4421;1.6847,-1.4685,1.2307;-3.1522,-.5515,-.1753;-3.0398,-.369,1.1992;-2.0559,-.1304,-1.0768;-1.7871,1.3068,-1.2436;-4.3043,-1.1493,-.6716;-.4748,2.9661,-2.1976;-4.0425,-.7524,2.0676;-1.086,3.8219,-1.1217;-5.3236,-1.5339,.1868;-5.1938,-1.3318,1.5529;-.7371,-.3301,1.574;.3881,.4728,1.5698;1.6007,-.1628,1.3741;3.8584,.0609,.8362;4.0092,-.1375,-.5306;4.8986,-.2185,1.702;.5517,-2.1473,1.2762;5.2088,-.6111,-1.0354;6.1023,-.6884,1.1976;6.2546,-.887,-.1666;-.6428,-3.0136,-2.2812;-4.4103,-1.2977,-1.7386;.5932,3.153,-2.2965;-.9537,3.1423,-3.1642;-3.9258,-.5961,3.1322;-1.079,4.8741,-1.4038;-.5373,3.7086,-.1809;-6.2203,-1.988,-.2131;-5.9867,-1.6312,2.2255;4.764,-.0592,2.7642;5.325,-.7628,-2.1001;6.918,-.9031,1.8746;.6204,-3.2223,1.1678;7.1915,-1.2538,-.5636;-.8451,-4.0444,-1.9991;-.8065,-2.8986,-3.3542;.396,-2.7751,-2.0474; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3611552/Gau-13340.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3611552/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_Z/octano #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 fluoxastrobin_Z CONF3 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 35 19 16 16 16 16 16 14 14 14 14 12 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 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 0 0 0 0 0 2 2 2 2 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 14 16 16 17 17 17 18 18 19 19 20 20 21 22 23 25 25 26 27 27 28 29 29 30 30 31 32 32 32 26 23 15 17 13 22 8 19 24 25 9 32 15 14 22 28 24 28 13 14 16 18 15 20 33 19 34 35 21 36 37 38 21 39 40 23 24 26 27 29 30 41 44 31 42 31 43 45 46 47 48 1.7256 1.3303 1.3314 1.4263 1.38 1.3373 1.367 1.4201 1.3371 1.3737 1.343 1.4191 1.2758 1.2741 1.3179 1.3195 1.3162 1.3216 1.3911 1.4805 1.3896 1.3808 1.4716 1.387 1.0825 1.5045 1.0887 1.093 1.3878 1.0824 1.0894 1.095 1.387 1.0818 1.082 1.3824 1.3829 1.3894 1.3819 1.3849 1.3871 1.0825 1.0826 1.3873 1.0818 1.387 1.0815 1.0816 1.0877 1.0915 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 8 24 9 5 7 22 24 13 13 14 4 4 12 9 9 12 3 3 8 12 12 20 3 3 3 19 19 34 13 13 21 5 5 5 17 17 37 16 16 21 18 18 20 4 4 10 2 2 22 6 6 11 6 6 26 1 1 25 25 25 30 10 10 11 26 26 31 27 27 31 29 29 30 7 7 7 46 46 47 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 17 22 19 25 32 15 14 28 28 14 16 16 12 18 18 12 15 15 8 14 14 20 33 33 19 34 35 34 35 35 21 36 36 17 37 38 37 38 38 21 39 39 20 40 40 10 23 23 22 24 24 11 23 23 26 27 27 25 29 29 30 41 41 11 44 44 31 42 42 31 43 43 30 45 45 46 47 48 47 48 48 114.5601 118.3339 115.1136 118.6607 110.2442 118.466 114.0125 116.9061 116.8119 120.2982 118.4424 121.2548 119.5271 118.653 121.756 125.5348 115.6423 118.8225 128.002 114.9104 117.0848 120.5015 119.4853 120.0039 108.6315 107.0906 109.5148 111.4593 111.2713 108.7716 119.0205 120.0107 120.9683 109.5377 106.5936 110.2093 111.1976 110.6077 108.6143 120.0233 119.7888 120.1876 120.2477 119.5318 120.2191 120.5309 117.7704 121.6982 121.819 121.5791 116.5646 120.7737 117.4024 121.8235 120.1137 119.4193 120.3819 119.3888 120.5189 120.0907 119.5981 119.4285 120.9714 126.1648 116.9559 116.8792 119.5194 119.9769 120.5036 120.0963 119.612 120.291 120.3111 119.3716 120.3167 106.0406 111.4809 111.6641 109.0815 109.1898 109.2909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 22 22 13 13 19 8 8 8 25 25 24 24 32 9 9 9 5 5 7 7 28 28 22 22 28 28 24 24 14 14 16 16 13 13 16 16 13 13 14 14 4 4 12 12 9 9 12 12 12 12 33 33 3 3 3 34 34 34 35 35 35 13 13 36 36 16 16 39 39 4 4 10 10 2 2 22 22 6 6 27 27 6 6 26 26 1 1 25 25 25 25 41 41 26 26 42 42 27 27 43 43 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 15 15 17 17 17 13 13 22 22 8 19 19 19 24 24 25 25 9 32 32 32 15 15 14 14 22 22 28 28 24 24 28 28 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 8 14 19 34 35 12 18 10 23 15 17 37 38 11 23 26 27 14 46 47 48 3 14 12 15 4 23 11 44 6 23 10 44 4 18 4 18 9 15 9 15 20 33 20 33 21 36 21 36 3 8 3 8 21 39 21 39 5 37 38 5 37 38 5 37 38 20 40 20 40 18 40 18 40 2 24 2 24 6 11 6 11 1 29 1 29 30 41 30 41 31 42 31 42 31 43 31 43 30 45 30 45 29 45 29 45 -9.5965 169.7782 38.0151 158.5172 -83.6982 -65.0851 117.7701 -25.554 154.1996 -19.1653 48.0761 168.4802 -73.8348 14.6504 -165.1159 74.6466 -108.6934 -178.8623 175.3022 -66.0978 56.4719 -1.9063 178.7307 -1.7219 178.05 178.3199 -1.4238 0.0391 179.9953 -179.4475 0.3083 0.518 -179.4383 3.052 -179.8948 -177.7157 -0.6625 111.0054 -68.7599 -68.205 112.0297 0.9804 179.8737 -179.7949 -0.9016 176.9023 -2.8586 -0.1758 -179.9368 -13.3776 166.069 166.4106 -14.1428 -0.468 179.3012 -179.3556 0.4136 -56.8865 -174.4444 64.7853 -174.6464 67.7958 -52.9746 63.7474 -53.8104 -174.5808 0.7077 -179.7211 -179.5337 0.0375 -0.3921 -179.9604 179.8396 0.2713 0.2061 -177.6052 179.9566 2.1453 0.3844 -179.3793 178.2013 -1.5624 -3.2523 176.287 -179.8798 -0.3405 -176.0803 3.4096 0.5706 -179.9395 179.6372 -0.3325 0.1032 -179.8665 -0.567 179.7387 179.9511 0.2568 -0.1015 -179.8107 179.868 0.1588 0.3348 -179.9588 -179.973 -0.2665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 840 A 808 A 1297 840 3594.4281311660 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= 808 RedAO= T EigKep= 1.24D-06 NBF= 808 NBsUse= 804 1.00D-06 EigRej= 9.33D-07 NBFU= 804 Berny optimization. local minimum Step number 17 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00739 0.01114 0.01331 0.01421 0.01835 0.01990 0.02081 0.02115 0.02193 0.02243 0.02245 0.02254 0.02256 0.02258 0.02260 0.02261 0.02263 0.02266 0.02275 0.02278 0.02289 0.02301 0.02303 0.02312 0.02335 0.02366 0.02439 0.02467 0.02739 0.02748 0.02792 0.02948 0.03735 0.04489 0.04854 0.05218 0.05395 0.05839 0.06037 0.06664 0.09905 0.10233 0.10380 0.10797 0.11476 0.11543 0.12809 0.13385 0.15718 0.15918 0.15998 0.15999 0.16000 0.16001 0.16001 0.16003 0.16007 0.16017 0.16032 0.16117 0.20395 0.20618 0.21957 0.22002 0.22058 0.22561 0.23282 0.23425 0.24396 0.24520 0.24626 0.24934 0.24969 0.24974 0.24997 0.24998 0.25033 0.25142 0.25333 0.25710 0.26164 0.29768 0.31058 0.31683 0.32417 0.33527 0.34331 0.34493 0.34637 0.34732 0.34906 0.34955 0.35084 0.35283 0.35524 0.35692 0.35695 0.35709 0.35717 0.35761 0.35780 0.35785 0.35801 0.35824 0.37468 0.40336 0.40547 0.41397 0.42633 0.43428 0.43633 0.44605 0.45606 0.46235 0.46968 0.47697 0.47776 0.47819 0.48048 0.48100 0.48338 0.48828 0.49208 0.49958 0.52087 0.54288 0.55579 0.57513 0.58018 0.58464 0.59419 0.61542 0.62076 0.63737 0.71821 0.73404 0.80094 -8.61217317e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.31746 2.54068 2.54049 2.73581 2.65024 2.55543 2.65121 2.72467 2.55508 2.63749 2.60130 2.71703 2.43525 2.42927 2.51199 2.51337 2.50772 2.51935 2.64161 2.81283 2.63946 2.61746 2.79898 2.63192 2.04750 2.84803 2.05802 2.06484 2.63408 2.04701 2.05949 2.06707 2.63516 2.04821 2.04834 2.62379 2.62569 2.63774 2.62183 2.62895 2.63221 2.04737 2.04828 2.63375 2.04639 2.63422 2.04757 2.04797 2.05993 2.06596 2.06541 2.00798 2.06473 2.00159 2.07056 1.91337 2.04929 1.97977 2.03578 2.03371 2.10661 2.06255 2.11399 2.09138 2.06044 2.12976 2.18548 2.01802 2.07941 2.23647 2.00681 2.03987 2.10413 2.07799 2.10097 1.88908 1.85267 1.89460 1.95863 1.94279 1.92250 2.07690 2.08159 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-0.00001 -0.00004 -0.00002 -0.00003 -0.00006 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00005 0.00008 -0.00000 0.00003 -0.00004 0.00002 -0.00007 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 3.31746 2.54068 2.54049 2.73581 2.65024 2.55541 2.65121 2.72466 2.55507 2.63748 2.60129 2.71702 2.43526 2.42927 2.51198 2.51338 2.50772 2.51934 2.64161 2.81284 2.63945 2.61746 2.79899 2.63192 2.04750 2.84803 2.05802 2.06484 2.63408 2.04701 2.05949 2.06707 2.63516 2.04821 2.04834 2.62380 2.62568 2.63775 2.62183 2.62895 2.63221 2.04737 2.04828 2.63375 2.04640 2.63422 2.04757 2.04797 2.05993 2.06597 2.06541 2.00798 2.06472 2.00157 2.07056 1.91337 2.04928 1.97976 2.03577 2.03370 2.10661 2.06255 2.11400 2.09137 2.06045 2.12976 2.18548 2.01801 2.07942 2.23647 2.00681 2.03986 2.10412 2.07799 2.10097 1.88908 1.85268 1.89460 1.95865 1.94277 1.92249 2.07690 2.08159 2.12469 1.90200 1.84575 1.90441 1.95246 1.93324 1.92338 2.09625 2.08951 2.09742 2.09654 2.08739 2.09924 2.10767 2.05445 2.12106 2.12133 2.11646 2.04375 2.11274 2.04686 2.12355 2.10742 2.07026 2.10320 2.09352 2.09625 2.09341 2.08800 2.07095 2.12423 2.20750 2.03854 2.03713 2.08688 2.08768 2.10861 2.09424 2.08866 2.10029 2.10058 2.08245 2.10015 1.83499 1.92925 1.92917 1.92275 1.92250 1.92353 -0.14632 3.00523 0.66235 2.76831 -1.44856 -1.12565 2.07552 -0.48204 2.65764 -0.36414 0.88613 2.98776 -1.22682 0.22827 -2.90466 1.31174 -1.90239 -3.04389 3.11875 -1.08989 1.04454 -0.03473 3.09674 -0.00764 3.10841 3.11063 -0.02897 -0.00325 -3.13876 -3.11888 0.01365 0.01091 -3.13676 0.04755 3.12713 -3.10184 -0.02226 1.96473 -1.15050 -1.16883 1.99913 0.02273 -3.13448 -3.12670 -0.00072 3.08763 -0.05769 0.00700 -3.13833 -0.28174 2.86863 2.83596 -0.29685 -0.00841 3.12978 -3.13417 0.00401 -1.01824 -3.05286 1.07700 -3.05690 1.19166 -0.96166 1.06251 -0.97211 -3.12544 0.00808 -3.13990 -3.12969 0.00552 -0.00737 3.14065 3.13765 0.00249 -0.00792 -3.08869 3.13173 0.05097 0.00896 -3.12391 3.08990 -0.04296 -0.06329 3.07872 -3.13098 0.01103 -3.07489 0.06892 -0.00565 3.13816 3.13362 -0.00270 -0.00839 3.13848 -0.00227 -3.14079 3.13704 -0.00148 0.00052 -3.13863 3.13677 -0.00238 0.00485 -3.13922 -3.13985 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000836 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.968056e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 14 16 16 17 17 17 18 18 19 19 20 20 21 22 23 25 25 26 27 27 28 29 29 30 30 31 32 32 32 26 23 15 17 13 22 8 19 24 25 9 32 15 14 22 28 24 28 13 14 16 18 15 20 33 19 34 35 21 36 37 38 21 39 40 23 24 26 27 29 30 41 44 31 42 31 43 45 46 47 48 1.7555 1.3445 1.3444 1.4477 1.4024 1.3523 1.403 1.4418 1.3521 1.3957 1.3765 1.4378 1.2887 1.2855 1.3293 1.33 1.327 1.3332 1.3979 1.4885 1.3967 1.3851 1.4812 1.3928 1.0835 1.5071 1.0891 1.0927 1.3939 1.0832 1.0898 1.0938 1.3945 1.0839 1.0839 1.3884 1.3895 1.3958 1.3874 1.3912 1.3929 1.0834 1.0839 1.3937 1.0829 1.394 1.0835 1.0837 1.0901 1.0933 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 13 8 24 9 5 7 22 24 13 13 14 4 4 12 9 9 12 3 3 8 12 12 20 3 3 3 19 19 34 13 13 21 5 5 5 17 17 37 16 16 21 18 18 20 4 4 10 2 2 22 6 6 11 6 6 26 1 1 25 25 25 30 10 10 11 26 26 31 27 27 31 29 29 30 7 7 7 46 46 47 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 17 22 19 25 32 15 14 28 28 14 16 16 12 18 18 12 15 15 8 14 14 20 33 33 19 34 35 34 35 35 21 36 36 17 37 38 37 38 38 21 39 39 20 40 40 10 23 23 22 24 24 11 23 23 26 27 27 25 29 29 30 41 41 11 44 44 31 42 42 31 43 43 30 45 45 46 47 48 47 48 48 115.0488 118.3002 114.6825 118.6344 109.628 117.4158 113.4327 116.6414 116.5228 120.7001 118.1754 121.1229 119.8274 118.0545 122.0262 125.2188 115.624 119.1414 128.1402 114.9817 116.8758 120.5576 119.0599 120.3764 108.2363 106.1503 108.5524 112.2211 111.3135 110.151 118.9977 119.2661 121.7359 108.977 105.7522 109.1144 111.8671 110.7669 110.2026 120.1062 119.7198 120.1737 120.1226 119.5985 120.2779 120.7603 117.712 121.5276 121.5439 121.2639 117.0982 121.0511 117.277 121.67 120.7468 118.6167 120.5045 119.9499 120.106 119.9441 119.6335 118.6568 121.7096 126.4804 116.8 116.7187 119.5694 119.6155 120.8145 119.991 119.6714 120.3374 120.3545 119.3155 120.3298 105.1377 110.5378 110.5332 110.1658 110.151 110.2102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 15 22 22 13 13 19 8 8 8 25 25 24 24 32 9 9 9 5 5 7 7 28 28 22 22 28 28 24 24 14 14 16 16 13 13 16 16 13 13 14 14 4 4 12 12 9 9 12 12 12 12 33 33 3 3 3 34 34 34 35 35 35 13 13 36 36 16 16 39 39 4 4 10 10 2 2 22 22 6 6 27 27 6 6 26 26 1 1 25 25 25 25 41 41 26 26 42 42 27 27 43 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 15 15 17 17 17 13 13 22 22 8 19 19 19 24 24 25 25 9 32 32 32 15 15 14 14 22 22 28 28 24 24 28 28 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 8 14 19 34 35 12 18 10 23 15 17 37 38 11 23 26 27 14 46 47 48 3 14 12 15 4 23 11 44 6 23 10 44 4 18 4 18 9 15 9 15 20 33 20 33 21 36 21 36 3 8 3 8 21 39 21 39 5 37 38 5 37 38 5 37 38 20 40 20 40 18 40 18 40 2 24 2 24 6 11 6 11 1 29 1 29 30 41 30 41 31 42 31 42 31 43 31 43 30 45 30 45 29 45 29 -8.3859 172.186 37.953 158.6139 -82.9943 -64.487 118.9258 -27.6226 152.2706 -20.8584 50.7667 171.1796 -70.2976 13.0728 -166.4337 75.1615 -108.9944 -174.4005 178.7076 -62.4293 59.8644 -1.9918 177.4271 -0.4386 178.0948 178.2323 -1.6568 -0.1903 -179.8307 -178.7036 0.7811 0.6281 -179.7312 2.7227 179.17 -177.7232 -1.2759 112.5708 -65.9153 -66.9701 114.5439 1.3028 -179.5926 -179.145 -0.0404 176.9087 -3.3056 0.401 -179.8132 -16.1438 164.3605 162.4845 -17.0112 -0.4818 179.3224 -179.5745 0.2296 -58.34 -174.9136 61.7087 -175.1457 68.2807 -55.097 60.8785 -55.695 -179.0727 0.463 -179.9031 -179.3172 0.3166 -0.4223 179.9464 179.7745 0.1432 -0.4572 -176.9734 179.4351 2.9189 0.5156 -178.9877 177.0422 -2.4611 -3.6272 176.3979 -179.3927 0.6324 -176.1782 3.9487 -0.3236 179.8033 179.5439 -0.1534 -0.4812 179.8215 -0.1303 -179.9534 179.7388 -0.0843 0.0299 -179.8298 179.7234 -0.1363 0.2776 -179.8641 -179.9005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0580707101 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6947,.2228,-1.5887;.3075,1.794,1.702;-.6285,1.596,-1.8323;-1.9267,.265,1.7124;-2.4472,3.4591,-.9423;2.6964,.6021,1.33;-1.5452,-2.217,-1.5295;-2.6794,2.117,-.8254;-1.2985,-.9134,-1.7376;-.6546,-1.6389,1.4421;1.6847,-1.4685,1.2307;-3.1522,-.5515,-.1753;-3.0398,-.369,1.1992;-2.0559,-.1304,-1.0768;-1.7871,1.3068,-1.2436;-4.3043,-1.1493,-.6716;-.4748,2.9661,-2.1976;-4.0425,-.7524,2.0676;-1.086,3.8219,-1.1217;-5.3236,-1.5339,.1868;-5.1938,-1.3318,1.5529;-.7371,-.3301,1.574;.3881,.4728,1.5698;1.6007,-.1628,1.3741;3.8584,.0609,.8362;4.0092,-.1375,-.5306;4.8986,-.2185,1.702;.5517,-2.1473,1.2762;5.2088,-.6111,-1.0354;6.1023,-.6884,1.1976;6.2547,-.887,-.1666;-.6428,-3.0136,-2.2812;-4.4103,-1.2977,-1.7386;.5932,3.1531,-2.2965;-.9537,3.1423,-3.1642;-3.9258,-.5961,3.1322;-1.079,4.8741,-1.4038;-.5373,3.7086,-.1809;-6.2203,-1.988,-.2131;-5.9867,-1.6312,2.2255;4.7639,-.0592,2.7642;5.325,-.7628,-2.1001;6.918,-.9031,1.8746;.6204,-3.2223,1.1678;7.1915,-1.2538,-.5636;-.8451,-4.0444,-1.9991;-.8065,-2.8986,-3.3542;.396,-2.7751,-2.0474; 0.000000 4.358377 0.000000 3.603902 3.661524 0.000000 5.679389 2.707332 4.002738 0.000000 