Gaussian 16 GINC-CIBELES14 ALCAMI Optimization Pyrifluquinazon CONF40 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 118 118 794 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C19H15F7N4O2)] C1[X(C19H15F7N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 449.21772239999973 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4416,1.2915,1.2597;4.4946,-1.0732,.5361;2.679,-1.6654,-.4496;2.6769,-1.2355,1.6639;3.0885,2.457,-1.1995;3.1121,.515,-2.1365;4.7996,1.1803,-.9842;-4.7397,.4623,.4386;-2.4671,3.8729,.7357;-3.0872,-.24,-.9391;-2.7839,1.6817,.3109;-3.7531,-1.3891,-1.3284;-.3644,-3.9931,-.4619;-.8714,.6256,-.6601;-1.8589,.0883,-1.6444;-1.3883,1.4212,.3506;1.3351,.8527,.2698;2.8315,.6125,.2331;.481,.3345,-.7005;-.5568,1.8855,1.359;.7993,1.6079,1.3084;-3.6342,.6029,-.0408;3.1816,-.8695,.4892;3.4727,1.193,-1.0494;-3.2527,2.9874,.4844;-3.7765,-2.4286,-.301;-2.3798,-2.8122,.0837;-4.7176,3.2643,.3154;-1.78,-2.316,1.2332;-1.6146,-3.6429,-.7287;-.4704,-2.6679,1.5212;.1924,-3.5109,.6442;-2.0521,.8158,-2.4408;-1.4911,-.8211,-2.1124;.8339,-.2917,-1.5075;-.9459,2.4524,2.1915;1.4233,1.9953,2.1003;-4.694,-1.1569,-1.6263;-4.2981,-3.2779,-.7459;-4.3379,-2.1409,.593;-4.8508,4.344,.3058;-5.2951,2.8542,1.143;-5.123,2.8558,-.6095;-2.3342,-1.6667,1.901;-2.0451,-4.0504,-1.639;.0243,-2.3019,2.4105;1.2112,-3.821,.8461; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461453/Gau-2342592.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461453/" chk=opt-b3lyp-pople.chk #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 Pyrifluquinazon CONF40 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 19 19 19 19 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 20 21 25 26 26 26 27 27 28 28 28 29 29 30 31 31 32 18 23 23 23 24 24 24 22 25 12 15 22 16 22 25 26 38 30 32 15 16 19 33 34 20 18 19 21 23 24 35 21 36 37 28 27 39 40 29 30 41 42 43 31 44 45 32 46 47 1.3738 1.3294 1.3294 1.33 1.3296 1.331 1.3286 1.2132 1.2101 1.384 1.454 1.3478 1.4203 1.418 1.3981 1.4617 1.0139 1.3255 1.3289 1.4943 1.3862 1.384 1.0959 1.0868 1.387 1.5161 1.3926 1.3914 1.5442 1.5469 1.0808 1.3851 1.0798 1.0801 1.5004 1.4987 1.0915 1.0942 1.3883 1.3913 1.0879 1.0893 1.0894 1.3863 1.0838 1.0864 1.3853 1.0814 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 16 16 22 10 10 26 30 15 15 16 10 10 10 14 14 33 11 11 14 18 18 19 1 1 1 17 17 23 14 14 17 16 16 21 17 17 20 8 8 10 2 2 2 3 3 4 5 5 5 6 6 7 9 9 11 12 12 12 27 27 39 26 26 29 25 25 25 41 41 42 27 27 31 13 13 27 29 29 32 13 13 31 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 15 22 22 22 25 25 26 38 38 32 16 19 19 14 33 34 33 34 34 14 20 20 19 21 21 17 23 24 23 24 24 17 35 35 21 36 36 20 37 37 10 11 11 3 4 18 4 18 18 6 7 18 7 18 18 11 28 28 27 39 40 39 40 40 29 30 30 41 42 43 42 43 43 31 44 44 27 45 45 32 46 46 31 47 47 117.2245 120.7638 121.6628 117.1694 119.8241 122.7009 113.6025 109.8164 110.7639 117.8301 116.1203 123.4308 120.4216 108.6602 110.7022 107.808 110.8852 111.153 107.5934 116.8242 123.2322 119.911 121.9736 118.9586 119.067 109.9962 104.4599 104.4798 111.828 111.6999 113.8106 120.0467 117.5643 122.3867 119.5581 121.3511 119.0878 120.8649 121.2937 117.8413 124.1092 122.4492 113.4391 107.8536 107.5485 112.1313 108.3913 111.8242 108.9385 108.2933 107.6519 109.3044 107.8061 111.9409 111.6938 119.4366 121.4792 119.0609 110.3407 105.9343 113.3 110.5339 109.6137 107.0065 121.5835 121.0326 117.3396 107.6777 111.2549 112.9416 108.3907 108.6077 107.8534 119.3032 120.2194 120.4757 123.9873 116.3195 119.6912 118.3537 121.1347 120.5103 123.1824 116.4271 120.3866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 22 22 12 12 12 22 22 22 12 12 15 15 22 22 25 25 16 16 25 25 16 16 22 22 10 10 10 38 38 38 32 32 30 30 16 16 16 19 19 19 15 15 19 19 15 15 16 16 11 11 14 14 19 19 19 21 21 21 18 18 21 21 18 18 19 19 1 1 1 17 17 17 24 24 24 1 1 1 17 17 17 23 23 23 16 16 36 36 9 9 9 11 11 11 12 12 39 39 40 40 26 26 30 30 26 26 29 29 27 27 44 44 29 29 46 46 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31 12 12 12 12 15 15 15 15 15 15 22 22 22 22 16 16 16 16 22 22 22 22 25 25 25 25 26 26 26 26 26 26 30 30 32 32 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 28 28 28 28 28 28 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 26 38 26 38 14 33 34 14 33 34 8 11 8 11 14 20 14 20 8 10 8 10 9 28 9 28 27 39 40 27 39 40 27 45 31 47 10 33 34 10 33 34 11 20 11 20 17 35 17 35 21 36 21 36 1 23 24 1 23 24 14 35 14 35 20 37 20 37 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 17 37 17 37 41 42 43 41 42 43 29 30 29 30 29 30 31 44 31 44 13 45 13 45 32 46 32 46 13 47 13 47 114.036 -121.3055 -72.6348 52.0236 -141.0815 96.9216 -20.5157 45.6534 -76.3436 166.2191 -3.3401 176.0948 169.6893 -10.8758 40.9161 -137.0021 -132.9068 49.175 145.417 -34.0285 -40.9521 139.6023 -3.7877 174.4822 -177.2556 1.0143 -58.6324 -178.2942 64.6966 177.2206 57.5589 -59.4504 -0.5575 179.9618 0.0295 179.3119 -36.9355 84.9499 -155.4113 141.1672 -96.9474 22.6914 -2.4299 175.5612 179.4063 -2.6026 -178.6969 1.85 -0.6725 179.8744 -178.7391 1.8964 3.4042 -175.9603 176.7529 -67.6527 61.2102 -3.5847 112.0097 -119.1274 -177.255 2.1709 3.083 -177.4911 178.054 -2.0307 -2.2736 177.6416 -57.3953 -178.6865 61.5301 -176.3231 62.3857 -57.3977 55.9351 -65.3561 174.8605 -68.1654 171.8575 50.856 50.7082 -69.2689 169.7297 178.5161 58.539 -62.4625 -0.9634 179.1185 178.4155 -1.5026 8.5836 -110.0542 128.4889 -169.6496 71.7126 -49.7443 100.0107 -77.5025 -143.1484 39.3384 -25.4358 157.051 -177.9142 2.5604 -0.313 -179.8384 178.3157 -2.2201 0.7005 -179.8353 -0.1563 -179.7412 179.3678 -0.217 0.3183 -178.9368 179.9059 0.6508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 826 A 794 A 1272 826 3656.1935941838 47 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= 794 RedAO= T EigKep= 1.72D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 9.84D-07 NBFU= 790 Berny optimization. local minimum Step number 21 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00420 0.00477 0.00531 0.00627 0.00819 0.01146 0.01306 0.01477 0.01578 0.01670 0.01688 0.01753 0.01882 0.01958 0.02034 0.02173 0.02212 0.02241 0.02260 0.02287 0.02290 0.02308 0.02338 0.02386 0.02454 0.02565 0.02730 0.02956 0.03095 0.03996 0.04630 0.05371 0.05858 0.06571 0.07052 0.07250 0.07366 0.07646 0.08048 0.08230 0.08384 0.08737 0.09190 0.09346 0.09564 0.09793 0.10591 0.12242 0.13228 0.15813 0.15936 0.15985 0.15998 0.16004 0.16008 0.16017 0.16057 0.16133 0.16234 0.19533 0.21074 0.21396 0.22010 0.22436 0.22848 0.23055 0.23209 0.23407 0.23789 0.24207 0.24386 0.24783 0.24852 0.24912 0.24996 0.25116 0.25151 0.25734 0.26150 0.26514 0.27051 0.27773 0.28900 0.30137 0.31688 0.32119 0.32339 0.33152 0.33835 0.34232 0.34431 0.34691 0.34880 0.34945 0.35070 0.35147 0.35197 0.35289 0.35532 0.35665 0.35823 0.35977 0.36023 0.36474 0.37938 0.39222 0.40801 0.42188 0.43401 0.43501 0.44942 0.45406 0.45672 0.46897 0.47051 0.47376 0.47505 0.47852 0.48095 0.49330 0.50921 0.53394 0.56485 0.57265 0.58583 0.59291 0.59382 0.59668 0.59709 0.59807 0.60932 0.72147 0.98050 0.99563 -1.16972290e-06 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 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2.31143 2.30760 2.66263 2.77689 2.55761 2.71132 2.71212 2.65719 2.80396 1.92341 2.52716 2.53552 2.83866 2.63556 2.62530 2.07271 2.05394 2.63170 2.87165 2.64117 2.63879 2.94418 2.94751 2.04375 2.62801 2.04076 2.04318 2.84446 2.84683 2.06521 2.06860 2.63444 2.64157 2.05828 2.06252 2.06138 2.63104 2.05032 2.05405 2.62814 2.04646 2.05017 2.04822 2.09984 2.13387 2.04117 2.10637 2.13160 1.96154 1.88212 1.90852 2.04990 2.03616 2.15116 2.09561 1.90010 1.91651 1.87355 1.93427 1.94517 1.89324 2.03894 2.14139 2.10213 2.11440 2.07683 2.09195 1.93125 1.82462 1.82573 1.96223 1.95067 1.96019 2.08970 2.07319 2.12029 2.08362 2.10528 2.09425 2.10181 2.10284 2.07853 2.16617 2.13551 1.98145 1.88545 1.87615 1.95168 1.89131 1.94748 1.90943 1.88910 1.87849 1.91083 1.88388 1.94728 1.95191 2.09195 2.12033 2.07050 1.93290 1.84260 1.94950 1.93309 1.91715 1.88708 2.12238 2.10890 2.05093 1.87264 1.92052 1.96035 1.91115 1.92059 1.87858 2.08132 2.09715 2.10471 2.16458 2.03060 2.08800 2.06905 2.11527 2.09883 2.15056 2.02999 2.10263 1.91580 -2.26257 -1.27835 0.82647 -2.44811 1.71459 -0.34025 0.74714 -1.37335 2.85500 -0.06619 3.06494 3.02020 -0.13186 0.69732 -2.40340 -2.34968 0.83278 2.51256 -0.61877 -0.72509 2.42676 -0.08425 3.02697 -3.12626 -0.01504 -1.05977 3.13016 1.08315 3.13389 1.04063 -1.00638 -0.00306 3.13867 -0.00084 -3.14062 -0.64057 1.46905 -2.70383 2.47643 -1.69713 0.41317 -0.01870 3.08300 -3.13652 -0.03482 -3.12963 0.01680 -0.01344 3.13300 -3.13183 0.00077 0.05206 -3.09852 3.11874 -1.13149 1.09159 -0.02004 2.01291 -2.04719 -3.09490 0.04172 0.04386 -3.10271 3.11232 -0.03208 -0.02650 3.11229 -0.95056 -3.06461 1.12587 -3.04641 1.12273 -0.96997 1.01876 -1.09528 3.09520 -1.14361 3.04885 0.93680 0.94675 -1.14398 3.02716 -3.11226 1.08020 -1.03185 -0.02133 3.12302 3.12919 -0.00964 0.21303 -1.86495 2.32580 -2.89767 1.30753 -0.78491 1.81388 -1.27924 -2.43108 0.75899 -0.34772 2.84235 -3.10183 0.03858 -0.00717 3.13324 3.10214 -0.03959 0.00710 -3.13464 0.00372 3.13714 -3.13668 -0.00326 0.00044 3.14014 -3.13306 0.00664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.000808 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.249331e-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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 20 21 25 26 26 26 27 27 28 28 28 29 29 30 31 31 32 18 23 23 23 24 24 24 22 25 12 15 22 16 22 25 26 38 30 32 15 16 19 33 34 20 18 19 21 23 24 35 21 36 37 28 27 39 40 29 30 41 42 43 31 44 45 32 46 47 1.3866 1.3428 1.3416 1.3428 1.3421 1.3434 1.3422 1.2232 1.2211 1.409 1.4695 1.3534 1.4348 1.4352 1.4061 1.4838 1.0178 1.3373 1.3417 1.5022 1.3947 1.3892 1.0968 1.0869 1.3926 1.5196 1.3976 1.3964 1.558 1.5598 1.0815 1.3907 1.0799 1.0812 1.5052 1.5065 1.0929 1.0947 1.3941 1.3979 1.0892 1.0914 1.0908 1.3923 1.085 1.087 1.3908 1.0829 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 15 16 16 22 10 10 26 30 15 15 16 10 10 10 14 14 33 11 11 14 18 18 19 1 1 1 17 17 23 14 14 17 16 16 21 17 17 20 8 8 10 2 2 2 3 3 4 5 5 5 6 6 7 9 9 11 12 12 12 27 27 39 26 26 29 25 25 25 41 41 42 27 27 31 13 13 27 29 29 32 13 13 31 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 15 22 22 22 25 25 26 38 38 32 16 19 19 14 33 34 33 34 34 14 20 20 19 21 21 17 23 24 23 24 24 17 35 35 21 36 36 20 37 37 10 11 11 3 4 18 4 18 18 6 7 18 7 18 18 11 28 28 27 39 40 39 40 40 29 30 30 41 42 43 42 43 43 31 44 44 27 45 45 32 46 46 31 47 47 117.354 120.3123 122.2624 116.9499 120.6864 122.1318 112.3885 107.837 109.3495 117.4508 116.6631 123.2519 120.07 108.8688 109.8074 107.3466 110.8254 111.4498 108.4738 116.8225 122.6928 120.4431 121.1474 118.9927 119.8597 110.6524 104.5437 104.6067 112.4258 111.766 112.3108 119.7307 118.7848 121.4838 119.3826 120.6239 119.9915 120.425 120.4842 119.0907 124.1126 122.3554 113.5292 108.0284 107.4952 111.8232 108.3653 111.5824 109.4015 108.2376 107.6297 109.4827 107.9384 111.5702 111.8361 119.8599 121.4854 118.631 110.7474 105.5726 111.6985 110.7581 109.8444 108.1214 121.6037 120.8312 117.5097 107.2946 110.0376 112.3204 109.5005 110.0414 107.6346 119.2511 120.1576 120.5913 124.0213 116.3453 119.6334 118.5479 121.1959 120.2546 123.2179 116.3104 120.4716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 22 22 12 12 12 22 22 22 12 12 15 15 22 22 25 25 16 16 25 25 16 16 22 22 10 10 10 38 38 38 32 32 30 30 16 16 16 19 19 19 15 15 19 19 15 15 16 16 11 11 14 14 19 19 19 21 21 21 18 18 21 21 18 18 19 19 1 1 1 17 17 17 24 24 24 1 1 1 17 17 17 23 23 23 16 16 36 36 9 9 9 11 11 11 12 12 39 39 40 40 26 26 30 30 26 26 29 29 27 27 44 44 29 29 46 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 12 12 12 12 15 15 15 15 15 15 22 22 22 22 16 16 16 16 22 22 22 22 25 25 25 25 26 26 26 26 26 26 30 30 32 32 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 