Gaussian 16 GINC-ESTREMERA APULGAR Optimization isopyrazam_anti CONF8 octanol EM64L-G16RevC.01 24-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 95 95 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C20H23F2N3O)] C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 336.23030639999973 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0302,.9808,2.4303;-2.2134,-1.0376,2.5102;-.6759,.1556,-1.6683;-.7355,.9429,.4531;-4.5791,-1.0244,-1.0818;-4.6509,-.9597,.2392;3.192,-.4917,-1.0678;1.965,-.6463,-.137;3.9763,.37,-.0516;2.6134,-1.2419,1.1386;3.9984,-.5539,1.1911;1.6981,.8024,.1751;2.9486,1.428,.2424;3.8544,-1.7737,-1.5664;.5505,1.5204,.4643;3.0785,2.7524,.6102;5.1592,-1.458,-2.2902;2.9076,-2.537,-2.487;.675,2.8676,.8174;1.9194,3.4717,.8961;-1.2755,.3103,-.6165;-2.6488,-.203,-.4615;-3.4985,-.4643,.6394;-3.4041,-.5939,-1.5483;-3.2954,-.3238,2.1012;-5.6781,-1.5598,-1.8548;2.9232,.1097,-1.9449;1.1266,-1.2192,-.5221;4.9535,.7439,-.3554;2.7074,-2.3258,1.0498;2.0089,-1.0503,2.0257;4.1587,.0099,2.1107;4.811,-1.2796,1.1186;4.0929,-2.4253,-.7193;4.0501,3.2266,.6768;4.9923,-.7769,-3.1288;5.8946,-.9942,-1.6307;5.6156,-2.3652,-2.6913;3.3743,-3.4501,-2.8624;1.9874,-2.8311,-1.9794;2.6256,-1.9322,-3.3527;-.2159,3.4479,1.0266;1.9836,4.516,1.1738;-1.3605,1.2543,1.1794;-3.1763,-.5812,-2.6019;-4.1715,-.6442,2.6648;-5.9529,-.867,-2.6462;-5.4053,-2.5193,-2.291;-6.5275,-1.7006,-1.1937; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4016957/Gau-37336.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4016957/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_anti/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 isopyrazam_anti CONF8 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3714 1.3592 1.2206 1.4098 1.355 1.0075 1.3245 1.3355 1.4464 1.3167 1.5479 1.5461 1.5267 1.0969 1.5499 1.5057 1.086 1.5487 1.504 1.0894 1.5473 1.0916 1.0905 1.0906 1.0919 1.3998 1.3843 1.3806 1.5251 1.5254 1.095 1.3983 1.3939 1.0832 1.0931 1.0913 1.0919 1.092 1.0912 1.0931 1.3855 1.0836 1.0825 1.4743 1.4151 1.38 1.4825 1.078 1.0899 1.0872 1.0887 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.1288 115.6972 117.7827 112.3586 120.6561 126.9491 105.9067 93.5852 117.1602 109.9595 117.5502 110.1363 107.7954 101.6326 99.7307 116.8286 105.8624 114.3411 116.3726 101.6603 100.0159 117.5793 105.8135 114.5658 115.2156 103.3871 110.5272 111.7167 111.5491 112.9845 106.7563 103.021 111.7389 110.7241 112.9576 111.6128 106.8657 106.3599 133.5716 119.9121 106.6549 131.4923 121.7122 110.6317 110.3607 109.9732 110.3766 107.702 107.7144 122.8305 118.5468 118.6005 118.1241 121.3889 120.4871 111.252 112.1901 111.0974 107.5624 107.4384 107.0598 111.135 112.1799 111.1771 107.1593 107.4947 107.4588 120.9582 119.4365 119.6044 120.6808 120.0742 119.2423 122.934 120.2678 116.7979 134.8617 121.7134 103.4043 111.0079 117.0866 131.8652 107.3187 122.0823 130.5968 105.8724 110.6851 108.1169 110.8586 109.264 111.8307 110.1929 110.4925 108.4891 109.4674 109.1543 109.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 46 -56.797 124.947 141.203 -37.053 1.7775 -178.4107 163.4325 -16.7557 0.5412 178.4991 -0.6672 179.8207 -178.4689 2.019 128.7401 -110.1594 9.2937 -53.6233 67.4771 -173.0698 -0.2017 -178.1674 -55.6503 52.9181 179.2019 67.9236 176.492 -57.2242 -168.5878 -60.0194 66.2644 56.2182 -52.3844 -177.8581 -67.05 -175.6526 58.8738 169.0026 60.4 -65.0736 -171.4469 66.1025 -52.5959 -61.1478 176.4016 57.7032 63.9689 -58.4818 -177.1801 35.035 -84.4548 156.8274 -68.727 171.7832 53.0655 161.8241 42.3344 -76.3834 -35.345 149.3822 69.8084 -105.4643 -161.9381 22.7892 -36.2252 -157.7727 83.2273 67.8397 -53.7078 -172.7079 -164.1127 74.3398 -44.6602 33.8279 -150.5417 -71.4399 104.1905 160.9004 -23.4692 0.6701 121.388 -118.1651 119.4548 -119.8273 0.6195 -120.2672 0.4507 120.8976 0.9753 -175.1781 177.0253 0.872 -3.3648 174.8903 -178.1305 0.1246 -176.14 3.8705 -1.0622 178.9483 -57.656 62.8944 -177.3059 64.7854 -174.6643 -54.8646 -177.8747 -57.3243 62.4754 179.2049 -60.8493 59.5087 56.6047 176.5505 -63.0915 -60.7276 59.2182 179.5762 177.4295 -2.9227 -0.9014 178.7464 0.2734 -179.1244 -179.737 0.8653 0.7091 -179.8882 -178.9381 0.4646 163.348 -14.7049 -16.4691 165.478 -178.4797 -0.9118 -0.1824 177.3855 179.0725 -1.472 0.4911 179.9467 -121.8305 120.9944 -1.2123 60.7198 -56.4554 -178.6621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 736 A 710 A 1120 736 2410.7968103785 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 1.14D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 4.08D-07 NBFU= 706 Berny optimization. local minimum Step number 25 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00296 0.00423 0.00433 0.00434 0.00490 0.00946 0.01149 0.01402 0.01561 0.01580 0.01688 0.01768 0.01799 0.01901 0.01920 0.02053 0.02180 0.02219 0.02227 0.02273 0.02287 0.02333 0.02372 0.02389 0.02959 0.03346 0.03485 0.03670 0.03884 0.04241 0.04347 0.04421 0.04697 0.04747 0.04982 0.05045 0.05164 0.05289 0.05459 0.05480 0.05492 0.05594 0.05598 0.06733 0.06771 0.06937 0.07639 0.07740 0.07877 0.07995 0.08936 0.09362 0.10633 0.10861 0.11601 0.12627 0.15242 0.15632 0.15828 0.15999 0.15999 0.16000 0.16000 0.16002 0.16004 0.16012 0.16038 0.16152 0.16254 0.16602 0.16756 0.17110 0.17919 0.18142 0.21049 0.21692 0.22109 0.22758 0.22966 0.23531 0.23617 0.23864 0.24021 0.24646 0.24843 0.24988 0.25365 0.25658 0.26813 0.27986 0.28785 0.29484 0.29803 0.29976 0.31017 0.32025 0.32377 0.33070 0.34028 0.34375 0.34455 0.34505 0.34588 0.34590 0.34607 0.34624 0.34653 0.34684 0.34721 0.34751 0.34833 0.34882 0.35081 0.35369 0.35494 0.35568 0.35580 0.35620 0.35713 0.36238 0.36532 0.37907 0.39122 0.39457 0.42893 0.44518 0.44767 0.45257 0.46500 0.47075 0.48158 0.48447 0.49377 0.50000 0.53083 0.53772 0.56378 0.59210 0.63314 0.94518 -1.47835251e-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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.63399 2.60904 2.33285 2.69020 2.57320 1.91110 2.54219 2.54489 2.75449 2.51703 2.95005 2.95068 2.90165 2.07209 2.95357 2.85725 2.05121 2.95324 2.86011 2.05767 2.94761 2.06443 2.06291 2.06306 2.06468 2.65855 2.62356 2.62062 2.90072 2.90077 2.06921 2.65348 2.64953 2.05042 2.07150 2.06672 2.06885 2.06894 2.06626 2.07116 2.63257 2.05038 2.04978 2.79716 2.68588 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0.00006 0.00003 0.00004 -0.00003 -0.00004 -0.00000 -0.00002 -0.00000 0.00017 -0.00000 -0.00001 -0.00019 -0.00020 0.00032 0.00031 0.00033 0.00052 0.00051 0.00053 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00006 0.00010 0.00007 0.00012 0.00003 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 2.63399 2.60904 2.33285 2.69020 2.57320 1.91110 2.54222 2.54487 2.75449 2.51703 2.95005 2.95068 2.90164 2.07209 2.95357 2.85725 2.05121 2.95323 2.86011 2.05767 2.94761 2.06443 2.06291 2.06306 2.06468 2.65855 2.62357 2.62062 2.90072 2.90077 2.06922 2.65348 2.64952 2.05042 2.07150 2.06672 2.06885 2.06894 2.06626 2.07116 2.63257 2.05038 2.04978 2.79715 2.68588 2.62277 2.80960 2.03738 2.05807 2.05721 2.06085 2.06126 2.17333 2.02808 2.06111 1.95841 2.09331 2.23147 1.83987 1.62999 2.05094 1.91423 2.05634 1.91902 1.88103 1.77483 1.73901 2.04230 1.84947 2.00237 2.02016 1.77387 1.74528 2.04919 1.84882 1.99983 2.01239 1.80263 1.92362 1.94380 1.94585 1.96995 1.87837 1.79889 1.94441 1.92730 1.96916 1.94597 1.87858 1.86386 2.32110 2.09573 1.85792 2.30441 2.11809 1.92999 1.92967 1.91354 1.92805 1.88061 1.88063 2.12618 2.08115 2.07548 2.06485 2.11443 2.10390 1.93337 1.95252 1.93510 1.88142 1.87992 1.87869 1.93455 1.95233 1.93360 1.87958 1.88129 1.87973 2.10431 2.07950 2.09934 2.10773 2.09333 2.08206 2.14668 2.10503 2.03148 2.32824 2.14496 1.80931 1.94163 2.04416 2.29655 1.87550 2.13308 2.27460 1.83486 1.93721 1.88121 1.94169 1.89712 1.96602 1.89476 1.91029 1.91330 1.91497 1.91497 1.91540 -0.97590 2.19555 2.38760 -0.72414 -0.03495 3.10543 2.88089 -0.26192 0.01034 -3.13069 -0.01095 3.13553 3.13002 -0.00668 -3.10727 -1.01741 1.08427 0.03498 2.12485 -2.05666 -0.00570 -3.10844 -0.97541 0.92119 3.11213 1.18732 3.08392 -1.00832 -2.94056 -1.04397 1.14698 0.98133 -0.91607 -3.10592 -1.17717 -3.07457 1.01877 2.94232 1.04492 -1.14493 -3.03780 1.10437 -0.96663 -1.10920 3.03297 0.96197 1.07337 -1.06764 -3.13864 0.61760 -1.46303 2.73665 -1.19250 3.01005 0.92655 2.83937 0.75874 -1.32477 -0.61555 2.60460 1.22071 -1.84233 -2.82163 0.39852 -0.63062 -2.74678 1.44982 1.18573 -0.93043 -3.01702 -2.85880 1.30822 -0.77836 0.59478 -2.62822 -1.24243 1.81775 2.80956 -0.41344 0.00782 2.10709 -2.05963 2.07303 -2.11089 0.00559 -2.09347 0.00580 2.12227 0.01308 -3.05772 3.08829 0.01749 -0.06090 3.05093 -3.11556 -0.00373 -3.06738 0.07420 -0.01725 3.12433 -1.03538 1.06426 -3.12158 1.10657 -3.07698 -0.97963 -3.12646 -1.02682 1.07053 3.11770 -1.06751 1.03001 0.97556 3.07354 -1.11214 -1.07458 1.02339 3.12091 3.10301 -0.04743 -0.00960 3.12314 0.00371 -3.12596 -3.13788 0.01565 0.00971 3.13945 -3.12293 0.00681 2.73259 -0.36259 -0.40782 2.78018 -3.10209 -0.00674 -0.00060 3.09476 3.11360 -0.03341 0.00671 -3.14031 -2.08545 2.16108 0.02587 1.10457 -0.93209 -3.06729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000001 0.000910 0.000124 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.516760e-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 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3938 1.3806 1.2345 1.4236 1.3617 1.0113 1.3453 1.3467 1.4576 1.332 1.5611 1.5614 1.5355 1.0965 1.563 1.512 1.0855 1.5628 1.5135 1.0889 1.5598 1.0924 1.0916 1.0917 1.0926 1.4068 1.3883 1.3868 1.535 1.535 1.095 1.4042 1.4021 1.085 1.0962 1.0937 1.0948 1.0948 1.0934 1.096 1.3931 1.085 1.0847 1.4802 1.4213 1.3879 1.4868 1.0781 1.0891 1.0886 1.0906 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.522 116.2008 118.0931 112.209 119.9377 127.8533 105.4169 93.3911 117.5103 109.6773 117.8196 109.9514 107.7753 101.6901 99.638 117.0153 105.9668 114.7278 115.7459 101.6356 99.9971 117.4099 105.9292 114.5819 115.3014 103.2831 110.2155 111.3716 111.4888 112.8699 107.6228 103.0688 111.4063 110.4263 112.8243 111.4956 107.6347 106.7915 132.9888 120.0768 106.4504 132.0336 121.3576 110.5803 110.5623 109.6375 110.4691 107.7507 107.7522 121.8202 119.242 118.9162 118.3075 121.1478 120.5447 110.774 111.8711 110.873 107.7972 107.7116 107.6409 110.8414 111.8603 110.7868 107.6918 107.7897 107.7004 120.5679 119.1467 120.2835 120.7643 119.9388 119.2934 122.9956 120.6097 116.3946 133.3974 122.8974 103.6665 111.2468 117.1218 131.5833 107.4571 122.2168 130.3254 105.1291 110.9945 107.7854 111.2505 108.6971 112.6446 108.5617 109.4514 109.6232 109.7202 109.7208 109.7441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 -55.9177 125.7924 136.7976 -41.4923 -2.0009 177.9305 165.0629 -15.0057 0.5925 -179.3849 -0.6271 179.653 179.3481 -0.3718 -178.052 -58.311 62.105 1.9745 121.7154 -117.8685 -0.3272 -178.1001 -55.8871 52.7798 178.3111 68.0283 176.6952 -57.7735 -168.4819 -59.815 65.7163 56.2256 -52.4873 -177.9562 -67.4476 -176.1605 58.3706 168.5816 59.8687 -65.6003 -174.0545 63.2746 -55.3853 -63.5538 173.7753 55.1154 61.4985 -61.1724 -179.8323 35.387 -83.8242 156.7994 -68.3243 172.4646 53.0881 162.6854 43.4742 -75.9023 -35.2677 149.2317 69.942 -105.5585 -161.6667 22.8327 -36.1306 -157.3776 83.0697 67.9384 -53.3086 -172.8613 -163.7963 74.9567 -44.596 34.0796 -150.5844 -71.1854 104.1506 160.9769 -23.6871 0.4468 120.7257 -118.0091 118.7747 -120.9464 0.3187 -119.948 0.3309 121.596 0.7485 -175.1958 176.9462 1.0019 -3.4878 174.8076 -178.5088 -0.2134 -175.7488 4.2507 -0.9885 179.011 -59.3243 60.9759 -178.8548 63.4009 -176.299 -56.1296 -179.134 -58.8339 61.3355 178.6295 -61.1654 59.0133 55.8938 176.0989 -63.7224 -61.5704 58.6347 178.8134 177.7897 -2.7172 -0.5503 178.9428 0.2126 -179.104 -179.7869 0.8965 0.5566 179.8775 -178.9308 0.3902 156.5624 -20.7809 -23.3707 159.286 -177.7382 -0.3884 -0.0337 177.3161 178.3976 -1.9133 0.3839 -179.927 -119.4855 123.823 1.4848 63.2899 -53.4016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0536872718 PCM SMD-Coulomb. 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5.701005 0.000000 9.829257 8.705013 6.641409 7.214549 10.454042 10.590764 2.800335 4.247808 2.862984 4.378757 3.518587 4.922838 4.265115 2.191584 6.278764 5.218551 1.093659 3.486804 6.962378 6.515328 7.325823 8.597269 9.524694 9.319015 9.678900 11.619107 3.140829 4.928282 2.371289 4.453362 5.417128 4.343394 3.085546 2.490659 5.180256 1.769346 0.000000 10.390634 9.039042 6.845898 7.827011 10.364303 10.620505 3.482596 4.807922 4.178755 5.045424 4.638684 5.826536 5.524906 2.179974 7.150222 6.646230 1.094790 2.745106 8.051061 7.834437 7.652558 8.759151 9.706211 9.280977 10.014211 11.386457 3.738670 5.150793 3.982939 4.782675 6.135128 5.617744 4.107447 2.492620 6.767745 1.769294 1.766453 0.000000 9.164663 7.615521 5.553311 6.857546 8.427612 8.757486 3.482174 4.170969 4.811523 4.641312 5.043183 5.512197 5.832915 2.179636 6.635786 7.159478 2.742813 1.094835 7.830939 8.054496 6.349058 7.151577 8.038990 7.475484 8.516197 9.314831 3.735255 3.960552 5.168568 4.116194 5.621704 6.132668 4.773888 2.493767 7.637665 3.120496 3.745396 2.510194 0.000000 7.423310 5.891401 4.049978 5.236793 6.805336 7.048251 2.801259 2.853781 4.248264 3.517435 4.374590 4.251694 4.925568 2.191293 5.212109 6.286665 3.486398 1.093418 6.515528 6.966543 4.701123 5.445974 6.285777 5.874374 6.753810 7.797466 3.138396 2.348906 4.941025 3.087125 4.343243 5.413845 4.442357 2.489160 6.967931 3.820658 4.345984 3.746020 1.766869 0.000000 8.380259 7.175268 4.191743 5.778559 7.507782 7.976128 2.769073 3.504285 4.280946 4.528748 4.962207 4.556874 4.959452 2.179833 5.537983 6.194385 2.805119 1.096009 6.664088 6.943583 5.177147 6.121920 7.221643 6.391304 7.871114 8.427633 2.532236 3.242278 4.698234 4.384939 5.461621 6.016474 5.040229 3.061375 6.755461 2.640580 3.822362 3.127735 1.770064 1.767914 0.000000 4.191946 5.258353 4.303886 2.644994 6.668658 6.417545 5.640406 4.792127 5.340039 5.499008 5.842513 3.384963 3.857258 7.143984 2.152439 3.412980 8.036000 7.636449 1.085013 2.154632 3.737332 4.703900 5.238673 5.795667 5.150289 8.010195 5.481760 5.086396 6.030720 6.491280 5.129584 5.690390 6.930142 7.529857 4.309845 7.928974 8.029234 9.075192 8.725063 7.329066 7.499910 0.000000 6.396775 7.121422 5.874059 4.581922 8.967148 8.757055 5.649729 5.347501 4.787512 5.825508 5.488717 3.868580 3.381494 7.153040 3.406276 2.158789 7.652901 8.047672 2.143826 1.084698 5.658996 6.882448 7.516540 7.971679 7.322682 10.323055 5.503400 6.048367 5.072446 6.914228 5.657593 5.116744 6.483502 7.530796 2.494889 7.529219 7.340688 8.740268 9.086367 8.037643 7.944482 2.470995 0.000000 2.114320 2.843703 3.154997 1.011309 4.540644 4.077134 5.356365 4.008142 5.549701 4.645789 5.635764 3.247544 4.432370 6.608507 2.078621 4.760227 7.863536 6.738011 2.681854 4.028501 2.043004 2.549210 2.799842 3.867578 2.688218 5.972892 5.421467 3.827768 6.529579 5.363121 4.111379 5.714145 6.645622 6.839844 5.825148 7.929447 8.094523 8.752444 7.762297 6.101431 6.753878 2.555125 4.746973 0.000000 5.309838 5.243005 2.850394 4.207189 2.126988 3.249613 6.666451 