6.109809 4.165759 2.751552 4.185815 0.000000 2.943306 2.695500 4.695064 4.651123 6.307378 0.000000 4.892062 5.473831 3.933298 4.100654 5.777252 5.840861 0.000000 5.748999 3.926019 2.343436 3.230633 1.367028 5.986687 4.534988 0.000000 4.154281 4.662577 2.598975 3.699378 4.590269 5.259891 1.342991 3.452890 0.000000 4.885566 3.574589 4.602905 2.305627 5.906639 4.032846 3.155558 4.831992 3.324338 0.000000 3.439452 3.572473 4.911646 4.034705 6.787939 2.306747 4.314036 6.010737 4.244793 2.354950 0.000000 6.064869 4.582032 3.704937 2.394112 4.143733 6.148427 2.681447 2.786992 2.451114 3.168000 5.119857 0.000000 6.403659 4.016961 4.343514 1.379973 4.426294 5.819342 3.618691 3.226361 3.457389 2.713100 4.850852 1.391127 0.000000 4.791070 4.124349 2.364049 2.819970 3.613272 5.377156 2.195388 2.345826 1.274142 3.253253 4.594216 1.480486 2.491014 0.000000 4.623863 3.647114 1.331377 3.137348 2.271317 5.217523 3.543659 1.275771 2.326363 4.144001 5.087061 2.541300 3.216412 1.471619 0.000000 7.190906 5.963701 4.732404 3.651922 4.975927 7.488949 3.080382 3.651448 3.197982 4.245902 6.291940 1.389627 2.389084 2.501553 3.563169 0.000000 4.235783 4.146409 1.426311 4.969124 2.389358 5.299966 5.334507 2.732070 3.992566 5.872448 6.006905 4.861273 5.407494 3.653029 2.320672 5.825018 0.000000 7.727183 5.053807 5.690366 2.374484 5.416814 6.913220 4.617455 4.296658 4.694179 3.557455 5.832181 2.421496 1.380771 3.771028 4.504636 2.780123 6.689422 0.000000 5.240661 3.745300 2.380958 4.624947 1.420060 5.539366 6.070016 2.352262 4.779851 6.048029 6.418620 4.928611 5.173727 4.069773 2.613791 5.939087 1.504486 6.311630 0.000000 8.398277 6.714192 5.993128 4.135516 5.871916 8.377992 4.205816 4.620180 4.504469 4.835962 7.085906 2.410684 2.756396 3.774202 4.756367 1.387002 7.031866 2.406065 6.953715 0.000000 8.632154 6.329085 6.393268 3.639946 6.059953 8.126836 4.857696 4.886000 5.116255 4.550952 6.887377 2.786347 2.385729 4.266732 5.136982 2.402670 7.403213 1.387791 7.112503 1.387037 0.000000 4.699573 2.370583 3.914759 1.337267 4.859534 3.566248 3.720893 3.939341 3.409139 1.317946 2.697960 2.990246 2.333300 2.967447 3.423663 4.294005 5.015950 3.368618 4.962658 4.940558 4.567878 0.000000 3.918997 1.330269 3.724207 2.328489 4.823719 2.324311 4.536299 4.224966 3.962929 2.358502 2.358927 4.077778 3.549190 3.652566 3.652770 5.447372 4.599446 4.623835 4.542433 6.209947 5.866408 1.382370 0.000000 3.181762 2.368320 4.282964 3.569261 5.905049 1.337095 4.748319 5.324895 4.318657 2.696178 1.316199 5.014094 4.648351 4.402045 4.526516 6.326650 5.182185 5.716159 5.415258 7.157865 6.896610 2.352309 1.382942 0.000000 2.694629 4.045002 5.441539 5.854620 7.380529 1.373692 6.323306 7.052088 5.845283 4.860373 2.686963 7.109620 6.921142 6.218935 6.144122 8.388571 6.035036 8.037597 6.513524 9.342097 9.186719 4.670811 3.570798 2.331684 0.000000 1.725552 4.734745 5.119368 6.358306 7.402066 2.394294 6.014439 7.064535 5.498226 5.281737 3.205854 7.182165 7.261895 6.089662 6.015974 8.376070 5.702451 8.482931 6.479773 9.463970 9.511220 5.195663 4.230428 3.070787 1.389404 0.000000 3.985108 5.012835 6.806843 6.842407 8.630110 2.379394 7.480551 8.322804 7.121619 5.737834 3.480499 8.273473 7.955761 7.489615 7.463405 9.549549 7.363619 8.964549 7.753325 10.417284 10.154723 5.638320 4.565067 3.314680 1.381889 2.404617 0.000000 4.291631 3.971777 5.006856 3.485917 6.734069 3.487497 3.503374 5.748181 3.745515 1.319481 1.321608 4.286256 4.008377 4.050181 4.873486 5.326382 6.266499 4.866086 6.638043 6.006809 5.809636 2.247646 2.641571 2.246837 4.000570 4.388528 4.774684 0.000000 2.706067 6.107394 6.291325 7.696285 8.671223 3.657767 6.959837 8.349312 6.552046 6.447726 4.276646 8.405326 8.549382 7.280710 7.257054 9.535273 6.815517 9.758895 7.699603 10.643179 10.743969 6.499416 5.585746 4.361771 2.403758 1.384948 2.782698 5.421494 0.000000 4.495135 6.324233 7.726755 8.101735 9.740388 3.644570 8.261811 9.438288 7.964769 6.827757 4.486080 9.356754 9.147681 8.487644 8.496076 10.583174 8.254794 10.182271 8.797361 11.501642 11.319971 6.859145 5.842799 4.535627 2.393111 2.769717 1.387060 5.739709 2.406360 0.000000 3.990969 6.785805 7.504500 8.472969 9.757680 4.137405 8.028922 9.448560 7.714815 7.133732 4.814044 9.412799 9.408533 8.394386 8.404909 10.574265 8.016056 10.537625 8.773297 11.601688 11.585381 7.226670 6.267343 4.955534 2.765119 2.395022 2.403542 6.016161 1.387321 1.386966 0.000000 4.700294 6.315201 4.631431 5.324087 6.851617 6.104524 1.419120 5.708832 2.266378 3.968956 4.487533 4.098007 4.985262 3.429354 4.588260 4.412817 5.982709 5.965154 6.947296 5.494575 6.183864 4.698157 5.296005 5.149854 6.279486 5.742655 7.374649 3.851279 6.447139 7.937585 7.521242 0.000000 7.267392 6.607109 4.762810 4.529838 5.207206 7.970682 3.016286 3.935777 3.135498 4.933416 6.781961 2.140926 3.372153 2.709977 3.729570 1.082467 5.820586 3.862572 6.135265 2.144079 3.383611 5.040025 6.091388 6.863564 8.766274 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0.2345270 0.0951932 0.0883906 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= 827 826 827 827 827 MxSgAt= 48 MxSgA2= 48. 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= 808 RedAO= T EigKep= 1.33D-06 NBF= 808 NBsUse= 804 1.00D-06 EigRej= 9.81D-07 NBFU= 804 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= 827 827 827 827 827 MxSgAt= 48 MxSgA2= 48. 1 -1.93782374e+00 -3.43033484e-01 8.91170936e-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 17 9 8 8 8 8 8 7 7 7 7 6 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 -0.010278192 0.002796202 -0.010279830 -0.000950309 0.011426658 0.000294159 0.010545816 -0.004255084 -0.003562699 -0.000437698 0.011860752 0.007375817 -0.006377578 0.017110951 0.000445381 -0.000544544 0.013175458 0.006009302 -0.008007363 -0.015926842 0.005439428 -0.016223052 -0.008607248 0.007288369 0.011401955 0.009697847 -0.009540979 -0.008100504 -0.008047748 0.000772840 0.009962346 -0.006845425 -0.001743153 0.000910303 -0.001229036 -0.001095715 -0.007946290 -0.004243985 -0.001440251 -0.006996023 0.008589096 0.003608163 0.000826374 -0.010502983 -0.000919090 -0.001650269 -0.001153002 -0.004818343 0.004340664 0.009672968 -0.004952063 -0.000929392 0.001254079 0.004728517 0.011737807 0.007425936 -0.000527883 -0.003695157 -0.001750916 -0.002320239 -0.003443408 -0.001571744 0.003486068 0.003716452 0.002996408 0.000402577 0.000811477 -0.005310146 0.001142234 -0.005008699 0.002576173 0.001744769 0.007891671 -0.003828408 -0.001361698 0.005106683 -0.000383338 0.001886019 0.001196366 0.001449174 0.005127192 0.000174895 -0.009781468 -0.000486380 0.001948546 -0.001821402 -0.004436067 0.003395675 -0.001272905 0.003394775 0.004139149 -0.001359173 -0.002132769 0.007233997 -0.008782190 -0.005451022 0.000756734 -0.000116480 -0.000996834 0.001047864 -0.000739450 0.000514007 -0.001755384 -0.001101626 -0.000002074 0.001462249 0.000618665 0.000481986 -0.001191496 0.000649598 -0.000455610 -0.001108821 -0.002232026 0.001057477 -0.001256417 -0.000638638 -0.000625321 -0.001094915 -0.000398846 0.000984302 -0.001474389 0.000406275 0.000462639 -0.000601677 0.000154625 -0.001022376 0.001129717 -0.000300407 0.000971931 -0.000023424 -0.001323753 -0.000421316 0.001307507 -0.000585526 -0.000556957 -0.001416923 -0.001430216 0.001408748 -0.001530138 0.001733140 -0.001606507 0.000997816 0.001946004 0.001728478 0.017110951 0.005232815 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1965.38151033342 -1965.38151743747 -0.000007104055 -1965.38151740194 0.000000035533 -1965.38151751262 -0.000000110683 -1965.38151751481 -0.000000002184 -1965.38151751598 -0.000000001171 -1965.38151751623 -0.000000000250 -1965.38151751597 0.000000000262 -1965.38151751640 -0.000000000434 -1965.38151752 9 1.958540936599e+03 -1.176049380716e+04 4.263656282965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245292571 LenY= 4244586131 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) PT365631.300S Wed May 4 17:20:19 2022 Mulliken charges: 1 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 Cl F O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.543887 -0.154632 0.081325 0.040826 0.260558 0.070020 0.208327 -0.576429 -0.319359 0.037353 0.060403 0.529484 -0.657724 0.717209 -0.629889 -0.004489 -0.204436 0.001691 -0.218444 -0.225805 -0.246474 -0.232729 -0.300962 -0.334467 -1.164522 0.651365 0.049082 -0.020305 -0.143610 -0.162987 -0.215164 -0.265276 0.160393 0.198900 0.201316 0.160819 0.199023 0.190186 0.162554 0.166514 0.166728 0.178859 0.169076 0.180803 0.168208 0.181443 0.171377 0.169978 -0.00000 -101.56478 -24.71876 -19.19895 -19.19290 -19.18314 -19.17958 -19.17875 -14.38412 -14.36726 -14.33644 -14.33497 -10.30661 -10.30473 -10.28469 -10.28461 -10.26020 -10.26018 -10.25336 -10.24997 -10.24131 -10.23481 -10.22776 -10.21400 -10.20508 -10.19502 -10.19230 -10.18916 -10.18861 -10.18803 -10.18586 -10.18495 -10.18118 -9.47958 -7.24420 -7.23439 -7.23396 -1.25863 -1.12666 -1.12571 -1.12041 -1.11240 -1.07359 -1.00946 -0.91772 -0.91443 -0.90289 -0.87610 -0.86951 -0.85208 -0.82172 -0.77936 -0.77496 -0.76078 -0.75765 -0.74889 -0.72452 -0.69664 -0.69069 -0.68012 -0.65252 -0.64023 -0.63207 -0.61163 -0.60001 -0.59075 -0.58274 -0.57478 -0.56008 -0.55353 -0.54390 -0.53342 -0.52503 -0.52096 -0.51256 -0.50373 -0.49474 -0.49221 -0.48653 -0.47943 -0.47166 -0.46687 -0.46123 -0.45121 -0.44931 -0.44586 -0.44503 -0.44363 -0.43369 -0.43287 -0.43057 -0.41817 -0.41687 -0.40972 -0.40069 -0.39638 -0.38902 -0.38521 -0.38208 -0.37705 -0.36952 -0.36792 -0.36015 -0.35470 -0.34723 -0.33942 -0.33723 -0.32770 -0.30658 -0.30289 -0.29598 -0.29243 -0.28353 -0.27585 -0.26933 -0.26679 -0.25919 -0.25673 -0.24130 -0.06333 -0.04571 -0.04372 -0.03116 -0.02775 -0.02445 -0.01755 -0.00235 0.00386 0.01039 0.01266 0.01990 0.02477 0.02553 0.02845 0.02994 0.03598 0.03938 0.04108 0.04515 0.04748 0.05186 0.05517 0.05670 0.05867 0.05944 0.06488 0.06749 0.06814 0.07037 0.07475 0.07806 0.08498 0.08637 0.08804 0.09045 0.09299 0.09778 0.10222 0.10365 0.10825 0.10913 0.11390 0.11573 0.11625 0.11769 0.12223 0.12387 0.12562 0.12860 0.13049 0.13544 0.13646 0.13811 0.13894 0.13948 0.14362 0.14788 0.15144 0.15319 0.15469 0.16068 0.16199 0.16411 0.16617 0.16824 0.17091 0.17473 0.17652 0.17732 0.17829 0.18214 0.18473 0.18680 0.18839 0.19161 0.19333 0.19434 0.19511 0.19733 0.19890 0.19963 0.20365 0.20516 0.20680 0.21104 0.21213 0.21257 0.21464 0.21694 0.21995 0.22251 0.22491 0.22529 0.22878 0.23175 0.23420 0.23698 0.23767 0.23958 0.24414 0.24624 0.24679 0.24928 0.25067 0.25277 0.25601 0.25858 0.26001 0.26119 0.26561 0.26824 0.26930 0.27381 0.27489 0.27633 0.27864 0.27954 0.28369 0.28797 0.29029 0.29280 0.29716 0.29972 0.30135 0.30390 0.30762 0.31029 0.31472 0.31562 0.32151 0.32306 0.32382 0.32717 0.33139 0.33736 0.34105 0.34236 0.34318 0.34516 0.34801 0.34938 0.35095 0.35437 0.35786 0.35936 0.36133 0.36452 0.37066 0.37242 0.37422 0.37568 0.37952 0.38553 0.39263 0.39385 0.39694 0.40446 0.40666 0.40882 0.41457 0.41914 0.42759 0.43183 0.43699 0.44074 0.44250 0.44805 0.45599 0.46069 0.46645 0.46949 0.47510 0.47760 0.48365 0.48885 0.49125 0.50233 0.50536 0.50749 0.51184 0.52370 0.52675 0.52877 0.53350 0.53712 0.54163 0.54629 0.54881 0.54927 0.55445 0.55675 0.56086 0.56586 0.56933 0.57272 0.57854 0.58155 0.58402 0.58598 0.58821 0.59508 0.59862 0.59989 0.60656 0.60784 0.61953 0.62393 0.63105 0.63488 0.64271 0.64505 0.65361 0.66052 0.66348 0.66944 0.67072 0.67644 0.68132 0.68573 0.68663 0.68870 0.69291 0.70015 0.70209 0.70573 0.70834 0.70864 0.71297 0.71982 0.72376 0.72484 0.73551 0.73944 0.74220 0.74640 0.75354 0.75752 0.76061 0.76567 0.76882 0.76944 0.77883 0.78608 0.78724 0.80071 0.80084 0.81026 0.81490 0.81684 0.82144 0.82926 0.83562 0.83693 0.84437 0.84757 0.85134 0.85603 0.86248 0.86470 0.87132 0.87368 0.88616 0.89056 0.89683 0.90319 0.90608 0.91743 0.92268 0.92606 0.92919 0.93227 0.93750 0.94298 0.94617 0.96388 0.96859 0.96993 0.97777 0.98079 0.98506 0.99239 1.00554 1.00632 1.01250 1.01898 1.02114 1.02730 1.03049 1.03364 1.03794 1.04225 1.04523 1.04869 1.06047 1.06640 1.07013 1.07340 1.08220 1.08541 1.09298 1.09916 1.10544 1.11167 1.11675 1.12134 1.12777 1.13183 1.13623 1.14237 1.15107 1.15764 1.16871 1.17776 1.18274 1.18535 1.19006 1.19740 1.20066 1.20631 1.21676 1.23357 1.23999 1.24292 1.25652 1.27204 1.27764 1.28501 1.29786 1.30433 1.31190 1.32745 1.33211 1.33246 1.34378 1.35816 1.37226 1.37784 1.39082 1.39751 1.39968 1.41982 1.42696 1.43794 1.44212 1.44686 1.45421 1.46173 1.46572 1.47942 1.48151 1.49003 1.49907 1.50686 1.50996 1.51544 1.52451 1.53027 1.53525 1.54159 1.54796 1.55597 1.56306 1.56615 1.56949 1.57438 1.57960 1.58266 1.58819 1.59671 1.59844 1.60354 1.61173 1.61694 1.62539 1.63695 1.63842 1.64679 1.64973 1.65429 1.66204 1.66665 1.67288 1.68342 1.68526 1.68683 1.69782 1.70350 1.70917 1.71789 1.71963 1.73208 1.73811 1.74141 1.74521 1.75322 1.75742 1.76133 1.77185 1.78126 1.78609 1.79113 1.79856 1.81346 1.81752 1.83893 1.84634 1.85101 1.85739 1.86771 1.87703 1.88122 1.88827 1.89546 1.90119 1.90917 1.91352 1.91442 1.92844 1.93217 1.93464 1.94475 1.94888 1.95443 1.96087 1.96247 1.96909 1.97450 1.97981 1.98591 1.98907 2.00331 2.01888 2.02374 2.03208 2.03587 2.03915 2.04354 2.05122 2.05464 2.06020 2.07458 2.09407 2.10002 2.14307 2.14462 2.15188 2.16092 2.17830 2.18389 2.19405 2.20543 2.21918 2.22266 2.22906 2.24035 2.24593 2.25926 2.26671 2.28397 2.29342 2.29932 2.30399 2.31541 2.32455 2.32815 2.33941 2.34870 2.35734 2.37929 2.38729 2.40008 2.40758 2.42015 2.42441 2.43573 2.45735 2.46686 2.48404 2.49421 2.50296 2.51282 2.51865 2.52990 2.54796 2.55416 2.55878 2.57203 2.58235 2.58775 2.59800 2.60395 2.61827 2.63180 2.65273 2.66800 2.67400 2.68764 2.69308 2.69601 2.69777 2.71178 2.71649 2.72735 2.73098 2.73708 2.74494 2.75452 2.75576 2.76404 2.76809 2.77708 2.78113 2.78630 2.79709 2.80432 2.80535 2.80708 2.81211 2.81663 2.82514 2.83110 2.83686 2.84706 2.85093 2.85697 2.86178 2.86903 2.88068 2.88308 2.89591 2.90225 2.90731 2.91129 2.92240 2.93775 2.95127 2.97779 2.98865 3.00095 3.01876 3.03714 3.04472 3.04733 3.05451 3.05985 3.08713 3.09344 3.10110 3.10937 3.11161 3.12077 3.13329 3.15174 3.15709 3.16082 3.17056 3.17920 3.20224 3.21590 3.21855 3.23627 3.24779 3.26810 3.29612 3.30491 3.31835 3.33560 3.33901 3.35797 3.35888 3.37914 3.39123 3.41319 3.42432 3.42912 3.46226 3.47073 3.52797 3.53006 3.55060 3.55367 3.58997 3.61577 3.63625 3.64135 3.68323 3.70498 3.75150 