28 28 28 28 28 28 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 26 38 26 38 14 33 34 14 33 34 8 11 8 11 14 20 14 20 8 10 8 10 9 28 9 28 27 39 40 27 39 40 27 45 31 47 10 33 34 10 33 34 11 20 11 20 17 35 17 35 21 36 21 36 1 23 24 1 23 24 14 35 14 35 20 37 20 37 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 17 37 17 37 41 42 43 41 42 43 29 30 29 30 29 30 31 44 31 44 13 45 13 45 32 46 32 46 13 47 13 109.7677 -129.636 -73.2353 47.361 -140.2624 98.2422 -19.4905 42.8035 -78.692 163.5753 -3.7955 175.6042 173.0501 -7.5501 39.9543 -137.7047 -134.6287 47.7124 143.9556 -35.4561 -41.5458 139.0425 -4.8259 173.4321 -179.1228 -0.8648 -60.7196 179.3455 62.0613 179.5598 59.6249 -57.6593 -0.1757 179.8331 -0.0492 -179.9461 -36.7003 84.1725 -154.9172 141.8916 -97.2357 23.6747 -1.0715 176.6433 -179.7108 -1.996 -179.3162 0.9629 -0.7703 179.5088 -179.4396 0.0418 2.9837 -177.5348 178.6896 -64.8311 62.5418 -1.1519 115.3274 -117.2997 -177.3256 2.3875 2.5146 -177.7724 178.3237 -1.8358 -1.5199 178.3206 -54.4584 -175.5842 64.5121 -174.5413 64.3329 -55.5708 58.3761 -62.7497 177.3466 -65.5248 174.6851 53.6746 54.2448 -65.5453 173.4442 -178.3204 61.8895 -59.121 -1.2218 178.9355 179.2934 -0.5493 12.2115 -106.8473 133.2642 -166.017 74.9242 -44.9643 103.9319 -73.2945 -139.2868 43.4868 -19.919 162.8545 -177.7269 2.2058 -0.4121 179.5207 177.7449 -2.2642 0.4082 -179.6009 0.2138 179.7471 -179.7187 -0.1854 0.0259 179.9187 -179.5119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0635281655 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.21772239999973 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0.000000 2.687701 0.000000 3.499489 2.149040 0.000000 2.670941 2.145325 2.156774 0.000000 2.744226 4.177463 4.210090 4.690792 0.000000 3.499387 3.402339 2.790603 4.206764 2.156428 0.000000 2.625192 2.735369 3.589003 4.165912 2.145762 2.149014 0.000000 8.264143 9.361565 7.768783 7.706482 8.242795 8.263452 9.671557 0.000000 6.469305 8.542157 7.652523 7.308788 6.051048 7.117094 7.938155 4.109118 0.000000 7.057365 7.768768 5.959971 6.402484 6.744043 6.358874 8.013866 2.263213 4.483950 0.000000 6.309503 7.785618 6.451757 6.337283 6.112901 6.489470 7.709633 2.308348 2.254360 2.312467 0.000000 8.102391 8.461701 6.497793 7.093860 7.849711 7.170041 8.937004 2.742980 5.796876 1.384002 3.613436 0.000000 6.736157 5.755937 3.831466 4.623031 7.353239 5.933973 7.328232 6.309149 8.229793 4.661228 6.217277 4.360619 0.000000 4.767717 5.754135 4.230704 4.631970 4.396143 4.249726 5.707304 4.024630 3.878065 2.395239 2.390735 3.579159 4.650666 0.000000 6.162570 6.816885 5.009604 5.768101 5.503282 5.013473 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5.988251 2.762380 4.253709 2.395293 1.391428 2.505451 2.399627 1.385087 0.000000 7.227245 8.319768 6.720796 6.790852 7.069336 7.064821 8.506049 1.213183 3.557845 1.347771 1.417971 2.374904 5.656128 2.831433 2.447004 2.422208 4.985230 6.471539 4.176348 3.615924 4.741954 0.000000 2.308961 1.329447 1.329384 1.329954 3.731800 2.969148 2.998428 8.032690 7.379711 6.460258 6.490625 7.187801 4.820261 4.470275 5.556677 5.113762 2.534583 1.544234 3.187234 4.724658 3.533368 6.993173 0.000000 2.311443 2.948502 3.026656 3.727410 1.329570 1.330983 1.328618 8.378046 6.756469 6.715533 6.421358 7.678392 6.477934 4.398248 5.477254 5.063694 2.534874 1.546892 3.131937 4.745149 3.588664 7.202311 2.589651 0.000000 6.949218 8.747061 7.596506 7.374585 6.582417 7.313871 8.382294 2.930751 1.210117 3.531314 1.398127 4.763527 7.613494 3.543799 3.857393 2.438682 5.064654 6.536161 4.730990 3.040904 4.358937 2.471338 7.501796 7.127649 0.000000 8.268995 8.423085 6.502180 6.850599 8.473795 7.712711 9.329564 3.135651 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.496,-1.473,-1.2958;4.6375,.8745,-.6776;2.8788,1.5622,.3958;2.7631,1.1245,-1.7333;3.1968,-2.5699,1.2056;3.1558,-.59,2.1071;4.8928,-1.2414,.9777;-4.6709,-.2962,-.4265;-2.5835,-3.8616,-.5813;-2.9903,.38,.953;-2.7638,-1.6216,-.2238;-3.6165,1.5995,1.2785;-.0445,3.9932,.5023;-.7866,-.5728,.6709;-1.7366,.0579,1.6487;-1.3445,-1.4204,-.2859;1.3953,-.9421,-.2843;2.9017,-.7421,-.2784;.5804,-.3256,.6694;-.5463,-1.9919,-1.2736;.8249,-1.7604,-1.2615;-3.5709,-.4738,.0779;3.3064,.734,-.5691;3.5524,-1.2879,1.0298;-3.3114,-2.9115,-.3388;-3.5374,2.5878,.1746;-2.1024,2.9104,-.1511;-4.7896,-3.0899,-.1182;-1.4745,2.3881,-1.2808;-1.334,3.7032,.7063;-.1325,2.6801,-1.5094;.5381,3.4839,-.5937;-1.9402,-.6195,2.4869;-1.3385,.9879,2.0463;.9899,.3414,1.4158;-.9815,-2.6168,-2.0394;1.4425,-2.2206,-2.0203;-4.5934,1.4027,1.4857;-4.0613,3.4756,.5375;-4.0517,2.2327,-.7241;-4.9731,-4.1571,-.0008;-5.3442,-2.7177,-.9814;-5.1454,-2.5505,.7607;-2.0284,1.7607,-1.9713;-1.7871,4.1227,1.6008;.3875,2.2879,-2.3746;1.5845,3.73,-.7405; 0.2079588 0.1103298 0.0834622 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= 820 820 820 820 820 MxSgAt= 47 MxSgA2= 47. 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= 794 RedAO= T EigKep= 1.76D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 1.00D-06 NBFU= 790 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= 819 819 819 819 819 MxSgAt= 47 MxSgA2= 47. 1 -1.72753265e+00 4.98978938e-01 4.23988262e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9 9 9 9 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005759349 0.005371654 0.008069846 0.013842496 -0.000709801 0.000231954 -0.005496604 -0.006568990 -0.009327945 -0.005237755 -0.003888128 0.011551680 -0.003439846 0.012409624 -0.001535669 -0.004958941 -0.007253449 -0.009539310 0.013417735 -0.000553327 0.001612060 -0.014919593 -0.002580384 0.006375054 0.010273005 0.014094121 0.003911473 0.002155644 0.004031645 -0.001187178 -0.000317344 0.002793730 0.002769595 -0.006005085 -0.006178308 -0.009872596 0.006555615 -0.007400179 -0.007918003 0.000716122 -0.000736250 -0.001957458 0.007424888 -0.000763568 -0.006671518 0.005432463 0.000118418 0.001008413 -0.001094703 -0.000541801 -0.000460546 -0.007445604 0.000426210 -0.000703636 0.001836161 -0.003203699 -0.004809683 -0.001340259 0.001581431 0.005012815 0.002024331 0.002799924 0.004406151 0.002554560 0.000472548 -0.002919084 -0.001281545 0.003325553 -0.002992843 -0.001922577 -0.003447936 0.003003583 -0.010596890 -0.005331649 -0.001614214 -0.003206025 -0.007463582 0.004693950 -0.001229803 -0.000626905 0.001039985 -0.004939112 0.003149490 -0.000389151 -0.002156075 0.003040475 0.003870916 -0.007623124 -0.000730445 -0.005903472 0.001532817 0.001529180 0.003980504 0.007780052 0.000638667 0.006758223 -0.001211696 0.001355582 -0.000377695 -0.000477254 -0.000871982 0.000451581 0.002729841 -0.000519604 0.000181362 -0.001470285 0.001092145 -0.000826853 0.002108107 -0.000484253 -0.000226723 -0.002755905 0.001490474 0.000146535 -0.000243555 -0.001025435 -0.000946009 -0.000427769 0.002716870 0.000506477 0.001554021 0.001517585 0.000051722 0.000469894 -0.002093987 0.000682382 0.000556590 -0.002618427 -0.000755011 -0.000564038 0.000792404 0.000309228 -0.000712173 0.000053515 -0.000656952 0.000974681 0.000555779 0.000860284 0.001375190 0.000235064 0.000105773 0.014919593 0.004665833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1802.00694702885 -1802.00694874750 -0.000001718654 -1802.00694873836 0.000000009145 -1802.00694877240 -0.000000034044 -1802.00694877305 -0.000000000653 -1802.00694877353 -0.000000000472 -1802.00694877349 0.000000000033 -1802.00694877310 0.000000000391 -1802.00694877 8 1.795687374058e+03 -1.151407238099e+04 4.276275519232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414197734 LenY= 1413514632 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) PT189633.400S 2024-08-23T01:32:20.000 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 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.031813 -0.036281 0.001803 -0.017339 -0.036732 -0.030748 -0.056439 -0.369021 -0.362250 0.310283 0.146266 -0.345287 -0.094744 0.522879 -0.936714 -0.263683 -0.170305 -0.369620 -0.512991 -0.042611 -0.058656 0.007252 0.459182 0.549998 0.384302 -0.411618 0.310975 -0.595145 0.036790 -0.389593 0.130680 -0.605683 0.227912 0.212892 0.169842 0.172244 0.171342 0.315522 0.188888 0.186940 0.181146 0.205434 0.184058 0.162988 0.156185 0.162263 0.179206 -0.00000 -24.74382 -24.74348 -24.74081 -24.74068 -24.74060 -24.74039 -24.72232 -19.11893 -19.11690 -14.38833 -14.38209 -14.35379 -14.31845 -10.46345 -10.46340 -10.34009 -10.32749 -10.30559 -10.23973 -10.22456 -10.21848 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3.05588 3.07021 3.08173 3.09065 3.11642 3.16185 3.18510 3.20348 3.23176 3.24547 3.25703 3.26418 3.28209 3.30841 3.34533 3.35495 3.39563 3.40348 3.42554 3.42866 3.45126 3.49821 3.50719 3.51061 3.51988 3.53674 3.56166 3.58712 3.59974 3.63897 3.65052 3.66104 3.68942 3.69399 3.70275 3.71218 3.72126 3.73012 3.73774 3.74062 3.74716 3.75275 3.75556 3.76040 3.77027 3.77570 3.78709 3.79339 3.79821 3.80303 3.80874 3.82496 3.83184 3.84636 3.85479 3.86512 3.86783 3.89839 3.90253 3.90446 3.92164 3.94879 3.97326 3.98281 4.00364 4.03332 4.03432 4.03912 4.06214 4.07042 4.08778 4.09807 4.10663 4.10811 4.16463 4.17868 4.18821 4.20200 4.20454 4.20848 4.22561 4.25998 4.35575 4.37268 4.45064 4.50370 4.56614 4.67425 4.74963 4.78221 4.85753 4.86724 4.92496 4.93880 4.95031 4.95707 4.97712 5.06979 5.08449 5.14273 5.21416 5.22657 5.23441 5.34692 5.77600 5.81921 6.30922 6.31817 6.34657 6.35339 6.36882 6.38459 6.39463 6.40024 6.41000 6.42989 6.43676 6.44919 6.45604 6.46383 6.49308 6.50417 6.62661 6.75380 6.77281 6.77811 6.82888 23.46140 23.53428 23.60834 23.70651 23.71501 23.83606 23.87282 23.89370 23.90057 23.95097 23.97395 23.98639 23.99056 24.03872 24.06575 24.08380 24.10519 24.14442 24.17816 35.50665 35.54121 35.59683 35.66011 50.00787 50.03919 66.73468 66.75251 66.77409 66.78294 66.80513 66.81377 66.83379 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 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.036393 -0.034141 0.006387 -0.015898 -0.041018 -0.036109 -0.053319 -0.376166 -0.371543 0.301987 0.155647 -0.338820 -0.097617 0.584550 -0.980755 -0.239365 -0.201712 -0.373886 -0.445903 -0.018116 -0.084036 0.005442 0.387015 0.540174 0.369991 -0.409935 0.380097 -0.574238 -0.034494 -0.415894 0.138076 -0.600425 0.232933 0.218491 0.171797 0.175324 0.175322 0.310998 0.193112 0.188201 0.183058 0.207052 0.182525 0.163168 0.160804 0.165150 0.182483 -0.00000 -1.65360596e+00 6.22279040e-01 2.96359024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2030 1.5817 0.7533 4.5535 -186.0853 -208.7513 -174.7861 -7.2268 -10.9186 -4.8312 3.7889 -18.8771 15.0881 -7.2268 -10.9186 -4.8312 37.5998 -5.8881 2.4041 18.5476 16.0946 47.8771 25.2902 -18.2386 -6.7227 1.6296 -9363.3583 -5779.6094 -1203.5643 55.8542 -174.0086 -245.5980 -113.5340 18.0185 -17.6070 -2178.3243 -1710.5366 -1037.3500 -7.2775 -87.4568 -1.7502 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4455,1.2717,1.3249;4.4788,-1.1041,.6292;2.6859,-1.6808,-.4529;2.6006,-1.303,1.6891;3.1823,2.4559,-1.1406;3.0491,.5079,-2.1008;4.819,1.0475,-.9636;-4.7698,.4829,.4736;-2.5259,3.9465,.7216;-3.1279,-.2247,-.9364;-2.807,1.7284,.2984;-3.8092,-1.405,-1.2943;-.3427,-3.9762,-.6133;-.8828,.6211,-.6402;-1.8648,.0627,-1.6303;-1.3977,1.4631,.3452;1.3182,.8647,.3115;2.8142,.5988,.2898;.472,.3138,-.6549;-.5699,1.9688,1.3444;.7897,1.6775,1.3164;-3.6656,.627,-.0324;3.1547,-.9018,.5336;3.4818,1.1547,-1.0056;-3.2964,3.0373,.4555;-3.7682,-2.4287,-.221;-2.3473,-2.824,.0856;-4.7664,3.2872,.2499;-1.691,-2.3643,1.2264;-1.6191,-3.6236,-.8001;-.3621,-2.7219,1.4374;.2676,-3.5264,.4937;-2.0425,.7735,-2.4465;-1.5103,-.8715,-2.0581;.8476,-.3476,-1.4237;-.973,2.5888,2.1313;1.4309,2.0869,2.0847;-4.7775,-1.1592,-1.4892;-4.3327,-3.2812,-.607;-4.2616,-2.0786,.6913;-4.903,4.3645,.1657;-5.3324,2.9139,1.1052;-5.1501,2.7908,-.6424;-2.213,-1.7342,1.9389;-2.095,-3.9955,-1.7039;.1792,-2.3793,2.3106;1.3028,-3.8228,.6262; Optimization Pyrifluquinazon CONF40 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 19 19 19 19 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 20 21 25 26 26 26 27 27 28 28 28 29 29 30 31 31 32 18 23 23 23 24 24 24 22 25 12 15 22 16 22 25 26 38 30 32 15 16 19 33 34 20 18 19 21 23 24 35 21 36 37 28 27 39 40 29 30 41 42 43 31 44 45 32 46 47 1.3866 1.3428 1.3416 1.3428 1.3421 1.3434 1.3422 1.2232 1.2211 1.409 1.4695 1.3534 1.4348 1.4352 1.4061 1.4838 1.0178 1.3373 1.3417 1.5022 1.3947 1.3892 1.0968 1.0869 1.3926 1.5196 1.3976 1.3964 1.558 1.5598 1.0815 1.3907 1.0799 1.0812 1.5052 1.5065 1.0929 1.0947 1.3941 1.3979 1.0892 1.0914 1.0908 1.3923 1.085 1.087 1.3908 1.0829 1.