5.795876 7.765382 7.018739 8.223370 5.861064 7.138140 7.334116 5.313670 7.856017 8.491753 6.514732 6.230570 7.440232 2.920232 2.241722 3.273607 1.078134 4.727760 2.826041 6.290534 4.909027 8.653785 7.237976 7.039954 8.829149 8.951584 7.889944 8.880764 8.247136 9.223939 9.094177 7.290963 5.829695 6.076731 6.176780 8.217838 4.561468 0.000000 2.014018 2.014028 5.604723 4.369112 3.831107 2.519929 7.966531 6.425630 8.385529 6.556682 7.935861 6.368165 7.646057 8.776228 5.600539 8.203035 10.261197 8.543204 6.336166 7.604714 4.464997 3.520079 2.154867 4.313965 1.089082 4.901275 8.276914 5.861903 9.462379 6.762696 5.796763 8.029341 8.717732 8.705918 9.235219 10.537638 10.631402 10.913109 9.325242 7.574440 8.784059 6.104395 8.282167 3.724907 5.390939 0.000000 6.405279 6.382390 5.288834 6.304018 2.078457 3.310134 8.973010 8.011127 10.109579 9.055538 10.398643 8.186045 9.519502 9.480648 7.573543 10.242830 10.691908 8.490562 8.454479 9.744668 5.136443 3.957554 4.200985 2.630976 5.606445 1.088627 8.681219 7.037944 11.038261 9.121540 8.964264 10.988253 11.076927 9.930117 11.290471 10.499817 11.487174 11.175695 9.102147 7.695307 8.124554 8.250075 10.476649 6.393597 2.493061 5.827045 0.000000 6.082273 5.781467 5.971113 6.601440 2.091091 2.714366 9.352693 8.218893 10.442471 9.001312 10.465716 8.534456 9.927873 9.775451 7.961641 10.729002 11.118210 8.805240 8.934971 10.263980 5.578737 4.199217 3.895470 3.216402 5.043201 1.090560 9.265154 7.214799 11.444137 8.943849 8.783974 11.008916 11.095195 10.038427 11.800398 11.097244 11.887741 11.547179 9.352214 7.869498 8.652891 8.754424 11.042481 6.550189 3.578123 4.975509 1.782029 0.000000 5.771172 6.128766 6.074861 6.477622 2.093395 2.742332 9.819090 8.662645 10.778414 9.552939 10.933613 8.670038 10.033417 10.475091 7.852709 10.630743 11.777100 9.643312 8.592111 9.958238 5.570498 4.187220 3.904680 3.198719 5.078281 1.090769 9.619729 7.757054 11.763071 9.690438 9.259484 11.377628 11.690951 10.829757 11.704874 11.658749 12.479148 12.333993 10.325897 8.774913 9.382451 8.212119 10.601953 6.284453 3.547679 5.044781 1.782206 1.784041 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0931,-2.319,1.1471;2.2286,-.7031,2.3699;.6614,.8703,-1.5568;.8321,-1.1288,-.4688;4.6921,1.3647,-.5726;4.7584,.5318,.4817;-3.0661,.9959,-.1837;-1.749,.463,.4629;-3.8499,-.324,.1021;-2.2356,.0706,1.8955;-3.6808,-.4622,1.6496;-1.6016,-.836,-.2966;-2.9009,-1.3311,-.511;-3.6461,2.307,.366;-.4991,-1.5795,-.6955;-3.1136,-2.5683,-1.1002;-5.0084,2.6053,-.2756;-2.6733,3.4697,.1252;-.7063,-2.8262,-1.3076;-1.9965,-3.3147,-1.5011;1.3247,.0674,-.8938;2.723,.3743,-.5176;3.5753,-.0785,.5258;3.4968,1.3095,-1.1906;3.3495,-1.0396,1.6374;5.8419,2.19,-.9212;-2.9233,1.1199,-1.2638;-.8871,1.1224,.441;-4.8793,-.3815,-.248;-2.2379,.9477,2.5468;-1.5797,-.6754,2.348;-3.8118,-1.4964,1.9739;-4.4253,.1448,2.1702;-3.7985,2.2176,1.4466;-4.1169,-2.9538,-1.2495;-4.9151,2.6899,-1.3645;-5.7396,1.8204,-.0626;-5.4171,3.5497,.0981;-3.0929,4.4114,.4938;-1.7168,3.3117,.6309;-2.4686,3.5904,-.9447;.1521,-3.4026,-1.6365;-2.1328,-4.2794,-1.9779;1.4882,-1.8231,-.1369;3.2667,1.9152,-2.0523;4.2009,-1.1068,2.3131;5.576,2.8123,-1.7739;6.1059,2.822,-.0725;6.6864,1.5506,-1.1812; 0.3276490 0.1234419 0.1071807 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= 726 726 726 726 726 MxSgAt= 49 MxSgA2= 49. 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= 710 RedAO= T EigKep= 1.18D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.06D-07 NBFU= 706 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= 727 727 727 727 727 MxSgAt= 49 MxSgA2= 49. 1 1.59421262e+00 7.65204300e-01 -3.33170178e-02 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 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003597091 0.014157888 0.005035894 0.012444912 -0.007849580 0.006445858 0.010390349 -0.002718869 -0.017742318 -0.002893782 -0.000971167 0.003678985 -0.006236719 -0.003165681 -0.011394258 -0.014062277 -0.005331921 0.013348940 0.000549199 -0.000546552 -0.005758508 -0.007313376 -0.003338488 -0.001762847 0.006604621 0.004070331 -0.000961941 -0.002305877 -0.005705466 0.005757005 0.005641662 -0.001753102 0.005809044 -0.002608596 -0.001026398 -0.000527929 0.003028921 0.002399057 -0.000763950 0.000726994 -0.002154147 0.000850423 0.003356573 0.002471544 0.001017276 0.004258039 0.001985412 0.000286643 0.004643677 0.000282682 -0.001383328 -0.002956305 -0.003315005 -0.002008646 -0.003819868 0.003821825 0.001691872 0.000451621 0.004912474 0.001395809 -0.008689053 -0.000771142 0.009780291 0.004320387 0.001370347 -0.000197961 0.008310909 0.003987404 0.006800039 0.005138821 0.002142255 -0.010098836 -0.013630621 -0.004495969 -0.006587713 -0.006587966 -0.003249068 -0.003858807 0.000049359 -0.000015968 0.000032067 -0.000670454 0.001217407 -0.000096900 -0.000305018 0.000015101 -0.000148408 0.000217857 -0.000806759 -0.000723851 -0.000749627 0.000981328 0.000608213 -0.000264326 0.001078689 0.000669142 0.000458765 -0.000686970 -0.000678969 -0.000088420 0.000200691 0.000146643 0.001426294 0.000160053 -0.000085124 -0.000923604 0.001315585 -0.001506265 0.000724421 0.001017124 0.001334625 0.000450698 -0.001988978 -0.000791217 0.001361374 -0.001574507 -0.000635046 -0.001397033 0.000033508 0.001154965 -0.000237591 0.001552088 -0.001374789 -0.001589941 -0.000203556 0.000094292 0.000196641 0.001598492 0.000311647 -0.002203425 0.000722061 0.002693178 0.000479912 0.000097371 0.000055067 0.000234315 -0.000398130 0.000875521 0.000163127 0.001814541 -0.001728206 0.001308695 -0.001621625 -0.000697719 -0.001001361 0.000283789 0.001640099 0.017742318 0.004407205 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1215.55657727771 -1215.55657954583 -0.000002268121 -1215.55657956858 -0.000000022751 -1215.55657956888 -0.000000000300 -1215.55657956964 -0.000000000756 -1215.55657956966 -0.000000000017 -1215.55657956946 0.000000000191 -1215.55657956971 -0.000000000246 -1215.55657957 8 1.210489874577e+03 -7.653908746641e+03 2.820720367008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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) PT129257.400S 2022-07-24T12:04:13.000 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 49 F F O N N N 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 H H H H H H H -0.121883 -0.098565 -0.367694 0.132188 0.128435 -0.189195 -0.049399 0.266326 0.128983 -0.720518 -0.360523 0.073982 -0.113670 0.052872 -0.018695 -0.158635 -0.608369 -0.569539 -0.068338 -0.225154 -0.610432 1.044368 -0.925091 -0.022693 -0.142167 -0.317132 0.152684 0.160808 0.147177 0.162224 0.149996 0.150905 0.159303 0.139880 0.140939 0.148306 0.146029 0.144907 0.145593 0.143683 0.149596 0.146671 0.155131 0.317433 0.179468 0.235640 0.189509 0.197108 0.197548 -0.00000 -24.70273 -24.69996 -19.10136 -14.41591 -14.35713 -14.35084 -10.35077 -10.29378 -10.22710 -10.22647 -10.21673 -10.21202 -10.19777 -10.17339 -10.17332 -10.17272 -10.17255 -10.17092 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0.53218 0.53756 0.53822 0.54436 0.55421 0.55958 0.56709 0.56908 0.57615 0.57973 0.58476 0.58973 0.60067 0.60571 0.61240 0.61488 0.61858 0.62351 0.62636 0.63197 0.63910 0.64248 0.65082 0.65677 0.65967 0.66419 0.66576 0.67260 0.67702 0.68155 0.68447 0.68663 0.69049 0.69836 0.69961 0.70524 0.70776 0.71023 0.71260 0.71432 0.71825 0.72430 0.72848 0.72983 0.73266 0.74042 0.74314 0.74641 0.75473 0.75628 0.75962 0.76179 0.76521 0.77158 0.77500 0.77831 0.78397 0.79612 0.79952 0.80028 0.80765 0.81413 0.81938 0.82075 0.83143 0.83549 0.84631 0.84835 0.85616 0.85924 0.86775 0.87267 0.87668 0.88250 0.89064 0.89532 0.90370 0.91401 0.91743 0.91850 0.92720 0.93467 0.94494 0.94828 0.96414 0.97322 0.98473 0.99067 0.99712 1.00688 1.01052 1.01839 1.02535 1.03657 1.04188 1.04845 1.06269 1.07298 1.07512 1.08191 1.08695 1.09151 1.10916 1.11171 1.11675 1.12047 1.13622 1.15073 1.15581 1.16991 1.18546 1.19088 1.19883 1.20624 1.22535 1.23421 1.24631 1.25962 1.27249 1.28257 1.29219 1.30463 1.31456 1.32425 1.33376 1.33689 1.34355 1.35812 1.36672 1.37594 1.38496 1.40803 1.41400 1.43108 1.43440 1.44290 1.44752 1.45055 1.45468 1.46623 1.47323 1.48276 1.48936 1.50272 1.50460 1.50956 1.51363 1.51968 1.52385 1.52776 1.53916 1.54390 1.54995 1.55098 1.55290 1.56083 1.56756 1.57280 1.57488 1.58682 1.59160 1.60007 1.60428 1.61141 1.61723 1.61811 1.62453 1.62931 1.63365 1.63779 1.65006 1.65438 1.65664 1.66607 1.66975 1.68348 1.69550 1.69926 1.70078 1.70956 1.71696 1.72183 1.72825 1.73340 1.73715 1.74726 1.75857 1.76563 1.76827 1.77271 1.78209 1.79145 1.79676 1.79808 1.80924 1.82371 1.83239 1.83829 1.83984 1.84682 1.85015 1.85880 1.86171 1.86726 1.87819 1.89145 1.89163 1.90233 1.91425 1.92418 1.93210 1.93898 1.94104 1.94698 1.95132 1.96085 1.96827 1.97109 1.98230 1.99964 2.00096 2.00969 2.01090 2.01524 2.03587 2.04449 2.04597 2.05491 2.05945 2.06846 2.07110 2.08273 2.10371 2.11117 2.11547 2.12178 2.14835 2.15743 2.16656 2.16949 2.17021 2.17653 2.19444 2.20053 2.20733 2.21059 2.23584 2.25501 2.25984 2.27508 2.27559 2.30133 2.30319 2.32135 2.33448 2.33711 2.34882 2.35591 2.37577 2.38128 2.39286 2.40443 2.42782 2.44115 2.44777 2.45269 2.46481 2.46854 2.47637 2.47828 2.48066 2.48944 2.50351 2.51106 2.51397 2.53026 2.53580 2.54685 2.56161 2.56886 2.57688 2.58596 2.58849 2.59611 2.59772 2.61172 2.62712 2.64128 2.64723 2.65146 2.65795 2.67876 2.69329 2.70630 2.71405 2.71955 2.72541 2.72887 2.73207 2.74339 2.75111 2.76057 2.76600 2.77164 2.77740 2.78428 2.78875 2.79008 2.80741 2.81047 2.81264 2.82351 2.83332 2.85777 2.86828 2.87199 2.88073 2.89494 2.90890 2.91224 2.92079 2.93214 2.93676 2.95359 2.96269 2.97259 2.98883 2.99089 2.99901 3.01538 3.02089 3.03003 3.03139 3.03720 3.05683 3.06105 3.07369 3.08399 3.08593 3.10168 3.14023 3.15485 3.17530 3.17714 3.18553 3.21472 3.22224 3.25179 3.27529 3.28369 3.30059 3.33361 3.36442 3.36606 3.40169 3.40274 3.41655 3.44229 3.45587 3.48884 3.51461 3.56237 3.58628 3.60177 3.62810 3.67160 3.67649 3.68759 3.70936 3.72733 3.74656 3.77061 3.77455 3.79849 3.80442 3.81473 3.82077 3.83090 3.84689 3.85080 3.85387 3.86038 3.89640 3.93337 3.97376 3.98939 3.99351 4.00396 4.00913 4.04900 4.06471 4.07290 4.07559 4.11319 4.13370 4.13877 4.17358 4.21555 4.25550 4.28750 4.31214 4.33749 4.36782 4.37062 4.38853 4.44225 4.59747 4.76545 4.86618 4.87628 4.89776 4.98846 5.11311 5.13020 5.30598 5.44156 5.82284 6.35904 6.38872 6.41122 6.46552 6.56675 6.66720 23.62428 23.66896 23.76068 23.85254 23.87485 23.88987 23.89763 23.92726 23.95179 23.95568 23.96956 23.98866 23.99476 24.00245 24.02241 24.09808 24.10360 24.11151 24.14352 24.21150 35.50215 35.57171 35.66289 50.04470 66.76590 66.83030 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 49 F F O N N N 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 H H H H H H H -0.135682 -0.102276 -0.377379 0.118905 0.073765 -0.157018 -0.066624 0.252818 0.094488 -0.681828 -0.387436 0.095333 -0.109884 0.041122 -0.067279 -0.178579 -0.603402 -0.573234 -0.107363 -0.164078 -0.556315 1.206163 -1.007294 0.012816 -0.230774 -0.291350 0.152979 0.163837 0.148227 0.161996 0.151246 0.152567 0.159948 0.139182 0.143661 0.148382 0.145590 0.146284 0.146554 0.145967 0.150757 0.148571 0.157535 0.326301 0.184210 0.243732 0.183417 0.200753 0.200688 -0.00000 1.76287404e+00 6.53455607e-01 -7.17249989e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4808 1.6609 -0.1823 4.7822 -114.1676 -145.3057 -157.2052 15.9051 -13.1348 0.9425 24.7252 -6.4129 -18.3124 15.9051 -13.1348 0.9425 206.0405 -5.3362 27.8563 54.5194 84.5027 -47.1323 45.1346 0.0164 -18.0638 -36.9004 -8649.0442 -3035.8155 -1341.1648 562.9595 -284.4807 127.8251 28.6045 22.6573 -69.3180 -1881.3011 -1729.3403 -696.5111 -140.7193 -34.4814 5.7736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1215.5565796 9.631E-10 3.701E-6 19.6273821,-7.4492539,-12.1781282,4.5953288,12.9324716,5.0804086 C01 [X(C20H23F2N3O1)] -1.7538303 -0.5671618 -0.377201 -0.000001362 0.000001066 -0.000000980 -0.000003727 0.000000357 -0.000002068 0.000003364 0.000000778 -0.000006358 -0.000001019 0.000004412 -0.000006060 0.000009259 0.000005070 -0.000024882 0.000002863 0.000002107 0.000014266 -0.000000417 -0.000001477 0.000002472 0.000000998 -0.000000021 -0.000000173 -0.000000682 -0.000002106 0.000002229 -0.000001147 -0.000001216 0.000000445 -0.000000976 -0.000001609 -0.000000050 0.000001718 -0.000000952 -0.000000623 0.000000135 -0.000002398 0.000001354 -0.000000220 0.000000448 0.000000654 -0.000001099 -0.000003700 0.000001596 0.000001237 -0.000001391 0.000003133 -0.000000497 -0.000001646 0.000001604 0.000000466 0.000000586 0.000000087 0.000001517 -0.000001632 0.000002455 0.000001527 -0.000001312 0.000002431 -0.000004470 0.000002021 0.000009957 0.000008192 0.000007510 0.000001437 -0.000006712 -0.000001629 -0.000005573 -0.000013173 -0.000003279 0.000004722 0.000002359 -0.000000014 -0.000002128 0.000000182 0.000004638 0.000000281 0.000000836 -0.000000330 0.000000764 0.000000591 -0.000000971 -0.000000001 0.000000602 -0.000001996 0.000002270 -0.000001871 -0.000001526 0.000000426 -0.000001560 -0.000002122 0.000000335 -0.000000630 -0.000003311 0.000001759 -0.000000947 -0.000002895 0.000001611 -0.000001005 -0.000001894 0.000000394 0.000001232 -0.000002019 0.000003107 0.000001336 -0.000000636 0.000001691 0.000000442 -0.000002373 0.000001608 -0.000000017 -0.000001067 0.000001021 -0.000000816 -0.000000146 -0.000000142 -0.000000925 0.000000199 -0.000000815 0.000000492 0.000000232 0.000000044 0.000001420 0.000000067 0.000001345 0.000001828 -0.000001427 0.000002884 0.000001138 -0.000000670 0.000000098 0.000001724 0.000002630 -0.000002113 -0.000001761 0.000001599 -0.000002008 -0.000000520 0.000004427 -0.000003529 -0.000000746 0.000004890 -0.000005661 0.000000844 0.000004730 -0.000005318 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8677,.6973,2.5214;-1.8736,-1.2576,2.312;-.6597,.2584,-1.7597;-.7527,1.0286,.3867;-4.575,-1.0448,-1.1028;-4.553,-1.1192,.2403;3.1807,-.4761,-1.0473;1.923,-.5954,-.1301;3.9715,.3805,-.0086;2.5361,-1.2097,1.1697;3.9456,-.5464,1.2494;1.6899,.8678,.1713;2.9575,1.4718,.2586;3.8252,-1.7796,-1.5402;.5461,1.6098,.4335;3.0994,2.802,.6242;5.1253,-1.4846,-2.3011;2.8484,-2.5613,-2.4296;.6803,2.9616,.7886;1.9408,3.5464,.8877;-1.2681,.3769,-.692;-2.6215,-.1996,-.5277;-3.3785,-.6071,.6041;-3.4432,-.5122,-1.6017;-3.0618,-.6025,2.0567;-5.7421,-1.5153,-1.8384;2.9395,.1318,-1.9274;1.0709,-1.136,-.5297;4.9632,.7268,-.2956;2.6097,-2.2957,1.0756;1.9161,-.9948,2.0421;4.0936,.0245,2.1681;4.7426,-1.2914,1.1906;4.0764,-2.413,-.6831;4.0796,3.2601,.7058;4.9322,-.8379,-3.1648;5.8636,-.9848,-1.6677;5.5785,-2.4095,-2.6723;3.3118,-3.4801,-2.8034;1.9413,-2.8433,-1.8881;2.5465,-1.962,-3.2961;-.2119,3.5495,.9774;2.0204,4.5929,1.1616;-1.3834,1.2842,1.1348;-3.2869,-.3827,-2.6605;-3.8474,-1.0571,2.6586;-5.5492,-1.4016,-2.9037;-5.9183,-2.5662,-1.6063;-6.6149,-.9245,-1.5572; Gaussian 16 GINC-ESTREMERA APULGAR Optimization isopyrazam_anti CONF8 octanol EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8677,.6973,2.5214;-1.8736,-1.2576,2.312;-.6597,.2584,-1.7597;-.7527,1.0286,.3867;-4.575,-1.0448,-1.1028;-4.553,-1.1192,.2403;3.1807,-.4761,-1.0473;1.923,-.5954,-.1301;3.9715,.3805,-.0086;2.5361,-1.2097,1.1697;3.9456,-.5464,1.2494;1.6899,.8678,.1713;2.9575,1.4718,.2586;3.8252,-1.7796,-1.5402;.5461,1.6098,.4335;3.0994,2.802,.6242;5.1253,-1.4846,-2.3011;2.8484,-2.5613,-2.4296;.6803,2.9616,.7886;1.9408,3.5464,.8877;-1.2681,.3769,-.692;-2.6215,-.1996,-.5277;-3.3785,-.6071,.6041;-3.4432,-.5122,-1.6017;-3.0618,-.6025,2.0567;-5.7421,-1.5153,-1.8384;2.9395,.1318,-1.9274;1.0709,-1.136,-.5297;4.9632,.7268,-.2956;2.6097,-2.2957,1.0756;1.9161,-.9948,2.0421;4.0936,.0245,2.1681;4.7426,-1.2914,1.1906;4.0764,-2.413,-.6831;4.0796,3.2601,.7058;4.9322,-.8379,-3.1648;5.8636,-.9848,-1.6677;5.5785,-2.4095,-2.6723;3.3118,-3.4801,-2.8034;1.9413,-2.8433,-1.8881;2.5465,-1.962,-3.2961;-.2119,3.5495,.9774;2.0204,4.5929,1.1616;-1.3834,1.2842,1.1348;-3.2869,-.3827,-2.6605;-3.8474,-1.0571,2.6586;-5.5492,-1.4016,-2.9037;-5.9183,-2.5662,-1.6063;-6.6149,-.9245,-1.5572; Optimization isopyrazam_anti CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_anti/octanol/CONF8/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 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3938 1.3806 1.2345 1.4236 1.3617 1.0113 1.3453 1.3467 1.4576 1.332 1.5611 1.5614 1.5355 1.0965 1.563 1.512 1.0855 1.5628 1.5135 1.0889 1.5598 1.0924 1.0916 1.0917 1.0926 1.4068 1.3883 1.3868 1.535 1.535 1.095 1.4042 1.4021 1.085 1.0962 1.0937 1.0948 1.0948 1.0934 1.096 1.3931 1.085 1.0847 1.4802 1.4213 1.3879 1.4868 1.0781 1.0891 1.0886 1.0906 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.522 116.2008 118.0931 112.209 119.9377 127.8533 105.4169 93.3911 117.5103 109.6773 117.8196 109.9514 107.7753 101.6901 99.638 117.0153 105.9668 114.7278 115.7459 101.6356 99.9971 117.4099 105.9292 114.5819 115.3014 103.2831 110.2155 111.3716 111.4888 112.8699 107.6228 103.0688 111.4063 110.4263 112.8243 111.4956 107.6347 106.7915 132.9888 120.0768 106.4504 132.0336 121.3576 110.5803 110.5623 109.6375 110.4691 107.7507 107.7522 121.8202 119.242 118.9162 118.3075 121.1478 120.5447 110.774 111.8711 110.873 107.7972 107.7116 107.6409 110.8414 111.8603 110.7868 107.6918 107.7897 107.7004 120.5679 119.1467 120.2835 120.7643 119.9388 119.2934 122.9956 120.6097 116.3946 133.3974 122.8974 103.6665 111.2468 117.1218 131.5833 107.4571 122.2168 130.3254 105.1291 110.9945 107.7854 111.2505 108.6971 112.6446 108.5617 109.4514 109.6232 109.7202 109.7208 109.7441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 46 -55.9177 125.7924 136.7976 -41.4923 -2.0009 177.9305 165.0629 -15.0057 0.5925 -179.3849 -0.6271 179.653 179.3481 -0.3718 -178.052 -58.311 62.105 1.9745 121.7154 -117.8685 -0.3272 -178.1001 -55.8871 52.7798 178.3111 68.0283 176.6952 -57.7735 -168.4819 -59.815 65.7163 56.2256 -52.4873 -177.9562 -67.4476 -176.1605 58.3706 168.5816 59.8687 -65.6003 -174.0545 63.2746 -55.3853 -63.5538 173.7753 55.1154 61.4985 -61.1724 -179.8323 35.387 -83.8242 156.7994 -68.3243 172.4646 53.0881 162.6854 43.4742 -75.9023 -35.2677 149.2317 69.942 -105.5585 -161.6667 22.8327 -36.1306 -157.3776 83.0697 67.9384 -53.3086 -172.8613 -163.7963 74.9567 -44.596 34.0796 -150.5844 -71.1854 104.1506 160.9769 -23.6871 0.4468 120.7257 -118.0091 118.7747 -120.9464 0.3187 -119.948 0.3309 121.596 0.7485 -175.1958 176.9462 1.0019 -3.4878 174.8076 -178.5088 -0.2134 -175.7488 4.2507 -0.9885 179.011 -59.3243 60.9759 -178.8548 63.4009 -176.299 -56.1296 -179.134 -58.8339 61.3355 178.6295 -61.1654 59.0133 55.8938 176.0989 -63.7224 -61.5704 58.6347 178.8134 177.7897 -2.7172 -0.5503 178.9428 0.2126 -179.104 -179.7869 0.8965 0.5566 179.8775 -178.9308 0.3902 156.5624 -20.7809 -23.3707 159.286 -177.7382 -0.3884 -0.0337 177.3161 178.3976 -1.9133 0.3839 -179.927 -119.4855 123.823 1.4848 63.2899 -53.4016 -175.7399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00146 0.00316 0.00329 0.00402 0.00479 0.00524 0.00651 0.00716 0.00935 0.01015 0.01265 0.01414 0.01444 0.01710 0.01781 0.01828 0.01928 0.01969 0.02136 0.02187 0.02346 0.02442 0.02716 0.02912 0.03081 0.03460 0.03613 0.03678 0.03772 0.03928 0.03993 0.04239 0.04242 0.04534 0.04537 0.04586 0.04704 0.04728 0.04818 0.04843 0.04916 0.05284 0.05643 0.05745 0.05806 0.05889 0.05980 0.06864 0.07095 0.07726 0.08469 0.08916 0.09042 0.10464 0.10645 0.10805 0.11474 0.11670 0.11838 0.12164 0.12187 0.12438 0.12994 0.13270 0.13752 0.13850 0.14225 0.14418 0.14927 0.15755 0.16677 0.17134 0.17275 0.17804 0.18032 0.18254 0.18733 0.18890 0.19313 0.19483 0.19822 0.20004 0.20384 0.20415 0.21588 0.21960 0.22093 0.22939 0.23360 0.23970 0.24795 0.25035 0.25341 0.27725 0.28230 0.28372 0.28823 0.29722 0.31021 0.31122 0.32500 0.32647 0.32686 0.32801 0.32878 0.32948 0.32956 0.33167 0.33295 0.33666 0.33853 0.33882 0.33954 0.34019 0.34218 0.34251 0.34387 0.34545 0.34718 0.35013 0.35102 0.35485 0.35581 0.35925 0.36642 0.37248 0.37442 0.39338 0.41236 0.42360 0.42698 0.44498 0.45042 0.46023 0.47162 0.47843 0.50388 0.51648 0.55899 0.74053 Angle between quadratic step and forces= 82.22 degrees. 1 2 0.00017662 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.63399 2.60904 2.33285 2.69020 2.57320 1.91110 2.54219 2.54489 2.75449 2.51703 2.95005 2.95068 2.90165 2.07209 2.95357 2.85725 2.05121 2.95324 2.86011 2.05767 2.94761 2.06443 2.06291 2.06306 2.06468 2.65855 2.62356 2.62062 2.90072 2.90077 2.06921 2.65348 2.64953 2.05042 2.07150 2.06672 2.06885 2.06894 2.06626 2.07116 2.63257 2.05038 2.04978 2.79716 2.68588 2.62276 2.80960 2.03738 2.05807 2.05721 2.06086 2.06125 2.17332 2.02809 2.06111 1.95842 2.09331 2.23146 1.83987 1.62998 2.05094 1.91423 2.05634 1.91901 1.88103 1.77483 1.73901 2.04230 1.84947 2.00238 2.02015 1.77388 1.74528 2.04919 1.84881 1.99983 2.01239 1.80263 1.92362 1.94380 1.94585 1.96995 1.87837 1.79889 1.94441 1.92730 1.96916 1.94597 1.87858 1.86386 2.32109 2.09573 1.85791 2.30442 2.11809 1.92999 1.92968 1.91354 1.92805 1.88060 1.88063 2.12616 2.08116 2.07548 2.06486 2.11443 2.10390 1.93337 1.95252 1.93510 1.88142 1.87992 1.87869 1.93455 1.95233 1.93359 1.87958 1.88129 1.87973 2.10431 2.07950 2.09934 2.10774 2.09333 2.08206 2.14668 2.10504 2.03147 2.32822 2.14496 1.80932 1.94162 2.04416 2.29656 1.87548 2.13309 2.27461 1.83485 1.93722 1.88121 1.94169 1.89712 1.96602 1.89476 1.91029 1.91328 1.91498 1.91499 1.91540 -0.97595 2.19549 2.38757 -0.72418 -0.03492 3.10547 2.88089 -0.26190 0.01034 -3.13086 -0.01094 3.13554 3.13022 -0.00649 -3.10759 -1.01772 1.08394 0.03446 2.12434 -2.05719 -0.00571 -3.10843 -0.97541 0.92118 3.11212 1.18732 3.08391 -1.00834 -2.94056 -1.04397 1.14697 0.98132 -0.91608 -3.10592 -1.17718 -3.07458 1.01876 2.94230 1.04491 -1.14494 -3.03782 1.10435 -0.96666 -1.10922 3.03295 0.96194 1.07335 -1.06766 -3.13867 0.61762 -1.46301 2.73667 -1.19248 3.01007 0.92656 2.83940 0.75877 -1.32474 -0.61554 2.60459 1.22072 -1.84234 -2.82162 0.39851 -0.63060 -2.74676 1.44984 1.18575 -0.93041 -3.01700 -2.85879 1.30824 -0.77835 0.59480 -2.62819 -1.24242 1.81777 2.80958 -0.41342 0.00780 2.10706 -2.05965 2.07301 -2.11091 0.00556 -2.09349 0.00577 2.12225 0.01306 -3.05774 3.08829 0.01749 -0.06087 3.05097 -3.11557 -0.00373 -3.06740 0.07419 -0.01725 3.12433 -1.03540 1.06423 -3.12160 1.10655 -3.07700 -0.97965 -3.12648 -1.02684 1.07051 3.11767 -1.06754 1.02998 0.97553 3.07351 -1.11217 -1.07461 1.02337 3.12088 3.10302 -0.04742 -0.00960 3.12314 0.00371 -3.12595 -3.13787 0.01565 0.00971 3.13946 -3.12293 0.00681 2.73253 -0.36269 -0.40790 2.78006 -3.10212 -0.00678 -0.00059 3.09475 3.11363 -0.03339 0.00670 -3.14032 -2.08541 2.16112 0.02591 1.10462 -0.93203 -3.06724 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00001 0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00004 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00004 -0.00005 0.00001 -0.00000 0.00003 0.00003 0.00000 -0.00000 0.00009 0.00010 0.00009 0.00009 0.00009 0.00009 0.00008 0.00009 0.00008 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00009 0.00009 0.00009 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00010 0.00001 0.00009 0.00006 0.00006 -0.00001 -0.00001 -0.00007 -0.00004 -0.00001 0.00002 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 2.63399 2.60904 2.33286 2.69019 2.57318 1.91109 2.54224 2.54485 2.75448 2.51702 2.95004 2.95068 2.90164 2.07209 2.95358 2.85725 2.05120 2.95323 2.86011 2.05767 2.94761 2.06443 2.06291 2.06306 2.06468 2.65855 2.62357 2.62062 2.90072 2.90077 2.06921 2.65348 2.64952 2.05042 2.07150 2.06672 2.06885 2.06894 2.06626 2.07116 2.63257 2.05038 2.04978 2.79715 2.68588 2.62278 2.80960 2.03738 2.05807 2.05721 2.06085 2.06126 2.17335 2.02809 2.06113 1.95841 2.09331 2.23147 1.83986 1.62998 2.05094 1.91423 2.05635 1.91901 1.88103 1.77483 1.73901 2.04230 1.84946 2.00237 2.02016 1.77387 1.74528 2.04919 1.84881 1.99983 2.01239 1.80263 1.92363 1.94380 1.94585 1.96995 1.87837 1.79889 1.94441 1.92730 1.96916 1.94596 1.87858 1.86385 2.32110 2.09573 1.85792 2.30441 2.11810 1.93000 1.92967 1.91354 1.92805 1.88061 1.88063 2.12619 2.08114 2.07548 2.06485 2.11443 2.10390 1.93338 1.95252 1.93510 1.88141 1.87992 1.87868 1.93455 1.95233 1.93360 1.87958 1.88129 1.87972 2.10431 2.07950 2.09934 2.10773 2.09333 2.08206 2.14667 2.10502 2.03149 2.32825 2.14495 1.80930 1.94164 2.04417 2.29654 1.87550 2.13309 2.27459 1.83485 1.93721 1.88120 1.94169 1.89712 1.96603 1.89476 1.91028 1.91330 1.91497 1.91497 1.91540 -0.97581 2.19564 2.38746 -0.72427 -0.03508 3.10532 2.88098 -0.26181 0.01032 -3.13067 -0.01093 3.13553 3.13000 -0.00673 -3.10714 -1.01728 1.08439 0.03516 2.12502 -2.05649 -0.00569 -3.10841 -0.97540 0.92118 3.11214 1.18734 3.08392 -1.00831 -2.94055 -1.04396 1.14699 0.98133 -0.91607 -3.10591 -1.17717 -3.07457 1.01877 2.94232 1.04492 -1.14493 -3.03772 1.10446 -0.96654 -1.10911 3.03306 0.96206 1.07346 -1.06755 -3.13855 0.61759 -1.46304 2.73664 -1.19251 3.01004 0.92653 2.83936 0.75873 -1.32478 -0.61555 2.60462 1.22071 -1.84231 -2.82164 0.39853 -0.63062 -2.74679 1.44981 1.18573 -0.93044 -3.01702 -2.85881 1.30821 -0.77837 0.59479 -2.62823 -1.24243 1.81773 2.80956 -0.41346 0.00783 2.10710 -2.05962 2.07305 -2.11087 0.00560 -2.09346 0.00581 2.12229 0.01308 -3.05771 3.08827 0.01749 -0.06091 3.05091 -3.11555 -0.00373 -3.06737 0.07422 -0.01725 3.12433 -1.03531 1.06433 -3.12151 1.10664 -3.07690 -0.97956 -3.12639 -1.02676 1.07059 3.11776 -1.06744 1.03007 0.97562 3.07359 -1.11208 -1.07452 1.02346 3.12097 3.10300 -0.04744 -0.00960 3.12314 0.00371 -3.12595 -3.13787 0.01565 0.00971 3.13945 -3.12293 0.00681 2.73254 -0.36260 -0.40789 2.78016 -3.10205 -0.00672 -0.00060 3.09474 3.11356 -0.03343 0.00669 -3.14030 -2.08551 2.16103 0.02582 1.10453 -0.93212 -3.06734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000001 0.001365 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.839048e-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 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3938 1.3806 1.2345 1.4236 1.3617 1.0113 1.3453 1.3467 1.4576 1.332 1.5611 1.5614 1.5355 1.0965 1.563 1.512 1.0855 1.5628 1.5135 1.0889 1.5598 1.0924 1.0916 1.0917 1.0926 1.4068 1.3883 1.3868 1.535 1.535 1.095 1.4042 1.4021 1.085 1.0962 1.0937 1.0948 1.0948 1.0934 1.096 1.3931 1.085 1.0847 1.4802 1.4213 1.3879 1.4868 1.0781 1.0891 1.0886 1.0906 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.522 116.2008 118.0931 112.209 119.9377 127.8533 105.4169 93.3911 117.5103 109.6773 117.8196 109.9514 107.7753 101.6901 99.638 117.0153 105.9668 114.7278 115.7459 101.6356 99.9971 117.4099 105.9292 114.5819 115.3014 103.2831 110.2155 111.3716 111.4888 112.8699 107.6228 103.0688 111.4063 110.4263 112.8243 111.4956 107.6347 106.7915 132.9888 120.0768 106.4504 132.0336 121.3576 110.5803 110.5623 109.6375 110.4691 107.7507 107.7522 121.8202 119.242 118.9162 118.3075 121.1478 120.5447 110.774 111.8711 110.873 107.7972 107.7116 107.6409 110.8414 111.8603 110.7868 107.6918 107.7897 107.7004 120.5679 119.1467 120.2835 120.7643 119.9388 119.2934 122.9956 120.6097 116.3946 133.3974 122.8974 103.6665 111.2468 117.1218 131.5833 107.4571 122.2168 130.3254 105.1291 110.9945 107.7854 111.2505 108.6971 112.6446 108.5617 109.4514 109.6232 109.7202 109.7208 109.7441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 -55.9177 125.7924 136.7976 -41.4923 -2.0009 177.9305 165.0629 -15.0057 0.5925 -179.3849 -0.6271 179.653 179.3481 -0.3718 -178.052 -58.311 62.105 1.9745 121.7154 -117.8685 -0.3272 -178.1001 -55.8871 52.7798 178.3111 68.0283 176.6952 -57.7735 -168.4819 -59.815 65.7163 56.2256 -52.4873 -177.9562 -67.4476 -176.1605 58.3706 168.5816 59.8687 -65.6003 -174.0545 63.2746 -55.3853 -63.5538 173.7753 55.1154 61.4985 -61.1724 -179.8323 35.387 -83.8242 156.7994 -68.3243 172.4646 53.0881 162.6854 43.4742 -75.9023 -35.2677 149.2317 69.942 -105.5585 -161.6667 22.8327 -36.1306 -157.3776 83.0697 67.9384 -53.3086 -172.8613 -163.7963 74.9567 -44.596 34.0796 -150.5844 -71.1854 104.1506 160.9769 -23.6871 0.4468 120.7257 -118.0091 118.7747 -120.9464 0.3187 -119.948 0.3309 121.596 0.7485 -175.1958 176.9462 1.0019 -3.4878 174.8076 -178.5088 -0.2134 -175.7488 4.2507 -0.9885 179.011 -59.3243 60.9759 -178.8548 63.4009 -176.299 -56.1296 -179.134 -58.8339 61.3355 178.6295 -61.1654 59.0133 55.8938 176.0989 -63.7224 -61.5704 58.6347 178.8134 177.7897 -2.7172 -0.5503 178.9428 0.2126 -179.104 -179.7869 0.8965 0.5566 179.8775 -178.9308 0.3902 156.5624 -20.7809 -23.3707 159.286 -177.7382 -0.3884 -0.0337 177.3161 178.3976 -1.9133 0.3839 -179.927 -119.4855 123.823 1.4848 63.2899 -53.4016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 736 A 710 A 710 1120 736 95 95 2407.1960489888 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538558929 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.203069 0.000000 4.836859 4.511117 0.000000 3.023254 3.192171 2.282318 0.000000 4.368516 4.359273 4.178383 4.596516 0.000000 3.367949 3.389739 4.588559 4.367746 1.345270 0.000000 7.120070 6.118946 3.974400 4.448783 7.776686 7.866463 0.000000 5.626100 4.562591 3.170978 3.172362 6.585767 6.507746 1.561100 0.000000 7.299104 6.498806 4.952792 4.784815 8.733381 8.659041 1.561434 2.272328 0.000000 5.887743 4.555548 4.577130 4.054555 7.467191 7.150361 2.422527 1.562963 2.444934 0.000000 7.041731 5.958027 5.559782 5.029739 8.853306 8.577434 2.421710 2.448702 1.562785 1.559808 0.000000 5.130661 4.668863 3.101757 2.457281 6.673071 6.551828 2.348087 1.511992 2.340056 2.455424 2.872344 0.000000 6.297088 5.916559 4.316231 3.738694 8.057563 7.944857 2.355691 2.344002 1.513504 2.863310 2.455869 1.406845 0.000000 8.211423 6.898490 4.931183 5.705832 8.443613 8.590747 1.535484 2.647484 2.652096 3.054546 3.052455 3.807638 3.815836 0.000000 4.104401 4.195874 2.844323 1.423593 5.969264 5.786634 3.672113 2.660114 3.666096 3.528713 4.107453 1.388330 2.421646 5.112361 0.000000 6.605762 6.637758 5.126767 4.247295 8.756500 8.607106 3.680476 3.673516 2.650381 4.087653 3.509766 2.435742 1.386773 5.118847 2.824395 0.000000 9.586772 8.385561 6.066175 6.934822 9.783940 10.013103 2.524075 3.969705 3.172638 4.338880 3.857215 4.842447 4.471257 1.534994 6.166259 5.571054 0.000000 8.234345 6.817596 4.550447 5.812660 7.691957 7.999252 2.523825 