3.77505 3.77670 3.80034 3.82187 3.82777 3.83178 3.83831 3.85275 3.88076 3.89555 3.95084 3.97840 3.99283 4.00373 4.00829 4.01521 4.02149 4.03025 4.03880 4.04315 4.04690 4.07119 4.08810 4.11004 4.12808 4.13849 4.16048 4.17840 4.21135 4.23542 4.30036 4.31858 4.38053 4.40825 4.44929 4.56410 4.68344 4.76135 4.82394 4.83027 4.84664 4.94371 5.06324 5.07245 5.10613 5.15367 5.20857 5.29647 5.37750 5.45402 5.47597 5.48493 5.48771 5.67462 5.80879 5.82635 5.83507 5.96975 6.40923 6.49577 6.82142 9.88666 23.52685 23.61776 23.67454 23.83912 23.87827 23.89974 23.91236 23.92119 23.93433 23.93743 23.94651 23.95239 23.96269 24.00612 24.03144 24.03883 24.07969 24.08231 24.10231 24.17432 24.18870 26.08005 26.37430 26.86015 35.57620 35.60759 35.64257 35.68983 49.91941 49.92836 49.95127 49.95625 49.98391 66.82466 215.89580 1-A. Mulliken charges: 1 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 Cl F O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.548832 -0.151895 0.078688 0.022383 0.201276 0.058689 0.154310 -0.505674 -0.273168 0.028248 0.057597 0.517454 -0.684129 0.712249 -0.641353 0.013348 -0.202327 -0.010248 -0.211421 -0.246635 -0.260479 -0.124874 -0.349204 -0.304006 -1.258617 0.710483 0.067146 -0.043364 -0.136272 -0.172042 -0.207302 -0.268158 0.165579 0.203416 0.204987 0.163909 0.202624 0.196095 0.165245 0.169631 0.170069 0.182020 0.172011 0.185230 0.171087 0.182532 0.173401 0.172629 -0.00000 -2.12369965e+00 -6.18819831e-01 7.04920983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3979 -1.5729 1.7917 5.9010 -161.0839 -175.2538 -177.0813 -10.5400 3.6152 2.9989 10.0558 -4.1141 -5.9416 -10.5400 3.6152 2.9989 -151.6220 95.3940 20.4542 -19.6852 -121.0821 9.0902 -6.2932 -26.9825 20.1989 10.2309 -9729.6622 -3017.3186 -2158.3948 -162.3931 0.5008 -77.3725 -44.8040 18.8942 -53.4284 -2690.9462 -2114.0565 -883.6253 138.6551 16.5519 -13.1545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6936,.1193,-1.7119;.2626,1.8232,1.6299;-.5796,1.5639,-1.7783;-1.9693,.2685,1.7108;-2.3766,3.4906,-.9179;2.6759,.6584,1.2435;-1.654,-2.2759,-1.5986;-2.6827,2.1235,-.8447;-1.3519,-.9468,-1.7912;-.6675,-1.6513,1.4783;1.6895,-1.4551,1.2311;-3.1979,-.5694,-.2022;-3.0947,-.3773,1.1785;-2.0974,-.1494,-1.1123;-1.7852,1.2919,-1.2493;-4.3552,-1.173,-.6994;-.3423,2.9604,-2.0772;-4.1087,-.7421,2.0487;-.9676,3.7894,-.9849;-5.3852,-1.5453,.1609;-5.2643,-1.3262,1.5327;-.7637,-.3291,1.5762;.3604,.4852,1.5421;1.5863,-.1364,1.3387;3.8641,.1094,.7593;4.0263,-.1529,-.6021;4.9135,-.0897,1.6447;.5544,-2.1497,1.3123;5.2437,-.63,-1.0771;6.1352,-.5612,1.17;6.2973,-.833,-.1876;-.6939,-3.0943,-2.2883;-4.4474,-1.3349,-1.7668;.7392,3.0819,-2.1184;-.784,3.1876,-3.0504;-3.9826,-.57,3.1107;-.9012,4.8564,-1.1966;-.5079,3.5669,-.0176;-6.282,-2.0027,-.2408;-6.0646,-1.614,2.2048;4.7556,.1265,2.6946;5.3628,-.8344,-2.1339;6.9549,-.7176,1.8611;.6356,-3.2273,1.2294;7.2447,-1.2021,-.5625;-.9858,-4.1214,-2.0693;-.7375,-2.9116,-3.3654;.3143,-2.9012,-1.9131; Optimization fluoxastrobin_Z CONF3 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 35 19 16 16 16 16 16 14 14 14 14 12 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 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 0 0 0 0 0 2 2 2 2 0 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 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_Z/octanol/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 14 16 16 17 17 17 18 18 19 19 20 20 21 22 23 25 25 26 27 27 28 29 29 30 30 31 32 32 32 26 23 15 17 13 22 8 19 24 25 9 32 15 14 22 28 24 28 13 14 16 18 15 20 33 19 34 35 21 36 37 38 21 39 40 23 24 26 27 29 30 41 44 31 42 31 43 45 46 47 48 1.7555 1.3445 1.3444 1.4477 1.4024 1.3523 1.403 1.4418 1.3521 1.3957 1.3765 1.4378 1.2887 1.2855 1.3293 1.33 1.327 1.3332 1.3979 1.4885 1.3967 1.3851 1.4812 1.3928 1.0835 1.5071 1.0891 1.0927 1.3939 1.0832 1.0898 1.0938 1.3945 1.0839 1.0839 1.3884 1.3895 1.3958 1.3874 1.3912 1.3929 1.0834 1.0839 1.3937 1.0829 1.394 1.0835 1.0837 1.0901 1.0933 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 13 8 24 9 5 7 22 24 13 13 14 4 4 12 9 9 12 3 3 8 12 12 20 3 3 3 19 19 34 13 13 21 5 5 5 17 17 37 16 16 21 18 18 20 4 4 10 2 2 22 6 6 11 6 6 26 1 1 25 25 25 30 10 10 11 26 26 31 27 27 31 29 29 30 7 7 7 46 46 47 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 17 22 19 25 32 15 14 28 28 14 16 16 12 18 18 12 15 15 8 14 14 20 33 33 19 34 35 34 35 35 21 36 36 17 37 38 37 38 38 21 39 39 20 40 40 10 23 23 22 24 24 11 23 23 26 27 27 25 29 29 30 41 41 11 44 44 31 42 42 31 43 43 30 45 45 46 47 48 47 48 48 115.0488 118.3002 114.6825 118.6344 109.628 117.4158 113.4327 116.6414 116.5228 120.7001 118.1754 121.1229 119.8274 118.0545 122.0262 125.2188 115.624 119.1414 128.1402 114.9817 116.8758 120.5576 119.0599 120.3764 108.2363 106.1503 108.5524 112.2211 111.3135 110.151 118.9977 119.2661 121.7359 108.977 105.7522 109.1144 111.8671 110.7669 110.2026 120.1062 119.7198 120.1737 120.1226 119.5985 120.2779 120.7603 117.712 121.5276 121.5439 121.2639 117.0982 121.0511 117.277 121.67 120.7468 118.6167 120.5045 119.9499 120.106 119.9441 119.6335 118.6568 121.7096 126.4804 116.8 116.7187 119.5694 119.6155 120.8145 119.991 119.6714 120.3374 120.3545 119.3155 120.3298 105.1377 110.5378 110.5332 110.1658 110.151 110.2102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 15 15 15 22 22 13 13 19 8 8 8 25 25 24 24 32 9 9 9 5 5 7 7 28 28 22 22 28 28 24 24 14 14 16 16 13 13 16 16 13 13 14 14 4 4 12 12 9 9 12 12 12 12 33 33 3 3 3 34 34 34 35 35 35 13 13 36 36 16 16 39 39 4 4 10 10 2 2 22 22 6 6 27 27 6 6 26 26 1 1 25 25 25 25 41 41 26 26 42 42 27 27 43 43 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 15 15 17 17 17 13 13 22 22 8 19 19 19 24 24 25 25 9 32 32 32 15 15 14 14 22 22 28 28 24 24 28 28 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 8 14 19 34 35 12 18 10 23 15 17 37 38 11 23 26 27 14 46 47 48 3 14 12 15 4 23 11 44 6 23 10 44 4 18 4 18 9 15 9 15 20 33 20 33 21 36 21 36 3 8 3 8 21 39 21 39 5 37 38 5 37 38 5 37 38 20 40 20 40 18 40 18 40 2 24 2 24 6 11 6 11 1 29 1 29 30 41 30 41 31 42 31 42 31 43 31 43 30 45 30 45 29 45 29 45 -8.3859 172.186 37.953 158.6139 -82.9943 -64.487 118.9258 -27.6226 152.2706 -20.8584 50.7667 171.1796 -70.2976 13.0728 -166.4337 75.1615 -108.9944 -174.4005 178.7076 -62.4293 59.8644 -1.9918 177.4271 -0.4386 178.0948 178.2323 -1.6568 -0.1903 -179.8307 -178.7036 0.7811 0.6281 -179.7312 2.7227 179.17 -177.7232 -1.2759 112.5708 -65.9153 -66.9701 114.5439 1.3028 -179.5926 -179.145 -0.0404 176.9087 -3.3056 0.401 -179.8132 -16.1438 164.3605 162.4845 -17.0112 -0.4818 179.3224 -179.5745 0.2296 -58.34 -174.9136 61.7087 -175.1457 68.2807 -55.097 60.8785 -55.695 -179.0727 0.463 -179.9031 -179.3172 0.3166 -0.4223 179.9464 179.7745 0.1432 -0.4572 -176.9734 179.4351 2.9189 0.5156 -178.9877 177.0422 -2.4611 -3.6272 176.3979 -179.3927 0.6324 -176.1782 3.9487 -0.3236 179.8033 179.5439 -0.1534 -0.4812 179.8215 -0.1303 -179.9534 179.7388 -0.0843 0.0299 -179.8298 179.7234 -0.1363 0.2776 -179.8641 -179.9005 -0.0422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00319 0.00379 0.00420 0.00474 0.00780 0.00938 0.01135 0.01586 0.01709 0.01756 0.01777 0.01819 0.01867 0.01932 0.02037 0.02138 0.02200 0.02316 0.02362 0.02400 0.02448 0.02454 0.02489 0.02521 0.02672 0.02815 0.02840 0.02880 0.02911 0.02999 0.03100 0.03393 0.04201 0.04354 0.04483 0.04574 0.05206 0.05699 0.05930 0.06744 0.07037 0.08316 0.08365 0.08520 0.09534 0.09705 0.10154 0.10734 0.10773 0.11225 0.11267 0.11295 0.12032 0.12140 0.12158 0.12274 0.12821 0.12906 0.13341 0.15337 0.16953 0.17411 0.17831 0.17863 0.18150 0.18614 0.18721 0.19139 0.19245 0.19353 0.19776 0.19996 0.20165 0.20523 0.20940 0.21108 0.21481 0.22853 0.23229 0.23441 0.23987 0.24681 0.25245 0.25304 0.25700 0.26662 0.27037 0.27925 0.28592 0.29126 0.30637 0.31667 0.32308 0.33274 0.33366 0.33658 0.33770 0.33808 0.34160 0.34459 0.34590 0.34894 0.35064 0.35624 0.35705 0.35806 0.35814 0.35887 0.35961 0.36052 0.36095 0.36141 0.36425 0.37224 0.38506 0.39517 0.40240 0.41110 0.41780 0.41879 0.42572 0.43929 0.45143 0.45693 0.46617 0.46667 0.46840 0.47762 0.50096 0.50394 0.50864 0.51913 0.53269 0.53960 0.58996 0.59547 0.70031 0.71204 Angle between quadratic step and forces= 73.61 degrees. 1 2 0.00038221 0.00000014 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.31746 2.54068 2.54049 2.73581 2.65024 2.55543 2.65121 2.72467 2.55508 2.63749 2.60130 2.71703 2.43525 2.42927 2.51199 2.51337 2.50772 2.51935 2.64161 2.81283 2.63946 2.61746 2.79898 2.63192 2.04750 2.84803 2.05802 2.06484 2.63408 2.04701 2.05949 2.06707 2.63516 2.04821 2.04834 2.62379 2.62569 2.63774 2.62183 2.62895 2.63221 2.04737 2.04828 2.63375 2.04639 2.63422 2.04757 2.04797 2.05993 2.06596 2.06541 2.00798 2.06473 2.00159 2.07056 1.91337 2.04929 1.97977 2.03578 2.03371 2.10661 2.06255 2.11399 2.09138 2.06044 2.12976 2.18548 2.01802 2.07941 2.23647 2.00681 2.03987 2.10413 2.07799 2.10097 1.88908 1.85267 1.89460 1.95863 1.94279 1.92250 2.07690 2.08159 2.12469 1.90201 1.84572 1.90441 1.95245 1.93325 1.92340 2.09625 2.08950 2.09743 2.09654 2.08739 2.09924 2.10766 2.05446 2.12106 2.12134 2.11645 2.04375 2.11274 2.04687 2.12354 2.10743 2.07025 2.10320 2.09352 2.09624 2.09342 2.08800 2.07095 2.12423 2.20750 2.03854 2.03713 2.08688 2.08768 2.10861 2.09424 2.08866 2.10028 2.10058 2.08245 2.10015 1.83500 1.92925 1.92917 1.92276 1.92250 1.92353 -0.14636 3.00521 0.66240 2.76833 -1.44852 -1.12551 2.07565 -0.48211 2.65762 -0.36405 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2.63944 2.61745 2.79899 2.63193 2.04750 2.84804 2.05801 2.06484 2.63409 2.04701 2.05948 2.06708 2.63515 2.04821 2.04834 2.62381 2.62565 2.63776 2.62183 2.62895 2.63221 2.04738 2.04828 2.63375 2.04640 2.63422 2.04757 2.04797 2.05993 2.06598 2.06541 2.00802 2.06471 2.00152 2.07057 1.91338 2.04923 1.97976 2.03577 2.03369 2.10657 2.06256 2.11403 2.09134 2.06048 2.12976 2.18548 2.01801 2.07942 2.23649 2.00680 2.03985 2.10412 2.07799 2.10097 1.88906 1.85266 1.89459 1.95869 1.94276 1.92250 2.07689 2.08159 2.12469 1.90197 1.84576 1.90442 1.95249 1.93323 1.92336 2.09625 2.08951 2.09742 2.09654 2.08739 2.09924 2.10768 2.05445 2.12105 2.12132 2.11647 2.04375 2.11272 2.04688 2.12355 2.10744 2.07025 2.10319 2.09353 2.09625 2.09341 2.08801 2.07094 2.12424 2.20751 2.03853 2.03713 2.08689 2.08766 2.10862 2.09424 2.08865 2.10029 2.10058 2.08245 2.10016 1.83500 1.92926 1.92919 1.92275 1.92249 1.92352 -0.14615 3.00544 0.66218 2.76817 -1.44870 -1.12592 2.07526 -0.48184 2.65782 -0.36441 0.88639 2.98804 -1.22655 0.22866 -2.90431 1.31147 -1.90267 -3.04393 3.11825 -1.09038 1.04405 -0.03467 3.09676 -0.00758 3.10838 3.11062 -0.02896 -0.00322 -3.13875 -3.11895 0.01364 0.01088 -3.13677 0.04763 3.12719 -3.10181 -0.02225 1.96458 -1.15056 -1.16894 1.99911 0.02272 -3.13448 -3.12676 -0.00077 3.08761 -0.05771 0.00700 -3.13832 -0.28179 2.86862 2.83583 -0.29695 -0.00841 3.12979 -3.13418 0.00401 -1.01827 -3.05290 1.07696 -3.05692 1.19163 -0.96169 1.06245 -0.97218 -3.12550 0.00807 -3.13990 -3.12971 0.00551 -0.00736 3.14065 3.13765 0.00248 -0.00794 -3.08871 3.13170 0.05093 0.00904 -3.12387 3.09000 -0.04292 -0.06326 3.07872 -3.13093 0.01105 -3.07488 0.06893 -0.00566 3.13815 3.13358 -0.00273 -0.00841 3.13847 -0.00228 -3.14080 3.13703 -0.00149 0.00052 -3.13863 3.13676 -0.00239 0.00486 -3.13921 -3.13983 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001564 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.529720e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 14 16 16 17 17 17 18 18 19 19 20 20 21 22 23 25 25 26 27 27 28 29 29 30 30 31 32 32 32 26 23 15 17 13 22 8 19 24 25 9 32 15 14 22 28 24 28 13 14 16 18 15 20 33 19 34 35 21 36 37 38 21 39 40 23 24 26 27 29 30 41 44 31 42 31 43 45 46 47 48 1.7555 1.3445 1.3444 1.4477 1.4024 1.3523 1.403 1.4418 1.3521 1.3957 1.3765 1.4378 1.2887 1.2855 1.3293 1.33 1.327 1.3332 1.3979 1.4885 1.3967 1.3851 1.4812 1.3928 1.0835 1.5071 1.0891 1.0927 1.3939 1.0832 1.0898 1.0938 1.3945 1.0839 1.0839 1.3884 1.3895 1.3958 1.3874 1.3912 1.3929 1.0834 1.0839 1.3937 1.0829 1.394 1.0835 1.0837 1.0901 1.0933 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 13 8 24 9 5 7 22 24 13 13 14 4 4 12 9 9 12 3 3 8 12 12 20 3 3 3 19 19 34 13 13 21 5 5 5 17 17 37 16 16 21 18 18 20 4 4 10 2 2 22 6 6 11 6 6 26 1 1 25 25 25 30 10 10 11 26 26 31 27 27 31 29 29 30 7 7 7 46 46 47 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 17 22 19 25 32 15 14 28 28 14 16 16 12 18 18 12 15 15 8 14 14 20 33 33 19 34 35 34 35 35 21 36 36 17 37 38 37 38 38 21 39 39 20 40 40 10 23 23 22 24 24 11 23 23 26 27 27 25 29 29 30 41 41 11 44 44 31 42 42 31 43 43 30 45 45 46 47 48 47 48 48 115.0488 118.3002 114.6825 118.6344 109.628 117.4158 113.4327 116.6414 116.5228 120.7001 118.1754 121.1229 119.8274 118.0545 122.0262 125.2188 115.624 119.1414 128.1402 114.9817 116.8758 120.5576 119.0599 120.3764 108.2363 106.1503 108.5524 112.2211 111.3135 110.151 118.9977 119.2661 121.7359 108.977 105.7522 109.1144 111.8671 110.7669 110.2026 120.1062 119.7198 120.1737 120.1226 119.5985 120.2779 120.7603 117.712 121.5276 121.5439 121.2639 117.0982 121.0511 117.277 121.67 120.7468 118.6167 120.5045 119.9499 120.106 119.9441 119.6335 118.6568 121.7096 126.4804 116.8 116.7187 119.5694 119.6155 120.8145 119.991 119.6714 120.3374 120.3545 119.3155 120.3298 105.1377 110.5378 110.5332 110.1658 110.151 110.2102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 15 22 22 13 13 19 8 8 8 25 25 24 24 32 9 9 9 5 5 7 7 28 28 22 22 28 28 24 24 14 14 16 16 13 13 16 16 13 13 14 14 4 4 12 12 9 9 12 12 12 12 33 33 3 3 3 34 34 34 35 35 35 13 13 36 36 16 16 39 39 4 4 10 10 2 2 22 22 6 6 27 27 6 6 26 26 1 1 25 25 25 25 41 41 26 26 42 42 27 27 43 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 15 15 17 17 17 13 13 22 22 8 19 19 19 24 24 25 25 9 32 32 32 15 15 14 14 22 22 28 28 24 24 28 28 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 8 14 19 34 35 12 18 10 23 15 17 37 38 11 23 26 27 14 46 47 48 3 14 12 15 4 23 11 44 6 23 10 44 4 18 4 18 9 15 9 15 20 33 20 33 21 36 21 36 3 8 3 8 21 39 21 39 5 37 38 5 37 38 5 37 38 20 40 20 40 18 40 18 40 2 24 2 24 6 11 6 11 1 29 1 29 30 41 30 41 31 42 31 42 31 43 31 43 30 45 30 45 29 45 29 -8.3859 172.186 37.953 158.6139 -82.9943 -64.487 118.9258 -27.6226 152.2706 -20.8584 50.7667 171.1796 -70.2976 13.0728 -166.4337 75.1615 -108.9944 -174.4005 178.7076 -62.4293 59.8644 -1.9918 177.4271 -0.4386 178.0948 