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 15 16 16 22 10 10 26 30 15 15 16 10 10 10 14 14 33 11 11 14 18 18 19 1 1 1 17 17 23 14 14 17 16 16 21 17 17 20 8 8 10 2 2 2 3 3 4 5 5 5 6 6 7 9 9 11 12 12 12 27 27 39 26 26 29 25 25 25 41 41 42 27 27 31 13 13 27 29 29 32 13 13 31 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 15 22 22 22 25 25 26 38 38 32 16 19 19 14 33 34 33 34 34 14 20 20 19 21 21 17 23 24 23 24 24 17 35 35 21 36 36 20 37 37 10 11 11 3 4 18 4 18 18 6 7 18 7 18 18 11 28 28 27 39 40 39 40 40 29 30 30 41 42 43 42 43 43 31 44 44 27 45 45 32 46 46 31 47 47 117.354 120.3123 122.2624 116.9499 120.6864 122.1318 112.3885 107.837 109.3495 117.4508 116.6631 123.2519 120.07 108.8688 109.8074 107.3466 110.8254 111.4498 108.4738 116.8225 122.6928 120.4431 121.1474 118.9927 119.8597 110.6524 104.5437 104.6067 112.4258 111.766 112.3108 119.7307 118.7848 121.4838 119.3826 120.6239 119.9915 120.425 120.4842 119.0907 124.1126 122.3554 113.5292 108.0284 107.4952 111.8232 108.3653 111.5824 109.4015 108.2376 107.6297 109.4827 107.9384 111.5702 111.8361 119.8599 121.4854 118.631 110.7474 105.5726 111.6985 110.7581 109.8444 108.1214 121.6037 120.8312 117.5097 107.2946 110.0376 112.3204 109.5005 110.0414 107.6346 119.2511 120.1576 120.5913 124.0213 116.3453 119.6334 118.5479 121.1959 120.2546 123.2179 116.3104 120.4716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 22 22 12 12 12 22 22 22 12 12 15 15 22 22 25 25 16 16 25 25 16 16 22 22 10 10 10 38 38 38 32 32 30 30 16 16 16 19 19 19 15 15 19 19 15 15 16 16 11 11 14 14 19 19 19 21 21 21 18 18 21 21 18 18 19 19 1 1 1 17 17 17 24 24 24 1 1 1 17 17 17 23 23 23 16 16 36 36 9 9 9 11 11 11 12 12 39 39 40 40 26 26 30 30 26 26 29 29 27 27 44 44 29 29 46 46 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31 12 12 12 12 15 15 15 15 15 15 22 22 22 22 16 16 16 16 22 22 22 22 25 25 25 25 26 26 26 26 26 26 30 30 32 32 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 28 28 28 28 28 28 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 26 38 26 38 14 33 34 14 33 34 8 11 8 11 14 20 14 20 8 10 8 10 9 28 9 28 27 39 40 27 39 40 27 45 31 47 10 33 34 10 33 34 11 20 11 20 17 35 17 35 21 36 21 36 1 23 24 1 23 24 14 35 14 35 20 37 20 37 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 17 37 17 37 41 42 43 41 42 43 29 30 29 30 29 30 31 44 31 44 13 45 13 45 32 46 32 46 13 47 13 47 109.7677 -129.636 -73.2353 47.361 -140.2624 98.2422 -19.4905 42.8035 -78.692 163.5753 -3.7955 175.6042 173.0501 -7.5501 39.9543 -137.7047 -134.6287 47.7124 143.9556 -35.4561 -41.5458 139.0425 -4.8259 173.4321 -179.1228 -0.8648 -60.7196 179.3455 62.0613 179.5598 59.6249 -57.6593 -0.1757 179.8331 -0.0492 -179.9461 -36.7003 84.1725 -154.9172 141.8916 -97.2357 23.6747 -1.0715 176.6433 -179.7108 -1.996 -179.3162 0.9629 -0.7703 179.5088 -179.4396 0.0418 2.9837 -177.5348 178.6896 -64.8311 62.5418 -1.1519 115.3274 -117.2997 -177.3256 2.3875 2.5146 -177.7724 178.3237 -1.8358 -1.5199 178.3206 -54.4584 -175.5842 64.5121 -174.5413 64.3329 -55.5708 58.3761 -62.7497 177.3466 -65.5248 174.6851 53.6746 54.2448 -65.5453 173.4442 -178.3204 61.8895 -59.121 -1.2218 178.9355 179.2934 -0.5493 12.2115 -106.8473 133.2642 -166.017 74.9242 -44.9643 103.9319 -73.2945 -139.2868 43.4868 -19.919 162.8545 -177.7269 2.2058 -0.4121 179.5207 177.7449 -2.2642 0.4082 -179.6009 0.2138 179.7471 -179.7187 -0.1854 0.0259 179.9187 -179.5119 0.3809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00189 0.00195 0.00279 0.00456 0.00527 0.00652 0.00689 0.00739 0.00823 0.01079 0.01197 0.01350 0.01494 0.01650 0.01685 0.01777 0.01892 0.01927 0.02112 0.02197 0.02211 0.02239 0.02439 0.02767 0.02820 0.03010 0.03501 0.03722 0.03898 0.04054 0.04391 0.04860 0.05108 0.05185 0.05327 0.05423 0.05529 0.06046 0.07599 0.08334 0.08405 0.08505 0.08716 0.09100 0.10204 0.10338 0.10571 0.10844 0.10966 0.11672 0.11876 0.12202 0.12331 0.12347 0.12949 0.13013 0.13187 0.13353 0.13746 0.14724 0.17796 0.17843 0.17999 0.18029 0.18426 0.18687 0.19667 0.19860 0.20182 0.20359 0.20746 0.20806 0.21272 0.22107 0.22235 0.22663 0.22830 0.22965 0.23164 0.24042 0.24433 0.25795 0.26568 0.27150 0.27563 0.27829 0.28063 0.28745 0.30128 0.30385 0.31781 0.32116 0.32379 0.33020 0.33170 0.33260 0.33342 0.33788 0.33954 0.34074 0.34381 0.34460 0.34830 0.34859 0.34976 0.35180 0.35414 0.35591 0.35891 0.36057 0.36305 0.36672 0.36770 0.37012 0.37853 0.39356 0.41521 0.41668 0.43213 0.43459 0.43631 0.44973 0.46055 0.46682 0.46997 0.47609 0.49159 0.50815 0.52106 0.52907 0.53834 0.62539 0.77378 0.78805 0.79817 Angle between quadratic step and forces= 66.70 degrees. 1 2 3 0.00626547 0.00001222 0.00000000 0.00000599 0.00000028 0.00000028 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.62021 2.53755 2.53526 2.53749 2.53611 2.53872 2.53639 2.31143 2.30760 2.66264 2.77688 2.55761 2.71132 2.71214 2.65718 2.80397 1.92341 2.52715 2.53552 2.83866 2.63557 2.62530 2.07271 2.05395 2.63170 2.87166 2.64117 2.63878 2.94419 2.94752 2.04375 2.62802 2.04075 2.04318 2.84447 2.84681 2.06521 2.06860 2.63443 2.64158 2.05828 2.06252 2.06138 2.63104 2.05032 2.05405 2.62814 2.04646 2.05017 2.04821 2.09985 2.13388 2.04116 2.10638 2.13160 1.96155 1.88211 1.90851 2.04990 2.03616 2.15115 2.09562 1.90012 1.91650 1.87355 1.93427 1.94517 1.89323 2.03894 2.14139 2.10213 2.11442 2.07681 2.09195 1.93125 1.82463 1.82573 1.96220 1.95068 1.96019 2.08970 2.07319 2.12029 2.08362 2.10528 2.09425 2.10181 2.10285 2.07852 2.16617 2.13550 1.98146 1.88545 1.87614 1.95168 1.89133 1.94748 1.90942 1.88910 1.87849 1.91083 1.88388 1.94727 1.95191 2.09195 2.12032 2.07050 1.93291 1.84259 1.94951 1.93309 1.91715 1.88707 2.12239 2.10890 2.05093 1.87264 1.92052 1.96036 1.91114 1.92058 1.87858 2.08132 2.09715 2.10471 2.16458 2.03061 2.08800 2.06905 2.11527 2.09884 2.15056 2.03000 2.10263 1.91581 -2.26257 -1.27820 0.82661 -2.44804 1.71465 -0.34017 0.74706 -1.37343 2.85493 -0.06624 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3.11232 -0.94915 -3.06320 1.12737 -3.04472 1.12441 -0.96820 1.02019 -1.09386 3.09671 -1.14239 3.04995 0.93803 0.94810 -1.14274 3.02852 -3.11108 1.08126 -1.03066 -0.02138 3.12312 3.12938 -0.00930 0.21066 -1.86781 2.32310 -2.90008 1.30463 -0.78764 1.81626 -1.27715 -2.42852 0.76126 -0.34515 2.84462 -3.10206 0.03838 -0.00712 3.13332 3.10223 -0.03949 0.00690 -3.13482 0.00388 3.13728 -3.13655 -0.00315 0.00018 3.14001 -3.13330 0.00654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.027110 0.006265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.304941e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 826 A 794 A 794 1272 826 118 118 3640.1625957372 47 47 47 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 -0.0640346962 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.682535 0.000000 3.529149 2.172127 0.000000 2.734135 2.165719 2.176730 0.000000 2.747728 4.181695 4.222739 4.740712 0.000000 3.532041 3.477786 2.763605 4.224090 2.175872 0.000000 2.678375 2.698569 3.500719 4.181242 2.166498 2.171872 0.000000 8.296891 9.385058 7.818400 7.680501 8.350684 8.231853 9.712370 0.000000 6.570895 8.636167 7.759478 7.401015 6.186538 7.132401 8.074169 4.134427 0.000000 7.110697 7.815744 6.012803 6.393086 6.858958 6.328318 8.048153 2.276996 4.528874 0.000000 6.352607 7.823986 6.508359 6.353383 6.202479 6.445094 7.759630 2.331280 2.275545 2.332912 0.000000 8.164235 8.513533 6.555101 7.070784 7.988120 7.165557 8.976071 2.759056 5.860850 1.409008 3.655057 0.000000 6.756282 5.747985 3.803508 4.594566 7.353571 5.815796 7.211375 6.376868 8.325775 4.683535 6.280672 4.369354 0.000000 4.797789 5.773554 4.250772 4.611003 4.487962 4.195958 5.726891 4.045788 3.951341 2.417334 2.410302 3.618892 4.628957 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6.702186 3.459778 5.673228 8.260807 5.326958 3.822643 9.355607 3.383780 3.257531 2.154412 1.084903 6.462039 4.881508 4.060268 6.968026 6.088305 6.966974 5.794247 5.831716 10.283711 9.467684 9.326798 4.294884 4.123564 2.486558 0.000000 C19H15F7N4O2 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 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.496,-1.473,-1.2958;4.6375,.8745,-.6776;2.8788,1.5622,.3958;2.7631,1.1245,-1.7333;3.1968,-2.5699,1.2056;3.1558,-.59,2.1071;4.8928,-1.2414,.9777;-4.6709,-.2962,-.4265;-2.5835,-3.8616,-.5813;-2.9903,.38,.953;-2.7638,-1.6216,-.2238;-3.6165,1.5995,1.2785;-.0445,3.9932,.5023;-.7866,-.5728,.6709;-1.7366,.0579,1.6487;-1.3445,-1.4204,-.2859;1.3953,-.9421,-.2843;2.9017,-.7421,-.2784;.5804,-.3256,.6694;-.5463,-1.9919,-1.2736;.8249,-1.7604,-1.2615;-3.5709,-.4738,.0779;3.3064,.734,-.5691;3.5524,-1.2879,1.0298;-3.3114,-2.9115,-.3388;-3.5374,2.5878,.1746;-2.1024,2.9104,-.1511;-4.7896,-3.0899,-.1182;-1.4745,2.3881,-1.2808;-1.334,3.7032,.7063;-.1325,2.6801,-1.5094;.5381,3.4839,-.5937;-1.9402,-.6195,2.4869;-1.3385,.9879,2.0463;.9899,.3414,1.4158;-.9815,-2.6168,-2.0394;1.4425,-2.2206,-2.0203;-4.5934,1.4027,1.4857;-4.0613,3.4756,.5375;-4.0517,2.2327,-.7241;-4.9731,-4.1571,-.0008;-5.3442,-2.7177,-.9814;-5.1454,-2.5505,.7607;-2.0284,1.7607,-1.9713;-1.7871,4.1227,1.6008;.3875,2.2879,-2.3746;1.5845,3.73,-.7405; 0.2079588 0.1103298 0.0834622 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= 794 RedAO= T EigKep= 1.76D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 1.00D-06 NBFU= 790 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= 819 819 819 819 819 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1802.00694877343 -1802.00694877 1 1.795687373928e+03 -1.151407238818e+04 4.276275526555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414197734 LenY= 1413514632 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14581 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.93D-14 1.00D-09 XBig12= 3.04D+02 6.02D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.93D-14 1.00D-09 XBig12= 6.36D+01 1.19D+00. 141 vectors produced by pass 2 Test12= 7.93D-14 1.00D-09 XBig12= 5.82D-01 5.13D-02. 141 vectors produced by pass 3 Test12= 7.93D-14 1.00D-09 XBig12= 2.77D-03 3.83D-03. 141 vectors produced by pass 4 Test12= 7.93D-14 1.00D-09 XBig12= 9.09D-06 1.73D-04. 136 vectors produced by pass 5 Test12= 7.93D-14 1.00D-09 XBig12= 1.73D-08 6.50D-06. 