3.163678 3.972085 3.857341 4.335776 4.457138 4.848152 1.535023 5.558403 6.176881 2.521998 0.000000 4.551741 5.161869 3.949278 2.439522 6.873614 6.658901 4.630352 3.878232 4.257946 4.581463 4.814630 2.405070 2.772368 6.147651 1.404163 2.429957 7.005282 6.749861 0.000000 5.823118 6.297342 4.958037 3.720852 8.215625 8.022239 4.632607 4.264973 3.866468 4.801499 4.571681 2.784004 2.394362 6.149120 2.429407 1.402068 6.754264 7.009415 1.393098 0.000000 3.603825 3.473130 1.234489 1.361681 3.622913 3.728024 4.543733 3.382978 5.284043 4.522803 5.639524 3.120261 4.467418 5.595724 2.465350 5.166079 6.850587 5.347697 3.559369 4.778909 0.000000 3.187778 3.121338 2.361313 2.416026 2.204836 2.272951 5.831938 4.579022 6.638827 5.522909 6.812102 4.496192 5.876762 6.714294 3.772398 6.562360 8.050430 6.254144 4.756823 6.070409 1.480195 0.000000 2.374502 2.367421 3.705112 3.101255 2.129918 1.331957 6.765105 5.352128 7.441340 5.972057 7.352677 5.296301 6.677230 7.606974 4.510622 7.320189 9.029108 7.196915 5.407715 6.754752 2.664949 1.421306 0.000000 4.335139 4.282053 2.892436 3.683309 1.346698 2.234484 6.647113 5.564946 7.636290 6.627136 7.919812 5.603223 6.954482 7.378323 4.955670 7.664419 8.651829 6.668422 5.897759 7.187214 2.519697 1.387907 2.208744 0.000000 1.393846 1.380646 4.590860 3.283531 3.530978 2.406285 6.972788 5.443472 7.395953 5.700236 7.053986 5.319314 6.615732 7.858462 4.532745 7.183535 9.316575 7.674288 5.321108 6.603474 3.425270 2.652483 1.486776 3.679342 0.000000 5.671388 5.679547 5.383540 6.026374 1.457613 2.427257 9.017881 7.906897 10.064662 8.813113 10.213939 8.059309 9.434110 9.575631 7.380279 10.142737 10.877345 8.674108 8.257758 9.595776 4.991118 3.631425 3.518112 2.519393 4.815500 0.000000 7.337252 6.562699 3.605373 4.448759 7.650608 7.899448 1.096501 2.189090 2.192901 3.399176 3.400606 2.551052 2.564034 2.141965 3.672392 3.696720 2.744175 2.741122 4.526413 4.536615 4.392043 5.743983 6.846245 6.423338 7.240740 8.836925 0.000000 5.308794 4.093963 2.540136 2.975088 5.675609 5.676391 2.270378 1.085451 3.314421 2.245083 3.431749 2.211364 3.313847 3.003595 2.956806 4.577607 4.438203 2.966520 4.322221 4.968980 2.790411 3.809287 4.621927 4.681347 4.904493 6.947909 2.655668 0.000000 8.322235 7.581515 5.829226 5.764314 9.734796 9.708364 2.277961 3.319321 1.088872 3.433380 2.245820 3.309433 2.210202 3.020966 4.563088 2.936991 2.989761 4.454016 4.951061 4.299349 6.253655 7.644529 8.495395 8.596932 8.467654 11.045811 2.666797 4.321442 0.000000 6.406999 4.765082 5.025052 4.778142 7.611111 7.306544 2.853723 2.194615 3.192520 1.092450 2.207912 3.416331 3.870728 2.930315 4.463509 5.140977 4.288206 3.523377 5.607493 5.883172 5.030360 5.859113 6.239489 6.854597 5.999603 8.879900 3.875520 2.507939 4.068769 0.000000 5.096864 3.808405 4.760121 3.735868 7.212951 6.716496 3.378207 2.208635 3.212713 1.091643 2.224456 2.649564 3.217085 4.134449 3.353834 4.222117 5.422377 4.828966 4.330342 4.685653 4.415460 5.275030 5.500060 6.498588 4.993391 8.600993 4.251265 2.710832 4.208747 1.762733 0.000000 7.002674 6.105084 6.170596 5.259994 9.326632 8.932418 3.379734 3.221394 2.208974 2.223956 1.091725 3.236671 2.651761 4.132655 4.255181 3.329629 4.828643 5.419977 4.709596 4.321698 6.087065 7.239460 7.660074 8.444048 7.183690 10.731440 4.256348 4.214501 2.705459 2.962901 2.407559 0.000000 7.977659 6.710674 6.347557 6.018856 9.598845 9.345650 2.848248 3.190419 2.197237 2.208097 1.092582 3.875596 3.419183 2.921925 5.157580 4.447093 3.517942 4.278664 5.895105 5.598691 6.515858 7.640327 8.170935 8.683953 7.882511 10.915788 3.872821 4.057746 2.516119 2.360356 2.966823 1.763039 0.000000 8.256138 6.760810 5.543155 6.025732 8.768945 8.774575 2.164896 2.871702 2.875749 2.693179 2.690005 4.146028 4.151015 1.094981 5.467428 5.464426 2.140106 2.140151 6.525841 6.522446 6.028908 7.055863 7.777743 7.810306 7.857433 9.926927 3.052392 3.269137 3.285614 2.293103 3.755648 3.751195 2.283168 0.000000 7.624309 7.643960 6.127800 5.332155 9.833854 9.691055 4.223736 4.495982 2.968812 4.751519 3.847414 3.423353 2.158019 5.523392 3.909407 1.085036 5.713760 6.725735 3.413408 2.165496 6.234127 7.641666 8.401688 8.726187 8.230690 11.213503 4.244915 5.468526 2.863712 5.758799 4.956862 3.550694 4.624980 5.840654 0.000000 9.773845 8.745885 5.869051 6.958062 9.730399 10.081772 2.771751 4.280532 3.516973 4.966610 4.532502 4.954969 4.577514 2.179782 6.178708 5.564527 1.096191 2.802362 6.938604 6.677736 6.784815 8.026165 9.128228 8.526182 9.551126 10.777695 2.538165 4.684218 3.268233 5.049817 6.019381 5.466900 4.383088 3.061426 5.701005 0.000000 9.829257 8.705013 6.641409 7.214549 10.454042 10.590764 2.800335 4.247808 2.862984 4.378757 3.518587 4.922838 4.265115 2.191584 6.278764 5.218551 1.093659 3.486804 6.962378 6.515328 7.325823 8.597269 9.524694 9.319015 9.678900 11.619107 3.140829 4.928282 2.371289 4.453362 5.417128 4.343394 3.085546 2.490659 5.180256 1.769346 0.000000 10.390634 9.039042 6.845898 7.827011 10.364303 10.620505 3.482596 4.807922 4.178755 5.045424 4.638684 5.826536 5.524906 2.179974 7.150222 6.646230 1.094790 2.745106 8.051061 7.834437 7.652558 8.759151 9.706211 9.280977 10.014211 11.386457 3.738670 5.150793 3.982939 4.782675 6.135128 5.617744 4.107447 2.492620 6.767745 1.769294 1.766453 0.000000 9.164663 7.615521 5.553311 6.857546 8.427612 8.757486 3.482174 4.170969 4.811523 4.641312 5.043183 5.512197 5.832915 2.179636 6.635786 7.159478 2.742813 1.094835 7.830939 8.054496 6.349058 7.151577 8.038990 7.475484 8.516197 9.314831 3.735255 3.960552 5.168568 4.116194 5.621704 6.132668 4.773888 2.493767 7.637665 3.120496 3.745396 2.510194 0.000000 7.423310 5.891401 4.049978 5.236793 6.805336 7.048251 2.801259 2.853781 4.248264 3.517435 4.374590 4.251694 4.925568 2.191293 5.212109 6.286665 3.486398 1.093418 6.515528 6.966543 4.701123 5.445974 6.285777 5.874374 6.753810 7.797466 3.138396 2.348906 4.941025 3.087125 4.343243 5.413845 4.442357 2.489160 6.967931 3.820658 4.345984 3.746020 1.766869 0.000000 8.380259 7.175268 4.191743 5.778559 7.507782 7.976128 2.769073 3.504285 4.280946 4.528748 4.962207 4.556874 4.959452 2.179833 5.537983 6.194385 2.805119 1.096009 6.664088 6.943583 5.177147 6.121920 7.221643 6.391304 7.871114 8.427633 2.532236 3.242278 4.698234 4.384939 5.461621 6.016474 5.040229 3.061375 6.755461 2.640580 3.822362 3.127735 1.770064 1.767914 0.000000 4.191946 5.258353 4.303886 2.644994 6.668658 6.417545 5.640406 4.792127 5.340039 5.499008 5.842513 3.384963 3.857258 7.143984 2.152439 3.412980 8.036000 7.636449 1.085013 2.154632 3.737332 4.703900 5.238673 5.795667 5.150289 8.010195 5.481760 5.086396 6.030720 6.491280 5.129584 5.690390 6.930142 7.529857 4.309845 7.928974 8.029234 9.075192 8.725063 7.329066 7.499910 0.000000 6.396775 7.121422 5.874059 4.581922 8.967148 8.757055 5.649729 5.347501 4.787512 5.825508 5.488717 3.868580 3.381494 7.153040 3.406276 2.158789 7.652901 8.047672 2.143826 1.084698 5.658996 6.882448 7.516540 7.971679 7.322682 10.323055 5.503400 6.048367 5.072446 6.914228 5.657593 5.116744 6.483502 7.530796 2.494889 7.529219 7.340688 8.740268 9.086367 8.037643 7.944482 2.470995 0.000000 2.114320 2.843703 3.154997 1.011309 4.540644 4.077134 5.356365 4.008142 5.549701 4.645789 5.635764 3.247544 4.432370 6.608507 2.078621 4.760227 7.863536 6.738011 2.681854 4.028501 2.043004 2.549210 2.799842 3.867578 2.688218 5.972892 5.421467 3.827768 6.529579 5.363121 4.111379 5.714145 6.645622 6.839844 5.825148 7.929447 8.094523 8.752444 7.762297 6.101431 6.753878 2.555125 4.746973 0.000000 5.309838 5.243005 2.850394 4.207189 2.126988 3.249613 6.666451 5.795876 7.765382 7.018739 8.223370 5.861064 7.138140 7.334116 5.313670 7.856017 8.491753 6.514732 6.230570 7.440232 2.920232 2.241722 3.273607 1.078134 4.727760 2.826041 6.290534 4.909027 8.653785 7.237976 7.039954 8.829149 8.951584 7.889944 8.880764 8.247136 9.223939 9.094177 7.290963 5.829695 6.076731 6.176780 8.217838 4.561468 0.000000 2.014018 2.014028 5.604723 4.369112 3.831107 2.519929 7.966531 6.425630 8.385529 6.556682 7.935861 6.368165 7.646057 8.776228 5.600539 8.203035 10.261197 8.543204 6.336166 7.604714 4.464997 3.520079 2.154867 4.313965 1.089082 4.901275 8.276914 5.861903 9.462379 6.762696 5.796763 8.029341 8.717732 8.705918 9.235219 10.537638 10.631402 10.913109 9.325242 7.574440 8.784059 6.104395 8.282167 3.724907 5.390939 0.000000 6.405279 6.382390 5.288834 6.304018 2.078457 3.310134 8.973010 8.011127 10.109579 9.055538 10.398643 8.186045 9.519502 9.480648 7.573543 10.242830 10.691908 8.490562 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11.377628 11.690951 10.829757 11.704874 11.658749 12.479148 12.333993 10.325897 8.774913 9.382451 8.212119 10.601953 6.284453 3.547679 5.044781 1.782206 1.784041 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0931,-2.319,1.1471;2.2286,-.7031,2.3699;.6614,.8703,-1.5568;.8321,-1.1288,-.4688;4.6921,1.3647,-.5726;4.7584,.5318,.4817;-3.0661,.9959,-.1837;-1.749,.463,.4629;-3.8499,-.324,.1021;-2.2356,.0706,1.8955;-3.6808,-.4622,1.6496;-1.6016,-.836,-.2966;-2.9009,-1.3311,-.511;-3.6461,2.307,.366;-.4991,-1.5795,-.6955;-3.1136,-2.5683,-1.1002;-5.0084,2.6053,-.2756;-2.6733,3.4697,.1252;-.7063,-2.8262,-1.3076;-1.9965,-3.3147,-1.5011;1.3247,.0674,-.8938;2.723,.3743,-.5176;3.5753,-.0785,.5258;3.4968,1.3095,-1.1906;3.3495,-1.0396,1.6374;5.8419,2.19,-.9212;-2.9233,1.1199,-1.2638;-.8871,1.1224,.441;-4.8793,-.3815,-.248;-2.2379,.9477,2.5468;-1.5797,-.6754,2.348;-3.8118,-1.4964,1.9739;-4.4253,.1448,2.1702;-3.7985,2.2176,1.4466;-4.1169,-2.9538,-1.2495;-4.9151,2.6899,-1.3645;-5.7396,1.8204,-.0626;-5.4171,3.5497,.0981;-3.0929,4.4114,.4938;-1.7168,3.3117,.6309;-2.4686,3.5904,-.9447;.1521,-3.4026,-1.6365;-2.1328,-4.2794,-1.9779;1.4882,-1.8231,-.1369;3.2667,1.9152,-2.0523;4.2009,-1.1068,2.3131;5.576,2.8123,-1.7739;6.1059,2.822,-.0725;6.6864,1.5506,-1.1812; 0.3276490 0.1234419 0.1071807 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= 710 RedAO= T EigKep= 1.18D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.06D-07 NBFU= 706 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= 727 727 727 727 727 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55657956979 -1215.55657957 1 1.210489875400e+03 -7.653908747051e+03 2.820720366593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15219 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 750000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 2.86D+02 6.56D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 5.69D+01 1.55D+00. 147 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 5.92D-01 9.80D-02. 147 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 2.77D-03 6.55D-03. 147 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 6.83D-06 2.05D-04. 125 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 1.09D-08 5.37D-06. 44 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 1.47D-11 2.29D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.84D-14 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 907 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.907 26.620 358.149 2.170 6.936 289.992 424.355 22.874 387.473 7.739 2.146 327.044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69384.900S 2022-07-24T14:28:58.000 -24.70273 -24.69996 -19.10136 -14.41591 -14.35713 -14.35084 -10.35077 -10.29378 -10.22710 -10.22647 -10.21673 -10.21202 -10.19777 -10.17339 -10.17332 -10.17272 -10.17255 -10.17092 -10.17011 -10.16970 -10.16450 -10.16360 -10.15966 -10.15917 -10.14746 -10.14637 -1.26555 -1.20874 -1.08099 -1.05164 -0.94441 -0.88984 -0.87434 -0.83436 -0.81656 -0.78467 -0.76162 -0.75521 -0.73799 -0.71225 -0.69829 -0.69025 -0.67304 -0.65454 -0.62179 -0.61041 -0.60254 -0.59579 -0.57313 -0.56920 -0.56049 -0.54878 -0.54672 -0.53736 -0.52265 -0.50796 -0.49905 -0.49463 -0.48760 -0.47481 -0.45940 -0.45233 -0.44744 -0.44090 -0.43666 -0.43357 -0.43146 -0.42448 -0.42433 -0.42165 -0.41876 -0.41078 -0.40178 -0.39137 -0.39074 -0.37540 -0.37072 -0.36732 -0.36616 -0.35291 -0.35167 -0.34051 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1.83984 1.84682 1.85015 1.85880 1.86171 1.86726 1.87819 1.89145 1.89163 1.90233 1.91425 1.92418 1.93210 1.93898 1.94104 1.94698 1.95132 1.96085 1.96827 1.97109 1.98230 1.99964 2.00096 2.00969 2.01090 2.01524 2.03587 2.04449 2.04597 2.05491 2.05945 2.06846 2.07110 2.08273 2.10371 2.11117 2.11547 2.12178 2.14835 2.15743 2.16656 2.16949 2.17021 2.17653 2.19444 2.20053 2.20733 2.21059 2.23584 2.25501 2.25984 2.27508 2.27559 2.30133 2.30319 2.32135 2.33448 2.33711 2.34882 2.35591 2.37577 2.38128 2.39286 2.40443 2.42782 2.44115 2.44777 2.45269 2.46481 2.46854 2.47637 2.47828 2.48066 2.48944 2.50351 2.51106 2.51397 2.53026 2.53580 2.54685 2.56161 2.56886 2.57688 2.58596 2.58849 2.59611 2.59772 2.61172 2.62712 2.64128 2.64723 2.65146 2.65795 2.67876 2.69329 2.70630 2.71405 2.71955 2.72541 2.72887 2.73207 2.74339 2.75111 2.76057 2.76600 2.77164 2.77740 2.78428 2.78875 2.79008 2.80741 2.81047 2.81264 2.82351 2.83332 2.85777 2.86828 2.87199 2.88073 2.89494 2.90890 2.91224 2.92079 2.93214 2.93676 2.95359 2.96269 2.97259 2.98883 2.99089 2.99901 3.01538 3.02089 3.03003 3.03139 3.03720 3.05683 3.06105 3.07369 3.08399 3.08593 3.10168 3.14023 3.15485 3.17530 3.17714 3.18553 3.21472 3.22224 3.25179 3.27529 3.28369 3.30059 3.33361 3.36442 3.36606 3.40169 3.40274 3.41655 3.44229 3.45587 3.48884 3.51461 3.56237 3.58628 3.60177 3.62810 3.67160 3.67649 3.68759 3.70936 3.72733 3.74656 3.77061 3.77455 3.79849 3.80442 3.81473 3.82077 3.83090 3.84689 3.85080 3.85387 3.86038 3.89640 3.93337 3.97376 3.98939 3.99351 4.00396 4.00913 4.04900 4.06471 4.07290 4.07559 4.11319 4.13370 4.13877 4.17358 4.21555 4.25550 4.28750 4.31214 4.33749 4.36782 4.37062 4.38853 4.44225 4.59747 4.76545 4.86618 4.87628 4.89776 4.98846 5.11311 5.13020 5.30598 5.44156 5.82284 6.35904 6.38872 6.41122 6.46552 6.56675 6.66720 23.62428 23.66896 23.76068 23.85254 23.87485 23.88987 23.89763 23.92726 23.95179 23.95568 23.96956 23.98866 23.99476 24.00245 24.02241 24.09808 24.10360 24.11151 24.14352 24.21150 35.50215 35.57171 35.66289 50.04470 66.76590 66.83030 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 49 F F O N N N 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 H H H H H H H -0.135682 -0.102276 -0.377379 0.118905 0.073765 -0.157018 -0.066623 0.252818 0.094488 -0.681828 -0.387436 0.095333 -0.109884 0.041122 -0.067279 -0.178579 -0.603402 -0.573234 -0.107363 -0.164078 -0.556315 1.206163 -1.007294 0.012816 -0.230774 -0.291350 0.152979 0.163837 0.148227 0.161996 0.151246 0.152567 0.159948 0.139182 0.143661 0.148382 0.145590 0.146284 0.146554 0.145967 0.150757 0.148571 0.157535 0.326301 0.184210 0.243732 0.183417 0.200753 0.200688 -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 F F O N N N C C C C C C C C C C C C C C C C C C C C -0.135682 -0.102276 -0.377379 0.445206 0.073765 -0.157018 0.086355 0.416654 0.242715 -0.368585 -0.074921 0.095333 -0.109884 0.180304 -0.067279 -0.034918 -0.163145 -0.129956 0.041208 -0.006544 -0.556315 1.206163 -1.007294 0.197025 0.012958 0.293509 0.00000 1.76287434e+00 6.53455348e-01 -7.17247487e-02 4.03907327e+02 2.66198818e+01 3.58148652e+02 2.17009245e+00 6.93568832e+00 2.89992100e+02 -6.4286 -0.0009 0.0004 0.0006 7.0765 8.5545 23.0062 25.5317 33.6591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5689 25.2309 33.6434 51.9541 66.0536 74.1751 82.2209 93.7961 106.3262 121.4752 145.5006 155.4228 172.9960 194.4505 198.4697 224.7150 232.1033 247.6164 250.3819 267.9167 276.3449 300.3812 324.2057 357.1607 388.1059 412.8929 419.5634 440.0665 447.6974 478.3366 493.4469 515.0171 557.7004 563.0826 572.8702 577.1202 598.9257 608.0624 635.4921 683.1979 719.6298 721.8517 738.3441 769.0084 774.9994 793.3195 810.7009 819.1342 838.4283 847.1548 873.5007 875.1749 876.3387 882.1295 890.8322 903.2008 917.8858 939.8451 947.5661 958.4184 974.5350 979.1764 985.8587 1008.2212 1024.5724 1030.7775 1058.9421 1068.3781 1078.3938 1095.1209 1124.7045 1131.0897 1145.8805 1148.6504 1150.8771 1161.0459 1179.7852 1186.3803 1192.7797 1194.7032 1196.4103 1215.6141 1241.2339 1260.9139 1270.2991 1278.0342 1287.5191 1304.7344 1317.2159 1321.1799 1324.0429 1329.7304 1346.8152 1353.1617 1360.8670 1376.9407 1400.1709 1410.1296 1418.7349 1424.1359 1449.4882 1458.4451 1466.6081 1478.3397 1478.5028 1485.4602 1486.3445 1492.4617 1499.3633 1500.1146 1503.9905 1505.8582 1519.8084 1545.1554 1571.9859 1625.9146 1649.1685 1657.2798 3008.3485 3012.3454 3017.1819 3032.1404 3043.6548 3054.2572 3059.1381 3066.3375 3073.6766 3079.7930 3081.1708 3084.2710 3097.1903 3109.8248 3133.9151 3140.9108 3151.6169 3157.9208 3160.7567 3170.0807 3183.5662 3267.9865 3590.5801 5.5146 6.4030 3.7054 3.0763 6.7861 5.2418 1.1488 4.1568 5.4895 5.6084 4.7534 5.2259 5.2687 4.9956 2.9159 3.4855 1.2218 3.3094 1.3043 3.1630 3.2068 2.5086 3.0644 7.2689 3.6745 5.8003 3.4853 5.1492 2.7103 3.2353 4.7189 4.2297 1.6013 3.5689 4.2606 4.4524 3.9209 4.8353 4.2348 3.5945 7.5301 5.2752 4.3773 2.1271 2.3694 4.3212 3.6109 4.2467 3.3168 1.7164 1.5979 2.3848 2.2689 2.9864 2.8599 3.5261 1.7016 1.2008 6.7878 2.9150 1.6177 2.0375 1.5481 1.8118 6.5647 1.7969 6.1415 2.6633 2.0618 1.5938 1.8653 1.2230 1.7173 2.2351 1.3361 1.8319 1.7457 1.6295 1.9641 1.7594 1.6747 1.6382 1.2524 2.9057 1.4843 2.0742 1.7553 1.5556 1.7249 1.5908 2.6237 1.4888 1.3720 1.1894 1.7882 3.7706 1.2453 1.3608 1.2644 3.3661 1.9097 2.3071 1.0366 1.0587 1.5104 1.0558 1.0649 1.0701 1.4986 1.3265 1.2259 3.8086 1.8696 2.4601 5.0092 5.7289 6.1800 7.2446 1.0366 1.0414 1.0784 1.0838 1.0599 1.0614 1.0322 1.1016 1.0999 1.1068 1.1008 1.1002 1.1064 1.0887 1.1071 1.0906 1.0886 1.1060 1.0870 1.0915 1.0968 1.1005 1.0777 0.0017 0.0024 0.0025 0.0049 0.0174 0.0170 0.0046 0.0215 0.0366 0.0488 0.0593 0.0744 0.0929 0.1113 0.0677 0.1037 0.0388 0.1196 0.0482 0.1338 0.1443 0.1334 0.1898 0.5463 0.3261 0.5826 0.3615 0.5875 0.3201 0.4362 0.6770 0.6610 0.2934 0.6667 0.8238 0.8737 0.8287 1.0533 1.0076 0.9885 2.2976 1.6195 1.4060 0.7411 0.8385 1.6023 1.3982 1.6788 1.3738 0.7258 0.7183 1.0762 1.0266 1.3692 1.3372 1.6948 0.8447 0.6249 3.5908 1.5776 0.9052 1.1510 0.8865 1.0851 4.0602 1.1249 4.0576 1.7911 1.4127 1.1262 1.3902 0.9219 1.3285 1.7375 1.0427 1.4550 1.4316 1.3513 1.6464 1.4796 1.4124 1.4263 1.1369 2.7219 1.4112 1.9961 1.7144 1.5603 1.7633 1.6360 2.7100 1.5510 1.4663 1.2831 1.9512 4.2120 1.4385 1.5942 1.4995 4.0223 2.3640 2.8913 1.3137 1.3633 1.9454 1.3726 1.3861 1.4043 1.9849 1.7587 1.6338 5.0884 2.5443 3.4606 7.2931 8.9232 9.9030 11.7235 5.5272 5.5679 5.7843 5.8706 5.7850 5.8339 5.6915 6.1028 6.1225 6.1853 6.1571 6.1663 6.2530 6.2033 6.4065 6.3389 6.3707 6.4984 6.3982 6.4629 6.5495 6.9249 8.1865 2.5211 1.8135 0.7329 0.2979 0.7842 6.1010 0.1371 1.8266 4.3014 1.5398 2.6431 10.2284 2.2498 7.8729 1.3101 6.3484 0.4217 9.2428 0.4529 6.7620 4.3720 0.8438 2.4677 29.6080 4.0009 2.6612 1.0657 6.8027 1.6336 9.6761 6.0468 26.9840 66.2990 7.8266 22.6919 17.6085 29.2025 6.5128 6.3525 7.8323 2.9387 11.6640 22.7622 60.2449 48.4064 56.9502 37.4839 55.0838 7.3435 5.9220 14.9960 0.4411 4.0133 2.0681 4.1385 3.9894 3.4151 3.3896 281.4137 37.4456 0.5472 5.2611 5.0869 4.5519 143.4055 0.5897 49.6178 8.4589 8.7286 66.7689 3.9097 37.1071 6.9262 77.1692 3.0910 12.9557 2.8933 1.0985 96.2293 62.8302 22.8148 1.0106 0.0825 1.3473 17.0027 113.2254 96.0120 2.3687 67.3772 5.7948 45.3073 23.5091 9.8157 11.3432 18.1466 12.6291 12.7104 0.8844 6.0692 16.7842 58.2096 29.8540 19.9441 4.2080 36.0090 6.3020 0.3060 8.7175 40.8329 36.0171 24.5112 59.6652 65.9605 454.2299 350.6151 29.6446 20.3439 470.0592 41.1367 34.5550 35.1282 44.1616 52.5329 77.0526 33.6148 1.6145 164.1024 1.9619 46.8024 72.4993 95.4956 76.4657 9.1563 13.5621 31.9767 4.2335 1.2783 22.8493 24.8167 9.1230 170.4420 -0.08 0.09 0.17 -0.06 0.21 0.03 0.01 0.03 0.01 0.00 0.03 0.01 0.07 -0.11 -0.09 0.03 -0.03 -0.03 -0.02 -0.01 0.04 -0.02 -0.03 0.03 -0.01 -0.03 -0.02 -0.03 -0.09 0.01 -0.02 -0.09 -0.03 -0.00 0.00 -0.02 0.01 0.00 -0.05 -0.03 -0.04 0.08 0.01 0.02 -0.03 0.02 0.02 -0.11 -0.02 -0.02 0.07 -0.04 -0.02 0.15 0.03 0.05 -0.08 0.04 0.05 -0.12 0.01 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_anti/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 isopyrazam_anti CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 95 95 2407.1960489888 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538558929 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.203069 0.000000 4.836859 4.511117 0.000000 3.023254 3.192171 2.282318 0.000000 4.368516 4.359273 4.178383 4.596516 0.000000 3.367949 3.389739 4.588559 4.367746 1.345270 0.000000 7.120070 6.118946 3.974400 4.448783 7.776686 7.866463 0.000000 5.626100 4.562591 3.170978 3.172362 6.585767 6.507746 1.561100 0.000000 7.299104 6.498806 4.952792 4.784815 8.733381 8.659041 1.561434 2.272328 0.000000 5.887743 4.555548 4.577130 4.054555 7.467191 7.150361 2.422527 1.562963 2.444934 0.000000 7.041731 5.958027 5.559782 5.029739 8.853306 8.577434 2.421710 2.448702 1.562785 1.559808 0.000000 5.130661 4.668863 3.101757 2.457281 6.673071 6.551828 2.348087 1.511992 2.340056 2.455424 2.872344 0.000000 6.297088 5.916559 4.316231 3.738694 8.057563 7.944857 2.355691 2.344002 1.513504 2.863310 2.455869 1.406845 0.000000 8.211423 6.898490 4.931183 5.705832 8.443613 8.590747 1.535484 2.647484 2.652096 3.054546 3.052455 3.807638 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8.490562 8.454479 9.744668 5.136443 3.957554 4.200985 2.630976 5.606445 1.088627 8.681219 7.037944 11.038261 9.121540 8.964264 10.988253 11.076927 9.930117 11.290471 10.499817 11.487174 11.175695 9.102147 7.695307 8.124554 8.250075 10.476649 6.393597 2.493061 5.827045 0.000000 6.082273 5.781467 5.971113 6.601440 2.091091 2.714366 9.352693 8.218893 10.442471 9.001312 10.465716 8.534456 9.927873 9.775451 7.961641 10.729002 11.118210 8.805240 8.934971 10.263980 5.578737 4.199217 3.895470 3.216402 5.043201 1.090560 9.265154 7.214799 11.444137 8.943849 8.783974 11.008916 11.095195 10.038427 11.800398 11.097244 11.887741 11.547179 9.352214 7.869498 8.652891 8.754424 11.042481 6.550189 3.578123 4.975509 1.782029 0.000000 5.771172 6.128766 6.074861 6.477622 2.093395 2.742332 9.819090 8.662645 10.778414 9.552939 10.933613 8.670038 10.033417 10.475091 7.852709 10.630743 11.777100 9.643312 8.592111 9.958238 5.570498 4.187220 3.904680 3.198719 5.078281 1.090769 9.619729 7.757054 11.763071 9.690438 9.259484 11.377628 11.690951 10.829757 11.704874 11.658749 12.479148 12.333993 10.325897 8.774913 9.382451 8.212119 10.601953 6.284453 3.547679 5.044781 1.782206 1.784041 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0931,-2.319,1.1471;2.2286,-.7031,2.3699;.6614,.8703,-1.5568;.8321,-1.1288,-.4688;4.6921,1.3647,-.5726;4.7584,.5318,.4817;-3.0661,.9959,-.1837;-1.749,.463,.4629;-3.8499,-.324,.1021;-2.2356,.0706,1.8955;-3.6808,-.4622,1.6496;-1.6016,-.836,-.2966;-2.9009,-1.3311,-.511;-3.6461,2.307,.366;-.4991,-1.5795,-.6955;-3.1136,-2.5683,-1.1002;-5.0084,2.6053,-.2756;-2.6733,3.4697,.1252;-.7063,-2.8262,-1.3076;-1.9965,-3.3147,-1.5011;1.3247,.0674,-.8938;2.723,.3743,-.5176;3.5753,-.0785,.5258;3.4968,1.3095,-1.1906;3.3495,-1.0396,1.6374;5.8419,2.19,-.9212;-2.9233,1.1199,-1.2638;-.8871,1.1224,.441;-4.8793,-.3815,-.248;-2.2379,.9477,2.5468;-1.5797,-.6754,2.348;-3.8118,-1.4964,1.9739;-4.4253,.1448,2.1702;-3.7985,2.2176,1.4466;-4.1169,-2.9538,-1.2495;-4.9151,2.6899,-1.3645;-5.7396,1.8204,-.0626;-5.4171,3.5497,.0981;-3.0929,4.4114,.4938;-1.7168,3.3117,.6309;-2.4686,3.5904,-.9447;.1521,-3.4026,-1.6365;-2.1328,-4.2794,-1.9779;1.4882,-1.8231,-.1369;3.2667,1.9152,-2.0523;4.2009,-1.1068,2.3131;5.576,2.8123,-1.7739;6.1059,2.822,-.0725;6.6864,1.5506,-1.1812; 0.3276490 0.1234419 0.1071807 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= 710 RedAO= T EigKep= 1.18D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.06D-07 NBFU= 706 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= 727 727 727 727 727 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55657956967 -1215.55657957 1 1.210489874110e+03 -7.653908746311e+03 2.820720367145e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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. PT508.400S 2022-07-24T14:30:03.000 -24.70273 -24.69996 -19.10136 -14.41591 -14.35713 -14.35084 -10.35077 -10.29378 -10.22710 -10.22647 -10.21673 -10.21202 -10.19777 -10.17339 -10.17332 -10.17272 -10.17255 -10.17092 -10.17011 -10.16970 -10.16450 -10.16360 -10.15966 -10.15917 -10.14746 -10.14637 -1.26555 -1.20874 -1.08099 -1.05164 -0.94441 -0.88984 -0.87434 -0.83436 -0.81656 -0.78467 -0.76162 -0.75521 -0.73799 -0.71225 -0.69829 -0.69025 -0.67304 -0.65454 -0.62179 -0.61041 -0.60254 -0.59579 -0.57313 -0.56920 -0.56049 -0.54878 -0.54672 -0.53736 -0.52265 -0.50796 -0.49905 -0.49463 -0.48760 -0.47481 -0.45940 -0.45233 -0.44744 -0.44090 -0.43666 -0.43357 -0.43146 -0.42448 -0.42433 -0.42165 -0.41876 -0.41078 -0.40178 -0.39137 -0.39074 -0.37540 -0.37072 -0.36732 -0.36616 -0.35291 -0.35167 -0.34051 -0.33467 -0.33216 -0.32522 -0.32423 -0.31607 -0.30749 -0.29641 -0.29157 -0.28472 -0.28114 -0.26920 -0.23899 -0.23529 -0.04240 -0.02062 -0.00976 -0.00603 0.00401 0.01241 0.01518 0.01923 0.02538 0.02909 0.03117 0.03491 0.03940 0.04301 0.04583 0.04775 0.05000 0.05385 0.05853 0.06122 0.06495 0.06728 0.07041 0.07246 0.07391 0.07784 0.08719 0.08777 0.08925 0.09374 0.09766 0.10005 0.10174 0.10585 0.10938 0.11221 0.11391 0.11826 0.12121 0.12298 0.12395 0.12822 0.13135 0.13375 0.13508 0.14089 0.14437 0.14923 0.15127 0.15382 0.15666 0.15880 0.16224 0.16389 0.16720 0.16943 0.17209 0.17472 0.17852 0.18010 0.18209 0.18430 0.18648 0.18793 0.19192 0.19266 0.19429 0.19682 0.19807 0.19918 0.20196 0.20368 0.20833 0.21138 0.21314 0.21472 0.21784 0.22070 0.22134 0.22343 0.22543 0.22875 0.23229 0.23405 0.23600 0.23977 0.24056 0.24451 0.24510 0.24782 0.25041 0.25064 0.25605 0.25833 0.26037 0.26193 0.26401 0.26665 0.26975 0.27263 0.27332 0.27429 0.28124 0.28237 0.28511 0.28638 0.28977 0.29533 0.29686 0.29777 0.30404 0.30578 0.30844 0.31410 0.31504 0.31758 0.32184 0.32311 0.32594 0.32995 0.33556 0.33766 0.34201 0.34527 0.34876 0.35328 0.35482 0.35976 0.36282 0.36671 0.37005 0.37073 0.37455 0.37901 0.38303 0.39134 0.39581 0.40074 0.40141 0.40724 0.41335 0.41841 0.42081 0.42478 0.43105 0.43717 0.44458 0.44678 0.45174 0.45912 0.46338 0.46527 0.47516 0.48505 0.48653 0.49309 0.49712 0.50871 0.50911 0.51880 0.52311 0.52484 0.53218 0.53756 0.53822 0.54436 0.55421 0.55958 0.56709 0.56908 0.57615 0.57973 0.58476 0.58973 0.60067 0.60571 0.61240 0.61488 0.61858 0.62351 0.62636 0.63197 0.63910 0.64248 0.65082 0.65677 0.65967 0.66419 0.66576 0.67260 0.67702 0.68155 0.68447 0.68663 0.69049 0.69836 0.69961 0.70524 0.70776 0.71023 0.71260 0.71432 0.71825 0.72430 0.72848 0.72983 0.73266 0.74042 0.74314 0.74641 0.75473 0.75628 0.75962 0.76179 0.76521 0.77158 0.77500 0.77831 0.78397 0.79612 0.79952 0.80028 0.80765 0.81413 0.81938 0.82075 0.83143 0.83549 0.84631 0.84835 0.85616 0.85924 0.86775 0.87267 0.87668 0.88250 0.89064 0.89532 0.90370 0.91401 0.91743 0.91850 0.92720 0.93467 0.94494 0.94828 0.96414 0.97322 0.98473 0.99067 0.99712 1.00688 1.01052 1.01839 1.02535 1.03657 1.04188 1.04845 1.06269 1.07298 1.07512 1.08191 1.08695 1.09151 1.10916 1.11171 1.11675 1.12047 1.13622 1.15073 1.15581 1.16991 1.18546 1.19088 1.19883 1.20624 1.22535 1.23421 1.24631 1.25962 1.27249 1.28257 1.29219 1.30463 1.31456 1.32425 1.33376 1.33689 1.34355 1.35812 1.36672 1.37594 1.38496 1.40803 1.41400 1.43108 1.43440 1.44290 1.44752 1.45055 1.45468 1.46623 1.47323 1.48276 1.48936 1.50272 1.50460 1.50956 1.51363 1.51968 1.52385 1.52776 1.53916 1.54390 1.54995 1.55098 1.55290 1.56083 1.56756 1.57280 1.57488 1.58682 1.59160 1.60007 1.60428 1.61141 1.61723 1.61811 1.62453 1.62931 1.63365 1.63779 1.65006 1.65438 1.65664 1.66607 1.66975 1.68348 1.69550 1.69926 1.70078 1.70956 1.71696 1.72183 1.72825 1.73340 1.73715 1.74726 1.75857 1.76563 1.76827 1.77271 1.78209 1.79145 1.79676 1.79808 1.80924 1.82371 1.83239 1.83829 1.83984 1.84682 1.85015 1.85880 1.86171 1.86726 1.87819 1.89145 1.89163 1.90233 1.91425 1.92418 1.93210 1.93898 1.94104 1.94698 1.95132 1.96085 1.96827 1.97109 1.98230 1.99964 2.00096 2.00969 2.01090 2.01524 2.03587 2.04449 2.04597 2.05491 2.05945 2.06846 2.07110 2.08273 2.10371 2.11117 2.11547 2.12178 2.14835 2.15743 2.16656 2.16949 2.17021 2.17653 2.19444 2.20053 2.20733 2.21059 2.23584 2.25501 2.25984 2.27508 2.27559 2.30133 2.30319 2.32135 2.33448 2.33711 2.34882 2.35591 2.37577 2.38128 2.39286 2.40443 2.42782 2.44115 2.44777 2.45269 2.46481 2.46854 2.47637 2.47828 2.48066 2.48944 2.50351 2.51106 2.51397 2.53026 2.53580 2.54685 2.56161 2.56886 2.57688 2.58596 2.58849 2.59611 2.59772 2.61172 2.62712 2.64128 2.64723 2.65146 2.65795 2.67876 2.69329 2.70630 2.71405 2.71955 2.72541 2.72887 2.73207 2.74339 2.75111 2.76057 2.76600 2.77164 2.77740 2.78428 2.78875 2.79008 2.80741 2.81047 2.81264 2.82351 2.83332 2.85777 2.86828 2.87199 2.88073 2.89494 2.90890 2.91224 2.92079 2.93214 2.93676 2.95359 2.96269 2.97259 2.98883 2.99089 2.99901 3.01538 3.02089 3.03003 3.03139 3.03720 3.05683 3.06105 3.07369 3.08399 3.08593 3.10168 3.14023 3.15485 3.17530 3.17714 3.18553 3.21472 3.22224 3.25179 3.27529 3.28369 3.30059 3.33361 3.36442 3.36606 3.40169 3.40274 3.41655 3.44229 3.45587 3.48884 3.51461 3.56237 3.58628 3.60177 3.62810 3.67160 3.67649 3.68759 3.70936 3.72733 3.74656 3.77061 3.77455 3.79849 3.80442 3.81473 3.82077 3.83090 3.84689 3.85080 3.85387 3.86038 3.89640 3.93337 3.97376 3.98939 3.99351 4.00396 4.00913 4.04900 4.06471 4.07290 4.07559 4.11319 4.13370 4.13877 4.17358 4.21555 4.25550 4.28750 4.31214 4.33749 4.36782 4.37062 4.38853 4.44225 4.59747 4.76545 4.86618 4.87628 4.89776 4.98846 5.11311 5.13020 5.30598 5.44156 5.82284 6.35904 6.38872 6.41122 6.46552 6.56675 6.66720 23.62428 23.66896 23.76068 23.85254 23.87485 23.88987 23.89763 23.92726 23.95179 23.95568 23.96956 23.98866 23.99476 24.00245 24.02241 24.09808 24.10360 24.11151 24.14352 24.21150 35.50215 35.57171 35.66289 50.04470 66.76590 66.83030 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 49 F F O N N N 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 H H H H H H H -0.135682 -0.102276 -0.377379 0.118905 0.073765 -0.157018 -0.066624 0.252818 0.094488 -0.681828 -0.387436 0.095333 -0.109884 0.041122 -0.067279 -0.178579 -0.603402 -0.573234 -0.107363 -0.164078 -0.556315 1.206163 -1.007294 0.012816 -0.230774 -0.291350 0.152979 0.163837 0.148227 0.161996 0.151246 0.152567 0.159948 0.139182 0.143661 0.148382 0.145590 0.146284 0.146554 0.145967 0.150757 0.148571 0.157535 0.326301 0.184210 0.243732 0.183417 0.200753 0.200688 -0.00000 4.4808 1.6609 -0.1823 4.7822 -114.1676 -145.3057 -157.2052 15.9051 -13.1348 0.9425 24.7252 -6.4129 -18.3124 15.9051 -13.1348 0.9425 206.0405 -5.3362 27.8563 54.5194 84.5027 -47.1323 45.1346 0.0164 -18.0638 -36.9004 -8649.0442 -3035.8155 -1341.1648 562.9595 -284.4808 127.8252 28.6045 22.6573 -69.3180 -1881.3011 -1729.3403 -696.5111 -140.7193 -34.4814 5.7736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-07-24T00:00:00.000 0 Wavefunction isopyrazam_anti CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5565796 RMSD=3.668e-09 Dipole=-1.75383,-0.5671618,-0.3772014 Quadrupole=19.6273818,-7.4492543,-12.1781275,4.5953299,12.9324736,5.0804085 PG=C01 [X(C20H23F2N3O1)] 0 -2.8677440129 0.6972532307 2.5213849761 0 -1.8736196738 -1.2575843194 2.3120099389 0 -0.659747618 0.2583928303 -1.7596608957 0 -0.7526589052 1.0286295483 0.3867497188 0 -4.5749734817 -1.0448268387 -1.102763982 0 -4.5529976937 -1.1192010826 0.240268311 0 3.1806861581 -0.4760558281 -1.0472617064 0 1.9230467333 -0.595353921 -0.1301228651 0 3.9715490929 0.3805238127 -0.0085686863 0 2.5361232432 -1.2097471934 1.1696893441 0 3.9455833502 -0.546370146 1.249402268 0 1.6898747625 0.8678173115 0.1713429591 0 2.9574589074 1.471832618 0.2585644551 0 3.8252231282 -1.7796108165 -1.5402415292 0 0.5460812597 1.6097532115 0.4335045029 0 3.0993970915 2.8019907888 0.6241757203 0 5.1253398818 -1.4846209206 -2.3010859332 0 2.8483627891 -2.5613473013 -2.4295828412 0 0.6802710383 2.9616302661 0.7886037909 0 1.9408279354 3.5463531788 0.8876868599 0 -1.2681034748 0.376938106 -0.6920409188 0 -2.6214788966 -0.1995588401 -0.5277148895 0 -3.3784688972 -0.6071178786 0.6040860939 0 -3.4431678562 -0.5121871598 -1.6016684914 0 -3.0618248028 -0.6024577395 2.0567450037 0 -5.7421150887 -1.5152622594 -1.8383639016 0 2.9394973657 0.1318359335 -1.9273807852 0 1.0708983376 -1.136047223 -0.5297460602 0 4.9631597942 0.7268437395 -0.2956452913 0 2.6096616708 -2.2956542365 1.0756435488 0 1.9161070714 -0.9948040062 2.0420787733 0 4.0935843519 0.0245321349 2.1681126031 0 4.7426112174 -1.2913715037 1.1906313506 0 4.0764024695 -2.4130279833 -0.6831100956 0 4.0795970492 3.260086229 0.7057775819 0 4.9321711638 -0.8378572386 -3.1648084717 0 5.8636215071 -0.9847938117 -1.6676794734 0 5.5784987518 -2.4095089757 -2.6722926388 0 3.311844412 -3.4800963644 -2.8034138531 0 1.9412621782 -2.8433133874 -1.8880791285 0 2.5464508612 -1.9620276812 -3.2961276886 0 -0.2119324253 3.5494868581 0.9774169988 0 2.0203814108 4.5928805431 1.1615871992 0 -1.3833742363 1.2841818729 1.1348384854 0 -3.2869409898 -0.3827159476 -2.6605373235 0 -3.8474404719 -1.0570648021 2.6586088903 0 -5.5492485395 -1.4016255983 -2.9037266874 0 -5.9183064012 -2.5661860677 -1.6063359075 0 -6.6148922006 -0.9244915307 -1.5572477512 Gaussian 16 24-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8677,.6973,2.5214;-1.8736,-1.2576,2.312;-.6597,.2584,-1.7597;-.7527,1.0286,.3867;-4.575,-1.0448,-1.1028;-4.553,-1.1192,.2403;3.1807,-.4761,-1.0473;1.923,-.5954,-.1301;3.9715,.3805,-.0086;2.5361,-1.2097,1.1697;3.9456,-.5464,1.2494;1.6899,.8678,.1713;2.9575,1.4718,.2586;3.8252,-1.7796,-1.5402;.5461,1.6098,.4335;3.0994,2.802,.6242;5.1253,-1.4846,-2.3011;2.8484,-2.5613,-2.4296;.6803,2.9616,.7886;1.9408,3.5464,.8877;-1.2681,.3769,-.692;-2.6215,-.1996,-.5277;-3.3785,-.6071,.6041;-3.4432,-.5122,-1.6017;-3.0618,-.6025,2.0567;-5.7421,-1.5153,-1.8384;2.9395,.1318,-1.9274;1.0709,-1.136,-.5297;4.9632,.7268,-.2956;2.6097,-2.2957,1.0756;1.9161,-.9948,2.0421;4.0936,.0245,2.1681;4.7426,-1.2914,1.1906;4.0764,-2.413,-.6831;4.0796,3.2601,.7058;4.9322,-.8379,-3.1648;5.8636,-.9848,-1.6677;5.5785,-2.4095,-2.6723;3.3118,-3.4801,-2.8034;1.9413,-2.8433,-1.8881;2.5465,-1.962,-3.2961;-.2119,3.5495,.9774;2.0204,4.5929,1.1616;-1.3834,1.2842,1.1348;-3.2869,-.3827,-2.6605;-3.8474,-1.0571,2.6586;-5.5492,-1.4016,-2.9037;-5.9183,-2.5662,-1.6063;-6.6149,-.9245,-1.5572; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_anti/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 isopyrazam_anti CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 95 95 2407.1960489888 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538558929 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.203069 0.000000 4.836859 4.511117 0.000000 3.023254 3.192171 2.282318 0.000000 4.368516 4.359273 4.178383 4.596516 0.000000 3.367949 3.389739 4.588559 4.367746 1.345270 0.000000 7.120070 6.118946 3.974400 4.448783 7.776686 7.866463 0.000000 5.626100 4.562591 3.170978 3.172362 6.585767 6.507746 1.561100 0.000000 7.299104 6.498806 4.952792 4.784815 8.733381 8.659041 1.561434 2.272328 0.000000 5.887743 4.555548 4.577130 4.054555 7.467191 7.150361 2.422527 1.562963 2.444934 0.000000 7.041731 5.958027 5.559782 5.029739 8.853306 8.577434 2.421710 2.448702 1.562785 1.559808 0.000000 5.130661 4.668863 3.101757 2.457281 6.673071 6.551828 2.348087 1.511992 2.340056 2.455424 2.872344 0.000000 6.297088 5.916559 4.316231 3.738694 8.057563 7.944857 2.355691 2.344002 1.513504 2.863310 2.455869 1.406845 0.000000 8.211423 6.898490 4.931183 5.705832 8.443613 8.590747 1.535484 2.647484 2.652096 3.054546 3.052455 3.807638 3.815836 0.000000 4.104401 4.195874 2.844323 1.423593 5.969264 5.786634 3.672113 2.660114 3.666096 3.528713 4.107453 1.388330 2.421646 5.112361 0.000000 6.605762 6.637758 5.126767 4.247295 8.756500 8.607106 3.680476 3.673516 2.650381 4.087653 3.509766 2.435742 1.386773 5.118847 2.824395 0.000000 9.586772 8.385561 6.066175 6.934822 9.783940 10.013103 2.524075 3.969705 3.172638 4.338880 3.857215 4.842447 4.471257 1.534994 6.166259 5.571054 0.000000 8.234345 6.817596 4.550447 5.812660 7.691957 7.999252 2.523825 3.163678 3.972085 3.857341 4.335776 4.457138 4.848152 1.535023 5.558403 6.176881 2.521998 0.000000 4.551741 5.161869 3.949278 2.439522 6.873614 6.658901 4.630352 3.878232 4.257946 4.581463 4.814630 2.405070 2.772368 6.147651 1.404163 2.429957 7.005282 6.749861 0.000000 5.823118 6.297342 4.958037 3.720852 8.215625 8.022239 4.632607 4.264973 3.866468 4.801499 4.571681 2.784004 2.394362 6.149120 2.429407 1.402068 6.754264 7.009415 1.393098 0.000000 3.603825 3.473130 1.234489 1.361681 3.622913 3.728024 4.543733 3.382978 5.284043 4.522803 5.639524 3.120261 4.467418 5.595724 2.465350 5.166079 6.850587 5.347697 3.559369 4.778909 0.000000 3.187778 3.121338 2.361313 2.416026 2.204836 2.272951 5.831938 4.579022 6.638827 5.522909 6.812102 4.496192 5.876762 6.714294 3.772398 6.562360 8.050430 6.254144 4.756823 6.070409 1.480195 0.000000 2.374502 2.367421 3.705112 3.101255 2.129918 1.331957 6.765105 5.352128 7.441340 5.972057 7.352677 5.296301 6.677230 7.606974 4.510622 7.320189 9.029108 7.196915 5.407715 6.754752 2.664949 1.421306 0.000000 4.335139 4.282053 2.892436 3.683309 1.346698 2.234484 6.647113 5.564946 7.636290 6.627136 7.919812 5.603223 6.954482 7.378323 4.955670 7.664419 8.651829 6.668422 5.897759 7.187214 2.519697 1.387907 2.208744 0.000000 1.393846 1.380646 4.590860 3.283531 3.530978 2.406285 6.972788 5.443472 7.395953 5.700236 7.053986 5.319314 6.615732 7.858462 4.532745 7.183535 9.316575 7.674288 5.321108 6.603474 3.425270 2.652483 1.486776 3.679342 0.000000 5.671388 5.679547 5.383540 6.026374 1.457613 2.427257 9.017881 7.906897 10.064662 8.813113 10.213939 8.059309 9.434110 9.575631 7.380279 10.142737 10.877345 8.674108 8.257758 9.595776 4.991118 3.631425 3.518112 2.519393 4.815500 0.000000 7.337252 6.562699 3.605373 4.448759 7.650608 7.899448 1.096501 2.189090 2.192901 3.399176 3.400606 2.551052 2.564034 2.141965 3.672392 3.696720 2.744175 2.741122 4.526413 4.536615 4.392043 5.743983 6.846245 6.423338 7.240740 8.836925 0.000000 5.308794 4.093963 2.540136 2.975088 5.675609 5.676391 2.270378 1.085451 3.314421 2.245083 3.431749 2.211364 3.313847 3.003595 2.956806 4.577607 4.438203 2.966520 4.322221 4.968980 2.790411 3.809287 4.621927 4.681347 4.904493 6.947909 2.655668 0.000000 8.322235 7.581515 5.829226 5.764314 9.734796 9.708364 2.277961 3.319321 1.088872 3.433380 2.245820 3.309433 2.210202 3.020966 4.563088 2.936991 2.989761 4.454016 4.951061 4.299349 6.253655 7.644529 8.495395 8.596932 8.467654 11.045811 2.666797 4.321442 0.000000 6.406999 4.765082 5.025052 4.778142 7.611111 7.306544 2.853723 2.194615 3.192520 1.092450 2.207912 3.416331 3.870728 2.930315 4.463509 5.140977 4.288206 3.523377 5.607493 5.883172 5.030360 5.859113 6.239489 6.854597 5.999603 8.879900 3.875520 2.507939 4.068769 0.000000 5.096864 3.808405 4.760121 3.735868 7.212951 6.716496 3.378207 2.208635 3.212713 1.091643 2.224456 2.649564 3.217085 4.134449 3.353834 4.222117 5.422377 4.828966 4.330342 4.685653 4.415460 5.275030 5.500060 6.498588 4.993391 8.600993 4.251265 2.710832 4.208747 1.762733 0.000000 7.002674 6.105084 6.170596 5.259994 9.326632 8.932418 3.379734 3.221394 2.208974 2.223956 1.091725 3.236671 2.651761 4.132655 4.255181 3.329629 4.828643 5.419977 4.709596 4.321698 6.087065 7.239460 7.660074 8.444048 7.183690 10.731440 4.256348 4.214501 2.705459 2.962901 2.407559 0.000000 7.977659 6.710674 6.347557 6.018856 9.598845 9.345650 2.848248 3.190419 2.197237 2.208097 1.092582 3.875596 3.419183 2.921925 5.157580 4.447093 3.517942 4.278664 5.895105 5.598691 6.515858 7.640327 8.170935 8.683953 7.882511 10.915788 3.872821 4.057746 2.516119 2.360356 2.966823 1.763039 0.000000 8.256138 6.760810 5.543155 6.025732 8.768945 8.774575 2.164896 2.871702 2.875749 2.693179 2.690005 4.146028 4.151015 1.094981 5.467428 5.464426 2.140106 2.140151 6.525841 6.522446 6.028908 7.055863 7.777743 7.810306 7.857433 9.926927 3.052392 3.269137 3.285614 2.293103 3.755648 3.751195 2.283168 0.000000 7.624309 7.643960 6.127800 5.332155 9.833854 9.691055 4.223736 4.495982 2.968812 4.751519 3.847414 3.423353 2.158019 5.523392 3.909407 1.085036 5.713760 6.725735 3.413408 2.165496 6.234127 7.641666 8.401688 8.726187 8.230690 11.213503 4.244915 5.468526 2.863712 5.758799 4.956862 3.550694 4.624980 5.840654 0.000000 9.773845 8.745885 5.869051 6.958062 9.730399 10.081772 2.771751 4.280532 3.516973 4.966610 4.532502 4.954969 4.577514 2.179782 6.178708 5.564527 1.096191 2.802362 6.938604 6.677736 6.784815 8.026165 9.128228 8.526182 9.551126 10.777695 2.538165 4.684218 3.268233 5.049817 6.019381 5.466900 4.383088 3.061426 5.701005 0.000000 9.829257 8.705013 6.641409 7.214549 10.454042 10.590764 2.800335 4.247808 2.862984 4.378757 3.518587 4.922838 4.265115 2.191584 6.278764 5.218551 1.093659 3.486804 6.962378 6.515328 7.325823 8.597269 9.524694 9.319015 9.678900 11.619107 3.140829 4.928282 2.371289 4.453362 5.417128 4.343394 3.085546 2.490659 5.180256 1.769346 0.000000 10.390634 9.039042 6.845898 7.827011 10.364303 10.620505 3.482596 4.807922 4.178755 5.045424 4.638684 5.826536 5.524906 2.179974 7.150222 6.646230 1.094790 2.745106 8.051061 7.834437 7.652558 8.759151 9.706211 9.280977 10.014211 11.386457 3.738670 5.150793 3.982939 4.782675 6.135128 5.617744 4.107447 2.492620 6.767745 1.769294 1.766453 0.000000 9.164663 7.615521 5.553311 6.857546 8.427612 8.757486 3.482174 4.170969 4.811523 4.641312 5.043183 5.512197 5.832915 2.179636 6.635786 7.159478 2.742813 1.094835 7.830939 8.054496 6.349058 7.151577 8.038990 7.475484 8.516197 9.314831 3.735255 3.960552 5.168568 4.116194 5.621704 6.132668 4.773888 2.493767 7.637665 3.120496 3.745396 2.510194 0.000000 7.423310 5.891401 4.049978 5.236793 6.805336 7.048251 2.801259 2.853781 4.248264 3.517435 4.374590 4.251694 4.925568 2.191293 5.212109 6.286665 3.486398 1.093418 6.515528 6.966543 4.701123 5.445974 6.285777 5.874374 6.753810 7.797466 3.138396 2.348906 4.941025 3.087125 4.343243 5.413845 4.442357 2.489160 6.967931 3.820658 4.345984 3.746020 1.766869 0.000000 8.380259 7.175268 4.191743 5.778559 7.507782 7.976128 2.769073 3.504285 4.280946 4.528748 4.962207 4.556874 4.959452 2.179833 5.537983 6.194385 2.805119 1.096009 6.664088 6.943583 5.177147 6.121920 7.221643 6.391304 7.871114 8.427633 2.532236 3.242278 4.698234 4.384939 5.461621 6.016474 5.040229 3.061375 6.755461 2.640580 3.822362 3.127735 1.770064 1.767914 0.000000 4.191946 5.258353 4.303886 2.644994 6.668658 6.417545 5.640406 4.792127 5.340039 5.499008 5.842513 3.384963 3.857258 7.143984 2.152439 3.412980 8.036000 7.636449 1.085013 2.154632 3.737332 4.703900 5.238673 5.795667 5.150289 8.010195 5.481760 5.086396 6.030720 6.491280 5.129584 5.690390 6.930142 7.529857 4.309845 7.928974 8.029234 9.075192 8.725063 7.329066 7.499910 0.000000 6.396775 7.121422 5.874059 4.581922 8.967148 8.757055 5.649729 5.347501 4.787512 5.825508 5.488717 3.868580 3.381494 7.153040 3.406276 2.158789 7.652901 8.047672 2.143826 1.084698 5.658996 6.882448 7.516540 7.971679 7.322682 10.323055 5.503400 6.048367 5.072446 6.914228 5.657593 5.116744 6.483502 7.530796 2.494889 7.529219 7.340688 8.740268 9.086367 8.037643 7.944482 2.470995 0.000000 2.114320 2.843703 3.154997 1.011309 4.540644 4.077134 5.356365 4.008142 5.549701 4.645789 5.635764 3.247544 4.432370 6.608507 2.078621 4.760227 7.863536 6.738011 2.681854 4.028501 2.043004 2.549210 2.799842 3.867578 2.688218 5.972892 5.421467 3.827768 6.529579 5.363121 4.111379 5.714145 6.645622 6.839844 5.825148 7.929447 8.094523 8.752444 7.762297 6.101431 6.753878 2.555125 4.746973 0.000000 5.309838 5.243005 2.850394 4.207189 2.126988 3.249613 6.666451 5.795876 7.765382 7.018739 8.223370 5.861064 7.138140 7.334116 5.313670 7.856017 8.491753 6.514732 6.230570 7.440232 2.920232 2.241722 3.273607 1.078134 4.727760 2.826041 6.290534 4.909027 8.653785 7.237976 7.039954 8.829149 8.951584 7.889944 8.880764 8.247136 9.223939 9.094177 7.290963 5.829695 6.076731 6.176780 8.217838 4.561468 0.000000 2.014018 2.014028 5.604723 4.369112 3.831107 2.519929 7.966531 6.425630 8.385529 6.556682 7.935861 6.368165 7.646057 8.776228 5.600539 8.203035 10.261197 8.543204 6.336166 7.604714 4.464997 3.520079 2.154867 4.313965 1.089082 4.901275 8.276914 5.861903 9.462379 6.762696 5.796763 8.029341 8.717732 8.705918 9.235219 10.537638 10.631402 10.913109 9.325242 7.574440 8.784059 6.104395 8.282167 3.724907 5.390939 0.000000 6.405279 6.382390 5.288834 6.304018 2.078457 3.310134 8.973010 8.011127 10.109579 9.055538 10.398643 8.186045 9.519502 9.480648 7.573543 10.242830 10.691908 8.490562 8.454479 9.744668 5.136443 3.957554 4.200985 2.630976 5.606445 1.088627 8.681219 7.037944 11.038261 9.121540 8.964264 10.988253 11.076927 9.930117 11.290471 10.499817 11.487174 11.175695 9.102147 7.695307 8.124554 8.250075 10.476649 6.393597 2.493061 5.827045 0.000000 6.082273 5.781467 5.971113 6.601440 2.091091 2.714366 9.352693 8.218893 10.442471 9.001312 10.465716 8.534456 9.927873 9.775451 7.961641 10.729002 11.118210 8.805240 8.934971 10.263980 