178.2323 -1.6568 -0.1903 -179.8307 -178.7036 0.7811 0.6281 -179.7312 2.7227 179.17 -177.7232 -1.2759 112.5708 -65.9153 -66.9701 114.5439 1.3028 -179.5926 -179.145 -0.0404 176.9087 -3.3056 0.401 -179.8132 -16.1438 164.3605 162.4845 -17.0112 -0.4818 179.3224 -179.5745 0.2296 -58.34 -174.9136 61.7087 -175.1457 68.2807 -55.097 60.8785 -55.695 -179.0727 0.463 -179.9031 -179.3172 0.3166 -0.4223 179.9464 179.7745 0.1432 -0.4572 -176.9734 179.4351 2.9189 0.5156 -178.9877 177.0422 -2.4611 -3.6272 176.3979 -179.3927 0.6324 -176.1782 3.9487 -0.3236 179.8033 179.5439 -0.1534 -0.4812 179.8215 -0.1303 -179.9534 179.7388 -0.0843 0.0299 -179.8298 179.7234 -0.1363 0.2776 -179.8641 -179.9005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 840 A 808 A 808 1297 840 118 118 3572.9694852825 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 -0.0582987725 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.469992 0.000000 3.578418 3.520171 0.000000 5.786163 2.721156 3.972741 0.000000 6.140311 4.029426 2.771605 4.178246 0.000000 3.004293 2.707389 4.533099 4.684843 6.182250 0.000000 4.965040 5.558667 3.991334 4.186334 5.851348 5.952828 0.000000 5.802906 3.858487 2.368104 3.237275 1.402960 5.934741 4.580475 0.000000 4.184341 4.688583 2.626829 3.757922 4.637187 5.292364 1.376546 3.477563 0.000000 4.960783 3.599998 4.577162 2.331174 5.924701 4.070375 3.291024 4.868871 3.413850 0.000000 3.485456 3.597513 4.828988 4.072741 6.753586 2.332403 4.456468 6.019182 4.317698 2.377977 0.000000 6.120740 4.588656 3.727002 2.423044 4.203636 6.172442 2.691767 2.815936 2.464782 3.224553 5.169653 0.000000 6.488880 4.039421 4.340138 1.402449 4.457780 5.863112 3.659585 3.242980 3.490132 2.757543 4.904300 1.397878 0.000000 4.835895 4.120696 2.383913 2.856695 3.655951 5.383952 2.225948 2.362253 1.285516 3.318338 4.640768 1.488487 2.508837 0.000000 4.652851 3.572872 1.344368 3.137440 2.300855 5.149473 3.587261 1.288681 2.343765 4.165561 5.076626 2.560591 3.224236 1.481155 0.000000 7.237465 5.977158 4.786455 3.685045 5.070754 7.520978 3.053051 3.699338 3.203616 4.309328 6.351715 1.396740 2.397657 2.513101 3.603224 0.000000 4.173980 3.924433 1.447726 4.923627 2.400735 5.043356 5.419282 2.774404 4.045661 5.832246 5.879575 4.912197 5.414426 3.699045 2.356121 5.923454 0.000000 7.820202 5.085654 5.693696 2.390096 5.451338 6.974226 4.656275 4.314681 4.731487 3.604688 5.898740 2.434365 1.385101 3.793195 4.518080 2.792620 6.702066 0.000000 5.234804 3.495180 2.394342 4.546060 1.441833 5.295657 6.134786 2.395122 4.819686 5.979856 6.282956 4.958411 5.154270 4.099672 2.641181 6.015230 1.507110 6.293152 0.000000 8.458502 6.738084 6.043339 4.166593 5.964573 8.426732 4.189496 4.666290 4.520750 4.899385 7.155760 2.422530 2.765195 3.791977 4.795692 1.392752 7.123335 2.416282 7.020463 0.000000 8.714730 6.361976 6.423619 3.664999 6.127557 8.189588 4.872563 4.921093 5.147840 4.608658 6.961531 2.802350 2.394440 4.290736 5.167121 2.415091 7.458809 1.393896 7.139330 1.394465 0.000000 4.792259 2.385066 3.856117 1.352278 4.838601 3.593974 3.829085 3.944359 3.473713 1.329285 2.721203 3.024188 2.365110 3.006465 3.413908 4.334643 4.934129 3.403320 4.854162 4.984013 4.609953 0.000000 4.020786 1.344469 3.615544 2.345780 4.751357 2.341085 4.641715 4.200129 4.011657 2.371707 2.372281 4.100760 3.579580 3.672795 3.612032 5.478199 4.440723 4.662104 4.366639 6.248393 5.909193 1.388447 0.000000 3.255426 2.382682 4.159005 3.597822 5.826822 1.352088 4.868718 5.300772 4.368690 2.719117 1.327027 5.044809 4.689854 4.424584 4.483860 6.366250 4.997792 5.770896 5.228169 7.209278 6.955854 2.369793 1.389454 0.000000 2.734393 4.082460 5.319876 5.912641 7.293296 1.395702 6.457472 7.034922 5.901429 4.914501 2.720155 7.159428 6.988375 6.253777 6.111303 8.445668 5.819595 8.121155 6.319078 9.415228 9.272970 4.719800 3.609760 2.363220 0.000000 1.755522 4.801280 5.054186 6.440035 7.373727 2.426584 6.145446 7.088825 5.564989 5.348363 3.243036 7.247256 7.343660 6.144957 6.023309 8.443919 5.563539 8.576247 6.373978 9.544546 9.604716 5.265006 4.294633 3.117809 1.395832 0.000000 4.029727 5.029007 6.680212 6.892443 8.516527 2.393277 7.644051 8.294444 7.196902 5.797756 3.525614 8.332870 8.026906 7.533800 7.426822 9.621731 7.125945 9.054776 7.519996 10.506427 10.253316 5.682707 4.590445 3.341641 1.387412 2.416467 0.000000 4.344013 3.996196 4.962700 3.517865 6.736291 3.520046 3.656082 5.778506 3.835740 1.330020 1.333180 4.344096 4.058925 4.112417 4.886789 5.394924 6.197251 4.926241 6.547258 6.080351 5.880865 2.263072 2.651933 2.262393 4.045145 4.439178 4.832784 0.000000 2.732638 6.177209 6.262210 7.785056 8.664507 3.693172 7.110535 8.394260 6.641678 6.520399 4.317593 8.487054 8.641788 7.356934 7.288981 9.621667 6.715225 9.861581 7.623671 10.739893 10.849680 6.574183 5.652538 4.410987 2.412945 1.391181 2.794556 5.478011 0.000000 4.540161 6.354913 7.635216 8.164769 9.655425 3.668787 8.442583 9.435140 8.060612 6.896346 4.535105 9.433442 9.231693 8.553037 8.486485 10.673194 8.056294 10.283073 8.603602 11.606332 11.430925 6.914754 5.880644 4.571837 2.403369 2.784687 1.392906 5.804165 2.418511 0.000000 4.026970 6.839280 7.454243 8.552919 9.719158 4.169748 8.203394 9.476902 7.816227 7.207784 4.861210 9.498816 9.501672 8.473059 8.424290 10.670138 7.876769 10.643887 8.647573 11.709367 11.699273 7.295331 6.322639 5.000797 2.775708 2.406548 2.413394 6.079758 1.393723 1.393967 0.000000 4.704775 6.359933 4.687450 5.378447 6.933312 6.157336 1.437792 5.767516 2.300390 4.033658 4.555676 4.122716 5.016422 3.467705 4.637813 4.429512 6.068603 6.000260 7.011371 5.514229 6.214128 4.752414 5.347570 5.206092 6.350365 5.811731 7.479324 3.926269 6.541831 8.063095 7.642211 0.000000 7.287763 6.610150 4.833557 4.561264 5.319281 7.985990 2.952377 3.990557 3.119846 4.991810 6.831002 2.143589 3.379585 2.712182 3.775588 1.083488 5.949636 3.876094 6.243286 2.154037 3.399185 5.075057 6.113586 6.890930 8.806121 8.634647 10.040688 5.929820 9.741136 11.009723 10.871643 4.178009 0.000000 3.572377 3.982612 2.039381 5.469348 3.364015 4.574559 5.890945 3.775003 4.550793 6.108855 5.718951 5.701265 6.126561 4.415912 3.214336 6.787545 1.089057 7.449169 2.167687 8.007169 8.294889 5.248214 4.504020 4.798620 5.184794 4.854675 6.453301 6.258863 5.928966 7.294027 7.067240 6.342539 6.821456 0.000000 4.826962 4.986159 2.072787 5.709190 2.678820 6.066723 5.719610 3.098873 4.359012 6.628533 6.782597 5.296605 5.994329 4.076426 2.799973 6.107025 1.092665 7.245512 2.159260 7.340583 7.839241 5.811442 5.450148 5.994275 6.752322 6.347570 8.077517 7.022185 7.402729 8.929752 8.631576 6.328561 5.959957 1.788810 0.000000 8.264654 5.093267 6.327415 2.591582 5.941173 7.023545 5.523611 4.958760 5.575986 3.850181 6.040552 3.404619 2.135151 4.643755 5.225453 3.875529 7.254654 1.083232 6.698386 3.408805 2.169050 3.574060 4.736561 5.860032 8.219581 8.837491 9.028867 5.129702 10.132437 10.302213 10.799192 6.807132 4.958947 7.935712 7.893679 0.000000 5.968982 4.306228 3.358930 5.535569 2.029730 6.030976 7.183186 3.281285 5.850977 7.039888 7.241569 5.975206 6.151812 5.147510 3.672865 6.966470 2.163940 7.222443 1.089836 7.932910 8.044348 5.881914 5.310377 6.127300 7.004875 7.051721 8.145433 7.582799 8.238616 9.190360 9.230644 8.028003 7.157730 2.586464 2.497111 7.582470 0.000000 5.000601 2.519555 2.667726 4.000277 2.075638 4.492850 6.160429 2.738124 4.922494 5.430694 5.622061 4.937502 4.866107 4.187592 2.885148 6.142746 2.153352 5.983551 1.093847 7.067839 6.997852 4.217144 3.561406 4.465369 5.627817 5.893801 6.747253 5.964563 7.198396 7.910891 8.105373 7.040012 6.527366 2.490757 3.068873 6.242890 1.790981 0.000000 9.339623 7.808180 6.899444 5.250356 6.774042 9.461919 4.830778 5.508600 5.274936 5.882281 8.124667 3.401092 3.849055 4.658825 5.665051 2.147386 7.955215 3.399130 7.895875 1.083864 2.153748 6.045938 7.313623 8.239343 10.411738 10.479190 11.513215 7.012138 11.637249 12.579914 12.633604 6.050642 2.477996 8.869940 8.066068 4.309577 8.770081 8.025602 0.000000 9.749461 7.223459 7.486652 4.534304 7.029249 9.082099 5.861533 5.891111 6.214777 5.445964 7.816611 3.886278 3.376883 5.374635 6.220049 3.398687 8.485653 2.147180 8.083975 2.154911 1.083937 5.490530 6.791649 7.840258 10.180369 10.575485 11.097634 6.700399 11.816021 12.288817 12.615451 7.157073 4.297289 9.329204 8.863295 2.499152 8.949703 7.915700 2.485755 0.000000 4.865072 4.919363 7.108902 6.797979 8.673836 2.591103 8.080008 8.476009 7.653465 5.835237 3.747587 8.493197 8.011200 7.844269 7.726272 9.808916 7.535855 8.930145 7.727291 10.585432 10.191169 5.649921 4.557962 3.457231 2.130829 3.387890 1.083424 4.974092 3.877658 2.168042 3.406438 8.056083 10.331239 6.930423 8.547637 8.775790 8.337439 6.848109 11.618024 10.970306 0.000000 2.865645 6.873195 6.417914 8.352058 8.948856 4.566745 7.183302 8.668371 6.724313 7.076670 5.020145 8.779906 9.094469 7.560911 7.509816 9.829096 6.852096 10.354279 7.922985 11.013238 11.252636 7.180099 6.346526 5.177646 3.392197 2.144070 3.877425 6.060268 1.082905 3.403982 2.159033 6.466438 9.829766 6.059252 7.402596 10.719678 8.514756 7.636367 11.855346 12.248176 4.960434 0.000000 5.623667 7.162203 8.672884 8.979789 10.607034 4.537105 9.408075 10.405618 9.077150 7.688910 5.354045 10.361434 10.078491 9.545100 9.492277 11.605269 9.071228 11.065215 9.548826 12.484203 12.238814 7.733668 6.710930 5.425245 3.383937 3.868210 2.146728 6.581665 3.401362 1.083525 2.154750 9.020613 11.981444 8.301090 9.963141 11.009641 10.106346 8.807951 13.464208 13.054914 2.498818 4.302170 0.000000 4.907829 5.080094 5.786067 4.386099 7.669089 4.388887 3.761009 6.628988 4.274907 2.060043 2.061947 4.879519 4.694643 4.735616 5.694563 5.731316 7.083641 5.418056 7.530477 6.342010 6.206050 3.236963 3.735795 3.235641 4.666707 4.929900 5.321500 1.083903 5.770745 6.112079 6.308364 3.762930 6.196334 7.143166 7.841104 5.650492 8.578708 7.001693 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5.711871 3.815127 4.821299 4.818424 6.024672 6.736718 7.115017 5.991888 6.855427 5.575712 6.068513 5.935444 6.878515 6.159595 8.062173 4.912278 6.798316 8.563183 7.994192 1.093261 4.336402 6.297425 6.107495 7.612686 8.066780 7.295945 6.428839 7.815886 8.725103 6.560881 9.555276 4.805896 8.630978 1.790287 0.000000 3.850353 5.905549 4.555730 5.328644 7.006231 5.311579 2.089067 5.947351 2.571142 3.745380 3.724071 4.549735 5.248742 3.745663 4.736144 5.124809 5.900595 6.318265 6.875293 6.214899 6.743574 4.466877 4.838233 4.453779 5.367177 4.801193 6.458796 3.320561 5.491511 6.990290 6.561323 1.092967 5.014800 6.001683 6.290713 7.009757 7.884925 6.790074 6.864023 7.700955 7.079783 5.459655 7.944239 3.175678 7.262318 1.789886 1.793151 0.000000 C21H16ClFN4O5 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6605,.7881,1.5199;-.2661,1.0555,-2.2452;.6179,2.1213,.9912;1.9595,-.428,-1.7445;2.4103,3.5543,-.5631;-2.6781,.1481,-1.4153;1.6775,-1.5002,2.2924;2.711,2.2619,-.1075;1.3822,-.197,1.9617;.6545,-2.1002,-.7775;-1.6985,-1.8055,-.6005;3.2093,-.4747,.3309;3.0894,-.8281,-1.0163;2.1217,.2717,1.0205;1.816,1.6572,.5953;4.3708,-.8496,1.0101;.389,3.5271,.732;4.0912,-1.5076,-1.6894;1.0033,3.8669,-.6016;5.3887,-1.5323,.3487;5.2513,-1.8572,-1.0004;.7538,-.9183,-1.3777;-.3671,-.1449,-1.6481;-1.5924,-.6307,-1.2084;-3.862,-.163,-.7448;-4.0079,.1202,.6142;-4.9231,-.6792,-1.4745;-.5669,-2.4867,-.4198;-5.2208,-.1277,1.2489;-6.1402,-.9222,-.8422;-6.2861,-.6492,.517;.7235,-1.9826,3.2539;4.4758,-.5889,2.0565;-.6915,3.6635,.7345;.8436,4.1078,1.5382;3.9523,-1.7565,-2.7345;.943,4.9337,-.8163;.5307,3.2928,-1.4039;6.2889,-1.807,.8863;6.0422,-2.3877,-1.5181;-4.7777,-.885,-2.5282;-5.3272,.0913,2.3041;-6.9691,-1.3261,-1.4113;-.6505,-3.4488,.0724;-7.2299,-.8382,1.0149;1.0093,-3.0172,3.4441;.7813,-1.3998,4.1771;-.2887,-1.9409,2.8437; 0.2345270 0.0951932 0.0883906 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= 808 RedAO= T EigKep= 1.33D-06 NBF= 808 NBsUse= 804 1.00D-06 EigRej= 9.81D-07 NBFU= 804 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= 827 827 827 827 827 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1965.38151751601 -1965.38151752 1 1.958540936434e+03 -1.176049380842e+04 4.263656284397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245292571 LenY= 4244586131 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 14914 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 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= 8.09D-14 1.00D-09 XBig12= 3.93D+02 5.65D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 8.09D-14 1.00D-09 XBig12= 8.71D+01 1.77D+00. 144 vectors produced by pass 2 Test12= 8.09D-14 1.00D-09 XBig12= 1.05D+00 8.43D-02. 144 vectors produced by pass 3 Test12= 8.09D-14 1.00D-09 XBig12= 1.00D-02 7.80D-03. 144 vectors produced by pass 4 Test12= 8.09D-14 1.00D-09 XBig12= 3.21D-05 3.35D-04. 142 vectors produced by pass 5 Test12= 8.09D-14 1.00D-09 XBig12= 5.17D-08 1.41D-05. 75 vectors produced by pass 6 Test12= 8.09D-14 1.00D-09 XBig12= 8.45D-11 5.85D-07. 3 vectors produced by pass 7 Test12= 8.09D-14 1.00D-09 XBig12= 1.36D-13 3.11D-08. 2 vectors produced by pass 8 Test12= 8.09D-14 1.00D-09 XBig12= 2.29D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 942 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 417.