62 vectors produced by pass 6 Test12= 7.93D-14 1.00D-09 XBig12= 2.82D-11 2.58D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 3.96D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 906 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.495 20.700 317.196 -14.760 53.281 293.425 447.525 18.589 347.550 -12.386 72.894 358.114 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT126211.400S 2024-08-23T05:57:28.000 -24.74382 -24.74348 -24.74081 -24.74068 -24.74060 -24.74039 -24.72232 -19.11893 -19.11690 -14.38833 -14.38209 -14.35379 -14.31845 -10.46345 -10.46340 -10.34009 -10.32749 -10.30559 -10.23973 -10.22456 -10.21848 -10.20953 -10.20823 -10.20636 -10.20624 -10.20007 -10.19682 -10.19371 -10.19196 -10.19136 -10.18223 -10.17283 -1.35557 -1.34957 -1.26985 -1.26260 -1.26238 -1.25932 -1.25688 -1.09433 -1.06738 -1.01066 -0.96957 -0.94999 -0.89398 -0.86594 -0.84820 -0.81500 -0.79042 -0.77817 -0.77288 -0.74934 -0.74893 -0.71644 -0.69933 -0.69831 -0.65946 -0.65279 -0.64479 -0.63861 -0.63552 -0.62893 -0.62622 -0.61445 -0.61255 -0.60780 -0.58668 -0.57721 -0.56638 -0.54508 -0.52502 -0.52104 -0.51164 -0.50812 -0.50547 -0.50237 -0.50041 -0.49847 -0.49524 -0.49058 -0.48362 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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 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.036393 -0.034141 0.006387 -0.015898 -0.041018 -0.036109 -0.053319 -0.376166 -0.371544 0.301987 0.155647 -0.338820 -0.097616 0.584550 -0.980755 -0.239365 -0.201712 -0.373887 -0.445903 -0.018116 -0.084036 0.005442 0.387015 0.540174 0.369991 -0.409935 0.380097 -0.574238 -0.034494 -0.415894 0.138076 -0.600425 0.232933 0.218491 0.171797 0.175324 0.175322 0.310998 0.193112 0.188201 0.183058 0.207052 0.182525 0.163168 0.160804 0.165150 0.182483 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C -0.036393 -0.034141 0.006387 -0.015898 -0.041018 -0.036109 -0.053319 -0.376166 -0.371544 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C19H15F7N4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.21772239999973 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oldchk=opt-b3lyp-pople.chk #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 Pyrifluquinazon CONF40 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 19 19 19 19 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 826 A 794 A 794 1272 826 118 118 3640.1625957372 47 47 47 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 -0.0640346962 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.682535 0.000000 3.529149 2.172127 0.000000 2.734135 2.165719 2.176730 0.000000 2.747728 4.181695 4.222739 4.740712 0.000000 3.532041 3.477786 2.763605 4.224090 2.175872 0.000000 2.678375 2.698569 3.500719 4.181242 2.166498 2.171872 0.000000 8.296891 9.385058 7.818400 7.680501 8.350684 8.231853 9.712370 0.000000 6.570895 8.636167 7.759478 7.401015 6.186538 7.132401 8.074169 4.134427 0.000000 7.110697 7.815744 6.012803 6.393086 6.858958 6.328318 8.048153 2.276996 4.528874 0.000000 6.352607 7.823986 6.508359 6.353383 6.202479 6.445094 7.759630 2.331280 2.275545 2.332912 0.000000 8.164235 8.513533 6.555101 7.070784 7.988120 7.165557 8.976071 2.759056 5.860850 1.409008 3.655057 0.000000 6.756282 5.747985 3.803508 4.594566 7.353571 5.815796 7.211375 6.376868 8.325775 4.683535 6.280672 4.369354 0.000000 4.797789 5.773554 4.250772 4.611003 4.487962 4.195958 5.726891 4.045788 3.951341 2.417334 2.410302 3.618892 4.628957 0.000000 6.196286 6.834307 5.013444 5.729133 5.607174 4.956442 6.788835 3.611324 4.588327 1.469460 2.716990 2.459133 4.434356 1.502154 0.000000 4.945015 6.419063 5.215068 5.044181 4.916271 5.164266 6.366605 3.514005 2.753557 2.735816 1.434768 4.090101 5.622967 1.394683 2.466145 0.000000 2.391247 3.737189 2.989090 2.870775 2.848703 2.990364 3.730290 6.102116 4.943983 4.744640 4.214619 5.832644 5.200797 2.410245 3.813805 2.781247 0.000000 1.386557 2.405402 2.401034 2.370722 2.372820 2.403829 2.406602 7.587126 6.317474 6.122931 5.733546 7.098847 5.631387 3.812239 5.086007 4.300036 1.519615 0.000000 3.698485 4.440041 2.986769 3.555195 3.488541 2.961374 4.419326 5.364554 4.907001 3.650792 3.696116 4.657394 4.366909 1.389247 2.544606 2.411806 1.397648 2.541608 0.000000 4.075494 5.953422 5.210576 4.568972 4.526707 5.205818 5.934288 4.539358 2.850516 4.069035 2.481228 5.370125 6.263187 2.419261 3.762822 1.392637 2.418828 3.800121 2.796713 0.000000 2.686672 4.671104 4.243188 3.507401 3.516713 4.260307 4.672356 5.748520 4.061457 4.903165 3.738288 6.121032 6.080363 2.782349 4.282171 2.402897 1.396384 2.513194 2.417991 1.390688 0.000000 7.268118 8.352566 6.770825 6.778927 7.173984 7.027051 8.545916 1.223157 3.589801 1.353428 1.435201 2.396255 5.706914 2.848391 2.472716 2.446395 5.001281 6.487863 4.195838 3.644107 4.772040 0.000000 2.331278 1.342814 1.341600 1.342783 3.752051 2.989672 2.968407 8.044848 7.470739 6.487737 6.520389 7.217348 4.795738 4.471971 5.550534 5.133535 2.557922 1.557997 3.176095 4.771868 3.586002 7.012463 0.000000 2.333706 2.961196 2.996463 3.752038 1.342054 1.343431 1.342200 8.409992 6.846188 6.752402 6.448086 7.732573 6.411395 4.412225 5.492596 5.072419 2.549496 1.559761 3.144649 4.754090 3.593425 7.232588 2.589458 0.000000 7.023201 8.810982 7.672829 7.425184 6.697611 7.293636 8.475372 2.948932 1.221129 3.550528 1.406120 4.801924 7.684731 3.586600 3.904853 2.468786 5.102395 6.581186 4.780189 3.060268 4.391523 2.486698 7.559020 7.184839 0.000000 8.253532 8.395872 6.501433 6.743726 8.544853 7.657228 9.293915 3.156446 6.563227 2.404075 4.298350 1.483797 3.779286 4.219312 3.437438 4.591957 6.082923 7.263293 5.068463 5.658470 6.324514 3.063279 7.129395 8.125191 5.527865 0.000000 7.201842 7.060323 5.189325 5.419038 7.743139 6.708346 8.212489 4.117652 6.802714 2.900042 4.580549 2.460651 2.415420 3.813101 3.392586 4.398652 5.205104 6.196611 4.282801 5.264486 5.623083 3.696159 5.845272 7.141273 5.949121 1.506470 0.000000 8.523636 10.242056 8.983910 8.798470 8.112047 8.621588 9.918070 2.813180 2.382614 4.052804 2.504242 5.031626 8.548140 4.794000 4.727720 3.831982 6.549329 8.043236 6.090938 4.532820 5.881999 2.892713 8.965039 8.611368 1.505227 5.821466 6.574622 0.000000 6.293939 6.325397 4.737520 4.445026 7.251573 6.464329 7.669209 4.260575 6.385828 3.364561 4.342482 3.429394 2.792964 3.612406 3.752430 3.938436 4.507629 5.473013 3.923018 4.477351 4.743221 3.798909 5.108788 6.642457 5.687546 2.532595 1.394082 6.507734 0.000000 7.357296 6.750921 4.735795 5.420997 7.754320 6.368123 7.955874 5.330381 7.774677 3.721263 5.591281 3.156418 1.337310 4.311046 3.786602 5.218762 5.478003 6.218617 4.460646 6.080724 6.195492 4.779708 5.654761 6.992351 6.982637 2.526261 1.397862 7.665969 2.386990 0.000000 5.518995 5.167614 3.734583 3.294569 6.783660 5.880989 6.842309 5.534282 7.047228 4.418250 5.203921 4.591177 2.403946 3.970259 4.407121 4.447450 4.117648 4.736341 3.780113 4.696273 4.549333 4.928412 4.061703 5.980909 6.537763 3.799770 2.403911 7.544362 1.392289 2.720207 0.000000 5.814797 4.860046 3.185978 3.437368 6.852316 5.544677 6.615160 6.438217 7.981293 4.947316 6.091363 4.931260 1.341737 4.450916 4.684015 5.262179 4.518752 4.852262 4.013569 5.623405 5.294389 5.744384 3.902004 5.872936 7.468934 4.243075 2.738129 8.474979 2.392358 2.289754 1.390752 0.000000 6.677549 7.450664 5.688176 6.555384 5.642192 5.110259 7.025307 4.006168 4.509874 2.110609 3.005112 3.032197 5.367417 2.151983 1.096833 2.947044 4.348448 5.577249 3.121489 4.238918 4.795639 2.912654 6.220843 5.721808 3.888264 4.264370 4.409751 4.583523 4.843457 4.714263 5.488735 5.698276 0.000000 6.371605 6.568453 4.565010 5.579141 5.825224 4.763669 6.703794 4.343744 5.654329 2.071970 3.740832 2.480481 3.618006 2.152191 1.086901 3.352424 4.077922 5.135734 2.702457 4.530840 4.813992 3.315738 5.336681 5.489398 4.978591 3.301240 3.017962 5.763951 3.612322 3.027991 4.118367 4.089165 1.771980 0.000000 4.114065 4.239312 2.469582 3.697933 3.659286 2.456999 4.234408 5.987066 5.867104 4.007146 4.542194 4.777068 3.903846 2.132279 2.751074 3.383679 2.168392 2.774761 1.081505 3.877811 3.407738 4.822309 3.075831 3.061094 5.671089 5.204181 4.314787 6.894163 4.187387 4.147976 3.909764 3.757321 3.264343 2.497334 0.000000 4.680670 6.753991 6.188374 5.302162 5.290522 6.198271 6.745506 4.647457 2.498441 4.687280 2.731915 5.977408 7.143556 3.400216 4.618051 2.153573 3.396191 4.657712 3.876438 1.079920 2.145154 3.972475 5.637018 5.634059 2.899511 6.206668 5.947493 4.291482 5.086072 6.899687 5.390671 6.451167 5.039439 5.460191 4.957384 0.000000 2.302283 4.646548 4.712760 3.607776 3.688620 4.757085 4.674561 6.604353 4.579612 5.937437 4.612911 7.146266 6.869209 3.863506 5.362846 3.378761 2.156551 2.710961 3.401270 2.136612 1.081204 5.708566 3.782849 3.824295 5.089616 7.262097 6.510594 6.573676 5.504180 7.087638 5.172869 5.949273 5.858449 5.879215 4.309951 2.456217 0.000000 9.024675 9.495689 7.552940 8.034765 8.749136 8.025466 9.860943 2.559068 6.002119 1.974802 3.926388 1.017824 5.326319 4.365591 3.161682 4.654440 6.670471 7.993029 5.515635 5.959622 6.849164 2.559072 8.190065 8.590825 4.856510 2.058737 3.340239 4.774376 4.283996 4.064903 5.522898 5.915059 3.483029 3.328777 5.683692 6.452085 7.864673 0.000000 9.217470 9.160272 7.200399 7.566794 9.469638 8.430888 10.130143 3.940435 7.567692 3.301867 5.314517 2.065588 4.050132 5.208715 4.280078 5.659427 7.068594 8.181532 6.000984 6.747556 7.384269 4.006163 7.938791 8.994557 6.490441 1.092860 2.151932 6.638201 3.343761 2.741975 4.500938 4.736526 5.006903 3.984798 6.009066 7.296809 8.323518 2.340695 0.000000 8.427656 8.794759 7.052298 6.977621 8.906656 8.242071 9.745211 2.620479 6.270237 2.715075 4.094369 2.144987 4.545424 4.525171 3.964728 4.567823 6.319921 7.576062 5.471997 5.516964 6.325714 2.863447 7.510773 8.561145 5.211449 1.094656 2.141805 5.407495 2.641225 3.405039 4.022070 4.759091 4.785829 4.072575 5.794262 5.888425 7.190100 2.421911 1.771099 0.000000 8.978098 10.869119 9.722095 9.526009 8.409558 9.123943 10.334164 3.896047 2.476716 5.042449 3.370404 6.051032 9.537834 5.551989 5.564311 4.553811 7.139504 8.587812 6.780215 5.089633 6.399236 3.941953 9.633080 9.054238 2.104007 6.898176 7.629720 1.089196 7.531168 8.690615 8.512023 9.439752 5.282181 6.623512 7.602612 4.739316 6.999149 5.767617 7.705750 6.496211 0.000000 8.932875 10.612703 9.371830 9.003067 8.817745 9.290658 10.526823 2.573908 3.014936 4.344944 2.904119 5.170135 8.678904 5.301129 5.256985 4.261902 7.004211 8.508286 6.599135 4.861254 6.249217 3.049914 9.322948 9.232531 2.140738 5.722636 6.547813 1.091440 6.413541 7.756130 7.521752 8.556342 5.293298 6.240467 7.431348 4.490282 6.883704 4.860903 6.504578 5.122741 1.780804 0.000000 8.947787 10.464384 9.024098 9.070235 8.354000 8.635171 10.125525 2.591637 3.175339 3.642698 2.739379 4.452863 8.300900 4.787275 4.383130 4.101085 6.816074 8.312911 6.143585 5.059834 6.352779 2.694059 9.164576 8.793102 2.168595 5.415794 6.317627 1.090834 6.483317 7.323817 7.592217 8.399412 4.120882 5.353958 6.814197 5.018246 7.158406 4.056902 6.126883 5.126343 1.786228 1.761398 0.000000 6.436733 6.847813 5.451864 4.839373 7.493283 7.002539 8.100133 3.687801 5.818145 3.373854 3.877369 3.620690 3.877938 3.737406 4.011070 3.664304 4.676790 5.782334 4.258107 4.094601 4.587339 3.401679 5.610751 7.031812 5.112808 2.750647 2.154160 5.881025 1.084982 3.380037 2.157124 3.384379 5.054594 4.148953 4.753617 4.501509 5.282082 4.319516 3.656178 2.423169 6.897395 5.659510 5.980437 0.000000 8.222711 7.550971 5.456992 6.388247 8.353838 6.848292 8.589722 5.652625 8.315328 3.984326 6.105686 3.133203 2.063984 4.890130 4.065356 5.872050 6.271582 7.013014 5.124434 6.869548 7.044594 5.160264 6.491230 7.623077 7.454254 2.730112 2.153612 7.999434 3.377902 1.086957 3.806860 3.260502 4.826719 3.197945 4.695124 7.702013 7.986249 3.909796 2.592498 3.755742 9.014971 8.130866 7.517637 4.289143 0.000000 4.997047 4.789544 3.795835 2.721788 6.656446 6.002667 6.632615 6.004948 7.061097 5.110963 5.462569 5.463619 3.372162 4.340139 5.066683 4.594914 3.977127 4.460497 4.016576 4.516729 4.221266 5.413870 3.767564 5.864576 6.697736 4.689702 3.395754 7.798321 2.161752 3.802408 1.082941 2.150495 6.124174 4.920669 4.303376 5.103182 4.643805 6.363538 5.448187 4.736355 8.712500 7.736152 7.990748 2.505387 4.888674 0.000000 5.570702 4.180665 2.768652 3.027069 6.787887 5.407430 6.213791 7.445712 8.662004 5.917672 6.914726 5.972108 2.065833 5.111562 5.497462 5.942381 4.698063 4.684861 4.409429 6.129025 5.567117 6.702186 3.459778 5.673228 8.260807 5.326958 3.822643 9.355607 3.383780 3.257531 2.154412 1.084903 6.462039 4.881508 4.060268 6.968026 6.088305 6.966974 5.794247 5.831716 10.283711 9.467684 9.326798 4.294884 4.123564 2.486558 0.000000 C19H15F7N4O2 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 