5.578737 4.199217 3.895470 3.216402 5.043201 1.090560 9.265154 7.214799 11.444137 8.943849 8.783974 11.008916 11.095195 10.038427 11.800398 11.097244 11.887741 11.547179 9.352214 7.869498 8.652891 8.754424 11.042481 6.550189 3.578123 4.975509 1.782029 0.000000 5.771172 6.128766 6.074861 6.477622 2.093395 2.742332 9.819090 8.662645 10.778414 9.552939 10.933613 8.670038 10.033417 10.475091 7.852709 10.630743 11.777100 9.643312 8.592111 9.958238 5.570498 4.187220 3.904680 3.198719 5.078281 1.090769 9.619729 7.757054 11.763071 9.690438 9.259484 11.377628 11.690951 10.829757 11.704874 11.658749 12.479148 12.333993 10.325897 8.774913 9.382451 8.212119 10.601953 6.284453 3.547679 5.044781 1.782206 1.784041 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0931,-2.319,1.1471;2.2286,-.7031,2.3699;.6614,.8703,-1.5568;.8321,-1.1288,-.4688;4.6921,1.3647,-.5726;4.7584,.5318,.4817;-3.0661,.9959,-.1837;-1.749,.463,.4629;-3.8499,-.324,.1021;-2.2356,.0706,1.8955;-3.6808,-.4622,1.6496;-1.6016,-.836,-.2966;-2.9009,-1.3311,-.511;-3.6461,2.307,.366;-.4991,-1.5795,-.6955;-3.1136,-2.5683,-1.1002;-5.0084,2.6053,-.2756;-2.6733,3.4697,.1252;-.7063,-2.8262,-1.3076;-1.9965,-3.3147,-1.5011;1.3247,.0674,-.8938;2.723,.3743,-.5176;3.5753,-.0785,.5258;3.4968,1.3095,-1.1906;3.3495,-1.0396,1.6374;5.8419,2.19,-.9212;-2.9233,1.1199,-1.2638;-.8871,1.1224,.441;-4.8793,-.3815,-.248;-2.2379,.9477,2.5468;-1.5797,-.6754,2.348;-3.8118,-1.4964,1.9739;-4.4253,.1448,2.1702;-3.7985,2.2176,1.4466;-4.1169,-2.9538,-1.2495;-4.9151,2.6899,-1.3645;-5.7396,1.8204,-.0626;-5.4171,3.5497,.0981;-3.0929,4.4114,.4938;-1.7168,3.3117,.6309;-2.4686,3.5904,-.9447;.1521,-3.4026,-1.6365;-2.1328,-4.2794,-1.9779;1.4882,-1.8231,-.1369;3.2667,1.9152,-2.0523;4.2009,-1.1068,2.3131;5.576,2.8123,-1.7739;6.1059,2.822,-.0725;6.6864,1.5506,-1.1812; 0.3276490 0.1234419 0.1071807 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= 710 RedAO= T EigKep= 1.18D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.06D-07 NBFU= 706 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= 727 727 727 727 727 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55657956967 -1215.55657957 1 1.210489874110e+03 -7.653908746311e+03 2.820720367145e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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 4.5745 271.03 0.2368 0.000 94 96 -0.14114 95 96 0.67113 -1215.38846984 2 Singlet-A 4.7128 263.08 0.1504 0.000 94 96 0.65050 95 96 0.17773 95 98 -0.15873 3 Singlet-A 5.0228 246.84 0.0077 0.000 91 96 -0.21259 92 96 -0.41265 93 96 0.46471 95 98 -0.13558 4 Singlet-A 5.2447 236.40 0.0119 0.000 93 96 0.13113 94 96 0.20153 94 97 -0.12351 94 98 0.23432 94 99 -0.32402 95 97 -0.11539 95 98 0.39468 95 99 0.25605 5 Singlet-A 5.3177 233.16 0.0146 0.000 94 97 0.11004 95 97 0.67716 6 Singlet-A 5.5073 225.13 0.0091 0.000 94 97 0.68059 95 97 -0.13054 7 Singlet-A 5.5768 222.32 0.0080 0.000 94 98 0.35259 94 99 0.21746 95 98 -0.30371 95 99 0.45786 8 Singlet-A 5.6360 219.99 0.2985 0.000 90 96 0.10225 92 96 0.46522 93 96 0.44800 94 98 -0.15264 9 Singlet-A 5.8032 213.65 0.0034 0.000 91 96 0.54866 92 96 -0.17131 93 96 0.11838 93 97 -0.35392 10 Singlet-A 5.8326 212.57 0.0383 0.000 94 98 0.18483 94 99 0.12779 95 99 -0.16501 95 100 0.59491 95 101 -0.11388 95 102 -0.16945 PT26678.800S 2022-07-24T15:25:44.000 -24.70273 -24.69996 -19.10136 -14.41591 -14.35713 -14.35084 -10.35077 -10.29378 -10.22710 -10.22647 -10.21673 -10.21202 -10.19777 -10.17339 -10.17332 -10.17272 -10.17255 -10.17092 -10.17011 -10.16970 -10.16450 -10.16360 -10.15966 -10.15917 -10.14746 -10.14637 -1.26555 -1.20874 -1.08099 -1.05164 -0.94441 -0.88984 -0.87434 -0.83436 -0.81656 -0.78467 -0.76162 -0.75521 -0.73799 -0.71225 -0.69829 -0.69025 -0.67304 -0.65454 -0.62179 -0.61041 -0.60254 -0.59579 -0.57313 -0.56920 -0.56049 -0.54878 -0.54672 -0.53736 -0.52265 -0.50796 -0.49905 -0.49463 -0.48760 -0.47481 -0.45940 -0.45233 -0.44744 -0.44090 -0.43666 -0.43357 -0.43146 -0.42448 -0.42433 -0.42165 -0.41876 -0.41078 -0.40178 -0.39137 -0.39074 -0.37540 -0.37072 -0.36732 -0.36616 -0.35291 -0.35167 -0.34051 -0.33467 -0.33216 -0.32522 -0.32423 -0.31607 -0.30749 -0.29641 -0.29157 -0.28472 -0.28114 -0.26920 -0.23899 -0.23529 -0.04240 -0.02062 -0.00976 -0.00603 0.00401 0.01241 0.01518 0.01923 0.02538 0.02909 0.03117 0.03491 0.03940 0.04301 0.04583 0.04775 0.05000 0.05385 0.05853 0.06122 0.06495 0.06728 0.07041 0.07246 0.07391 0.07784 0.08719 0.08777 0.08925 0.09374 0.09766 0.10005 0.10174 0.10585 0.10938 0.11221 0.11391 0.11826 0.12121 0.12298 0.12395 0.12822 0.13135 0.13375 0.13508 0.14089 0.14437 0.14923 0.15127 0.15382 0.15666 0.15880 0.16224 0.16389 0.16720 0.16943 0.17209 0.17472 0.17852 0.18010 0.18209 0.18430 0.18648 0.18793 0.19192 0.19266 0.19429 0.19682 0.19807 0.19918 0.20196 0.20368 0.20833 0.21138 0.21314 0.21472 0.21784 0.22070 0.22134 0.22343 0.22543 0.22875 0.23229 0.23405 0.23600 0.23977 0.24056 0.24451 0.24510 0.24782 0.25041 0.25064 0.25605 0.25833 0.26037 0.26193 0.26401 0.26665 0.26975 0.27263 0.27332 0.27429 0.28124 0.28237 0.28511 0.28638 0.28977 0.29533 0.29686 0.29777 0.30404 0.30578 0.30844 0.31410 0.31504 0.31758 0.32184 0.32311 0.32594 0.32995 0.33556 0.33766 0.34201 0.34527 0.34876 0.35328 0.35482 0.35976 0.36282 0.36671 0.37005 0.37073 0.37455 0.37901 0.38303 0.39134 0.39581 0.40074 0.40141 0.40724 0.41335 0.41841 0.42081 0.42478 0.43105 0.43717 0.44458 0.44678 0.45174 0.45912 0.46338 0.46527 0.47516 0.48505 0.48653 0.49309 0.49712 0.50871 0.50911 0.51880 0.52311 0.52484 0.53218 0.53756 0.53822 0.54436 0.55421 0.55958 0.56709 0.56908 0.57615 0.57973 0.58476 0.58973 0.60067 0.60571 0.61240 0.61488 0.61858 0.62351 0.62636 0.63197 0.63910 0.64248 0.65082 0.65677 0.65967 0.66419 0.66576 0.67260 0.67702 0.68155 0.68447 0.68663 0.69049 0.69836 0.69961 0.70524 0.70776 0.71023 0.71260 0.71432 0.71825 0.72430 0.72848 0.72983 0.73266 0.74042 0.74314 0.74641 0.75473 0.75628 0.75962 0.76179 0.76521 0.77158 0.77500 0.77831 0.78397 0.79612 0.79952 0.80028 0.80765 0.81413 0.81938 0.82075 0.83143 0.83549 0.84631 0.84835 0.85616 0.85924 0.86775 0.87267 0.87668 0.88250 0.89064 0.89532 0.90370 0.91401 0.91743 0.91850 0.92720 0.93467 0.94494 0.94828 0.96414 0.97322 0.98473 0.99067 0.99712 1.00688 1.01052 1.01839 1.02535 1.03657 1.04188 1.04845 1.06269 1.07298 1.07512 1.08191 1.08695 1.09151 1.10916 1.11171 1.11675 1.12047 1.13622 1.15073 1.15581 1.16991 1.18546 1.19088 1.19883 1.20624 1.22535 1.23421 1.24631 1.25962 1.27249 1.28257 1.29219 1.30463 1.31456 1.32425 1.33376 1.33689 1.34355 1.35812 1.36672 1.37594 1.38496 1.40803 1.41400 1.43108 1.43440 1.44290 1.44752 1.45055 1.45468 1.46623 1.47323 1.48276 1.48936 1.50272 1.50460 1.50956 1.51363 1.51968 1.52385 1.52776 1.53916 1.54390 1.54995 1.55098 1.55290 1.56083 1.56756 1.57280 1.57488 1.58682 1.59160 1.60007 1.60428 1.61141 1.61723 1.61811 1.62453 1.62931 1.63365 1.63779 1.65006 1.65438 1.65664 1.66607 1.66975 1.68348 1.69550 1.69926 1.70078 1.70956 1.71696 1.72183 1.72825 1.73340 1.73715 1.74726 1.75857 1.76563 1.76827 1.77271 1.78209 1.79145 1.79676 1.79808 1.80924 1.82371 1.83239 1.83829 1.83984 1.84682 1.85015 1.85880 1.86171 1.86726 1.87819 1.89145 1.89163 1.90233 1.91425 1.92418 1.93210 1.93898 1.94104 1.94698 1.95132 1.96085 1.96827 1.97109 1.98230 1.99964 2.00096 2.00969 2.01090 2.01524 2.03587 2.04449 2.04597 2.05491 2.05945 2.06846 2.07110 2.08273 2.10371 2.11117 2.11547 2.12178 2.14835 2.15743 2.16656 2.16949 2.17021 2.17653 2.19444 2.20053 2.20733 2.21059 2.23584 2.25501 2.25984 2.27508 2.27559 2.30133 2.30319 2.32135 2.33448 2.33711 2.34882 2.35591 2.37577 2.38128 2.39286 2.40443 2.42782 2.44115 2.44777 2.45269 2.46481 2.46854 2.47637 2.47828 2.48066 2.48944 2.50351 2.51106 2.51397 2.53026 2.53580 2.54685 2.56161 2.56886 2.57688 2.58596 2.58849 2.59611 2.59772 2.61172 2.62712 2.64128 2.64723 2.65146 2.65795 2.67876 2.69329 2.70630 2.71405 2.71955 2.72541 2.72887 2.73207 2.74339 2.75111 2.76057 2.76600 2.77164 2.77740 2.78428 2.78875 2.79008 2.80741 2.81047 2.81264 2.82351 2.83332 2.85777 2.86828 2.87199 2.88073 2.89494 2.90890 2.91224 2.92079 2.93214 2.93676 2.95359 2.96269 2.97259 2.98883 2.99089 2.99901 3.01538 3.02089 3.03003 3.03139 3.03720 3.05683 3.06105 3.07369 3.08399 3.08593 3.10168 3.14023 3.15485 3.17530 3.17714 3.18553 3.21472 3.22224 3.25179 3.27529 3.28369 3.30059 3.33361 3.36442 3.36606 3.40169 3.40274 3.41655 3.44229 3.45587 3.48884 3.51461 3.56237 3.58628 3.60177 3.62810 3.67160 3.67649 3.68759 3.70936 3.72733 3.74656 3.77061 3.77455 3.79849 3.80442 3.81473 3.82077 3.83090 3.84689 3.85080 3.85387 3.86038 3.89640 3.93337 3.97376 3.98939 3.99351 4.00396 4.00913 4.04900 4.06471 4.07290 4.07559 4.11319 4.13370 4.13877 4.17358 4.21555 4.25550 4.28750 4.31214 4.33749 4.36782 4.37062 4.38853 4.44225 4.59747 4.76545 4.86618 4.87628 4.89776 4.98846 5.11311 5.13020 5.30598 5.44156 5.82284 6.35904 6.38872 6.41122 6.46552 6.56675 6.66720 23.62428 23.66896 23.76068 23.85254 23.87485 23.88987 23.89763 23.92726 23.95179 23.95568 23.96956 23.98866 23.99476 24.00245 24.02241 24.09808 24.10360 24.11151 24.14352 24.21150 35.50215 35.57171 35.66289 50.04470 66.76590 66.83030 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 49 F F O N N N 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 H H H H H H H -0.135682 -0.102276 -0.377379 0.118905 0.073765 -0.157018 -0.066624 0.252818 0.094488 -0.681828 -0.387436 0.095333 -0.109884 0.041122 -0.067279 -0.178579 -0.603402 -0.573234 -0.107363 -0.164078 -0.556315 1.206163 -1.007294 0.012816 -0.230774 -0.291350 0.152979 0.163837 0.148227 0.161996 0.151246 0.152567 0.159948 0.139182 0.143661 0.148382 0.145590 0.146284 0.146554 0.145967 0.150757 0.148571 0.157535 0.326301 0.184210 0.243732 0.183417 0.200753 0.200688 -0.00000 4.4808 1.6609 -0.1823 4.7822 -114.1676 -145.3057 -157.2052 15.9051 -13.1348 0.9425 24.7252 -6.4129 -18.3124 15.9051 -13.1348 0.9425 206.0405 -5.3362 27.8563 54.5194 84.5027 -47.1323 45.1346 0.0164 -18.0638 -36.9004 -8649.0442 -3035.8155 -1341.1648 562.9595 -284.4808 127.8252 28.6045 22.6573 -69.3180 -1881.3011 -1729.3403 -696.5111 -140.7193 -34.4814 5.7736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-07-24T00:00:00.000 0 Electronic spectrum isopyrazam_anti CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5565796 RMSD=3.229e-09 PG=C01 [X(C20H23F2N3O1)] 0 -2.8677440129 0.6972532307 2.5213849761 0 -1.8736196738 -1.2575843194 2.3120099389 0 -0.659747618 0.2583928303 -1.7596608957 0 -0.7526589052 1.0286295483 0.3867497188 0 -4.5749734817 -1.0448268387 -1.102763982 0 -4.5529976937 -1.1192010826 0.240268311 0 3.1806861581 -0.4760558281 -1.0472617064 0 1.9230467333 -0.595353921 -0.1301228651 0 3.9715490929 0.3805238127 -0.0085686863 0 2.5361232432 -1.2097471934 1.1696893441 0 3.9455833502 -0.546370146 1.249402268 0 1.6898747625 0.8678173115 0.1713429591 0 2.9574589074 1.471832618 0.2585644551 0 3.8252231282 -1.7796108165 -1.5402415292 0 0.5460812597 1.6097532115 0.4335045029 0 3.0993970915 2.8019907888 0.6241757203 0 5.1253398818 -1.4846209206 -2.3010859332 0 2.8483627891 -2.5613473013 -2.4295828412 0 0.6802710383 2.9616302661 0.7886037909 0 1.9408279354 3.5463531788 0.8876868599 0 -1.2681034748 0.376938106 -0.6920409188 0 -2.6214788966 -0.1995588401 -0.5277148895 0 -3.3784688972 -0.6071178786 0.6040860939 0 -3.4431678562 -0.5121871598 -1.6016684914 0 -3.0618248028 -0.6024577395 2.0567450037 0 -5.7421150887 -1.5152622594 -1.8383639016 0 2.9394973657 0.1318359335 -1.9273807852 0 1.0708983376 -1.136047223 -0.5297460602 0 4.9631597942 0.7268437395 -0.2956452913 0 2.6096616708 -2.2956542365 1.0756435488 0 1.9161070714 -0.9948040062 2.0420787733 0 4.0935843519 0.0245321349 2.1681126031 0 4.7426112174 -1.2913715037 1.1906313506 0 4.0764024695 -2.4130279833 -0.6831100956 0 4.0795970492 3.260086229 0.7057775819 0 4.9321711638 -0.8378572386 -3.1648084717 0 5.8636215071 -0.9847938117 -1.6676794734 0 5.5784987518 -2.4095089757 -2.6722926388 0 3.311844412 -3.4800963644 -2.8034138531 0 1.9412621782 -2.8433133874 -1.8880791285 0 2.5464508612 -1.9620276812 -3.2961276886 0 -0.2119324253 3.5494868581 0.9774169988 0 2.0203814108 4.5928805431 1.1615871992 0 -1.3833742363 1.2841818729 1.1348384854 0 -3.2869409898 -0.3827159476 -2.6605373235 0 -3.8474404719 -1.0570648021 2.6586088903 0 -5.5492485395 -1.4016255983 -2.9037266874 0 -5.9183064012 -2.5661860677 -1.6063359075 0 -6.6148922006 -0.9244915307 -1.5572477512 Gaussian 16 24-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8677,.6973,2.5214;-1.8736,-1.2576,2.312;-.6597,.2584,-1.7597;-.7527,1.0286,.3867;-4.575,-1.0448,-1.1028;-4.553,-1.1192,.2403;3.1807,-.4761,-1.0473;1.923,-.5954,-.1301;3.9715,.3805,-.0086;2.5361,-1.2097,1.1697;3.9456,-.5464,1.2494;1.6899,.8678,.1713;2.9575,1.4718,.2586;3.8252,-1.7796,-1.5402;.5461,1.6098,.4335;3.0994,2.802,.6242;5.1253,-1.4846,-2.3011;2.8484,-2.5613,-2.4296;.6803,2.9616,.7886;1.9408,3.5464,.8877;-1.2681,.3769,-.692;-2.6215,-.1996,-.5277;-3.3785,-.6071,.6041;-3.4432,-.5122,-1.6017;-3.0618,-.6025,2.0567;-5.7421,-1.5153,-1.8384;2.9395,.1318,-1.9274;1.0709,-1.136,-.5297;4.9632,.7268,-.2956;2.6097,-2.2957,1.0756;1.9161,-.9948,2.0421;4.0936,.0245,2.1681;4.7426,-1.2914,1.1906;4.0764,-2.413,-.6831;4.0796,3.2601,.7058;4.9322,-.8379,-3.1648;5.8636,-.9848,-1.6677;5.5785,-2.4095,-2.6723;3.3118,-3.4801,-2.8034;1.9413,-2.8433,-1.8881;2.5465,-1.962,-3.2961;-.2119,3.5495,.9774;2.0204,4.5929,1.1616;-1.3834,1.2842,1.1348;-3.2869,-.3827,-2.6605;-3.8474,-1.0571,2.6586;-5.5492,-1.4016,-2.9037;-5.9183,-2.5662,-1.6063;-6.6149,-.9245,-1.5572; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_anti/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 isopyrazam_anti CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1377 A 1221 A 1221 1761 1377 95 95 2407.1960489888 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538558929 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.203069 0.000000 4.836859 4.511117 0.000000 3.023254 3.192171 2.282318 0.000000 4.368516 4.359273 4.178383 4.596516 0.000000 3.367949 3.389739 4.588559 4.367746 1.345270 0.000000 7.120070 6.118946 3.974400 4.448783 7.776686 7.866463 0.000000 5.626100 4.562591 3.170978 3.172362 6.585767 6.507746 1.561100 0.000000 7.299104 6.498806 4.952792 4.784815 8.733381 8.659041 1.561434 2.272328 0.000000 5.887743 4.555548 4.577130 4.054555 7.467191 7.150361 2.422527 1.562963 2.444934 0.000000 7.041731 5.958027 5.559782 5.029739 8.853306 8.577434 2.421710 2.448702 1.562785 1.559808 0.000000 5.130661 4.668863 3.101757 2.457281 6.673071 6.551828 2.348087 1.511992 2.340056 2.455424 2.872344 0.000000 6.297088 5.916559 4.316231 3.738694 8.057563 7.944857 2.355691 2.344002 1.513504 2.863310 2.455869 1.406845 0.000000 8.211423 6.898490 4.931183 5.705832 8.443613 8.590747 1.535484 2.647484 2.652096 3.054546 3.052455 3.807638 