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 502.383 -7.306 363.151 -20.635 -19.212 386.693 537.960 6.299 418.802 -27.856 -33.610 465.168 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT289707.400S Wed May 4 20:41:39 2022 -101.56478 -24.71876 -19.19895 -19.19290 -19.18314 -19.17958 -19.17875 -14.38412 -14.36726 -14.33644 -14.33497 -10.30661 -10.30473 -10.28469 -10.28461 -10.26020 -10.26018 -10.25336 -10.24997 -10.24131 -10.23481 -10.22776 -10.21400 -10.20508 -10.19502 -10.19230 -10.18916 -10.18861 -10.18803 -10.18586 -10.18495 -10.18118 -9.47958 -7.24420 -7.23439 -7.23396 -1.25863 -1.12666 -1.12571 -1.12041 -1.11240 -1.07359 -1.00946 -0.91772 -0.91443 -0.90289 -0.87610 -0.86951 -0.85208 -0.82172 -0.77936 -0.77496 -0.76078 -0.75765 -0.74889 -0.72452 -0.69664 -0.69069 -0.68012 -0.65252 -0.64023 -0.63207 -0.61163 -0.60001 -0.59075 -0.58274 -0.57478 -0.56008 -0.55353 -0.54390 -0.53342 -0.52503 -0.52096 -0.51256 -0.50373 -0.49474 -0.49221 -0.48653 -0.47943 -0.47166 -0.46687 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3.58997 3.61577 3.63625 3.64135 3.68323 3.70498 3.75150 3.77505 3.77670 3.80034 3.82187 3.82777 3.83178 3.83831 3.85275 3.88076 3.89555 3.95084 3.97840 3.99283 4.00373 4.00829 4.01521 4.02149 4.03025 4.03880 4.04315 4.04690 4.07119 4.08810 4.11004 4.12808 4.13849 4.16048 4.17840 4.21135 4.23542 4.30036 4.31858 4.38053 4.40825 4.44929 4.56410 4.68344 4.76135 4.82394 4.83027 4.84664 4.94371 5.06324 5.07245 5.10613 5.15367 5.20857 5.29647 5.37750 5.45402 5.47597 5.48493 5.48771 5.67462 5.80879 5.82635 5.83507 5.96975 6.40923 6.49577 6.82142 9.88666 23.52685 23.61776 23.67454 23.83912 23.87827 23.89974 23.91236 23.92119 23.93433 23.93743 23.94651 23.95239 23.96269 24.00612 24.03144 24.03883 24.07969 24.08231 24.10231 24.17432 24.18870 26.08005 26.37430 26.86015 35.57620 35.60759 35.64257 35.68983 49.91941 49.92836 49.95127 49.95625 49.98391 66.82466 215.89580 1-A. Mulliken charges: 1 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 Cl F O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.548832 -0.151895 0.078688 0.022384 0.201276 0.058689 0.154310 -0.505674 -0.273167 0.028248 0.057597 0.517454 -0.684129 0.712249 -0.641353 0.013348 -0.202327 -0.010248 -0.211421 -0.246635 -0.260479 -0.124875 -0.349204 -0.304006 -1.258617 0.710483 0.067146 -0.043364 -0.136272 -0.172042 -0.207302 -0.268158 0.165579 0.203416 0.204987 0.163909 0.202624 0.196095 0.165245 0.169631 0.170069 0.182020 0.172011 0.185230 0.171087 0.182532 0.173401 0.172629 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Cl F O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C 0.548832 -0.151895 0.078688 0.022384 0.201276 0.058689 0.154310 -0.505674 -0.273167 0.028248 0.057597 0.517454 -0.684129 0.712249 -0.641353 0.178927 0.206077 0.153661 0.187298 -0.081390 -0.090849 -0.124875 -0.349204 -0.304006 -1.258617 0.710483 0.237215 0.141866 0.045747 -0.000031 -0.036214 0.260404 0.00000 -2.12370067e+00 -6.18820428e-01 7.04920969e-01 5.02383317e+02 -7.30552958e+00 3.63150795e+02 -2.06345263e+01 -1.92115125e+01 3.86693268e+02 -4.3364 0.0005 0.0011 0.0014 5.2288 7.6491 20.4016 30.0885 32.5313 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 19.9795 29.8704 32.4744 35.1566 41.4174 47.0610 64.6522 69.2606 76.3638 80.9215 105.1853 114.3718 116.3398 144.9756 149.7546 163.8217 177.5217 186.7380 220.2065 228.2202 243.9057 265.5426 272.6925 292.2099 297.6008 309.5799 331.0163 349.4824 368.1455 390.7495 394.2535 436.4401 451.9469 463.3618 487.8356 505.4090 507.7431 521.2357 530.2513 562.7196 573.3988 577.2361 586.7090 606.4753 610.2311 633.3156 658.6432 683.9265 695.5343 712.6908 728.7768 738.8201 754.0697 771.5371 783.2084 787.6313 816.1031 823.6936 836.1325 838.8339 850.0996 880.2342 889.1720 897.7464 920.7056 938.2913 960.1914 967.7960 973.7451 983.0583 1002.7002 1008.6747 1015.5474 1044.7788 1048.0832 1051.6896 1060.4204 1067.7816 1077.5554 1108.2397 1124.4146 1126.8100 1142.3057 1170.4552 1181.8305 1182.8548 1191.3061 1204.4296 1215.0670 1230.5908 1234.1699 1260.9955 1283.3334 1289.4955 1292.3834 1298.1512 1314.0934 1319.1731 1320.7782 1326.2577 1362.4192 1396.5076 1409.3559 1457.5277 1460.8793 1463.9644 1470.7511 1472.5075 1479.8389 1484.6937 1487.2827 1491.8664 1499.4422 1509.1037 1606.5412 1611.1240 1618.2434 1622.0483 1626.0180 1629.0917 1643.7028 1651.5686 3028.4979 3057.1416 3066.9129 3103.9099 3133.1463 3139.4568 3141.7931 3175.6503 3180.1644 3186.5078 3190.7632 3190.9392 3195.7986 3199.4212 3202.1774 3204.5281 6.0477 8.3263 5.4553 6.5340 6.9429 6.5239 5.3596 4.8017 6.9968 5.9099 3.7301 7.4429 2.5392 4.1977 3.8547 3.1179 6.5160 2.7852 9.3571 7.9408 6.2307 7.0571 6.2320 6.6032 6.2093 3.1538 6.7630 4.5091 7.6558 8.9314 5.0191 6.4136 3.9302 3.7512 7.0827 7.5693 7.7894 6.1355 4.7114 4.5275 4.9842 3.4023 6.8040 6.8128 7.6596 6.4376 8.3194 6.9290 5.7423 5.2979 3.7874 6.4845 1.6934 2.0103 3.3763 3.3941 4.3287 3.5891 4.9087 4.5785 6.0765 1.5830 1.7725 5.5369 3.3693 4.3166 4.3562 1.3818 1.4113 1.4542 1.3156 1.3434 5.3754 3.6441 3.3954 4.8731 2.9730 4.5193 3.2590 4.6059 1.9582 2.0816 1.5223 1.2655 1.1306 1.1081 10.0878 2.9362 1.5951 3.4334 3.1985 1.2073 1.6398 1.2923 1.9555 2.7692 6.5338 7.1993 3.5720 4.3950 1.8219 1.7519 1.8499 7.5563 2.1805 1.1355 1.0539 2.2981 2.4263 1.0968 1.0527 1.1157 2.5943 2.7076 6.8231 7.3735 7.3842 8.6749 10.6991 7.1141 9.7642 8.0674 1.0301 1.0646 1.0609 1.1085 1.1029 1.1088 1.1049 1.0873 1.0876 1.0909 1.0910 1.0930 1.0949 1.0945 1.0975 1.0982 0.0014 0.0044 0.0034 0.0048 0.0070 0.0085 0.0132 0.0136 0.0240 0.0228 0.0243 0.0574 0.0202 0.0520 0.0509 0.0493 0.1210 0.0572 0.2673 0.2437 0.2184 0.2932 0.2730 0.3322 0.3240 0.1781 0.4366 0.3245 0.6113 0.8035 0.4596 0.7198 0.4730 0.4745 0.9931 1.1392 1.1832 0.9821 0.7805 0.8447 0.9655 0.6679 1.3799 1.4764 1.6805 1.5213 2.1264 1.9096 1.6367 1.5855 1.1852 2.0855 0.5673 0.7051 1.2203 1.2406 1.6986 1.4347 2.0219 1.8981 2.5873 0.7226 0.8257 2.6292 1.6828 2.2391 2.3663 0.7626 0.7884 0.8280 0.7793 0.8053 3.2664 2.3437 2.1975 3.1756 1.9697 3.0359 2.2295 3.3330 1.4587 1.5572 1.1703 1.0215 0.9304 0.9135 8.4352 2.5096 1.3875 3.0634 2.8704 1.1311 1.5911 1.2660 1.9244 2.7496 6.6477 7.3815 3.6713 4.5548 1.9925 2.0130 2.1649 9.4579 2.7418 1.4338 1.3432 2.9359 3.1306 1.4245 1.3720 1.4631 3.4366 3.6331 10.3757 11.2768 11.3931 13.4475 16.6666 11.1241 15.5429 12.9651 5.5668 5.8623 5.8792 6.2924 6.3792 6.4389 6.4255 6.4605 6.4807 6.5262 6.5442 6.5569 6.5884 6.6007 6.6305 6.6442 0.6633 2.8229 2.0799 2.3730 0.4049 1.8659 4.4444 3.4023 1.4493 1.5802 0.8804 5.2960 2.6746 3.4263 2.5207 0.9004 3.7507 8.0649 2.0574 0.8554 0.5833 0.9861 1.6667 0.3454 7.3921 8.2603 3.8867 22.8135 3.9874 3.1785 6.2336 18.6312 9.3137 1.3984 14.0794 4.0836 4.0687 7.8689 1.8111 18.2410 16.8505 6.0277 0.9625 1.9308 5.6319 8.9536 6.3567 39.7045 5.0198 23.3112 7.0907 24.1253 67.5901 19.5871 60.5420 50.2077 48.4192 56.5113 21.2781 23.2666 55.5403 5.1638 33.7512 14.9534 210.1444 43.1320 7.3865 4.8946 3.6889 7.0321 0.0676 4.3659 219.7994 86.8842 24.9295 139.8339 87.0511 158.1934 318.1429 97.3693 57.3855 146.7230 22.5148 1.4878 6.4438 0.4376 156.8857 519.7434 16.3059 514.7368 44.4984 19.5039 6.4262 7.4500 18.4382 295.8455 50.7736 6.9820 48.5967 13.2919 4.3976 41.8815 3.8761 428.2982 475.1710 1.8356 13.2560 62.5840 45.5322 7.4143 43.2747 7.2986 171.9737 65.5432 582.4611 86.3118 27.5664 4.9525 144.3074 259.5751 29.2333 17.6920 87.8594 28.0660 34.1120 39.8499 13.3474 14.3869 14.7029 1.0392 1.5356 9.0257 7.3354 9.3484 9.8490 1.5628 4.4724 3.3291 0.02 0.01 -0.04 -0.04 0.05 0.06 0.04 0.08 -0.07 -0.02 0.06 0.02 0.19 0.06 0.08 -0.04 -0.04 -0.01 -0.13 0.04 -0.04 0.13 0.04 0.08 -0.07 0.05 -0.03 -0.00 0.00 -0.06 -0.01 -0.05 -0.07 -0.03 0.00 0.02 -0.03 0.02 0.01 -0.01 0.04 0.00 0.06 0.06 0.01 -0.05 -0.04 0.03 0.09 0.09 -0.08 -0.04 0.00 0.01 0.20 0.08 -0.03 -0.06 -0.07 0.03 -0.06 -0.04 0.02 -0.02 0.03 -0.02 -0.03 0.02 0.01 -0.02 -0.02 -0.03 -0.02 -0.06 0.02 0.02 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_Z/oct #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 fluoxastrobin_Z CONF3 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 35 19 16 16 16 16 16 14 14 14 14 12 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 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 0 0 0 0 0 2 2 2 2 0 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 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 840 A 808 A 808 1297 840 118 118 3572.9694852825 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 -0.0582987725 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.469992 0.000000 3.578418 3.520171 0.000000 5.786163 2.721156 3.972741 0.000000 6.140311 4.029426 2.771605 4.178246 0.000000 3.004293 2.707389 4.533099 4.684843 6.182250 0.000000 4.965040 5.558667 3.991334 4.186334 5.851348 5.952828 0.000000 5.802906 3.858487 2.368104 3.237275 1.402960 5.934741 4.580475 0.000000 4.184341 4.688583 2.626829 3.757922 4.637187 5.292364 1.376546 3.477563 0.000000 4.960783 3.599998 4.577162 2.331174 5.924701 4.070375 3.291024 4.868871 3.413850 0.000000 3.485456 3.597513 4.828988 4.072741 6.753586 2.332403 4.456468 6.019182 4.317698 2.377977 0.000000 6.120740 4.588656 3.727002 2.423044 4.203636 6.172442 2.691767 2.815936 2.464782 3.224553 5.169653 0.000000 6.488880 4.039421 4.340138 1.402449 4.457780 5.863112 3.659585 3.242980 3.490132 2.757543 4.904300 1.397878 0.000000 4.835895 4.120696 2.383913 2.856695 3.655951 5.383952 2.225948 2.362253 1.285516 3.318338 4.640768 1.488487 2.508837 0.000000 4.652851 3.572872 1.344368 3.137440 2.300855 5.149473 3.587261 1.288681 2.343765 4.165561 5.076626 2.560591 3.224236 1.481155 0.000000 7.237465 5.977158 4.786455 3.685045 5.070754 7.520978 3.053051 3.699338 3.203616 4.309328 6.351715 1.396740 2.397657 2.513101 3.603224 0.000000 4.173980 3.924433 1.447726 4.923627 2.400735 5.043356 5.419282 2.774404 4.045661 5.832246 5.879575 4.912197 5.414426 3.699045 2.356121 5.923454 0.000000 7.820202 5.085654 5.693696 2.390096 5.451338 6.974226 4.656275 4.314681 4.731487 3.604688 5.898740 2.434365 1.385101 3.793195 4.518080 2.792620 6.702066 0.000000 5.234804 3.495180 2.394342 4.546060 1.441833 5.295657 6.134786 2.395122 4.819686 5.979856 6.282956 4.958411 5.154270 4.099672 2.641181 6.015230 1.507110 6.293152 0.000000 8.458502 6.738084 6.043339 4.166593 5.964573 8.426732 4.189496 4.666290 4.520750 4.899385 7.155760 2.422530 2.765195 3.791977 4.795692 1.392752 7.123335 2.416282 7.020463 0.000000 8.714730 6.361976 6.423619 3.664999 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1.755522 4.801280 5.054186 6.440035 7.373727 2.426584 6.145446 7.088825 5.564989 5.348363 3.243036 7.247256 7.343660 6.144957 6.023309 8.443919 5.563539 8.576247 6.373978 9.544546 9.604716 5.265006 4.294633 3.117809 1.395832 0.000000 4.029727 5.029007 6.680212 6.892443 8.516527 2.393277 7.644051 8.294444 7.196902 5.797756 3.525614 8.332870 8.026906 7.533800 7.426822 9.621731 7.125945 9.054776 7.519996 10.506427 10.253316 5.682707 4.590445 3.341641 1.387412 2.416467 0.000000 4.344013 3.996196 4.962700 3.517865 6.736291 3.520046 3.656082 5.778506 3.835740 1.330020 1.333180 4.344096 4.058925 4.112417 4.886789 5.394924 6.197251 4.926241 6.547258 6.080351 5.880865 2.263072 2.651933 2.262393 4.045145 4.439178 4.832784 0.000000 2.732638 6.177209 6.262210 7.785056 8.664507 3.693172 7.110535 8.394260 6.641678 6.520399 4.317593 8.487054 8.641788 7.356934 7.288981 9.621667 6.715225 9.861581 7.623671 10.739893 10.849680 6.574183 5.652538 4.410987 2.412945 1.391181 2.794556 5.478011 0.000000 4.540161 6.354913 7.635216 8.164769 9.655425 3.668787 8.442583 9.435140 8.060612 6.896346 4.535105 9.433442 9.231693 8.553037 8.486485 10.673194 8.056294 10.283073 8.603602 11.606332 11.430925 6.914754 5.880644 4.571837 2.403369 2.784687 1.392906 5.804165 2.418511 0.000000 4.026970 6.839280 7.454243 8.552919 9.719158 4.169748 8.203394 9.476902 7.816227 7.207784 4.861210 9.498816 9.501672 8.473059 8.424290 10.670138 7.876769 10.643887 8.647573 11.709367 11.699273 7.295331 6.322639 5.000797 2.775708 2.406548 2.413394 6.079758 1.393723 1.393967 0.000000 4.704775 6.359933 4.687450 5.378447 6.933312 6.157336 1.437792 5.767516 2.300390 4.033658 4.555676 4.122716 5.016422 3.467705 4.637813 4.429512 6.068603 6.000260 7.011371 5.514229 6.214128 4.752414 5.347570 5.206092 6.350365 5.811731 7.479324 3.926269 6.541831 8.063095 7.642211 0.000000 7.287763 6.610150 4.833557 4.561264 5.319281 7.985990 2.952377 3.990557 3.119846 4.991810 6.831002 2.143589 3.379585 2.712182 3.775588 1.083488 5.949636 3.876094 6.243286 2.154037 3.399185 5.075057 6.113586 6.890930 8.806121 8.634647 10.040688 5.929820 9.741136 11.009723 10.871643 4.178009 0.000000 3.572377 3.982612 2.039381 5.469348 3.364015 4.574559 5.890945 3.775003 4.550793 6.108855 5.718951 5.701265 6.126561 4.415912 3.214336 6.787545 1.089057 7.449169 2.167687 8.007169 8.294889 5.248214 4.504020 4.798620 5.184794 4.854675 6.453301 6.258863 5.928966 7.294027 7.067240 6.342539 6.821456 0.000000 4.826962 4.986159 2.072787 5.709190 2.678820 6.066723 5.719610 3.098873 4.359012 6.628533 6.782597 5.296605 5.994329 4.076426 2.799973 6.107025 1.092665 7.245512 2.159260 7.340583 7.839241 5.811442 5.450148 5.994275 6.752322 6.347570 8.077517 7.022185 7.402729 8.929752 8.631576 6.328561 5.959957 1.788810 0.000000 8.264654 5.093267 6.327415 2.591582 5.941173 7.023545 5.523611 4.958760 5.575986 3.850181 6.040552 3.404619 2.135151 4.643755 5.225453 3.875529 7.254654 1.083232 6.698386 3.408805 2.169050 3.574060 4.736561 5.860032 8.219581 8.837491 9.028867 5.129702 10.132437 10.302213 10.799192 6.807132 4.958947 7.935712 7.893679 0.000000 5.968982 4.306228 3.358930 5.535569 2.029730 6.030976 7.183186 3.281285 5.850977 7.039888 7.241569 5.975206 6.151812 5.147510 3.672865 6.966470 2.163940 7.222443 1.089836 7.932910 8.044348 5.881914 5.310377 6.127300 7.004875 7.051721 8.145433 7.582799 8.238616 9.190360 9.230644 8.028003 7.157730 2.586464 2.497111 7.582470 0.000000 5.000601 2.519555 2.667726 4.000277 2.075638 4.492850 6.160429 2.738124 4.922494 5.430694 5.622061 4.937502 4.866107 4.187592 2.885148 6.142746 2.153352 5.983551 1.093847 7.067839 6.997852 4.217144 3.561406 4.465369 5.627817 5.893801 6.747253 5.964563 7.198396 7.910891 8.105373 7.040012 6.527366 2.490757 3.068873 6.242890 1.790981 0.000000 9.339623 7.808180 6.899444 5.250356 6.774042 9.461919 4.830778 5.508600 5.274936 5.882281 8.124667 3.401092 3.849055 4.658825 5.665051 2.147386 7.955215 3.399130 7.895875 1.083864 2.153748 6.045938 7.313623 8.239343 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4.641630 5.711871 3.815127 4.821299 4.818424 6.024672 6.736718 7.115017 5.991888 6.855427 5.575712 6.068513 5.935444 6.878515 6.159595 8.062173 4.912278 6.798316 8.563183 7.994192 1.093261 4.336402 6.297425 6.107495 7.612686 8.066780 7.295945 6.428839 7.815886 8.725103 6.560881 9.555276 4.805896 8.630978 1.790287 0.000000 3.850353 5.905549 4.555730 5.328644 7.006231 5.311579 2.089067 5.947351 2.571142 3.745380 3.724071 4.549735 5.248742 3.745663 4.736144 5.124809 5.900595 6.318265 6.875293 6.214899 6.743574 4.466877 4.838233 4.453779 5.367177 4.801193 6.458796 3.320561 5.491511 6.990290 6.561323 1.092967 5.014800 6.001683 6.290713 7.009757 7.884925 6.790074 6.864023 7.700955 7.079783 5.459655 7.944239 3.175678 7.262318 1.789886 1.793151 0.000000 C21H16ClFN4O5 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6605,.7881,1.5199;-.2661,1.0555,-2.2452;.6179,2.1213,.9912;1.9595,-.428,-1.7445;2.4103,3.5543,-.5631;-2.6781,.1481,-1.4153;1.6775,-1.5002,2.2924;2.711,2.2619,-.1075;1.3822,-.197,1.9617;.6545,-2.1002,-.7775;-1.6985,-1.8055,-.6005;3.2093,-.4747,.3309;3.0894,-.8281,-1.0163;2.1217,.2717,1.0205;1.816,1.6572,.5953;4.3708,-.8496,1.0101;.389,3.5271,.732;4.0912,-1.5076,-1.6894;1.0033,3.8669,-.6016;5.3887,-1.5323,.3487;5.2513,-1.8572,-1.0004;.7538,-.9183,-1.3777;-.3671,-.1449,-1.6481;-1.5924,-.6307,-1.2084;-3.862,-.163,-.7448;-4.0079,.1202,.6142;-4.9231,-.6792,-1.4745;-.5669,-2.4867,-.4198;-5.2208,-.1277,1.2489;-6.1402,-.9222,-.8422;-6.2861,-.6492,.517;.7235,-1.9826,3.2539;4.4758,-.5889,2.0565;-.6915,3.6635,.7345;.8436,4.1078,1.5382;3.9523,-1.7565,-2.7345;.943,4.9337,-.8163;.5307,3.2928,-1.4039;6.2889,-1.807,.8863;6.0422,-2.3877,-1.5181;-4.7777,-.885,-2.5282;-5.3272,.0913,2.3041;-6.9691,-1.3261,-1.4113;-.6505,-3.4488,.0724;-7.2299,-.8382,1.0149;1.0093,-3.0172,3.4441;.7813,-1.3998,4.1771;-.2887,-1.9409,2.8437; 0.2345270 0.0951932 0.0883906 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= 808 RedAO= T EigKep= 1.33D-06 NBF= 808 NBsUse= 804 1.00D-06 EigRej= 9.81D-07 NBFU= 804 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= 827 827 827 827 827 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1965.38151751610 -1965.38151751608 0.000000000020 -1965.38151752 2 1.958540936498e+03 -1.176049380778e+04 4.263656283695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245292571 LenY= 4244586131 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. 