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.496,-1.473,-1.2958;4.6375,.8745,-.6776;2.8788,1.5622,.3958;2.7631,1.1245,-1.7333;3.1968,-2.5699,1.2056;3.1558,-.59,2.1071;4.8928,-1.2414,.9777;-4.6709,-.2962,-.4265;-2.5835,-3.8616,-.5813;-2.9903,.38,.953;-2.7638,-1.6216,-.2238;-3.6165,1.5995,1.2785;-.0445,3.9932,.5023;-.7866,-.5728,.6709;-1.7366,.0579,1.6487;-1.3445,-1.4204,-.2859;1.3953,-.9421,-.2843;2.9017,-.7421,-.2784;.5804,-.3256,.6694;-.5463,-1.9919,-1.2736;.8249,-1.7604,-1.2615;-3.5709,-.4738,.0779;3.3064,.734,-.5691;3.5524,-1.2879,1.0298;-3.3114,-2.9115,-.3388;-3.5374,2.5878,.1746;-2.1024,2.9104,-.1511;-4.7896,-3.0899,-.1182;-1.4745,2.3881,-1.2808;-1.334,3.7032,.7063;-.1325,2.6801,-1.5094;.5381,3.4839,-.5937;-1.9402,-.6195,2.4869;-1.3385,.9879,2.0463;.9899,.3414,1.4158;-.9815,-2.6168,-2.0394;1.4425,-2.2206,-2.0203;-4.5934,1.4027,1.4857;-4.0613,3.4756,.5375;-4.0517,2.2327,-.7241;-4.9731,-4.1571,-.0008;-5.3442,-2.7177,-.9814;-5.1454,-2.5505,.7607;-2.0284,1.7607,-1.9713;-1.7871,4.1227,1.6008;.3875,2.2879,-2.3746;1.5845,3.73,-.7405; 0.2079588 0.1103298 0.0834622 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= 794 RedAO= T EigKep= 1.76D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 1.00D-06 NBFU= 790 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= 819 819 819 819 819 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1802.00694877354 -1802.00694877 1 1.795687373967e+03 -1.151407238602e+04 4.276275524355e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414197734 LenY= 1413514632 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. PT934S 2024-08-23T05:59:27.000 -24.74382 -24.74348 -24.74081 -24.74068 -24.74060 -24.74039 -24.72232 -19.11893 -19.11690 -14.38833 -14.38209 -14.35379 -14.31845 -10.46345 -10.46340 -10.34009 -10.32749 -10.30559 -10.23973 -10.22456 -10.21848 -10.20953 -10.20823 -10.20636 -10.20624 -10.20007 -10.19682 -10.19371 -10.19196 -10.19136 -10.18223 -10.17283 -1.35557 -1.34957 -1.26985 -1.26260 -1.26238 -1.25932 -1.25688 -1.09433 -1.06738 -1.01066 -0.96957 -0.94999 -0.89398 -0.86594 -0.84820 -0.81500 -0.79042 -0.77817 -0.77288 -0.74934 -0.74893 -0.71644 -0.69933 -0.69831 -0.65946 -0.65279 -0.64479 -0.63861 -0.63552 -0.62893 -0.62622 -0.61445 -0.61255 -0.60780 -0.58668 -0.57721 -0.56638 -0.54508 -0.52502 -0.52104 -0.51164 -0.50812 -0.50547 -0.50237 -0.50041 -0.49847 -0.49524 -0.49058 -0.48362 -0.47909 -0.47306 -0.46783 -0.46395 -0.46189 -0.45875 -0.45557 -0.45390 -0.45248 -0.44907 -0.44687 -0.44209 -0.44016 -0.43526 -0.42659 -0.42231 -0.41563 -0.41100 -0.40569 -0.40467 -0.40276 -0.39735 -0.38921 -0.38452 -0.37524 -0.37112 -0.36162 -0.32001 -0.30795 -0.29634 -0.29079 -0.28675 -0.27405 -0.27015 -0.26475 -0.26031 -0.25642 -0.04927 -0.03998 -0.03110 -0.02838 -0.02300 -0.00201 0.00153 0.01132 0.01552 0.01839 0.02091 0.02737 0.03016 0.03416 0.03568 0.04217 0.04730 0.04931 0.05154 0.05342 0.06140 0.06473 0.06631 0.07025 0.07123 0.07465 0.07784 0.08150 0.08430 0.08538 0.09167 0.09364 0.09538 0.10037 0.10313 0.10427 0.10877 0.10928 0.11280 0.11869 0.12182 0.12531 0.12742 0.12947 0.13228 0.13334 0.13635 0.14131 0.14344 0.14392 0.14845 0.14944 0.15469 0.15557 0.16042 0.16189 0.16469 0.16635 0.16935 0.17148 0.17393 0.17630 0.17719 0.18204 0.18424 0.18660 0.18797 0.19004 0.19476 0.19551 0.19738 0.19835 0.19912 0.20196 0.20476 0.20610 0.20928 0.21139 0.21435 0.21968 0.22118 0.22302 0.22548 0.22695 0.22770 0.22975 0.23131 0.23497 0.24026 0.24181 0.24369 0.24525 0.24735 0.24974 0.25341 0.25482 0.25728 0.25956 0.26087 0.26517 0.26617 0.26684 0.27018 0.27084 0.27701 0.27781 0.28186 0.28501 0.28609 0.29173 0.29325 0.29763 0.29991 0.30298 0.30601 0.30789 0.31286 0.31452 0.31760 0.32035 0.32559 0.32621 0.32810 0.33029 0.33080 0.33599 0.33704 0.34002 0.34134 0.34557 0.34897 0.35231 0.35298 0.35492 0.35912 0.36244 0.36490 0.36799 0.37238 0.37371 0.37533 0.37893 0.38465 0.38733 0.38851 0.39151 0.39500 0.39744 0.40221 0.40403 0.41035 0.41133 0.41587 0.41863 0.42595 0.42838 0.43266 0.43454 0.43757 0.44409 0.44983 0.45201 0.45939 0.46357 0.46554 0.47330 0.47675 0.48295 0.48582 0.48769 0.49499 0.50342 0.51603 0.51876 0.52483 0.52830 0.53082 0.53564 0.54343 0.54682 0.55468 0.55666 0.56095 0.56953 0.57111 0.57548 0.58004 0.58368 0.58815 0.59349 0.60068 0.60882 0.62203 0.62908 0.63424 0.63507 0.64356 0.64503 0.65479 0.65560 0.66242 0.66524 0.66942 0.67342 0.67454 0.67816 0.68160 0.68559 0.69217 0.69646 0.69806 0.70208 0.70900 0.71175 0.71588 0.71815 0.72273 0.73008 0.73167 0.73389 0.74152 0.74692 0.74967 0.75272 0.75459 0.75831 0.76373 0.77116 0.78095 0.78358 0.79082 0.79865 0.80032 0.80280 0.80513 0.81406 0.81649 0.82199 0.82637 0.83760 0.84634 0.84876 0.85958 0.86294 0.87286 0.88422 0.88833 0.89319 0.89939 0.90776 0.90861 0.91811 0.92515 0.93235 0.93601 0.93981 0.94613 0.95787 0.96597 0.97231 0.97435 0.98659 0.99853 0.99897 1.00506 1.01655 1.02102 1.03497 1.03912 1.04714 1.05387 1.05628 1.06128 1.07004 1.07707 1.08469 1.09630 1.10358 1.11168 1.11714 1.12052 1.12376 1.13538 1.14526 1.15325 1.15704 1.16853 1.18257 1.18868 1.19374 1.20642 1.21404 1.22795 1.23174 1.24169 1.25533 1.25941 1.26391 1.27055 1.28037 1.29841 1.30921 1.31827 1.32252 1.33997 1.35637 1.36361 1.37303 1.37817 1.38813 1.39559 1.40146 1.41244 1.41448 1.41907 1.42492 1.43027 1.43728 1.44092 1.44500 1.45030 1.45447 1.46338 1.46489 1.46951 1.47509 1.48615 1.48892 1.49068 1.49377 1.49784 1.50279 1.51087 1.51429 1.51826 1.53215 1.53570 1.53648 1.54236 1.54711 1.55327 1.55518 1.56305 1.56432 1.57052 1.57780 1.57958 1.58188 1.59007 1.59812 1.60736 1.61136 1.61260 1.61558 1.62435 1.62848 1.63280 1.63953 1.64595 1.65622 1.66229 1.66818 1.67262 1.68088 1.69123 1.69463 1.70468 1.71274 1.71975 1.72925 1.73409 1.74204 1.75825 1.76186 1.76867 1.77193 1.77785 1.78158 1.78241 1.79271 1.79717 1.80420 1.82004 1.82258 1.82701 1.83124 1.84259 1.84695 1.85978 1.86278 1.87205 1.87845 1.88749 1.89964 1.91211 1.92121 1.93611 1.93966 1.94182 1.94869 1.96067 1.96706 1.97424 1.97722 1.98538 1.98874 1.99922 2.01001 2.02063 2.02283 2.03022 2.03961 2.05537 2.05844 2.06946 2.07987 2.09003 2.10162 2.10651 2.11447 2.11943 2.13858 2.14330 2.15753 2.16111 2.16787 2.18189 2.18609 2.18789 2.20986 2.21908 2.23188 2.23557 2.26032 2.26658 2.28483 2.30225 2.30561 2.32283 2.33160 2.34359 2.35312 2.36552 2.38021 2.38416 2.39177 2.41602 2.43195 2.43882 2.45212 2.46252 2.47059 2.48017 2.48441 2.51640 2.52897 2.53611 2.55411 2.56228 2.57798 2.58259 2.60095 2.60576 2.61637 2.62075 2.63482 2.65815 2.67183 2.68005 2.69562 2.70879 2.71687 2.73291 2.74450 2.75284 2.76408 2.77849 2.78790 2.79016 2.80115 2.81100 2.81552 2.82613 2.83085 2.83105 2.84278 2.85082 2.85591 2.87514 2.88154 2.88770 2.89346 2.90434 2.90683 2.91530 2.92246 2.92745 2.93120 2.93751 2.94069 2.94883 2.96081 2.96670 2.97537 2.98686 2.99333 3.00069 3.00371 3.01624 3.01978 3.03212 3.03788 3.04830 3.05588 3.07021 3.08173 3.09065 3.11642 3.16185 3.18510 3.20348 3.23176 3.24547 3.25703 3.26418 3.28209 3.30841 3.34533 3.35495 3.39563 3.40348 3.42554 3.42866 3.45126 3.49821 3.50719 3.51061 3.51988 3.53674 3.56166 3.58712 3.59974 3.63897 3.65052 3.66104 3.68942 3.69399 3.70275 3.71218 3.72126 3.73012 3.73774 3.74062 3.74716 3.75275 3.75556 3.76040 3.77027 3.77570 3.78709 3.79339 3.79821 3.80303 3.80874 3.82496 3.83184 3.84636 3.85479 3.86512 3.86783 3.89839 3.90253 3.90446 3.92164 3.94879 3.97326 3.98281 4.00364 4.03332 4.03432 4.03912 4.06214 4.07042 4.08778 4.09807 4.10663 4.10811 4.16463 4.17868 4.18821 4.20200 4.20454 4.20848 4.22561 4.25998 4.35575 4.37268 4.45064 4.50370 4.56614 4.67425 4.74963 4.78221 4.85753 4.86724 4.92496 4.93880 4.95031 4.95707 4.97712 5.06979 5.08449 5.14273 5.21416 5.22657 5.23441 5.34692 5.77600 5.81921 6.30922 6.31817 6.34657 6.35339 6.36882 6.38459 6.39463 6.40024 6.41000 6.42989 6.43676 6.44919 6.45604 6.46383 6.49308 6.50417 6.62661 6.75380 6.77281 6.77811 6.82888 23.46140 23.53428 23.60834 23.70651 23.71501 23.83606 23.87282 23.89370 23.90057 23.95097 23.97395 23.98639 23.99056 24.03872 24.06575 24.08380 24.10519 24.14442 24.17816 35.50665 35.54121 35.59683 35.66011 50.00787 50.03919 66.73468 66.75251 66.77409 66.78294 66.80513 66.81377 66.83379 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 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.036393 -0.034141 0.006387 -0.015898 -0.041019 -0.036109 -0.053319 -0.376166 -0.371543 0.301987 0.155647 -0.338820 -0.097617 0.584550 -0.980755 -0.239365 -0.201712 -0.373886 -0.445903 -0.018116 -0.084036 0.005442 0.387015 0.540174 0.369991 -0.409935 0.380097 -0.574238 -0.034494 -0.415894 0.138076 -0.600425 0.232933 0.218491 0.171797 0.175324 0.175322 0.310998 0.193112 0.188201 0.183058 0.207052 0.182525 0.163168 0.160804 0.165150 0.182483 -0.00000 -4.2030 1.5817 0.7533 4.5535 -186.0853 -208.7513 -174.7861 -7.2268 -10.9186 -4.8312 3.7889 -18.8771 15.0881 -7.2268 -10.9186 -4.8312 37.5998 -5.8882 2.4041 18.5476 16.0946 47.8771 25.2902 -18.2386 -6.7227 1.6296 -9363.3582 -5779.6094 -1203.5643 55.8541 -174.0086 -245.5979 -113.5340 18.0185 -17.6070 -2178.3243 -1710.5366 -1037.3500 -7.2775 -87.4568 -1.7502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES14 ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Pyrifluquinazon CONF40 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1802.0069488 RMSD=3.953e-09 Dipole=-1.6810336,-0.5395258,-0.3041523 Quadrupole=3.3412389,-14.213463,10.8722241,4.3427066,8.1263106,-4.7378746 PG=C01 [X(C19H15F7N4O2)] 0 3.4454913249 1.2716967124 1.3248495717 0 4.4787657025 -1.1040992617 0.6291976043 0 2.6858593224 -1.6808127219 -0.452941939 0 2.6006042425 -1.3029907999 1.6890511635 0 3.1822570447 2.4558827452 -1.1405953009 0 3.0490971065 0.5078615355 -2.1007517055 0 4.8190119634 1.047547058 -0.9635752296 0 -4.7698309184 0.4828950319 0.4735733341 0 -2.5259328052 3.9465486007 0.7215916269 0 -3.1278995915 -0.2247026885 -0.9364186511 0 -2.80697714 1.7284392361 0.2983787024 0 -3.8091687247 -1.4049981535 -1.2943001095 0 -0.3426941698 -3.9762019864 -0.6133327487 0 -0.8828112232 0.6210576328 -0.6401547254 0 -1.8648373265 0.0626681913 -1.6302520042 0 -1.3977406114 1.4630803456 0.3452321321 0 1.3181692421 0.8647233966 0.3114708556 0 2.8141842705 0.5988293154 0.2898415773 0 0.4719617418 0.3138446729 -0.6549066162 0 -0.5698920163 1.9688095068 1.3444027587 0 0.7896605511 1.6775269107 1.3164176364 0 -3.6656088248 0.6270201304 -0.0324245794 0 3.1547202661 -0.9018296965 0.5335895425 0 3.4817533264 1.1546535861 -1.0056375094 0 -3.2963520902 3.0372512252 0.4555328102 0 -3.768244795 -2.4287257724 -0.2210057205 0 -2.3472525749 -2.8240094004 0.0855600057 0 -4.7663755386 3.2871678567 0.2499118438 0 -1.6909923511 -2.3643042702 1.226374548 0 -1.6190991479 -3.6236346263 -0.8001096946 0 -0.3620672294 -2.7219414762 1.4373772757 0 0.2675870684 -3.5264257064 0.4936979869 0 -2.0425304683 0.7734554086 -2.4464933331 0 -1.5103056708 -0.8714731301 -2.0580853279 0 0.8476127915 -0.3476294265 -1.4236665135 0 -0.9730347231 2.5888482193 2.1313302241 0 1.4308925208 2.0868893582 2.0846927778 0 -4.7774573905 -1.1592014621 -1.4891518088 0 -4.3327434931 -3.2811960163 -0.6069827899 0 -4.2616172276 -2.0785952584 0.6912791025 0 -4.9030047139 4.3644764691 0.1657268143 0 -5.3323967219 2.9138578614 1.1051904195 0 -5.1501473054 2.7908124678 -0.6424271593 0 -2.2130391362 -1.7342210745 1.9388688869 0 -2.0949569687 -3.9955017867 -1.7038520265 0 0.1791663561 -2.3793277815 2.3105571741 0 1.3027857584 -3.8227580852 0.626230283 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C19H15F7N4O2)] 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 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4455,1.2717,1.3249;4.4788,-1.1041,.6292;2.6859,-1.6808,-.4529;2.6006,-1.303,1.6891;3.1823,2.4559,-1.1406;3.0491,.5079,-2.1008;4.819,1.0475,-.9636;-4.7698,.4829,.4736;-2.5259,3.9465,.7216;-3.1279,-.2247,-.9364;-2.807,1.7284,.2984;-3.8092,-1.405,-1.2943;-.3427,-3.9762,-.6133;-.8828,.6211,-.6402;-1.8648,.0627,-1.6303;-1.3977,1.4631,.3452;1.3182,.8647,.3115;2.8142,.5988,.2898;.472,.3138,-.6549;-.5699,1.9688,1.3444;.7897,1.6775,1.3164;-3.6656,.627,-.0324;3.1547,-.9018,.5336;3.4818,1.1547,-1.0056;-3.2964,3.0373,.4555;-3.7682,-2.4287,-.221;-2.3473,-2.824,.0856;-4.7664,3.2872,.2499;-1.691,-2.3643,1.2264;-1.6191,-3.6236,-.8001;-.3621,-2.7219,1.4374;.2676,-3.5264,.4937;-2.0425,.7735,-2.4465;-1.5103,-.8715,-2.0581;.8476,-.3476,-1.4237;-.973,2.5888,2.1313;1.4309,2.0869,2.0847;-4.7775,-1.1592,-1.4892;-4.3327,-3.2812,-.607;-4.2616,-2.0786,.6913;-4.903,4.3645,.1657;-5.3324,2.9139,1.1052;-5.1501,2.7908,-.6424;-2.213,-1.7342,1.9389;-2.095,-3.9955,-1.7039;.1792,-2.3793,2.3106;1.3028,-3.8228,.6262; oldchk=opt-b3lyp-pople.chk #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 Pyrifluquinazon CONF40 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 19 19 19 19 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 826 A 794 A 794 1272 826 118 118 3640.1625957372 47 47 47 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 -0.0640346962 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.682535 0.000000 3.529149 2.172127 0.000000 2.734135 2.165719 2.176730 0.000000 2.747728 4.181695 4.222739 4.740712 0.000000 3.532041 3.477786 2.763605 4.224090 2.175872 0.000000 2.678375 2.698569 3.500719 4.181242 2.166498 2.171872 0.000000 8.296891 9.385058 7.818400 7.680501 8.350684 8.231853 9.712370 0.000000 6.570895 8.636167 7.759478 7.401015 6.186538 7.132401 8.074169 4.134427 0.000000 7.110697 7.815744 6.012803 6.393086 6.858958 6.328318 8.048153 2.276996 4.528874 0.000000 6.352607 7.823986 6.508359 6.353383 6.202479 6.445094 7.759630 2.331280 2.275545 2.332912 0.000000 8.164235 8.513533 6.555101 7.070784 7.988120 7.165557 8.976071 2.759056 5.860850 1.409008 3.655057 0.000000 6.756282 5.747985 3.803508 4.594566 7.353571 5.815796 7.211375 6.376868 8.325775 4.683535 6.280672 4.369354 0.000000 4.797789 5.773554 4.250772 4.611003 4.487962 4.195958 5.726891 4.045788 3.951341 2.417334 2.410302 3.618892 4.628957 0.000000 6.196286 6.834307 5.013444 5.729133 5.607174 4.956442 6.788835 3.611324 4.588327 1.469460 2.716990 2.459133 4.434356 1.502154 0.000000 4.945015 6.419063 5.215068 5.044181 4.916271 5.164266 6.366605 3.514005 2.753557 2.735816 1.434768 4.090101 5.622967 1.394683 2.466145 0.000000 2.391247 3.737189 2.989090 2.870775 2.848703 2.990364 3.730290 6.102116 4.943983 4.744640 4.214619 5.832644 5.200797 2.410245 3.813805 2.781247 0.000000 1.386557 2.405402 2.401034 2.370722 2.372820 2.403829 2.406602 7.587126 6.317474 6.122931 5.733546 7.098847 5.631387 3.812239 5.086007 4.300036 1.519615 0.000000 3.698485 4.440041 2.986769 3.555195 3.488541 2.961374 4.419326 5.364554 4.907001 3.650792 3.696116 4.657394 4.366909 1.389247 2.544606 2.411806 1.397648 2.541608 0.000000 4.075494 5.953422 5.210576 4.568972 4.526707 5.205818 5.934288 4.539358 2.850516 4.069035 2.481228 5.370125 6.263187 2.419261 3.762822 1.392637 2.418828 3.800121 2.796713 0.000000 2.686672 4.671104 4.243188 3.507401 3.516713 4.260307 4.672356 5.748520 4.061457 4.903165 3.738288 6.121032 6.080363 2.782349 4.282171 2.402897 1.396384 2.513194 2.417991 1.390688 0.000000 7.268118 8.352566 6.770825 6.778927 7.173984 7.027051 8.545916 1.223157 3.589801 1.353428 1.435201 2.396255 5.706914 2.848391 2.472716 2.446395 5.001281 6.487863 4.195838 3.644107 4.772040 0.000000 2.331278 1.342814 1.341600 1.342783 3.752051 2.989672 2.968407 8.044848 7.470739 6.487737 6.520389 7.217348 4.795738 4.471971 5.550534 5.133535 2.557922 1.557997 3.176095 4.771868 3.586002 7.012463 0.000000 2.333706 2.961196 2.996463 3.752038 1.342054 1.343431 1.342200 8.409992 6.846188 6.752402 6.448086 7.732573 6.411395 4.412225 5.492596 5.072419 2.549496 1.559761 3.144649 4.754090 3.593425 7.232588 2.589458 0.000000 7.023201 8.810982 7.672829 7.425184 6.697611 7.293636 8.475372 2.948932 1.221129 3.550528 1.406120 4.801924 7.684731 3.586600 3.904853 2.468786 5.102395 6.581186 4.780189 3.060268 4.391523 2.486698 7.559020 7.184839 0.000000 8.253532 8.395872 6.501433 6.743726 8.544853 7.657228 9.293915 3.156446 6.563227 2.404075 4.298350 1.483797 3.779286 4.219312 3.437438 4.591957 6.082923 7.263293 5.068463 5.658470 6.324514 3.063279 7.129395 8.125191 5.527865 0.000000 7.201842 7.060323 5.189325 5.419038 7.743139 6.708346 8.212489 4.117652 6.802714 2.900042 4.580549 2.460651 2.415420 3.813101 3.392586 4.398652 5.205104 6.196611 4.282801 5.264486 5.623083 3.696159 5.845272 7.141273 5.949121 1.506470 0.000000 8.523636 10.242056 8.983910 8.798470 8.112047 8.621588 9.918070 2.813180 2.382614 4.052804 2.504242 5.031626 8.548140 4.794000 4.727720 3.831982 6.549329 8.043236 6.090938 4.532820 5.881999 2.892713 8.965039 8.611368 1.505227 5.821466 6.574622 0.000000 6.293939 6.325397 4.737520 4.445026 7.251573 6.464329 7.669209 4.260575 6.385828 3.364561 4.342482 3.429394 2.792964 3.612406 3.752430 3.938436 4.507629 5.473013 3.923018 4.477351 4.743221 3.798909 5.108788 6.642457 5.687546 2.532595 1.394082 6.507734 0.000000 7.357296 6.750921 4.735795 5.420997 7.754320 6.368123 7.955874 5.330381 7.774677 3.721263 5.591281 3.156418 1.337310 4.311046 3.786602 5.218762 5.478003 6.218617 4.460646 6.080724 6.195492 4.779708 5.654761 6.992351 6.982637 2.526261 1.397862 7.665969 2.386990 0.000000 5.518995 5.167614 3.734583 3.294569 6.783660 5.880989 6.842309 5.534282 7.047228 4.418250 5.203921 4.591177 2.403946 3.970259 4.407121 4.447450 4.117648 4.736341 3.780113 4.696273 4.549333 4.928412 4.061703 5.980909 6.537763 3.799770 2.403911 7.544362 1.392289 2.720207 0.000000 5.814797 4.860046 3.185978 3.437368 6.852316 5.544677 6.615160 6.438217 7.981293 4.947316 6.091363 4.931260 1.341737 4.450916 4.684015 5.262179 4.518752 4.852262 4.013569 5.623405 5.294389 5.744384 3.902004 5.872936 7.468934 4.243075 2.738129 8.474979 2.392358 2.289754 1.390752 0.000000 6.677549 7.450664 5.688176 6.555384 5.642192 5.110259 7.025307 4.006168 4.509874 2.110609 3.005112 3.032197 5.367417 2.151983 1.096833 2.947044 4.348448 5.577249 3.121489 4.238918 4.795639 2.912654 6.220843 5.721808 3.888264 4.264370 4.409751 4.583523 4.843457 4.714263 5.488735 5.698276 0.000000 6.371605 6.568453 4.565010 5.579141 5.825224 4.763669 6.703794 4.343744 5.654329 2.071970 3.740832 2.480481 3.618006 2.152191 1.086901 3.352424 4.077922 5.135734 2.702457 4.530840 4.813992 3.315738 5.336681 5.489398 4.978591 3.301240 3.017962 5.763951 3.612322 3.027991 4.118367 4.089165 1.771980 0.000000 4.114065 4.239312 2.469582 3.697933 3.659286 2.456999 4.234408 5.987066 5.867104 4.007146 4.542194 4.777068 3.903846 2.132279 2.751074 3.383679 2.168392 2.774761 1.081505 3.877811 3.407738 4.822309 3.075831 3.061094 5.671089 5.204181 4.314787 6.894163 4.187387 4.147976 3.909764 3.757321 3.264343 2.497334 0.000000 4.680670 6.753991 6.188374 5.302162 5.290522 6.198271 6.745506 4.647457 2.498441 4.687280 2.731915 5.977408 7.143556 3.400216 4.618051 2.153573 3.396191 4.657712 3.876438 1.079920 2.145154 3.972475 5.637018 5.634059 2.899511 6.206668 5.947493 4.291482 5.086072 6.899687 5.390671 6.451167 5.039439 5.460191 4.957384 0.000000 2.302283 4.646548 4.712760 3.607776 3.688620 4.757085 4.674561 6.604353 4.579612 5.937437 4.612911 7.146266 6.869209 3.863506 5.362846 3.378761 2.156551 2.710961 3.401270 2.136612 1.081204 5.708566 3.782849 3.824295 5.089616 7.262097 6.510594 6.573676 5.504180 7.087638 5.172869 5.949273 5.858449 5.879215 4.309951 2.456217 0.000000 9.024675 9.495689 7.552940 8.034765 8.749136 8.025466 9.860943 2.559068 6.002119 1.974802 3.926388 1.017824 5.326319 4.365591 3.161682 4.654440 6.670471 7.993029 5.515635 5.959622 6.849164 2.559072 8.190065 8.590825 4.856510 2.058737 3.340239 4.774376 4.283996 4.064903 5.522898 5.915059 3.483029 3.328777 5.683692 6.452085 7.864673 0.000000 9.217470 9.160272 7.200399 7.566794 9.469638 8.430888 10.130143 3.940435 7.567692 3.301867 5.314517 2.065588 4.050132 5.208715 4.280078 5.659427 7.068594 8.181532 6.000984 6.747556 7.384269 4.006163 7.938791 8.994557 6.490441 1.092860 2.151932 6.638201 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6.599135 4.861254 6.249217 3.049914 9.322948 9.232531 2.140738 5.722636 6.547813 1.091440 6.413541 7.756130 7.521752 8.556342 5.293298 6.240467 7.431348 4.490282 6.883704 4.860903 6.504578 5.122741 1.780804 0.000000 8.947787 10.464384 9.024098 9.070235 8.354000 8.635171 10.125525 2.591637 3.175339 3.642698 2.739379 4.452863 8.300900 4.787275 4.383130 4.101085 6.816074 8.312911 6.143585 5.059834 6.352779 2.694059 9.164576 8.793102 2.168595 5.415794 6.317627 1.090834 6.483317 7.323817 7.592217 8.399412 4.120882 5.353958 6.814197 5.018246 7.158406 4.056902 6.126883 5.126343 1.786228 1.761398 0.000000 6.436733 6.847813 5.451864 4.839373 7.493283 7.002539 8.100133 3.687801 5.818145 3.373854 3.877369 3.620690 3.877938 3.737406 4.011070 3.664304 4.676790 5.782334 4.258107 4.094601 4.587339 3.401679 5.610751 7.031812 5.112808 2.750647 2.154160 5.881025 1.084982 3.380037 2.157124 3.384379 5.054594 4.148953 4.753617 4.501509 5.282082 4.319516 3.656178 2.423169 6.897395 5.659510 5.980437 0.000000 8.222711 7.550971 5.456992 6.388247 8.353838 6.848292 8.589722 5.652625 8.315328 3.984326 6.105686 3.133203 2.063984 4.890130 4.065356 5.872050 6.271582 7.013014 5.124434 6.869548 7.044594 5.160264 6.491230 7.623077 7.454254 2.730112 2.153612 7.999434 3.377902 1.086957 3.806860 3.260502 4.826719 3.197945 4.695124 7.702013 7.986249 3.909796 2.592498 3.755742 9.014971 8.130866 7.517637 4.289143 0.000000 4.997047 4.789544 3.795835 2.721788 6.656446 6.002667 6.632615 6.004948 7.061097 5.110963 5.462569 5.463619 3.372162 4.340139 5.066683 4.594914 3.977127 4.460497 4.016576 4.516729 4.221266 5.413870 3.767564 5.864576 6.697736 4.689702 3.395754 7.798321 2.161752 3.802408 1.082941 2.150495 6.124174 4.920669 4.303376 5.103182 4.643805 6.363538 5.448187 4.736355 8.712500 7.736152 7.990748 2.505387 4.888674 0.000000 5.570702 4.180665 2.768652 3.027069 6.787887 5.407430 6.213791 7.445712 8.662004 5.917672 6.914726 5.972108 2.065833 5.111562 5.497462 5.942381 4.698063 4.684861 4.409429 6.129025 5.567117 6.702186 3.459778 5.673228 8.260807 5.326958 3.822643 9.355607 3.383780 3.257531 2.154412 1.084903 6.462039 4.881508 4.060268 6.968026 6.088305 6.966974 5.794247 5.831716 10.283711 9.467684 9.326798 4.294884 4.123564 2.486558 0.000000 C19H15F7N4O2 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 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.496,-1.473,-1.2958;4.6375,.8745,-.6776;2.8788,1.5622,.3958;2.7631,1.1245,-1.7333;3.1968,-2.5699,1.2056;3.1558,-.59,2.1071;4.8928,-1.2414,.9777;-4.6709,-.2962,-.4265;-2.5835,-3.8616,-.5813;-2.9903,.38,.953;-2.7638,-1.6216,-.2238;-3.6165,1.5995,1.2785;-.0445,3.9932,.5023;-.7866,-.5728,.6709;-1.7366,.0579,1.6487;-1.3445,-1.4204,-.2859;1.3953,-.9421,-.2843;2.9017,-.7421,-.2784;.5804,-.3256,.6694;-.5463,-1.9919,-1.2736;.8249,-1.7604,-1.2615;-3.5709,-.4738,.0779;3.3064,.734,-.5691;3.5524,-1.2879,1.0298;-3.3114,-2.9115,-.3388;-3.5374,2.5878,.1746;-2.1024,2.9104,-.1511;-4.7896,-3.0899,-.1182;-1.4745,2.3881,-1.2808;-1.334,3.7032,.7063;-.1325,2.6801,-1.5094;.5381,3.4839,-.5937;-1.9402,-.6195,2.4869;-1.3385,.9879,2.0463;.9899,.3414,1.4158;-.9815,-2.6168,-2.0394;1.4425,-2.2206,-2.0203;-4.5934,1.4027,1.4857;-4.0613,3.4756,.5375;-4.0517,2.2327,-.7241;-4.9731,-4.1571,-.0008;-5.3442,-2.7177,-.9814;-5.1454,-2.5505,.7607;-2.0284,1.7607,-1.9713;-1.7871,4.1227,1.6008;.3875,2.2879,-2.3746;1.5845,3.73,-.7405; 0.2079588 0.1103298 0.0834622 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= 794 RedAO= T EigKep= 1.76D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 1.00D-06 NBFU= 790 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= 819 819 819 819 819 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1802.00694877354 -1802.00694877 1 1.795687373967e+03 -1.151407238602e+04 4.276275524355e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414197734 LenY= 1413514632 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 4.8986 253.10 0.0231 0.000 114 119 0.15829 115 120 0.33939 116 120 0.13934 117 119 -0.23501 117 120 -0.17182 117 121 -0.14301 117 122 -0.11001 118 119 0.34083 118 120 0.24480 -1801.82692697 2 Singlet-A 4.9146 252.28 0.0203 0.000 114 119 0.13933 114 120 -0.11689 115 119 -0.17529 115 120 -0.30467 115 121 -0.10827 116 120 -0.10763 117 119 -0.11712 117 120 0.35794 118 119 0.32203 118 121 -0.15139 118 122 -0.11132 3 Singlet-A 5.0129 247.33 0.1401 0.000 112 119 0.14635 112 123 0.10844 113 119 -0.15384 114 119 -0.13781 115 119 0.13516 117 119 0.42225 117 123 0.13123 118 119 0.41129 4 Singlet-A 5.1307 241.65 0.0318 0.000 112 119 0.14103 113 119 -0.11118 114 119 0.29477 116 119 -0.13942 117 119 0.27895 118 119 -0.26589 118 120 0.32913 118 121 -0.21387 118 122 -0.12356 5 Singlet-A 5.1499 240.75 0.0011 0.000 115 121 -0.31479 115 122 0.35563 116 121 -0.12630 116 122 0.13786 117 121 0.28868 117 122 -0.28870 118 121 -0.12785 118 122 0.16498 6 Singlet-A 5.2434 236.46 0.0440 0.000 112 119 -0.18094 112 123 -0.11829 113 119 0.19707 113 123 0.10638 114 119 0.27978 115 119 -0.10868 115 120 0.16018 116 119 0.17512 116 120 0.15654 117 119 0.32210 117 120 0.11146 118 120 -0.27552 7 Singlet-A 5.2793 234.85 0.0192 0.000 111 122 -0.10368 112 119 0.14531 113 119 -0.12514 115 120 -0.12714 116 119 0.53025 116 120 0.28253 117 119 -0.10899 8 Singlet-A 5.2916 234.30 0.0094 0.000 112 119 -0.12323 113 119 0.16841 114 120 -0.12213 115 120 -0.15887 116 119 0.24249 116 120 -0.23535 117 119 0.14735 117 120 -0.19735 118 120 0.36773 118 121 0.19260 9 Singlet-A 5.3570 231.44 0.0370 0.000 111 121 0.12575 111 122 -0.14923 115 120 -0.26058 116 119 -0.28738 116 120 0.43826 117 120 -0.15200 118 120 0.11123 118 122 0.10413 10 Singlet-A 5.4236 228.60 0.0111 0.000 114 120 0.13598 115 119 0.11854 115 120 0.15441 117 120 0.48743 118 120 0.27336 118 121 0.27426 118 122 0.14913 PT52626.100S 2024-08-23T07:50:06.000 -24.74382 -24.74348 -24.74081 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0.31286 0.31452 0.31760 0.32035 0.32559 0.32621 0.32810 0.33029 0.33080 0.33599 0.33704 0.34002 0.34134 0.34557 0.34897 0.35231 0.35298 0.35492 0.35912 0.36244 0.36490 0.36799 0.37238 0.37371 0.37533 0.37893 0.38465 0.38733 0.38851 0.39151 0.39500 0.39744 0.40221 0.40403 0.41035 0.41133 0.41587 0.41863 0.42595 0.42838 0.43266 0.43454 0.43757 0.44409 0.44983 0.45201 0.45939 0.46357 0.46554 0.47330 0.47675 0.48295 0.48582 0.48769 0.49499 0.50342 0.51603 0.51876 0.52483 0.52830 0.53082 0.53564 0.54343 0.54682 0.55468 0.55666 0.56095 0.56953 0.57111 0.57548 0.58004 0.58368 0.58815 0.59349 0.60068 0.60882 0.62203 0.62908 0.63424 0.63507 0.64356 0.64503 0.65479 0.65560 0.66242 0.66524 0.66942 0.67342 0.67454 0.67816 0.68160 0.68559 0.69217 0.69646 0.69806 0.70208 0.70900 0.71175 0.71588 0.71815 0.72273 0.73008 0.73167 0.73389 0.74152 0.74692 0.74967 0.75272 0.75459 0.75831 0.76373 0.77116 0.78095 0.78358 0.79082 0.79865 0.80032 0.80280 0.80513 0.81406 0.81649 0.82199 0.82637 0.83760 0.84634 0.84876 0.85958 0.86294 0.87286 0.88422 0.88833 0.89319 0.89939 0.90776 0.90861 0.91811 0.92515 0.93235 0.93601 0.93981 0.94613 0.95787 0.96597 0.97231 0.97435 0.98659 0.99853 0.99897 1.00506 1.01655 1.02102 1.03497 1.03912 1.04714 1.05387 1.05628 1.06128 1.07004 1.07707 1.08469 1.09630 1.10358 1.11168 1.11714 1.12052 1.12376 1.13538 1.14526 1.15325 1.15704 1.16853 1.18257 1.18868 1.19374 1.20642 1.21404 1.22795 1.23174 1.24169 1.25533 1.25941 1.26391 1.27055 1.28037 1.29841 1.30921 1.31827 1.32252 1.33997 1.35637 1.36361 1.37303 1.37817 1.38813 1.39559 1.40146 1.41244 1.41448 1.41907 1.42492 1.43027 1.43728 1.44092 1.44500 1.45030 1.45447 1.46338 1.46489 1.46951 1.47509 1.48615 1.48892 1.49068 1.49377 1.49784 1.50279 1.51087 1.51429 1.51826 1.53215 1.53570 1.53648 1.54236 1.54711 1.55327 1.55518 1.56305 1.56432 1.57052 1.57780 1.57958 1.58188 1.59007 1.59812 1.60736 1.61136 1.61260 1.61558 1.62435 1.62848 1.63280 1.63953 1.64595 1.65622 1.66229 1.66818 1.67262 1.68088 1.69123 1.69463 1.70468 1.71274 1.71975 1.72925 1.73409 1.74204 1.75825 1.76186 1.76867 1.77193 1.77785 1.78158 1.78241 1.79271 1.79717 1.80420 1.82004 1.82258 1.82701 1.83124 1.84259 1.84695 1.85978 1.86278 1.87205 1.87845 1.88749 1.89964 1.91211 1.92121 1.93611 1.93966 1.94182 1.94869 1.96067 1.96706 1.97424 1.97722 1.98538 1.98874 1.99922 2.01001 2.02063 2.02283 2.03022 2.03961 2.05537 2.05844 2.06946 2.07987 2.09003 2.10162 2.10651 2.11447 2.11943 2.13858 2.14330 2.15753 2.16111 2.16787 2.18189 2.18609 2.18789 2.20986 2.21908 2.23188 2.23557 2.26032 2.26658 2.28483 2.30225 2.30561 2.32283 2.33160 2.34359 2.35312 2.36552 2.38021 2.38416 2.39177 2.41602 2.43195 2.43882 2.45212 2.46252 2.47059 2.48017 2.48441 2.51640 2.52897 2.53611 2.55411 2.56228 2.57798 2.58259 2.60095 2.60576 2.61637 2.62075 2.63482 2.65815 2.67183 2.68005 2.69562 2.70879 2.71687 2.73291 2.74450 2.75284 2.76408 2.77849 2.78790 2.79016 2.80115 2.81100 2.81552 2.82613 2.83085 2.83105 2.84278 2.85082 2.85591 2.87514 2.88154 2.88770 2.89346 2.90434 2.90683 2.91530 2.92246 2.92745 2.93120 2.93751 2.94069 2.94883 2.96081 2.96670 2.97537 2.98686 2.99333 3.00069 3.00371 3.01624 3.01978 3.03212 3.03788 3.04830 3.05588 3.07021 3.08173 3.09065 3.11642 3.16185 3.18510 3.20348 3.23176 3.24547 3.25703 3.26418 3.28209 3.30841 3.34533 3.35495 3.39563 3.40348 3.42554 3.42866 3.45126 3.49821 3.50719 3.51061 3.51988 3.53674 3.56166 3.58712 3.59974 3.63897 3.65052 3.66104 3.68942 3.69399 3.70275 3.71218 3.72126 3.73012 3.73774 3.74062 3.74716 3.75275 3.75556 3.76040 3.77027 3.77570 3.78709 3.79339 3.79821 3.80303 3.80874 3.82496 3.83184 3.84636 3.85479 3.86512 3.86783 3.89839 3.90253 3.90446 3.92164 3.94879 3.97326 3.98281 4.00364 4.03332 4.03432 4.03912 4.06214 4.07042 4.08778 4.09807 4.10663 4.10811 4.16463 4.17868 4.18821 4.20200 4.20454 4.20848 4.22561 4.25998 4.35575 4.37268 4.45064 4.50370 4.56614 4.67425 4.74963 4.78221 4.85753 4.86724 4.92496 4.93880 4.95031 4.95707 4.97712 5.06979 5.08449 5.14273 5.21416 5.22657 5.23441 5.34692 5.77600 5.81921 6.30922 6.31817 6.34657 6.35339 6.36882 6.38459 6.39463 6.40024 6.41000 6.42989 6.43676 6.44919 6.45604 6.46383 6.49308 6.50417 6.62661 6.75380 6.77281 6.77811 6.82888 23.46140 23.53428 23.60834 23.70651 23.71501 23.83606 23.87282 23.89370 23.90057 23.95097 23.97395 23.98639 23.99056 24.03872 24.06575 24.08380 24.10519 24.14442 24.17816 35.50665 35.54121 35.59683 35.66011 50.00787 50.03919 66.73468 66.75251 66.77409 66.78294 66.80513 66.81377 66.83379 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 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.036393 -0.034141 0.006387 -0.015898 -0.041019 -0.036109 -0.053319 -0.376166 -0.371543 0.301987 0.155647 -0.338820 -0.097617 0.584550 -0.980755 -0.239365 -0.201712 -0.373886 -0.445903 -0.018116 -0.084036 0.005442 0.387015 0.540174 0.369991 -0.409935 0.380097 -0.574238 -0.034494 -0.415894 0.138076 -0.600425 0.232933 0.218491 0.171797 0.175324 0.175322 0.310998 0.193112 0.188201 0.183058 0.207052 0.182525 0.163168 0.160804 0.165150 0.182483 -0.00000 -4.2030 1.5817 0.7533 4.5535 -186.0853 -208.7513 -174.7861 -7.2268 -10.9186 -4.8312 3.7889 -18.8771 15.0881 -7.2268 -10.9186 -4.8312 37.5998 -5.8882 2.4041 18.5476 16.0946 47.8771 25.2902 -18.2386 -6.7227 1.6296 -9363.3582 -5779.6094 -1203.5643 55.8541 -174.0086 -245.5979 -113.5340 18.0185 -17.6070 -2178.3243 -1710.5366 -1037.3500 -7.2775 -87.4568 -1.7502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES14 ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Pyrifluquinazon CONF40 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1802.0069488 RMSD=4.676e-09 PG=C01 [X(C19H15F7N4O2)] 0 3.4454913249 1.2716967124 1.3248495717 0 4.4787657025 -1.1040992617 0.6291976043 0 2.6858593224 -1.6808127219 -0.452941939 0 2.6006042425 -1.3029907999 1.6890511635 0 3.1822570447 2.4558827452 -1.1405953009 0 3.0490971065 0.5078615355 -2.1007517055 0 4.8190119634 1.047547058 -0.9635752296 0 -4.7698309184 0.4828950319 0.4735733341 0 -2.5259328052 3.9465486007 0.7215916269 0 -3.1278995915 -0.2247026885 -0.9364186511 0 -2.80697714 1.7284392361 0.2983787024 0 -3.8091687247 -1.4049981535 -1.2943001095 0 -0.3426941698 -3.9762019864 -0.6133327487 0 -0.8828112232 0.6210576328 -0.6401547254 0 -1.8648373265 0.0626681913 -1.6302520042 0 -1.3977406114 1.4630803456 0.3452321321 0 1.3181692421 0.8647233966 0.3114708556 0 2.8141842705 0.5988293154 0.2898415773 0 0.4719617418 0.3138446729 -0.6549066162 0 -0.5698920163 1.9688095068 1.3444027587 0 0.7896605511 1.6775269107 1.3164176364 0 -3.6656088248 0.6270201304 -0.0324245794 0 3.1547202661 -0.9018296965 0.5335895425 0 3.4817533264 1.1546535861 -1.0056375094 0 -3.2963520902 3.0372512252 0.4555328102 0 -3.768244795 -2.4287257724 -0.2210057205 0 -2.3472525749 -2.8240094004 0.0855600057 0 -4.7663755386 3.2871678567 0.2499118438 0 -1.6909923511 -2.3643042702 1.226374548 0 -1.6190991479 -3.6236346263 -0.8001096946 0 -0.3620672294 -2.7219414762 1.4373772757 0 0.2675870684 -3.5264257064 0.4936979869 0 -2.0425304683 0.7734554086 -2.4464933331 0 -1.5103056708 -0.8714731301 -2.0580853279 0 0.8476127915 -0.3476294265 -1.4236665135 0 -0.9730347231 2.5888482193 2.1313302241 0 1.4308925208 2.0868893582 2.0846927778 0 -4.7774573905 -1.1592014621 -1.4891518088 0 -4.3327434931 -3.2811960163 -0.6069827899 0 -4.2616172276 -2.0785952584 0.6912791025 0 -4.9030047139 4.3644764691 0.1657268143 0 -5.3323967219 2.9138578614 1.1051904195 0 -5.1501473054 2.7908124678 -0.6424271593 0 -2.2130391362 -1.7342210745 1.9388688869 0 -2.0949569687 -3.9955017867 -1.7038520265 0 0.1791663561 -2.3793277815 2.3105571741 0 1.3027857584 -3.8227580852 0.626230283 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C19H15F7N4O2)] 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 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4455,1.2717,1.3249;4.4788,-1.1041,.6292;2.6859,-1.6808,-.4529;2.6006,-1.303,1.6891;3.1823,2.4559,-1.1406;3.0491,.5079,-2.1008;4.819,1.0475,-.9636;-4.7698,.4829,.4736;-2.5259,3.9465,.7216;-3.1279,-.2247,-.9364;-2.807,1.7284,.2984;-3.8092,-1.405,-1.2943;-.3427,-3.9762,-.6133;-.8828,.6211,-.6402;-1.8648,.0627,-1.6303;-1.3977,1.4631,.3452;1.3182,.8647,.3115;2.8142,.5988,.2898;.472,.3138,-.6549;-.5699,1.9688,1.3444;.7897,1.6775,1.3164;-3.6656,.627,-.0324;3.1547,-.9018,.5336;3.4818,1.1547,-1.0056;-3.2964,3.0373,.4555;-3.7682,-2.4287,-.221;-2.3473,-2.824,.0856;-4.7664,3.2872,.2499;-1.691,-2.3643,1.2264;-1.6191,-3.6236,-.8001;-.3621,-2.7219,1.4374;.2676,-3.5264,.4937;-2.0425,.7735,-2.4465;-1.5103,-.8715,-2.0581;.8476,-.3476,-1.4237;-.973,2.5888,2.1313;1.4309,2.0869,2.0847;-4.7775,-1.1592,-1.4892;-4.3327,-3.2812,-.607;-4.2616,-2.0786,.6913;-4.903,4.3645,.1657;-5.3324,2.9139,1.1052;-5.1501,2.7908,-.6424;-2.213,-1.7342,1.9389;-2.095,-3.9955,-1.7039;.1792,-2.3793,2.3106;1.3028,-3.8228,.6262; oldchk=opt-b3lyp-pople.chk #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 Pyrifluquinazon CONF40 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 19 19 19 19 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1575 A 1383 A 1383 2021 1575 118 118 3640.1625957372 47 47 47 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 -0.0640346962 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.682535 0.000000 3.529149 2.172127 0.000000 2.734135 2.165719 2.176730 0.000000 2.747728 4.181695 4.222739 4.740712 0.000000 3.532041 3.477786 2.763605 4.224090 2.175872 0.000000 2.678375 2.698569 3.500719 4.181242 2.166498 2.171872 0.000000 8.296891 9.385058 7.818400 7.680501 8.350684 8.231853 9.712370 0.000000 6.570895 8.636167 7.759478 7.401015 6.186538 7.132401 8.074169 4.134427 0.000000 7.110697 7.815744 6.012803 6.393086 6.858958 6.328318 8.048153 2.276996 4.528874 0.000000 6.352607 7.823986 6.508359 6.353383 6.202479 6.445094 7.759630 2.331280 2.275545 2.332912 0.000000 8.164235 8.513533 6.555101 7.070784 7.988120 7.165557 8.976071 2.759056 5.860850 1.409008 3.655057 0.000000 6.756282 5.747985 3.803508 4.594566 7.353571 5.815796 7.211375 6.376868 8.325775 4.683535 6.280672 4.369354 0.000000 4.797789 5.773554 4.250772 4.611003 4.487962 4.195958 