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0931,-2.319,1.1471;2.2286,-.7031,2.3699;.6614,.8703,-1.5568;.8321,-1.1288,-.4688;4.6921,1.3647,-.5726;4.7584,.5318,.4817;-3.0661,.9959,-.1837;-1.749,.463,.4629;-3.8499,-.324,.1021;-2.2356,.0706,1.8955;-3.6808,-.4622,1.6496;-1.6016,-.836,-.2966;-2.9009,-1.3311,-.511;-3.6461,2.307,.366;-.4991,-1.5795,-.6955;-3.1136,-2.5683,-1.1002;-5.0084,2.6053,-.2756;-2.6733,3.4697,.1252;-.7063,-2.8262,-1.3076;-1.9965,-3.3147,-1.5011;1.3247,.0674,-.8938;2.723,.3743,-.5176;3.5753,-.0785,.5258;3.4968,1.3095,-1.1906;3.3495,-1.0396,1.6374;5.8419,2.19,-.9212;-2.9233,1.1199,-1.2638;-.8871,1.1224,.441;-4.8793,-.3815,-.248;-2.2379,.9477,2.5468;-1.5797,-.6754,2.348;-3.8118,-1.4964,1.9739;-4.4253,.1448,2.1702;-3.7985,2.2176,1.4466;-4.1169,-2.9538,-1.2495;-4.9151,2.6899,-1.3645;-5.7396,1.8204,-.0626;-5.4171,3.5497,.0981;-3.0929,4.4114,.4938;-1.7168,3.3117,.6309;-2.4686,3.5904,-.9447;.1521,-3.4026,-1.6365;-2.1328,-4.2794,-1.9779;1.4882,-1.8231,-.1369;3.2667,1.9152,-2.0523;4.2009,-1.1068,2.3131;5.576,2.8123,-1.7739;6.1059,2.822,-.0725;6.6864,1.5506,-1.1812; 0.3276490 0.1234419 0.1071807 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= 1221 RedAO= T EigKep= 1.38D-06 NBF= 1221 NBsUse= 1214 1.00D-06 EigRej= 9.62D-07 NBFU= 1214 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= 1345 1345 1345 1345 1345 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.56267731491 -1215.63368102006 -0.071003705155 -1215.63371878649 -0.000037766433 -1215.63404174959 -0.000322963095 -1215.63407271748 -0.000030967891 -1215.63407645286 -0.000003735378 -1215.63407700061 -0.000000547752 -1215.63407703429 -0.000000033683 -1215.63407703793 -0.000000003632 -1215.63407703845 -0.000000000524 -1215.63407703817 0.000000000278 -1215.63407704 11 1.210134175553e+03 -7.653964664813e+03 2.821054486735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320804882 LenY= 11318907376 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. PT22446.900S 2022-07-24T16:12:35.000 -24.70154 -24.69888 -19.09984 -14.41416 -14.35521 -14.34895 -10.34712 -10.29034 -10.22425 -10.22391 -10.21486 -10.21004 -10.19538 -10.17192 -10.17182 -10.17130 -10.17125 -10.16965 -10.16866 -10.16840 -10.16354 -10.16272 -10.15877 -10.15828 -10.14640 -10.14533 -1.26128 -1.20546 -1.07664 -1.04767 -0.94179 -0.88800 -0.87115 -0.83252 -0.81346 -0.78387 -0.75935 -0.75283 -0.73670 -0.71057 -0.69642 -0.68918 -0.67260 -0.65210 -0.61975 -0.60864 -0.60008 -0.59419 -0.57147 -0.56692 -0.55817 -0.54677 -0.54540 -0.53669 -0.52071 -0.50603 -0.49784 -0.49346 -0.48571 -0.47321 -0.45860 -0.45120 -0.44632 -0.43943 -0.43543 -0.43227 -0.42981 -0.42403 -0.42291 -0.42059 -0.41756 -0.40950 -0.40099 -0.39078 -0.38982 -0.37528 -0.37008 -0.36579 -0.36497 -0.35230 -0.35113 -0.33993 -0.33414 -0.33091 -0.32468 -0.32357 -0.31559 -0.30706 -0.29588 -0.29086 -0.28344 -0.27985 -0.26811 -0.23860 -0.23479 -0.04145 -0.01959 -0.00989 -0.00593 0.00291 0.01108 0.01414 0.01822 0.02407 0.02784 0.02961 0.03369 0.03809 0.04196 0.04473 0.04619 0.04889 0.05288 0.05715 0.06023 0.06383 0.06609 0.06918 0.07102 0.07276 0.07650 0.08587 0.08647 0.08776 0.09212 0.09609 0.09822 0.09978 0.10530 0.10832 0.11194 0.11232 0.11698 0.11904 0.12112 0.12168 0.12700 0.13005 0.13221 0.13317 0.13960 0.14097 0.14716 0.14912 0.15143 0.15405 0.15603 0.15976 0.16053 0.16427 0.16676 0.16872 0.17217 0.17482 0.17582 0.17776 0.18040 0.18357 0.18572 0.18745 0.18838 0.18928 0.19225 0.19445 0.19529 0.19683 0.19993 0.20406 0.20634 0.20828 0.21032 0.21264 0.21432 0.21650 0.21770 0.21882 0.22495 0.22700 0.22874 0.22980 0.23256 0.23640 0.23900 0.24022 0.24152 0.24560 0.24605 0.24880 0.25085 0.25541 0.25591 0.25743 0.26008 0.26302 0.26476 0.26588 0.26884 0.27122 0.27567 0.27777 0.28339 0.28382 0.28715 0.28829 0.29176 0.29452 0.29786 0.30233 0.30341 0.30650 0.30843 0.31171 0.31636 0.31781 0.32184 0.32298 0.32362 0.32771 0.33043 0.33352 0.33825 0.33888 0.34543 0.34683 0.34750 0.35231 0.35425 0.35682 0.35794 0.36102 0.36489 0.37168 0.37536 0.38003 0.38172 0.38432 0.38682 0.38917 0.39280 0.39539 0.39616 0.39985 0.40856 0.41085 0.41580 0.41678 0.41850 0.42045 0.42311 0.43002 0.43283 0.43627 0.43929 0.44490 0.44993 0.45347 0.45393 0.46294 0.46343 0.46828 0.47274 0.47559 0.47712 0.48338 0.48582 0.48807 0.49140 0.49825 0.50092 0.50341 0.50595 0.51160 0.51286 0.51477 0.51952 0.52200 0.52618 0.52858 0.53137 0.53568 0.53923 0.54379 0.54787 0.55017 0.56060 0.56310 0.56675 0.56935 0.57285 0.57445 0.57743 0.58230 0.58320 0.58704 0.58996 0.59245 0.59783 0.59986 0.60255 0.60687 0.61021 0.61456 0.61595 0.61907 0.61947 0.62157 0.62585 0.63098 0.63686 0.63963 0.64001 0.64282 0.64664 0.65001 0.65218 0.65433 0.65872 0.66257 0.66630 0.66729 0.67077 0.67285 0.67640 0.67758 0.67913 0.68303 0.68428 0.68821 0.69252 0.69843 0.70013 0.70506 0.71067 0.71204 0.71450 0.71590 0.71791 0.72610 0.72864 0.72963 0.73422 0.73923 0.74378 0.74873 0.75307 0.75501 0.75868 0.76092 0.76454 0.76753 0.77178 0.77715 0.78129 0.78278 0.78604 0.78968 0.79136 0.79962 0.80444 0.80873 0.81424 0.81844 0.82361 0.82857 0.83294 0.83776 0.84141 0.84477 0.84797 0.85324 0.85939 0.86497 0.86852 0.87051 0.88441 0.88863 0.89165 0.89708 0.90058 0.90699 0.91024 0.91249 0.92465 0.92516 0.93008 0.93406 0.93989 0.94410 0.94578 0.94888 0.95831 0.96539 0.96858 0.97381 0.98439 0.98598 0.99463 1.00468 1.00609 1.01028 1.01375 1.01644 1.02253 1.02927 1.03539 1.03938 1.04014 1.04497 1.05638 1.05963 1.06276 1.06797 1.07040 1.07530 1.08035 1.08883 1.08963 1.09794 1.10059 1.10212 1.10783 1.11127 1.11714 1.12447 1.12548 1.13367 1.13518 1.13787 1.14053 1.14272 1.15046 1.16461 1.16822 1.16932 1.17477 1.17713 1.18170 1.18692 1.18955 1.19408 1.19992 1.20114 1.20496 1.20757 1.21376 1.21739 1.22157 1.22742 1.22790 1.23439 1.23511 1.24050 1.24391 1.24724 1.25130 1.25583 1.25960 1.26367 1.26963 1.27202 1.27796 1.28146 1.28343 1.28626 1.29220 1.29673 1.30403 1.30757 1.31132 1.31820 1.32109 1.32690 1.32869 1.33264 1.33416 1.33695 1.34016 1.34453 1.34762 1.35666 1.35926 1.36259 1.36550 1.36872 1.37769 1.37832 1.38190 1.38834 1.39046 1.39582 1.39697 1.40682 1.40812 1.41353 1.41621 1.42396 1.42725 1.42778 1.43214 1.43691 1.43776 1.44348 1.44611 1.45217 1.45591 1.45681 1.46308 1.47047 1.47361 1.47932 1.48323 1.48699 1.48940 1.49118 1.49649 1.50139 1.50381 1.50860 1.51297 1.51446 1.52214 1.52396 1.52788 1.53333 1.54086 1.54385 1.55073 1.55168 1.55905 1.56335 1.56702 1.57090 1.57610 1.58497 1.59010 1.59213 1.59544 1.60176 1.60645 1.61015 1.61418 1.62053 1.62474 1.63539 1.63988 1.64966 1.65374 1.66401 1.67342 1.67843 1.68540 1.68956 1.69467 1.70222 1.70424 1.71093 1.71593 1.72321 1.72675 1.73577 1.73731 1.74544 1.75614 1.76110 1.76343 1.76957 1.77174 1.77847 1.78212 1.79543 1.79823 1.80145 1.80670 1.81557 1.82473 1.83391 1.83533 1.84297 1.85517 1.86118 1.86249 1.86888 1.88302 1.88977 1.89437 1.90850 1.91508 1.91964 1.93841 1.94206 1.94643 1.95073 1.95670 1.95961 1.96461 1.97496 1.98240 1.99423 1.99875 2.01193 2.01531 2.02093 2.02652 2.02854 2.03178 2.04002 2.04897 2.05244 2.06199 2.07143 2.07841 2.09004 2.09274 2.10034 2.10420 2.10879 2.11316 2.12060 2.12298 2.13350 2.13846 2.15105 2.15594 2.16560 2.18192 2.18472 2.18656 2.18685 2.19631 2.20648 2.21690 2.22937 2.24030 2.24433 2.25467 2.25943 2.26994 2.27876 2.28285 2.29414 2.29797 2.30993 2.31324 2.32508 2.33083 2.34142 2.34907 2.36368 2.36414 2.36714 2.37802 2.39758 2.41570 2.43026 2.43882 2.44635 2.45748 2.46829 2.47022 2.49654 2.50114 2.50208 2.51790 2.53147 2.53251 2.53857 2.54099 2.55540 2.56295 2.56854 2.57981 2.58625 2.59699 2.62155 2.63259 2.64315 2.66342 2.67412 2.68382 2.70110 2.71216 2.72659 2.74109 2.74205 2.74527 2.74861 2.76276 2.76862 2.78389 2.79086 2.79970 2.80703 2.81231 2.81827 2.82808 2.83761 2.84066 2.85581 2.86141 2.86300 2.87047 2.87990 2.89420 2.89735 2.90542 2.90912 2.91293 2.92010 2.92650 2.93152 2.93552 2.94068 2.94360 2.94780 2.95673 2.96796 2.97040 2.97200 2.98390 2.98884 3.00004 3.00231 3.01141 3.01458 3.02330 3.02757 3.03015 3.04088 3.04273 3.04747 3.05626 3.06090 3.06840 3.07288 3.08846 3.09877 3.10340 3.11305 3.11970 3.12822 3.13820 3.13968 3.15334 3.15694 3.16281 3.17153 3.17868 3.18083 3.19281 3.19868 3.20223 3.20379 3.21294 3.21402 3.21977 3.23141 3.23789 3.24074 3.25356 3.25949 3.26439 3.27018 3.27674 3.28555 3.28613 3.29465 3.29944 3.30570 3.31936 3.32398 3.32720 3.33176 3.34026 3.34460 3.35149 3.36153 3.36576 3.36772 3.37657 3.38350 3.38914 3.40150 3.40524 3.41472 3.42641 3.43152 3.43589 3.43834 3.44306 3.44679 3.45495 3.45649 3.46762 3.47208 3.48592 3.48987 3.49316 3.49715 3.50583 3.51206 3.51840 3.52490 3.54795 3.55209 3.56110 3.56966 3.57491 3.57979 3.58473 3.58728 3.59198 3.59482 3.60890 3.62120 3.62230 3.62925 3.64047 3.65534 3.66254 3.66590 3.67011 3.68127 3.69664 3.71489 3.71830 3.72992 3.73908 3.74351 3.75134 3.75629 3.76263 3.77426 3.79431 3.80501 3.81531 3.81729 3.82301 3.82542 3.83157 3.84145 3.84624 3.85189 3.86555 3.88251 3.88774 3.90112 3.90749 3.91339 3.93154 3.94209 3.95313 3.96701 3.97233 3.97825 3.98426 3.99789 4.00876 4.02205 4.03220 4.03930 4.04434 4.05457 4.06094 4.07540 4.07934 4.09938 4.10286 4.11039 4.12713 4.13020 4.15087 4.15554 4.16136 4.16595 4.16899 4.18289 4.18925 4.20375 4.20868 4.22449 4.22812 4.24765 4.25308 4.25719 4.26163 4.27378 4.28816 4.29019 4.29785 4.30325 4.31085 4.31802 4.32121 4.33279 4.33444 4.33957 4.34869 4.36498 4.37602 4.37764 4.37996 4.38356 4.39285 4.39816 4.40043 4.41538 4.41837 4.43065 4.43804 4.44233 4.44536 4.45288 4.46219 4.47063 4.47651 4.48298 4.49473 4.50139 4.51009 4.51139 4.51435 4.52191 4.52518 4.53499 4.53683 4.54458 4.55328 4.56207 4.57083 4.59363 4.60511 4.60856 4.61918 4.62843 4.63584 4.64520 4.66295 4.67125 4.69221 4.69612 4.69787 4.71437 4.72148 4.72605 4.73301 4.74099 4.74634 4.75143 4.75961 4.76881 4.77856 4.79115 4.80626 4.81201 4.82122 4.82768 4.82911 4.83919 4.85093 4.86045 4.87104 4.88204 4.89139 4.90111 4.90395 4.91554 4.91915 4.93113 4.93522 4.95456 4.96795 4.97708 4.97986 5.00306 5.00614 5.01552 5.04492 5.05296 5.08521 5.09478 5.10928 5.11238 5.12273 5.13455 5.15145 5.18157 5.19313 5.24141 5.25019 5.26073 5.30422 5.30968 5.33935 5.34726 5.37236 5.42784 5.44042 5.47383 5.50484 5.50715 5.53650 5.59558 5.60171 5.63404 5.66962 5.69340 5.71159 5.72310 5.74258 5.75903 5.77114 5.79261 5.80018 5.81489 5.82182 5.83024 5.84466 5.85723 5.86455 5.87383 5.89856 5.91515 5.94247 5.99584 6.00673 6.02384 6.06132 6.13395 6.15878 6.23103 6.28092 6.31297 6.39775 6.44997 6.50073 6.52175 6.55779 6.60679 6.60789 6.61544 6.62419 6.63746 6.64029 6.67435 6.70936 6.73424 6.73947 6.76992 6.80693 6.86129 6.89517 6.89792 6.91104 6.99656 7.08922 7.11335 7.14536 7.17506 7.19248 7.19354 7.19919 7.23112 7.25952 7.27172 7.29653 7.30095 7.31336 7.31983 7.32196 7.33141 7.33711 7.33937 7.35110 7.36415 7.37156 7.37694 7.40437 7.41165 7.41957 7.43869 7.44325 7.45732 7.47920 7.49340 7.50333 7.51259 7.51341 7.52925 7.54359 7.55047 7.56037 7.56889 7.57706 7.58757 7.60378 7.61207 7.64883 7.65974 7.67147 7.68991 7.69719 7.72218 7.72626 7.73846 7.74749 7.76023 7.81040 7.81605 7.83389 7.83738 7.85156 7.85838 7.87885 7.89041 7.89797 7.90337 7.92092 7.92597 7.94588 7.95651 7.98634 8.00456 8.01888 8.02929 8.03446 8.04420 8.05517 8.08923 8.11017 8.11805 8.15271 8.17161 8.22947 8.28392 8.29327 8.32025 8.34086 8.36630 8.37993 8.39790 8.44735 8.45783 8.47439 8.50370 8.53757 8.56059 8.58010 8.59476 8.63939 8.70333 8.71504 8.78422 8.86480 8.92152 8.98495 9.07333 9.21235 9.45444 10.16424 10.45238 10.47940 10.50534 10.57748 10.69037 10.77255 10.79981 10.85042 10.95283 11.02355 11.23207 11.39993 11.45929 12.19430 14.46966 14.49337 14.69306 14.85995 15.12292 19.31151 19.34078 19.36210 19.38587 19.41098 19.42333 19.45102 19.46936 19.67352 19.77448 24.14979 24.32106 24.36622 24.38969 24.40191 24.41466 24.44579 24.47334 24.52940 24.57570 24.67375 24.77117 24.97544 25.01515 25.15554 25.24510 25.40632 25.42511 25.47725 25.80398 36.13430 36.18069 36.24238 50.45972 67.01706 67.02532 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 49 F F O N N N 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 H H H H H H H -0.453862 -0.439517 -0.832254 -0.664403 -0.470375 -0.695719 -0.062607 -0.368411 -0.538126 -0.393324 -0.127549 0.305842 0.522390 0.106312 0.159347 -0.040749 -0.490734 -0.496727 -0.133260 -0.331450 0.490975 0.367820 -0.000866 0.054609 0.928695 -0.051034 0.109918 0.159709 0.102405 0.151908 0.148059 0.141553 0.151988 0.111595 0.153111 0.154919 0.157422 0.146752 0.145177 0.166620 0.157482 0.149372 0.149806 0.302519 0.216745 0.190687 0.168086 0.159700 0.159443 -0.00000 4.3957 1.6051 -0.1047 4.6807 -114.7400 -145.2243 -156.7642 15.4243 -13.1058 0.8430 24.1695 -6.3148 -17.8547 15.4243 -13.1058 0.8430 204.9045 -5.7914 28.0653 55.7553 82.8831 -46.5509 44.7037 -0.0215 -16.8543 -35.9873 -8662.3723 -3037.9017 -1337.8559 552.7612 -283.8484 121.9555 24.2811 22.4207 -68.8806 -1883.5946 -1729.0413 -697.1467 -138.6415 -34.2959 5.0041 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-07-24T00:00:00.000 0 Single Point isopyrazam_antiCONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.634077 RMSD=4.493e-09 Dipole=-1.7179161,-0.5684174,-0.3419173 Quadrupole=19.225287,-7.371785,-11.853502,4.2980412,12.7331407,4.9580973 PG=C01 [X(C20H23F2N3O1)] 0 -2.8677440129 0.6972532307 2.5213849761 0 -1.8736196738 -1.2575843194 2.3120099389 0 -0.659747618 0.2583928303 -1.7596608957 0 -0.7526589052 1.0286295483 0.3867497188 0 -4.5749734817 -1.0448268387 -1.102763982 0 -4.5529976937 -1.1192010826 0.240268311 0 3.1806861581 -0.4760558281 -1.0472617064 0 1.9230467333 -0.595353921 -0.1301228651 0 3.9715490929 0.3805238127 -0.0085686863 0 2.5361232432 -1.2097471934 1.1696893441 0 3.9455833502 -0.546370146 1.249402268 0 1.6898747625 0.8678173115 0.1713429591 0 2.9574589074 1.471832618 0.2585644551 0 3.8252231282 -1.7796108165 -1.5402415292 0 0.5460812597 1.6097532115 0.4335045029 0 3.0993970915 2.8019907888 0.6241757203 0 5.1253398818 -1.4846209206 -2.3010859332 0 2.8483627891 -2.5613473013 -2.4295828412 0 0.6802710383 2.9616302661 0.7886037909 0 1.9408279354 3.5463531788 0.8876868599 0 -1.2681034748 0.376938106 -0.6920409188 0 -2.6214788966 -0.1995588401 -0.5277148895 0 -3.3784688972 -0.6071178786 0.6040860939 0 -3.4431678562 -0.5121871598 -1.6016684914 0 -3.0618248028 -0.6024577395 2.0567450037 0 -5.7421150887 -1.5152622594 -1.8383639016 0 2.9394973657 0.1318359335 -1.9273807852 0 1.0708983376 -1.136047223 -0.5297460602 0 4.9631597942 0.7268437395 -0.2956452913 0 2.6096616708 -2.2956542365 1.0756435488 0 1.9161070714 -0.9948040062 2.0420787733 0 4.0935843519 0.0245321349 2.1681126031 0 4.7426112174 -1.2913715037 1.1906313506 0 4.0764024695 -2.4130279833 -0.6831100956 0 4.0795970492 3.260086229 0.7057775819 0 4.9321711638 -0.8378572386 -3.1648084717 0 5.8636215071 -0.9847938117 -1.6676794734 0 5.5784987518 -2.4095089757 -2.6722926388 0 3.311844412 -3.4800963644 -2.8034138531 0 1.9412621782 -2.8433133874 -1.8880791285 0 2.5464508612 -1.9620276812 -3.2961276886 0 -0.2119324253 3.5494868581 0.9774169988 0 2.0203814108 4.5928805431 1.1615871992 0 -1.3833742363 1.2841818729 1.1348384854 0 -3.2869409898 -0.3827159476 -2.6605373235 0 -3.8474404719 -1.0570648021 2.6586088903 0 -5.5492485395 -1.4016255983 -2.9037266874 0 -5.9183064012 -2.5661860677 -1.6063359075 0 -6.6148922006 -0.9244915307 -1.5572477512