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0.73944 0.74220 0.74640 0.75354 0.75752 0.76061 0.76567 0.76882 0.76944 0.77883 0.78608 0.78724 0.80071 0.80084 0.81026 0.81490 0.81684 0.82144 0.82926 0.83562 0.83693 0.84437 0.84757 0.85134 0.85603 0.86248 0.86470 0.87132 0.87368 0.88616 0.89056 0.89683 0.90319 0.90608 0.91743 0.92268 0.92606 0.92919 0.93227 0.93750 0.94298 0.94617 0.96388 0.96859 0.96993 0.97777 0.98079 0.98506 0.99239 1.00554 1.00632 1.01250 1.01898 1.02114 1.02730 1.03049 1.03364 1.03794 1.04225 1.04523 1.04869 1.06047 1.06640 1.07013 1.07340 1.08220 1.08541 1.09298 1.09916 1.10544 1.11167 1.11675 1.12134 1.12777 1.13183 1.13623 1.14237 1.15107 1.15764 1.16871 1.17776 1.18274 1.18535 1.19006 1.19740 1.20066 1.20631 1.21676 1.23357 1.23999 1.24292 1.25652 1.27204 1.27764 1.28501 1.29786 1.30433 1.31190 1.32745 1.33211 1.33246 1.34378 1.35816 1.37226 1.37784 1.39082 1.39751 1.39968 1.41982 1.42696 1.43794 1.44212 1.44686 1.45421 1.46173 1.46572 1.47942 1.48151 1.49003 1.49907 1.50686 1.50996 1.51544 1.52451 1.53027 1.53525 1.54159 1.54796 1.55597 1.56306 1.56615 1.56949 1.57438 1.57960 1.58266 1.58819 1.59671 1.59844 1.60354 1.61173 1.61694 1.62539 1.63695 1.63842 1.64679 1.64973 1.65429 1.66204 1.66665 1.67288 1.68342 1.68526 1.68683 1.69782 1.70350 1.70917 1.71789 1.71963 1.73208 1.73811 1.74141 1.74521 1.75322 1.75742 1.76133 1.77185 1.78126 1.78609 1.79113 1.79856 1.81346 1.81752 1.83893 1.84634 1.85101 1.85739 1.86771 1.87703 1.88122 1.88827 1.89546 1.90119 1.90917 1.91352 1.91442 1.92844 1.93217 1.93464 1.94475 1.94888 1.95443 1.96087 1.96247 1.96909 1.97450 1.97981 1.98591 1.98907 2.00331 2.01888 2.02374 2.03208 2.03587 2.03915 2.04354 2.05122 2.05464 2.06020 2.07458 2.09407 2.10002 2.14307 2.14462 2.15188 2.16092 2.17830 2.18389 2.19405 2.20543 2.21918 2.22266 2.22906 2.24035 2.24593 2.25926 2.26671 2.28397 2.29342 2.29932 2.30399 2.31541 2.32455 2.32815 2.33941 2.34870 2.35734 2.37929 2.38729 2.40008 2.40758 2.42015 2.42441 2.43573 2.45735 2.46686 2.48404 2.49421 2.50296 2.51282 2.51865 2.52990 2.54796 2.55416 2.55878 2.57203 2.58235 2.58775 2.59800 2.60395 2.61827 2.63180 2.65273 2.66800 2.67400 2.68764 2.69308 2.69601 2.69777 2.71178 2.71649 2.72735 2.73098 2.73708 2.74494 2.75452 2.75576 2.76404 2.76809 2.77708 2.78113 2.78630 2.79709 2.80432 2.80535 2.80708 2.81211 2.81663 2.82514 2.83110 2.83686 2.84706 2.85093 2.85697 2.86178 2.86903 2.88068 2.88308 2.89591 2.90225 2.90731 2.91129 2.92240 2.93775 2.95127 2.97779 2.98865 3.00095 3.01876 3.03714 3.04472 3.04733 3.05451 3.05985 3.08713 3.09344 3.10110 3.10937 3.11161 3.12077 3.13329 3.15174 3.15709 3.16082 3.17056 3.17920 3.20224 3.21590 3.21855 3.23627 3.24779 3.26810 3.29612 3.30491 3.31835 3.33560 3.33901 3.35797 3.35888 3.37914 3.39123 3.41319 3.42432 3.42912 3.46226 3.47073 3.52797 3.53006 3.55060 3.55367 3.58997 3.61577 3.63625 3.64135 3.68323 3.70498 3.75150 3.77505 3.77670 3.80034 3.82187 3.82777 3.83178 3.83831 3.85275 3.88076 3.89555 3.95084 3.97840 3.99283 4.00373 4.00829 4.01521 4.02149 4.03025 4.03880 4.04315 4.04690 4.07119 4.08810 4.11004 4.12808 4.13849 4.16048 4.17840 4.21135 4.23542 4.30036 4.31858 4.38053 4.40825 4.44929 4.56410 4.68344 4.76135 4.82394 4.83027 4.84664 4.94371 5.06324 5.07245 5.10613 5.15367 5.20857 5.29647 5.37750 5.45402 5.47597 5.48493 5.48771 5.67462 5.80879 5.82635 5.83507 5.96975 6.40923 6.49577 6.82142 9.88666 23.52685 23.61776 23.67454 23.83912 23.87827 23.89974 23.91236 23.92119 23.93433 23.93743 23.94651 23.95239 23.96269 24.00612 24.03144 24.03883 24.07969 24.08231 24.10231 24.17432 24.18870 26.08005 26.37430 26.86015 35.57620 35.60759 35.64257 35.68983 49.91941 49.92836 49.95127 49.95625 49.98391 66.82466 215.89580 1-A. Mulliken charges: 1 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 Cl F O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.548832 -0.151895 0.078688 0.022383 0.201276 0.058689 0.154310 -0.505674 -0.273168 0.028248 0.057597 0.517454 -0.684129 0.712249 -0.641353 0.013348 -0.202327 -0.010248 -0.211421 -0.246635 -0.260479 -0.124874 -0.349204 -0.304006 -1.258617 0.710483 0.067146 -0.043364 -0.136272 -0.172042 -0.207302 -0.268158 0.165579 0.203416 0.204987 0.163909 0.202624 0.196095 0.165245 0.169631 0.170069 0.182020 0.172011 0.185230 0.171087 0.182532 0.173401 0.172629 -0.00000 -5.3979 -1.5729 1.7917 5.9010 -161.0839 -175.2538 -177.0813 -10.5400 3.6152 2.9989 10.0558 -4.1141 -5.9416 -10.5400 3.6152 2.9989 -151.6220 95.3940 20.4542 -19.6852 -121.0821 9.0902 -6.2932 -26.9825 20.1989 10.2309 -9729.6621 -3017.3186 -2158.3948 -162.3931 0.5009 -77.3725 -44.8040 18.8942 -53.4284 -2690.9461 -2114.0565 -883.6253 138.6551 16.5519 -13.1545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-307 APULGAR 2022-05-04T00:00:00.000 0 Wavefunction fluoxastrobin_Z CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.3815175 RMSD=4.702e-09 Dipole=2.1259578,-0.8493977,-0.3857205 Quadrupole=7.5419666,-4.8980627,-2.6439039,8.2518455,-0.4145814,-1.9463232 PG=C01 [X(C21H16Cl1F1N4O5)] 0 2.6936284252 0.1192993483 -1.711915464 0 0.2625528906 1.8231907335 1.6298589975 0 -0.5795544621 1.5639257801 -1.7782551688 0 -1.9692813898 0.2685014018 1.7107571497 0 -2.3765718009 3.4906454551 -0.9178631589 0 2.6758686884 0.6584461788 1.243550448 0 -1.654009384 -2.2758706422 -1.5986487646 0 -2.6827042648 2.1234508871 -0.8446560365 0 -1.3518514045 -0.9467747893 -1.7912230279 0 -0.667474218 -1.6512965657 1.4782803028 0 1.6894687961 -1.4550734765 1.2311134741 0 -3.1978972252 -0.5693882632 -0.2022476193 0 -3.0946596277 -0.3773413494 1.178521744 0 -2.0974165395 -0.149442947 -1.1122931169 0 -1.7852093291 1.2919324558 -1.2493503527 0 -4.3551754319 -1.1730400964 -0.6994346517 0 -0.3422594013 2.9604404716 -2.0771670621 0 -4.1086675974 -0.7421311891 2.048705866 0 -0.967627741 3.7894216843 -0.9848827205 0 -5.3852345011 -1.545258757 0.1609082641 0 -5.2643309973 -1.3262322592 1.5327468643 0 -0.7637149676 -0.3291177782 1.5761610846 0 0.3603767443 0.4851584851 1.542128285 0 1.5862639522 -0.136446289 1.3386807287 0 3.8641279176 0.1093626667 0.759266007 0 4.0263221638 -0.1528532283 -0.6020870808 0 4.9135317986 -0.0896818262 1.644728624 0 0.5544278711 -2.1496636159 1.3123325084 0 5.2437240245 -0.6299623607 -1.0771482666 0 6.1351974814 -0.5612401753 1.1700158525 0 6.2972504355 -0.8329539898 -0.1875755181 0 -0.6939246492 -3.0942833389 -2.2883476061 0 -4.4473643282 -1.3348998393 -1.76679098 0 0.7392179087 3.0818827934 -2.1184319927 0 -0.7839578018 3.1875807482 -3.0504225554 0 -3.9825692432 -0.5700034144 3.1107142897 0 -0.9011918307 4.8564335682 -1.1965754364 0 -0.5078760589 3.5668691371 -0.0176187812 0 -6.2819688938 -2.0027219171 -0.2407822572 0 -6.0646373309 -1.6140336475 2.2047582928 0 4.7556338924 0.1264977472 2.6945578971 0 5.3627830461 -0.8343577947 -2.1339028912 0 6.9549300983 -0.7176277053 1.861108046 0 0.6355693718 -3.2273369489 1.2293766137 0 7.2446800748 -1.2021147882 -0.5625231033 0 -0.9858448195 -4.1214349919 -2.0692889194 0 -0.7375199084 -2.911612541 -3.3653572247 0 0.3143001762 -2.901218324 -1.9131328177 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H16ClFN4O5)] 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6936,.1193,-1.7119;.2626,1.8232,1.6299;-.5796,1.5639,-1.7783;-1.9693,.2685,1.7108;-2.3766,3.4906,-.9179;2.6759,.6584,1.2435;-1.654,-2.2759,-1.5986;-2.6827,2.1235,-.8447;-1.3519,-.9468,-1.7912;-.6675,-1.6513,1.4783;1.6895,-1.4551,1.2311;-3.1979,-.5694,-.2022;-3.0947,-.3773,1.1785;-2.0974,-.1494,-1.1123;-1.7852,1.2919,-1.2493;-4.3552,-1.173,-.6994;-.3423,2.9604,-2.0772;-4.1087,-.7421,2.0487;-.9676,3.7894,-.9849;-5.3852,-1.5453,.1609;-5.2643,-1.3262,1.5327;-.7637,-.3291,1.5762;.3604,.4852,1.5421;1.5863,-.1364,1.3387;3.8641,.1094,.7593;4.0263,-.1529,-.6021;4.9135,-.0897,1.6447;.5544,-2.1497,1.3123;5.2437,-.63,-1.0771;6.1352,-.5612,1.17;6.2973,-.833,-.1876;-.6939,-3.0943,-2.2883;-4.4474,-1.3349,-1.7668;.7392,3.0819,-2.1184;-.784,3.1876,-3.0504;-3.9826,-.57,3.1107;-.9012,4.8564,-1.1966;-.5079,3.5669,-.0176;-6.282,-2.0027,-.2408;-6.0646,-1.614,2.2048;4.7556,.1265,2.6946;5.3628,-.8344,-2.1339;6.9549,-.7176,1.8611;.6356,-3.2273,1.2294;7.2447,-1.2021,-.5625;-.9858,-4.1214,-2.0693;-.7375,-2.9116,-3.3654;.3143,-2.9012,-1.9131; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_Z/oct #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 fluoxastrobin_Z CONF3 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 35 19 16 16 16 16 16 14 14 14 14 12 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 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 0 0 0 0 0 2 2 2 2 0 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 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 840 A 808 A 808 1297 840 118 118 3572.9694852825 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 -0.0582987725 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.469992 0.000000 3.578418 3.520171 0.000000 5.786163 2.721156 3.972741 0.000000 6.140311 4.029426 2.771605 4.178246 0.000000 3.004293 2.707389 4.533099 4.684843 6.182250 0.000000 4.965040 5.558667 3.991334 4.186334 5.851348 5.952828 0.000000 5.802906 3.858487 2.368104 3.237275 1.402960 5.934741 4.580475 0.000000 4.184341 4.688583 2.626829 3.757922 4.637187 5.292364 1.376546 3.477563 0.000000 4.960783 3.599998 4.577162 2.331174 5.924701 4.070375 3.291024 4.868871 3.413850 0.000000 3.485456 3.597513 4.828988 4.072741 6.753586 2.332403 4.456468 6.019182 4.317698 2.377977 0.000000 6.120740 4.588656 3.727002 2.423044 4.203636 6.172442 2.691767 2.815936 2.464782 3.224553 5.169653 0.000000 6.488880 4.039421 4.340138 1.402449 4.457780 5.863112 3.659585 3.242980 3.490132 2.757543 4.904300 1.397878 0.000000 4.835895 4.120696 2.383913 2.856695 3.655951 5.383952 2.225948 2.362253 1.285516 3.318338 4.640768 1.488487 2.508837 0.000000 4.652851 3.572872 1.344368 3.137440 2.300855 5.149473 3.587261 1.288681 2.343765 4.165561 5.076626 2.560591 3.224236 1.481155 0.000000 7.237465 5.977158 4.786455 3.685045 5.070754 7.520978 3.053051 3.699338 3.203616 4.309328 6.351715 1.396740 2.397657 2.513101 3.603224 0.000000 4.173980 3.924433 1.447726 4.923627 2.400735 5.043356 5.419282 2.774404 4.045661 5.832246 5.879575 4.912197 5.414426 3.699045 2.356121 5.923454 0.000000 7.820202 5.085654 5.693696 2.390096 5.451338 6.974226 4.656275 4.314681 4.731487 3.604688 5.898740 2.434365 1.385101 3.793195 4.518080 2.792620 6.702066 0.000000 5.234804 3.495180 2.394342 4.546060 1.441833 5.295657 6.134786 2.395122 4.819686 5.979856 6.282956 4.958411 5.154270 4.099672 2.641181 6.015230 1.507110 6.293152 0.000000 8.458502 6.738084 6.043339 4.166593 5.964573 8.426732 4.189496 4.666290 4.520750 4.899385 7.155760 2.422530 2.765195 3.791977 4.795692 1.392752 7.123335 2.416282 7.020463 0.000000 8.714730 6.361976 6.423619 3.664999 6.127557 8.189588 4.872563 4.921093 5.147840 4.608658 6.961531 2.802350 2.394440 4.290736 5.167121 2.415091 7.458809 1.393896 7.139330 1.394465 0.000000 4.792259 2.385066 3.856117 1.352278 4.838601 3.593974 3.829085 3.944359 3.473713 1.329285 2.721203 3.024188 2.365110 3.006465 3.413908 4.334643 4.934129 3.403320 4.854162 4.984013 4.609953 0.000000 4.020786 1.344469 3.615544 2.345780 4.751357 2.341085 4.641715 4.200129 4.011657 2.371707 2.372281 4.100760 3.579580 3.672795 3.612032 5.478199 4.440723 4.662104 4.366639 6.248393 5.909193 1.388447 0.000000 3.255426 2.382682 4.159005 3.597822 5.826822 1.352088 4.868718 5.300772 4.368690 2.719117 1.327027 5.044809 4.689854 4.424584 4.483860 6.366250 4.997792 5.770896 5.228169 7.209278 6.955854 2.369793 1.389454 0.000000 2.734393 4.082460 5.319876 5.912641 7.293296 1.395702 6.457472 7.034922 5.901429 4.914501 2.720155 7.159428 6.988375 6.253777 6.111303 8.445668 5.819595 8.121155 6.319078 9.415228 9.272970 4.719800 3.609760 2.363220 0.000000 1.755522 4.801280 5.054186 6.440035 7.373727 2.426584 6.145446 7.088825 5.564989 5.348363 3.243036 7.247256 7.343660 6.144957 6.023309 8.443919 5.563539 8.576247 6.373978 9.544546 9.604716 5.265006 4.294633 3.117809 1.395832 0.000000 4.029727 5.029007 6.680212 6.892443 8.516527 2.393277 7.644051 8.294444 7.196902 5.797756 3.525614 8.332870 8.026906 7.533800 7.426822 9.621731 7.125945 9.054776 7.519996 10.506427 10.253316 5.682707 4.590445 3.341641 1.387412 2.416467 0.000000 4.344013 3.996196 4.962700 3.517865 6.736291 3.520046 3.656082 5.778506 3.835740 1.330020 1.333180 4.344096 4.058925 4.112417 4.886789 5.394924 6.197251 4.926241 6.547258 6.080351 5.880865 2.263072 2.651933 2.262393 4.045145 4.439178 4.832784 0.000000 2.732638 6.177209 6.262210 7.785056 8.664507 3.693172 7.110535 8.394260 6.641678 6.520399 4.317593 8.487054 8.641788 7.356934 7.288981 9.621667 6.715225 9.861581 7.623671 10.739893 10.849680 6.574183 5.652538 4.410987 2.412945 1.391181 2.794556 5.478011 0.000000 4.540161 6.354913 7.635216 8.164769 9.655425 3.668787 8.442583 9.435140 8.060612 6.896346 4.535105 9.433442 9.231693 8.553037 8.486485 10.673194 8.056294 10.283073 8.603602 11.606332 11.430925 6.914754 5.880644 4.571837 2.403369 2.784687 1.392906 5.804165 2.418511 0.000000 4.026970 6.839280 7.454243 8.552919 9.719158 4.169748 8.203394 9.476902 7.816227 7.207784 4.861210 9.498816 9.501672 8.473059 8.424290 10.670138 7.876769 10.643887 8.647573 11.709367 11.699273 7.295331 6.322639 5.000797 2.775708 2.406548 2.413394 6.079758 1.393723 1.393967 0.000000 4.704775 6.359933 4.687450 5.378447 6.933312 6.157336 1.437792 5.767516 2.300390 4.033658 4.555676 4.122716 5.016422 3.467705 4.637813 4.429512 6.068603 6.000260 7.011371 5.514229 6.214128 4.752414 5.347570 5.206092 6.350365 5.811731 7.479324 3.926269 6.541831 8.063095 7.642211 0.000000 7.287763 6.610150 4.833557 4.561264 5.319281 7.985990 2.952377 3.990557 3.119846 4.991810 6.831002 2.143589 3.379585 2.712182 3.775588 1.083488 5.949636 3.876094 6.243286 2.154037 3.399185 5.075057 6.113586 6.890930 8.806121 8.634647 10.040688 5.929820 9.741136 11.009723 10.871643 4.178009 0.000000 3.572377 3.982612 2.039381 5.469348 3.364015 4.574559 5.890945 3.775003 4.550793 6.108855 5.718951 5.701265 6.126561 4.415912 3.214336 6.787545 1.089057 7.449169 2.167687 8.007169 8.294889 5.248214 4.504020 4.798620 5.184794 4.854675 6.453301 6.258863 5.928966 7.294027 7.067240 6.342539 6.821456 0.000000 4.826962 4.986159 2.072787 5.709190 2.678820 6.066723 5.719610 3.098873 4.359012 6.628533 6.782597 5.296605 5.994329 4.076426 2.799973 6.107025 1.092665 7.245512 2.159260 7.340583 7.839241 5.811442 5.450148 5.994275 6.752322 6.347570 8.077517 7.022185 7.402729 8.929752 8.631576 6.328561 5.959957 1.788810 0.000000 8.264654 5.093267 6.327415 2.591582 5.941173 7.023545 5.523611 4.958760 5.575986 3.850181 6.040552 3.404619 2.135151 4.643755 5.225453 3.875529 7.254654 1.083232 6.698386 3.408805 2.169050 3.574060 4.736561 5.860032 8.219581 8.837491 9.028867 5.129702 10.132437 10.302213 10.799192 6.807132 4.958947 7.935712 7.893679 0.000000 5.968982 4.306228 3.358930 5.535569 2.029730 6.030976 7.183186 3.281285 5.850977 7.039888 7.241569 5.975206 6.151812 5.147510 3.672865 6.966470 2.163940 7.222443 1.089836 7.932910 8.044348 5.881914 5.310377 6.127300 7.004875 7.051721 8.145433 7.582799 8.238616 9.190360 9.230644 8.028003 7.157730 2.586464 2.497111 7.582470 0.000000 5.000601 2.519555 2.667726 4.000277 2.075638 4.492850 6.160429 2.738124 4.922494 5.430694 5.622061 4.937502 4.866107 4.187592 2.885148 6.142746 2.153352 5.983551 1.093847 7.067839 6.997852 4.217144 3.561406 4.465369 5.627817 5.893801 6.747253 5.964563 7.198396 7.910891 8.105373 7.040012 6.527366 2.490757 3.068873 6.242890 1.790981 0.000000 9.339623 7.808180 6.899444 5.250356 6.774042 9.461919 4.830778 5.508600 5.274936 5.882281 8.124667 3.401092 3.849055 4.658825 5.665051 2.147386 7.955215 3.399130 7.895875 1.083864 2.153748 6.045938 7.313623 8.239343 10.411738 10.479190 11.513215 7.012138 11.637249 12.579914 12.633604 6.050642 2.477996 8.869940 8.066068 4.309577 8.770081 8.025602 0.000000 9.749461 7.223459 7.486652 4.534304 7.029249 9.082099 5.861533 5.891111 6.214777 5.445964 7.816611 3.886278 3.376883 5.374635 6.220049 3.398687 8.485653 2.147180 8.083975 2.154911 1.083937 5.490530 6.791649 7.840258 10.180369 10.575485 11.097634 6.700399 11.816021 12.288817 12.615451 7.157073 4.297289 9.329204 8.863295 2.499152 8.949703 7.915700 2.485755 0.000000 4.865072 4.919363 7.108902 6.797979 8.673836 2.591103 8.080008 8.476009 7.653465 5.835237 3.747587 8.493197 8.011200 7.844269 7.726272 9.808916 7.535855 8.930145 7.727291 10.585432 10.191169 5.649921 4.557962 3.457231 2.130829 3.387890 1.083424 4.974092 3.877658 2.168042 3.406438 8.056083 10.331239 6.930423 8.547637 8.775790 8.337439 6.848109 11.618024 10.970306 0.000000 2.865645 6.873195 6.417914 8.352058 8.948856 4.566745 7.183302 8.668371 6.724313 7.076670 5.020145 8.779906 9.094469 7.560911 7.509816 9.829096 6.852096 10.354279 7.922985 11.013238 11.252636 7.180099 6.346526 5.177646 3.392197 2.144070 3.877425 6.060268 1.082905 3.403982 2.159033 6.466438 9.829766 6.059252 7.402596 10.719678 8.514756 7.636367 11.855346 12.248176 4.960434 0.000000 5.623667 7.162203 8.672884 8.979789 10.607034 4.537105 9.408075 10.405618 9.077150 7.688910 5.354045 10.361434 10.078491 9.545100 9.492277 11.605269 9.071228 11.065215 9.548826 12.484203 12.238814 7.733668 6.710930 5.425245 3.383937 3.868210 2.146728 6.581665 3.401362 1.083525 2.154750 9.020613 11.981444 8.301090 9.963141 11.009641 10.106346 8.807951 13.464208 13.054914 2.498818 4.302170 0.000000 4.907829 5.080094 5.786067 4.386099 7.669089 4.388887 3.761009 6.628988 4.274907 2.060043 2.061947 4.879519 4.694643 4.735616 5.694563 5.731316 7.083641 5.418056 7.530477 6.342010 6.206050 3.236963 3.735795 3.235641 4.666707 4.929900 5.321500 1.083903 5.770745 6.112079 6.308364 3.762930 6.196334 7.143166 7.841104 5.650492 8.578708 7.001693 7.177283 6.960380 5.510889 6.275711 6.828766 0.000000 4.876403 7.918909 8.387349 9.603520 10.710591 5.253344 9.022925 10.473392 8.687650 8.183448 5.843072 10.467930 10.517292 9.417278 9.393131 11.600700 8.785366 11.658842 9.619554 12.655269 12.683884 8.334896 7.393922 6.063654 3.859434 3.385313 3.397605 7.012304 2.143834 2.154846 1.083738 8.341476 11.754650 7.943206 9.482515 11.829766 10.171689 9.118237 13.554140 13.600200 4.309192 2.479116 2.488508 7.140922 0.000000 5.625839 7.112016 5.707285 5.876005 7.823278 6.872431 2.018429 6.586172 3.207764 4.334535 5.015919 4.582145 5.386428 4.234165 5.533157 4.682085 7.111064 6.174917 7.984856 5.564629 6.252461 5.265009 6.006276 5.840388 7.030121 6.559279 8.053049 4.206624 7.209872 8.595192 8.209655 1.090066 4.454032 7.407162 7.377336 6.958840 9.020583 7.971689 5.990101 7.095680 8.585089 7.149414 9.491566 3.782802 8.861959 0.000000 4.867553 6.954904 4.751241 6.115333 7.047384 6.755633 2.089349 5.957310 2.591503 5.005410 5.398085 4.641630 5.711871 3.815127 4.821299 4.818424 6.024672 6.736718 7.115017 5.991888 6.855427 5.575712 6.068513 5.935444 6.878515 6.159595 8.062173 4.912278 6.798316 8.563183 7.994192 1.093261 4.336402 6.297425 6.107495 7.612686 8.066780 7.295945 6.428839 7.815886 8.725103 6.560881 9.555276 4.805896 8.630978 1.790287 0.000000 3.850353 5.905549 4.555730 5.328644 7.006231 5.311579 2.089067 5.947351 2.571142 3.745380 3.724071 4.549735 5.248742 3.745663 4.736144 5.124809 5.900595 6.318265 6.875293 6.214899 6.743574 4.466877 4.838233 4.453779 5.367177 4.801193 6.458796 3.320561 5.491511 6.990290 6.561323 1.092967 5.014800 6.001683 6.290713 7.009757 7.884925 6.790074 6.864023 7.700955 7.079783 5.459655 7.944239 3.175678 7.262318 1.789886 1.793151 0.000000 C21H16ClFN4O5 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6605,.7881,1.5199;-.2661,1.0555,-2.2452;.6179,2.1213,.9912;1.9595,-.428,-1.7445;2.4103,3.5543,-.5631;-2.6781,.1481,-1.4153;1.6775,-1.5002,2.2924;2.711,2.2619,-.1075;1.3822,-.197,1.9617;.6545,-2.1002,-.7775;-1.6985,-1.8055,-.6005;3.2093,-.4747,.3309;3.0894,-.8281,-1.0163;2.1217,.2717,1.0205;1.816,1.6572,.5953;4.3708,-.8496,1.0101;.389,3.5271,.732;4.0912,-1.5076,-1.6894;1.0033,3.8669,-.6016;5.3887,-1.5323,.3487;5.2513,-1.8572,-1.0004;.7538,-.9183,-1.3777;-.3671,-.1449,-1.6481;-1.5924,-.6307,-1.2084;-3.862,-.163,-.7448;-4.0079,.1202,.6142;-4.9231,-.6792,-1.4745;-.5669,-2.4867,-.4198;-5.2208,-.1277,1.2489;-6.1402,-.9222,-.8422;-6.2861,-.6492,.517;.7235,-1.9826,3.2539;4.4758,-.5889,2.0565;-.6915,3.6635,.7345;.8436,4.1078,1.5382;3.9523,-1.7565,-2.7345;.943,4.9337,-.8163;.5307,3.2928,-1.4039;6.2889,-1.807,.8863;6.0422,-2.3877,-1.5181;-4.7777,-.885,-2.5282;-5.3272,.0913,2.3041;-6.9691,-1.3261,-1.4113;-.6505,-3.4488,.0724;-7.2299,-.8382,1.0149;1.0093,-3.0172,3.4441;.7813,-1.3998,4.1771;-.2887,-1.9409,2.8437; 0.2345270 0.0951932 0.0883906 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= 808 RedAO= T EigKep= 1.33D-06 NBF= 808 NBsUse= 804 1.00D-06 EigRej= 9.81D-07 NBFU= 804 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= 827 827 827 827 827 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1965.38151751609 -1965.38151751588 0.000000000213 -1965.38151752 2 1.958540936498e+03 -1.176049380778e+04 4.263656283695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245292571 LenY= 4244586131 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 4.3346 286.03 0.1711 0.000 112 119 -0.10417 117 119 0.16242 118 119 0.66250 -1965.22222207 2 Singlet-A 4.4790 276.81 0.0346 0.000 116 119 0.12055 117 119 0.65651 118 119 -0.16546 3 Singlet-A 4.6924 264.23 0.0107 0.000 115 119 0.23041 118 120 0.50273 118 121 0.40163 4 Singlet-A 4.7309 262.07 0.0096 0.000 115 119 -0.13258 118 120 -0.37508 118 121 0.56353 5 Singlet-A 4.7613 260.40 0.0233 0.000 115 119 0.61263 118 120 -0.28434 6 Singlet-A 4.8416 256.08 0.0020 0.000 113 119 0.14161 114 119 0.14182 116 119 0.64712 117 119 -0.11736 7 Singlet-A 4.9857 248.68 0.0179 0.000 110 119 -0.19579 111 119 -0.12126 113 119 0.35491 114 119 0.43362 116 119 -0.19497 117 120 0.18519 8 Singlet-A 5.0443 245.79 0.0542 0.000 110 119 -0.12278 111 119 -0.11253 114 119 0.12764 117 120 -0.24241 117 121 0.56176 9 Singlet-A 5.0514 245.44 0.0826 0.000 110 119 0.11031 111 120 -0.12865 114 122 0.13817 114 123 -0.11800 116 120 0.52704 116 121 -0.16702 116 122 0.10222 116 123 0.12655 117 121 0.15502 10 Singlet-A 5.0726 244.42 0.0513 0.000 109 119 0.10573 110 119 0.33498 111 119 0.15469 115 119 -0.10965 116 120 -0.12091 116 121 0.14366 117 120 0.38355 117 121 0.28399 PT122333.400S Wed May 4 22:08:56 2022 -101.56478 -24.71876 -19.19895 -19.19290 -19.18314 -19.17958 -19.17875 -14.38412 -14.36726 -14.33644 -14.33497 -10.30661 -10.30473 -10.28469 -10.28461 -10.26020 -10.26018 -10.25336 -10.24997 -10.24131 -10.23481 -10.22776 -10.21400 -10.20508 -10.19502 -10.19230 -10.18916 -10.18861 -10.18803 -10.18586 -10.18495 -10.18118 -9.47958 -7.24420 -7.23439 -7.23396 -1.25863 -1.12666 -1.12571 -1.12041 -1.11240 -1.07359 -1.00946 -0.91772 -0.91443 -0.90289 -0.87610 -0.86951 -0.85208 -0.82172 -0.77936 -0.77496 -0.76078 -0.75765 -0.74889 -0.72452 -0.69664 -0.69069 -0.68012 -0.65252 -0.64023 -0.63207 -0.61163 -0.60001 -0.59075 -0.58274 -0.57478 -0.56008 -0.55353 -0.54390 -0.53342 -0.52503 -0.52096 -0.51256 -0.50373 -0.49474 -0.49221 -0.48653 -0.47943 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0.60784 0.61953 0.62393 0.63105 0.63488 0.64271 0.64505 0.65361 0.66052 0.66348 0.66944 0.67072 0.67644 0.68132 0.68573 0.68663 0.68870 0.69291 0.70015 0.70209 0.70573 0.70834 0.70864 0.71297 0.71982 0.72376 0.72484 0.73551 0.73944 0.74220 0.74640 0.75354 0.75752 0.76061 0.76567 0.76882 0.76944 0.77883 0.78608 0.78724 0.80071 0.80084 0.81026 0.81490 0.81684 0.82144 0.82926 0.83562 0.83693 0.84437 0.84757 0.85134 0.85603 0.86248 0.86470 0.87132 0.87368 0.88616 0.89056 0.89683 0.90319 0.90608 0.91743 0.92268 0.92606 0.92919 0.93227 0.93750 0.94298 0.94617 0.96388 0.96859 0.96993 0.97777 0.98079 0.98506 0.99239 1.00554 1.00632 1.01250 1.01898 1.02114 1.02730 1.03049 1.03364 1.03794 1.04225 1.04523 1.04869 1.06047 1.06640 1.07013 1.07340 1.08220 1.08541 1.09298 1.09916 1.10544 1.11167 1.11675 1.12134 1.12777 1.13183 1.13623 1.14237 1.15107 1.15764 1.16871 1.17776 1.18274 1.18535 1.19006 1.19740 1.20066 1.20631 1.21676 1.23357 1.23999 1.24292 1.25652 1.27204 1.27764 1.28501 1.29786 1.30433 1.31190 1.32745 1.33211 1.33246 1.34378 1.35816 1.37226 1.37784 1.39082 1.39751 1.39968 1.41982 1.42696 1.43794 1.44212 1.44686 1.45421 1.46173 1.46572 1.47942 1.48151 1.49003 1.49907 1.50686 1.50996 1.51544 1.52451 1.53027 1.53525 1.54159 1.54796 1.55597 1.56306 1.56615 1.56949 1.57438 1.57960 1.58266 1.58819 1.59671 1.59844 1.60354 1.61173 1.61694 1.62539 1.63695 1.63842 1.64679 1.64973 1.65429 1.66204 1.66665 1.67288 1.68342 1.68526 1.68683 1.69782 1.70350 1.70917 1.71789 1.71963 1.73208 1.73811 1.74141 1.74521 1.75322 1.75742 1.76133 1.77185 1.78126 1.78609 1.79113 1.79856 1.81346 1.81752 1.83893 1.84634 1.85101 1.85739 1.86771 1.87703 1.88122 1.88827 1.89546 1.90119 1.90917 1.91352 1.91442 1.92844 1.93217 1.93464 1.94475 1.94888 1.95443 1.96087 1.96247 1.96909 1.97450 1.97981 1.98591 1.98907 2.00331 2.01888 2.02374 2.03208 2.03587 2.03915 2.04354 2.05122 2.05464 2.06020 2.07458 2.09407 2.10002 2.14307 2.14462 2.15188 2.16092 2.17830 2.18389 2.19405 2.20543 2.21918 2.22266 2.22906 2.24035 2.24593 2.25926 2.26671 2.28397 2.29342 2.29932 2.30399 2.31541 2.32455 2.32815 2.33941 2.34870 2.35734 2.37929 2.38729 2.40008 2.40758 2.42015 2.42441 2.43573 2.45735 2.46686 2.48404 2.49421 2.50296 2.51282 2.51865 2.52990 2.54796 2.55416 2.55878 2.57203 2.58235 2.58775 2.59800 2.60395 2.61827 2.63180 2.65273 2.66800 2.67400 2.68764 2.69308 2.69601 2.69777 2.71178 2.71649 2.72735 2.73098 2.73708 2.74494 2.75452 2.75576 2.76404 2.76809 2.77708 2.78113 2.78630 2.79709 2.80432 2.80535 2.80708 2.81211 2.81663 2.82514 2.83110 2.83686 2.84706 2.85093 2.85697 2.86178 2.86903 2.88068 2.88308 2.89591 2.90225 2.90731 2.91129 2.92240 2.93775 2.95127 2.97779 2.98865 3.00095 3.01876 3.03714 3.04472 3.04733 3.05451 3.05985 3.08713 3.09344 3.10110 3.10937 3.11161 3.12077 3.13329 3.15174 3.15709 3.16082 3.17056 3.17920 3.20224 3.21590 3.21855 3.23627 3.24779 3.26810 3.29612 3.30491 3.31835 3.33560 3.33901 3.35797 3.35888 3.37914 3.39123 3.41319 3.42432 3.42912 3.46226 3.47073 3.52797 3.53006 3.55060 3.55367 3.58997 3.61577 3.63625 3.64135 3.68323 3.70498 3.75150 3.77505 3.77670 3.80034 3.82187 3.82777 3.83178 3.83831 3.85275 3.88076 3.89555 3.95084 3.97840 3.99283 4.00373 4.00829 4.01521 4.02149 4.03025 4.03880 4.04315 4.04690 4.07119 4.08810 4.11004 4.12808 4.13849 4.16048 4.17840 4.21135 4.23542 4.30036 4.31858 4.38053 4.40825 4.44929 4.56410 4.68344 4.76135 4.82394 4.83027 4.84664 4.94371 5.06324 5.07245 5.10613 5.15367 5.20857 5.29647 5.37750 5.45402 5.47597 5.48493 5.48771 5.67462 5.80879 5.82635 5.83507 5.96975 6.40923 6.49577 6.82142 9.88666 23.52685 23.61776 23.67454 23.83912 23.87827 23.89974 23.91236 23.92119 23.93433 23.93743 23.94651 23.95239 23.96269 24.00612 24.03144 24.03883 24.07969 24.08231 24.10231 24.17432 24.18870 26.08005 26.37430 26.86015 35.57620 35.60759 35.64257 35.68983 49.91941 49.92836 49.95127 49.95625 49.98391 66.82466 215.89580 1-A. Mulliken charges: 1 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 Cl F O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.548831 -0.151895 0.078688 0.022383 0.201276 0.058689 0.154310 -0.505674 -0.273168 0.028248 0.057597 0.517454 -0.684129 0.712249 -0.641353 0.013348 -0.202327 -0.010248 -0.211421 -0.246635 -0.260479 -0.124875 -0.349204 -0.304006 -1.258617 0.710483 0.067146 -0.043364 -0.136272 -0.172042 -0.207302 -0.268158 0.165579 0.203416 0.204987 0.163909 0.202624 0.196095 0.165245 0.169631 0.170069 0.182020 0.172011 0.185230 0.171087 0.182532 0.173401 0.172629 -0.00000 -5.3979 -1.5729 1.7917 5.9010 -161.0839 -175.2538 -177.0813 -10.5400 3.6152 2.9989 10.0558 -4.1141 -5.9416 -10.5400 3.6152 2.9989 -151.6220 95.3940 20.4542 -19.6852 -121.0821 9.0902 -6.2932 -26.9825 20.1989 10.2309 -9729.6621 -3017.3186 -2158.3948 -162.3931 0.5009 -77.3725 -44.8040 18.8942 -53.4284 -2690.9461 -2114.0565 -883.6253 138.6551 16.5519 -13.1545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-307 APULGAR 2022-05-04T00:00:00.000 0 Electronic spectrum fluoxastrobin_Z CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.3815175 RMSD=4.702e-09 PG=C01 [X(C21H16Cl1F1N4O5)] 0 2.6936284252 0.1192993483 -1.711915464 0 0.2625528906 1.8231907335 1.6298589975 0 -0.5795544621 1.5639257801 -1.7782551688 0 -1.9692813898 0.2685014018 1.7107571497 0 -2.3765718009 3.4906454551 -0.9178631589 0 2.6758686884 0.6584461788 1.243550448 0 -1.654009384 -2.2758706422 -1.5986487646 0 -2.6827042648 2.1234508871 -0.8446560365 0 -1.3518514045 -0.9467747893 -1.7912230279 0 -0.667474218 -1.6512965657 1.4782803028 0 1.6894687961 -1.4550734765 1.2311134741 0 -3.1978972252 -0.5693882632 -0.2022476193 0 -3.0946596277 -0.3773413494 1.178521744 0 -2.0974165395 -0.149442947 -1.1122931169 0 -1.7852093291 1.2919324558 -1.2493503527 0 -4.3551754319 -1.1730400964 -0.6994346517 0 -0.3422594013 2.9604404716 -2.0771670621 0 -4.1086675974 -0.7421311891 2.048705866 0 -0.967627741 3.7894216843 -0.9848827205 0 -5.3852345011 -1.545258757 0.1609082641 0 -5.2643309973 -1.3262322592 1.5327468643 0 -0.7637149676 -0.3291177782 1.5761610846 0 0.3603767443 0.4851584851 1.542128285 0 1.5862639522 -0.136446289 1.3386807287 0 3.8641279176 0.1093626667 0.759266007 0 4.0263221638 -0.1528532283 -0.6020870808 0 4.9135317986 -0.0896818262 1.644728624 0 0.5544278711 -2.1496636159 1.3123325084 0 5.2437240245 -0.6299623607 -1.0771482666 0 6.1351974814 -0.5612401753 1.1700158525 0 6.2972504355 -0.8329539898 -0.1875755181 0 -0.6939246492 -3.0942833389 -2.2883476061 0 -4.4473643282 -1.3348998393 -1.76679098 0 0.7392179087 3.0818827934 -2.1184319927 0 -0.7839578018 3.1875807482 -3.0504225554 0 -3.9825692432 -0.5700034144 3.1107142897 0 -0.9011918307 4.8564335682 -1.1965754364 0 -0.5078760589 3.5668691371 -0.0176187812 0 -6.2819688938 -2.0027219171 -0.2407822572 0 -6.0646373309 -1.6140336475 2.2047582928 0 4.7556338924 0.1264977472 2.6945578971 0 5.3627830461 -0.8343577947 -2.1339028912 0 6.9549300983 -0.7176277053 1.861108046 0 0.6355693718 -3.2273369489 1.2293766137 0 7.2446800748 -1.2021147882 -0.5625231033 0 -0.9858448195 -4.1214349919 -2.0692889194 0 -0.7375199084 -2.911612541 -3.3653572247 0 0.3143001762 -2.901218324 -1.9131328177 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H16ClFN4O5)] 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6936,.1193,-1.7119;.2626,1.8232,1.6299;-.5796,1.5639,-1.7783;-1.9693,.2685,1.7108;-2.3766,3.4906,-.9179;2.6759,.6584,1.2435;-1.654,-2.2759,-1.5986;-2.6827,2.1235,-.8447;-1.3519,-.9468,-1.7912;-.6675,-1.6513,1.4783;1.6895,-1.4551,1.2311;-3.1979,-.5694,-.2022;-3.0947,-.3773,1.1785;-2.0974,-.1494,-1.1123;-1.7852,1.2919,-1.2493;-4.3552,-1.173,-.6994;-.3423,2.9604,-2.0772;-4.1087,-.7421,2.0487;-.9676,3.7894,-.9849;-5.3852,-1.5453,.1609;-5.2643,-1.3262,1.5327;-.7637,-.3291,1.5762;.3604,.4852,1.5421;1.5863,-.1364,1.3387;3.8641,.1094,.7593;4.0263,-.1529,-.6021;4.9135,-.0897,1.6447;.5544,-2.1497,1.3123;5.2437,-.63,-1.0771;6.1352,-.5612,1.17;6.2973,-.833,-.1876;-.6939,-3.0943,-2.2883;-4.4474,-1.3349,-1.7668;.7392,3.0819,-2.1184;-.784,3.1876,-3.0504;-3.9826,-.57,3.1107;-.9012,4.8564,-1.1966;-.5079,3.5669,-.0176;-6.282,-2.0027,-.2408;-6.0646,-1.614,2.2048;4.7556,.1265,2.6946;5.3628,-.8344,-2.1339;6.9549,-.7176,1.8611;.6356,-3.2273,1.2294;7.2447,-1.2021,-.5625;-.9858,-4.1214,-2.0693;-.7375,-2.9116,-3.3654;.3143,-2.9012,-1.9131; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_Z/oct #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 fluoxastrobin_Z CONF3 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 35 19 16 16 16 16 16 14 14 14 14 12 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 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 0 0 0 0 0 2 2 2 2 0 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 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1592 A 1400 A 1400 2049 1592 118 118 3572.9694852825 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 -0.0582987725 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.469992 0.000000 3.578418 3.520171 0.000000 5.786163 2.721156 3.972741 0.000000 6.140311 4.029426 2.771605 4.178246 0.000000 3.004293 2.707389 4.533099 4.684843 6.182250 0.000000 4.965040 5.558667 3.991334 4.186334 5.851348 5.952828 0.000000 5.802906 3.858487 2.368104 3.237275 1.402960 5.934741 4.580475 0.000000 4.184341 4.688583 2.626829 3.757922 4.637187 5.292364 1.376546 3.477563 0.000000 4.960783 3.599998 4.577162 2.331174 5.924701 4.070375 3.291024 4.868871 3.413850 0.000000 3.485456 3.597513 4.828988 4.072741 6.753586 2.332403 4.456468 6.019182 4.317698 2.377977 0.000000 6.120740 4.588656 3.727002 2.423044 4.203636 6.172442 2.691767 2.815936 2.464782 3.224553 5.169653 0.000000 6.488880 4.039421 4.340138 1.402449 4.457780 5.863112 3.659585 3.242980 3.490132 2.757543 4.904300 1.397878 0.000000 4.835895 4.120696 2.383913 2.856695 3.655951 5.383952 2.225948 2.362253 1.285516 3.318338 4.640768 1.488487 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4.641630 5.711871 3.815127 4.821299 4.818424 6.024672 6.736718 7.115017 5.991888 6.855427 5.575712 6.068513 5.935444 6.878515 6.159595 8.062173 4.912278 6.798316 8.563183 7.994192 1.093261 4.336402 6.297425 6.107495 7.612686 8.066780 7.295945 6.428839 7.815886 8.725103 6.560881 9.555276 4.805896 8.630978 1.790287 0.000000 3.850353 5.905549 4.555730 5.328644 7.006231 5.311579 2.089067 5.947351 2.571142 3.745380 3.724071 4.549735 5.248742 3.745663 4.736144 5.124809 5.900595 6.318265 6.875293 6.214899 6.743574 4.466877 4.838233 4.453779 5.367177 4.801193 6.458796 3.320561 5.491511 6.990290 6.561323 1.092967 5.014800 6.001683 6.290713 7.009757 7.884925 6.790074 6.864023 7.700955 7.079783 5.459655 7.944239 3.175678 7.262318 1.789886 1.793151 0.000000 C21H16ClFN4O5 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6605,.7881,1.5199;-.2661,1.0555,-2.2452;.6179,2.1213,.9912;1.9595,-.428,-1.7445;2.4103,3.5543,-.5631;-2.6781,.1481,-1.4153;1.6775,-1.5002,2.2924;2.711,2.2619,-.1075;1.3822,-.197,1.9617;.6545,-2.1002,-.7775;-1.6985,-1.8055,-.6005;3.2093,-.4747,.3309;3.0894,-.8281,-1.0163;2.1217,.2717,1.0205;1.816,1.6572,.5953;4.3708,-.8496,1.0101;.389,3.5271,.732;4.0912,-1.5076,-1.6894;1.0033,3.8669,-.6016;5.3887,-1.5323,.3487;5.2513,-1.8572,-1.0004;.7538,-.9183,-1.3777;-.3671,-.1449,-1.6481;-1.5924,-.6307,-1.2084;-3.862,-.163,-.7448;-4.0079,.1202,.6142;-4.9231,-.6792,-1.4745;-.5669,-2.4867,-.4198;-5.2208,-.1277,1.2489;-6.1402,-.9222,-.8422;-6.2861,-.6492,.517;.7235,-1.9826,3.2539;4.4758,-.5889,2.0565;-.6915,3.6635,.7345;.8436,4.1078,1.5382;3.9523,-1.7565,-2.7345;.943,4.9337,-.8163;.5307,3.2928,-1.4039;6.2889,-1.807,.8863;6.0422,-2.3877,-1.5181;-4.7777,-.885,-2.5282;-5.3272,.0913,2.3041;-6.9691,-1.3261,-1.4113;-.6505,-3.4488,.0724;-7.2299,-.8382,1.0149;1.0093,-3.0172,3.4441;.7813,-1.3998,4.1771;-.2887,-1.9409,2.8437; 0.2345270 0.0951932 0.0883906 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= 1400 RedAO= T EigKep= 1.03D-06 NBF= 1400 NBsUse= 1394 1.00D-06 EigRej= 9.10D-07 NBFU= 1394 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= 1543 1543 1543 1543 1543 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1965.38617245030 -1965.49334252771 -0.107170077408 -1965.49334968264 -0.000007154928 -1965.49399669684 -0.000647014202 -1965.49408419008 -0.000087493237 -1965.49409037486 -0.000006184782 -1965.49409131947 -0.000000944617 -1965.49409142365 -0.000000104180 -1965.49409143467 -0.000000011016 -1965.49409143482 -0.000000000155 -1965.49409143464 0.000000000189 -1965.49409143463 0.000000000007 -1965.49409143550 -0.000000000867 -1965.49409144 13 1.957991913363e+03 -1.176064006490e+04 4.264238990030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4241611579 LenY= 4239075523 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. 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5.09469 5.11720 5.18237 5.19826 5.20427 5.21819 5.24568 5.25322 5.26554 5.27095 5.27695 5.29432 5.30157 5.31411 5.32084 5.35132 5.36149 5.37326 5.37602 5.39124 5.41029 5.42475 5.43244 5.44553 5.46956 5.47422 5.48261 5.51831 5.52709 5.53151 5.54515 5.56514 5.58691 5.59479 5.59990 5.61147 5.64503 5.65317 5.67175 5.67313 5.68672 5.69508 5.71466 5.73226 5.74509 5.77578 5.80284 5.81642 5.83049 5.83676 5.86503 5.87625 5.88505 5.88783 5.89721 5.90755 5.91574 5.92269 5.92972 5.94389 5.95204 5.96810 5.97858 5.98700 6.00238 6.02385 6.03882 6.05715 6.07513 6.12430 6.15914 6.18107 6.20140 6.20782 6.29087 6.29884 6.35886 6.41629 6.43535 6.44262 6.47613 6.53199 6.58803 6.59980 6.61952 6.63097 6.63140 6.64080 6.74441 6.75484 6.75830 6.76687 6.79615 6.80493 6.88510 6.95266 6.98890 7.00979 7.08279 7.08482 7.09777 7.09927 7.11326 7.12973 7.13361 7.14931 7.16260 7.16560 7.17574 7.19739 7.20779 7.22383 7.25935 7.28255 7.28435 7.28812 7.29644 7.30330 7.31515 7.32372 7.33331 7.33546 7.33916 7.35709 7.36493 7.36810 7.37692 7.38986 7.39977 7.40939 7.41097 7.42612 7.43371 7.44392 7.44544 7.45796 7.46612 7.47414 7.48155 7.48618 7.50406 7.51102 7.52852 7.53744 7.53987 7.55063 7.59373 7.60295 7.61780 7.63359 7.63685 7.64291 7.65517 7.67183 7.67769 7.68653 7.70640 7.72454 7.73598 7.77344 7.79251 7.80475 7.84858 7.87075 7.87733 7.88186 7.90069 7.91587 7.93763 7.95166 7.95502 7.95773 7.96751 7.97370 7.97517 7.98563 7.98823 8.02792 8.03961 8.06604 8.09171 8.10698 8.14280 8.14692 8.17671 8.19876 8.22802 8.26562 8.28584 8.29220 8.30706 8.33924 8.36553 8.40455 8.41858 8.42660 8.46148 8.46990 8.47689 8.49632 8.53448 8.57990 8.62585 8.68829 8.85213 8.94871 9.37304 9.38786 10.17270 10.32384 10.34616 10.41399 10.44266 10.47262 10.49482 10.55648 10.58624 10.59716 10.64628 10.68977 10.73584 11.04704 11.09177 11.13970 11.16630 11.20715 11.29331 11.32276 11.72447 14.43070 14.43384 14.44086 14.44689 14.46537 14.48890 14.50485 14.50703 14.51409 14.51719 14.52061 14.55220 14.58173 14.62941 14.68169 14.88036 14.95260 15.01488 15.02921 15.04594 15.09894 15.12317 15.13517 15.14768 15.18582 19.35492 19.37645 19.42234 19.50858 19.77686 23.89246 24.07506 24.27731 24.30443 24.53260 24.66157 24.93557 24.95468 24.95547 24.98766 25.04827 25.12658 25.21577 25.26540 25.36032 25.38360 25.39901 25.42433 25.58387 25.79398 25.80421 26.36000 27.47398 28.47499 36.25761 36.27754 36.33210 36.40774 50.26703 50.27155 50.29557 50.30678 50.34360 67.06295 216.21696 1-A. Mulliken charges: 1 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 Cl F O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.161034 -0.539534 -0.540231 -0.752701 -0.468957 -0.697013 -0.209224 -0.800674 -0.777422 -0.972144 -0.878410 1.125641 0.532307 0.416444 0.744036 -0.264390 0.194278 -0.265197 -0.064089 -0.288350 -0.304001 1.019006 0.118611 0.911243 -0.445079 1.398175 -0.086907 0.432715 -0.487534 -0.095540 -0.314929 -0.181397 0.159831 0.189741 0.175019 0.158473 0.167575 0.200479 0.155687 0.156068 0.162559 0.162164 0.157924 0.183895 0.156738 0.158931 0.168166 0.189054 -0.00000 -5.2395 -1.4150 1.6006 5.6583 -161.0847 -174.9217 -176.6292 -10.3000 3.5860 2.5755 9.7938 -4.0432 -5.7506 -10.3000 3.5860 2.5755 -148.1634 94.6461 17.9226 -18.1681 -116.0943 7.6415 -5.6413 -25.3334 19.4290 9.4720 -9774.1101 -3019.0001 -2157.4776 -154.8418 2.3929 -69.8825 -47.4335 19.0968 -52.7578 -2679.5856 -2115.3441 -883.1023 132.2094 15.7601 -13.0971 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-307 APULGAR 2022-05-04T00:00:00.000 0 Single Point fluoxastrobin_Z CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.4940914 RMSD=2.644e-09 Dipole=2.0633618,-0.7629244,-0.3409933 Quadrupole=7.3448532,-4.6072364,-2.7376169,8.0771651,-0.3663669,-1.6954128 PG=C01 [X(C21H16Cl1F1N4O5)] 0 2.6936284252 0.1192993483 -1.711915464 0 0.2625528906 1.8231907335 1.6298589975 0 -0.5795544621 1.5639257801 -1.7782551688 0 -1.9692813898 0.2685014018 1.7107571497 0 -2.3765718009 3.4906454551 -0.9178631589 0 2.6758686884 0.6584461788 1.243550448 0 -1.654009384 -2.2758706422 -1.5986487646 0 -2.6827042648 2.1234508871 -0.8446560365 0 -1.3518514045 -0.9467747893 -1.7912230279 0 -0.667474218 -1.6512965657 1.4782803028 0 1.6894687961 -1.4550734765 1.2311134741 0 -3.1978972252 -0.5693882632 -0.2022476193 0 -3.0946596277 -0.3773413494 1.178521744 0 -2.0974165395 -0.149442947 -1.1122931169 0 -1.7852093291 1.2919324558 -1.2493503527 0 -4.3551754319 -1.1730400964 -0.6994346517 0 -0.3422594013 2.9604404716 -2.0771670621 0 -4.1086675974 -0.7421311891 2.048705866 0 -0.967627741 3.7894216843 -0.9848827205 0 -5.3852345011 -1.545258757 0.1609082641 0 -5.2643309973 -1.3262322592 1.5327468643 0 -0.7637149676 -0.3291177782 1.5761610846 0 0.3603767443 0.4851584851 1.542128285 0 1.5862639522 -0.136446289 1.3386807287 0 3.8641279176 0.1093626667 0.759266007 0 4.0263221638 -0.1528532283 -0.6020870808 0 4.9135317986 -0.0896818262 1.644728624 0 0.5544278711 -2.1496636159 1.3123325084 0 5.2437240245 -0.6299623607 -1.0771482666 0 6.1351974814 -0.5612401753 1.1700158525 0 6.2972504355 -0.8329539898 -0.1875755181 0 -0.6939246492 -3.0942833389 -2.2883476061 0 -4.4473643282 -1.3348998393 -1.76679098 0 0.7392179087 3.0818827934 -2.1184319927 0 -0.7839578018 3.1875807482 -3.0504225554 0 -3.9825692432 -0.5700034144 3.1107142897 0 -0.9011918307 4.8564335682 -1.1965754364 0 -0.5078760589 3.5668691371 -0.0176187812 0 -6.2819688938 -2.0027219171 -0.2407822572 0 -6.0646373309 -1.6140336475 2.2047582928 0 4.7556338924 0.1264977472 2.6945578971 0 5.3627830461 -0.8343577947 -2.1339028912 0 6.9549300983 -0.7176277053 1.861108046 0 0.6355693718 -3.2273369489 1.2293766137 0 7.2446800748 -1.2021147882 -0.5625231033 0 -0.9858448195 -4.1214349919 -2.0692889194 0 -0.7375199084 -2.911612541 -3.3653572247 0 0.3143001762 -2.901218324 -1.9131328177