5.726891 4.045788 3.951341 2.417334 2.410302 3.618892 4.628957 0.000000 6.196286 6.834307 5.013444 5.729133 5.607174 4.956442 6.788835 3.611324 4.588327 1.469460 2.716990 2.459133 4.434356 1.502154 0.000000 4.945015 6.419063 5.215068 5.044181 4.916271 5.164266 6.366605 3.514005 2.753557 2.735816 1.434768 4.090101 5.622967 1.394683 2.466145 0.000000 2.391247 3.737189 2.989090 2.870775 2.848703 2.990364 3.730290 6.102116 4.943983 4.744640 4.214619 5.832644 5.200797 2.410245 3.813805 2.781247 0.000000 1.386557 2.405402 2.401034 2.370722 2.372820 2.403829 2.406602 7.587126 6.317474 6.122931 5.733546 7.098847 5.631387 3.812239 5.086007 4.300036 1.519615 0.000000 3.698485 4.440041 2.986769 3.555195 3.488541 2.961374 4.419326 5.364554 4.907001 3.650792 3.696116 4.657394 4.366909 1.389247 2.544606 2.411806 1.397648 2.541608 0.000000 4.075494 5.953422 5.210576 4.568972 4.526707 5.205818 5.934288 4.539358 2.850516 4.069035 2.481228 5.370125 6.263187 2.419261 3.762822 1.392637 2.418828 3.800121 2.796713 0.000000 2.686672 4.671104 4.243188 3.507401 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6.750921 4.735795 5.420997 7.754320 6.368123 7.955874 5.330381 7.774677 3.721263 5.591281 3.156418 1.337310 4.311046 3.786602 5.218762 5.478003 6.218617 4.460646 6.080724 6.195492 4.779708 5.654761 6.992351 6.982637 2.526261 1.397862 7.665969 2.386990 0.000000 5.518995 5.167614 3.734583 3.294569 6.783660 5.880989 6.842309 5.534282 7.047228 4.418250 5.203921 4.591177 2.403946 3.970259 4.407121 4.447450 4.117648 4.736341 3.780113 4.696273 4.549333 4.928412 4.061703 5.980909 6.537763 3.799770 2.403911 7.544362 1.392289 2.720207 0.000000 5.814797 4.860046 3.185978 3.437368 6.852316 5.544677 6.615160 6.438217 7.981293 4.947316 6.091363 4.931260 1.341737 4.450916 4.684015 5.262179 4.518752 4.852262 4.013569 5.623405 5.294389 5.744384 3.902004 5.872936 7.468934 4.243075 2.738129 8.474979 2.392358 2.289754 1.390752 0.000000 6.677549 7.450664 5.688176 6.555384 5.642192 5.110259 7.025307 4.006168 4.509874 2.110609 3.005112 3.032197 5.367417 2.151983 1.096833 2.947044 4.348448 5.577249 3.121489 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5.086072 6.899687 5.390671 6.451167 5.039439 5.460191 4.957384 0.000000 2.302283 4.646548 4.712760 3.607776 3.688620 4.757085 4.674561 6.604353 4.579612 5.937437 4.612911 7.146266 6.869209 3.863506 5.362846 3.378761 2.156551 2.710961 3.401270 2.136612 1.081204 5.708566 3.782849 3.824295 5.089616 7.262097 6.510594 6.573676 5.504180 7.087638 5.172869 5.949273 5.858449 5.879215 4.309951 2.456217 0.000000 9.024675 9.495689 7.552940 8.034765 8.749136 8.025466 9.860943 2.559068 6.002119 1.974802 3.926388 1.017824 5.326319 4.365591 3.161682 4.654440 6.670471 7.993029 5.515635 5.959622 6.849164 2.559072 8.190065 8.590825 4.856510 2.058737 3.340239 4.774376 4.283996 4.064903 5.522898 5.915059 3.483029 3.328777 5.683692 6.452085 7.864673 0.000000 9.217470 9.160272 7.200399 7.566794 9.469638 8.430888 10.130143 3.940435 7.567692 3.301867 5.314517 2.065588 4.050132 5.208715 4.280078 5.659427 7.068594 8.181532 6.000984 6.747556 7.384269 4.006163 7.938791 8.994557 6.490441 1.092860 2.151932 6.638201 3.343761 2.741975 4.500938 4.736526 5.006903 3.984798 6.009066 7.296809 8.323518 2.340695 0.000000 8.427656 8.794759 7.052298 6.977621 8.906656 8.242071 9.745211 2.620479 6.270237 2.715075 4.094369 2.144987 4.545424 4.525171 3.964728 4.567823 6.319921 7.576062 5.471997 5.516964 6.325714 2.863447 7.510773 8.561145 5.211449 1.094656 2.141805 5.407495 2.641225 3.405039 4.022070 4.759091 4.785829 4.072575 5.794262 5.888425 7.190100 2.421911 1.771099 0.000000 8.978098 10.869119 9.722095 9.526009 8.409558 9.123943 10.334164 3.896047 2.476716 5.042449 3.370404 6.051032 9.537834 5.551989 5.564311 4.553811 7.139504 8.587812 6.780215 5.089633 6.399236 3.941953 9.633080 9.054238 2.104007 6.898176 7.629720 1.089196 7.531168 8.690615 8.512023 9.439752 5.282181 6.623512 7.602612 4.739316 6.999149 5.767617 7.705750 6.496211 0.000000 8.932875 10.612703 9.371830 9.003067 8.817745 9.290658 10.526823 2.573908 3.014936 4.344944 2.904119 5.170135 8.678904 5.301129 5.256985 4.261902 7.004211 8.508286 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.496,-1.473,-1.2958;4.6375,.8745,-.6776;2.8788,1.5622,.3958;2.7631,1.1245,-1.7333;3.1968,-2.5699,1.2056;3.1558,-.59,2.1071;4.8928,-1.2414,.9777;-4.6709,-.2962,-.4265;-2.5835,-3.8616,-.5813;-2.9903,.38,.953;-2.7638,-1.6216,-.2238;-3.6165,1.5995,1.2785;-.0445,3.9932,.5023;-.7866,-.5728,.6709;-1.7366,.0579,1.6487;-1.3445,-1.4204,-.2859;1.3953,-.9421,-.2843;2.9017,-.7421,-.2784;.5804,-.3256,.6694;-.5463,-1.9919,-1.2736;.8249,-1.7604,-1.2615;-3.5709,-.4738,.0779;3.3064,.734,-.5691;3.5524,-1.2879,1.0298;-3.3114,-2.9115,-.3388;-3.5374,2.5878,.1746;-2.1024,2.9104,-.1511;-4.7896,-3.0899,-.1182;-1.4745,2.3881,-1.2808;-1.334,3.7032,.7063;-.1325,2.6801,-1.5094;.5381,3.4839,-.5937;-1.9402,-.6195,2.4869;-1.3385,.9879,2.0463;.9899,.3414,1.4158;-.9815,-2.6168,-2.0394;1.4425,-2.2206,-2.0203;-4.5934,1.4027,1.4857;-4.0613,3.4756,.5375;-4.0517,2.2327,-.7241;-4.9731,-4.1571,-.0008;-5.3442,-2.7177,-.9814;-5.1454,-2.5505,.7607;-2.0284,1.7607,-1.9713;-1.7871,4.1227,1.6008;.3875,2.2879,-2.3746;1.5845,3.73,-.7405; 0.2079588 0.1103298 0.0834622 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= 1383 RedAO= T EigKep= 1.21D-06 NBF= 1383 NBsUse= 1377 1.00D-06 EigRej= 9.76D-07 NBFU= 1377 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= 1544 1544 1544 1544 1544 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1802.01114179820 -1802.06821596006 -0.057074161859 -1802.12523783768 -0.057021877625 -1802.12634379405 -0.001105956369 -1802.12643252499 -0.000088730936 -1802.12643783588 -0.000005310889 -1802.12643986045 -0.000002024576 -1802.12643992680 -0.000000066349 -1802.12643994797 -0.000000021173 -1802.12643994809 -0.000000000113 -1802.12643994902 -0.000000000938 -1802.12643994878 0.000000000246 -1802.12643995 12 1.795086936595e+03 -1.151443145609e+04 4.277115540618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410589850 LenY= 1408107650 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. PT48590.300S 2024-08-23T09:31:57.000 -24.74046 -24.74014 -24.73779 -24.73763 -24.73742 -24.73724 -24.71940 -19.11748 -19.11496 -14.38651 -14.37997 -14.35271 -14.31734 -10.45681 -10.45671 -10.33400 -10.32351 -10.30236 -10.23696 -10.22225 -10.21524 -10.20767 -10.20640 -10.20433 -10.20384 -10.19730 -10.19425 -10.19136 -10.19010 -10.18952 -10.18039 -10.17112 -1.34837 -1.34237 -1.26389 -1.25690 -1.25657 -1.25359 -1.25114 -1.09013 -1.06320 -1.00726 -0.96626 -0.94717 -0.89037 -0.86327 -0.84385 -0.81277 -0.78769 -0.77520 -0.77067 -0.74692 -0.74461 -0.71372 -0.69687 -0.69427 -0.65619 -0.64955 -0.63967 -0.63529 -0.63256 -0.62515 -0.62163 -0.60999 -0.60940 -0.60552 -0.58290 -0.57451 -0.56401 -0.54177 -0.52349 -0.51884 -0.50947 -0.50521 -0.50320 -0.49931 -0.49814 -0.49563 -0.49292 -0.48854 -0.48080 -0.47688 -0.47062 -0.46556 -0.46156 -0.45999 -0.45646 -0.45389 -0.45151 -0.45088 -0.44703 -0.44487 -0.43996 -0.43809 -0.43311 -0.42503 -0.42042 -0.41399 -0.40967 -0.40405 -0.40349 -0.40034 -0.39615 -0.38725 -0.38157 -0.37392 -0.36885 -0.36008 -0.31865 -0.30645 -0.29573 -0.28993 -0.28585 -0.27302 -0.26952 -0.26398 -0.25944 -0.25527 -0.04797 -0.03962 -0.03059 -0.02785 -0.02157 -0.00156 0.00286 0.01106 0.01518 0.01799 0.02120 0.02685 0.02945 0.03302 0.03495 0.04135 0.04678 0.04859 0.05043 0.05211 0.05959 0.06358 0.06506 0.06971 0.07070 0.07331 0.07626 0.08048 0.08312 0.08442 0.08999 0.09321 0.09472 0.09913 0.10231 0.10298 0.10790 0.10852 0.11136 0.11678 0.12046 0.12362 0.12667 0.12854 0.13117 0.13224 0.13381 0.13985 0.14088 0.14350 0.14689 0.14727 0.15270 0.15362 0.15794 0.16064 0.16218 0.16391 0.16780 0.16845 0.17105 0.17338 0.17774 0.17942 0.18028 0.18160 0.18695 0.18806 0.19159 0.19303 0.19426 0.19535 0.19621 0.19838 0.20131 0.20332 0.20439 0.20658 0.21089 0.21309 0.21545 0.21624 0.21871 0.22220 0.22296 0.22479 0.22753 0.22820 0.23269 0.23620 0.23903 0.24081 0.24307 0.24319 0.24709 0.24997 0.25096 0.25312 0.25424 0.25646 0.25890 0.26077 0.26284 0.26348 0.26994 0.27250 0.27352 0.27657 0.27756 0.27980 0.28499 0.28645 0.29185 0.29332 0.29593 0.29911 0.30387 0.30468 0.30607 0.30880 0.31092 0.31381 0.31583 0.31790 0.32126 0.32193 0.32590 0.32898 0.33056 0.33261 0.33321 0.33750 0.34041 0.34313 0.34466 0.34517 0.34931 0.35386 0.35487 0.35808 0.35850 0.36256 0.36580 0.37003 0.37198 0.37267 0.37665 0.37740 0.38352 0.38530 0.39051 0.39149 0.39620 0.39812 0.40146 0.40227 0.40721 0.40971 0.41552 0.41748 0.42071 0.42573 0.42709 0.42834 0.43552 0.43671 0.44130 0.44199 0.44606 0.44835 0.45035 0.45454 0.45589 0.46400 0.46741 0.46890 0.47240 0.47558 0.47671 0.48258 0.48553 0.48688 0.49104 0.49317 0.49935 0.50090 0.50516 0.50977 0.51442 0.51855 0.52015 0.52514 0.52685 0.53096 0.53381 0.53813 0.54317 0.54519 0.54862 0.55099 0.55375 0.55692 0.55845 0.56304 0.56337 0.56670 0.57166 0.57497 0.57743 0.58011 0.58132 0.58481 0.58690 0.59280 0.59598 0.59681 0.59967 0.60205 0.60337 0.60830 0.61244 0.61406 0.61896 0.62049 0.62317 0.62651 0.63242 0.63416 0.63824 0.64187 0.64507 0.64686 0.65255 0.65714 0.66178 0.66375 0.66919 0.67089 0.67222 0.67475 0.68112 0.68410 0.68560 0.69073 0.69481 0.70117 0.70406 0.70598 0.70772 0.70986 0.71684 0.71858 0.72038 0.72597 0.73057 0.73446 0.73545 0.74139 0.74521 0.75038 0.75485 0.75589 0.76198 0.76315 0.76456 0.77292 0.77578 0.77955 0.78598 0.78785 0.79023 0.79115 0.79729 0.79808 0.80470 0.80817 0.81003 0.81220 0.81586 0.82362 0.82822 0.83321 0.83570 0.83881 0.84140 0.84552 0.85160 0.85502 0.85648 0.86398 0.86879 0.87343 0.87513 0.87965 0.88373 0.89177 0.89825 0.90366 0.90867 0.91562 0.92244 0.92444 0.92823 0.93140 0.93383 0.94250 0.94818 0.95171 0.95627 0.96394 0.96549 0.97463 0.98258 0.98409 0.99168 0.99829 1.00411 1.00790 1.01148 1.02104 1.02812 1.03077 1.03447 1.03596 1.04552 1.04711 1.05407 1.05474 1.06332 1.06491 1.07394 1.07613 1.08134 1.09087 1.09224 1.09845 1.10511 1.10667 1.11185 1.11832 1.11894 1.12545 1.13072 1.13153 1.13669 1.14468 1.14671 1.15346 1.15891 1.16429 1.16628 1.17080 1.17187 1.17584 1.18011 1.18299 1.18527 1.19127 1.19428 1.19770 1.20209 1.20621 1.20988 1.21470 1.21880 1.22253 1.22637 1.22669 1.22942 1.23410 1.24268 1.24440 1.24796 1.24873 1.25137 1.25816 1.26086 1.26365 1.26384 1.26783 1.27110 1.27600 1.27875 1.28165 1.28861 1.29296 1.29622 1.29933 1.30193 1.30719 1.30798 1.31619 1.31708 1.32247 1.32545 1.32939 1.33412 1.33599 1.33790 1.34334 1.34408 1.34633 1.35111 1.35622 1.35843 1.36190 1.36548 1.36912 1.36991 1.37590 1.38056 1.38552 1.38949 1.39198 1.39754 1.39959 1.40152 1.40391 1.41211 1.41875 1.42050 1.42421 1.42592 1.43125 1.43299 1.43972 1.44478 1.44633 1.44753 1.45081 1.45631 1.46092 1.46464 1.46884 1.47306 1.47719 1.47901 1.48172 1.48409 1.48849 1.49294 1.49498 1.50022 1.50338 1.50700 1.51619 1.51693 1.52302 1.52658 1.52926 1.53190 1.53863 1.54523 1.55036 1.55669 1.55973 1.56491 1.57100 1.57409 1.57842 1.58332 1.58712 1.59442 1.59751 1.59820 1.60306 1.60730 1.61065 1.62037 1.62288 1.62931 1.63393 1.63454 1.63865 1.64456 1.64755 1.65844 1.66013 1.66496 1.66877 1.67780 1.68511 1.69061 1.69838 1.70229 1.70459 1.70687 1.71124 1.71766 1.71854 1.72412 1.73211 1.73347 1.73837 1.74393 1.74936 1.75255 1.76399 1.76828 1.77057 1.77398 1.78479 1.79334 1.79887 1.80695 1.81072 1.81803 1.82407 1.83162 1.83490 1.83909 1.85264 1.85324 1.85655 1.86052 1.87095 1.88156 1.88451 1.88893 1.89634 1.90288 1.90928 1.91822 1.92126 1.92549 1.92972 1.93784 1.94085 1.94563 1.95288 1.96116 1.96689 1.96798 1.97888 1.98264 1.99320 1.99379 2.00604 2.00915 2.01771 2.02393 2.02632 2.03104 2.04596 2.05151 2.05507 2.06163 2.06880 2.08014 2.08167 2.09122 2.09531 2.10028 2.10858 2.11467 2.12154 2.13307 2.13818 2.14301 2.15186 2.16088 2.16597 2.17028 2.17791 2.18459 2.19022 2.19841 2.20475 2.21537 2.22790 2.23434 2.24635 2.25644 2.26573 2.27235 2.27639 2.28390 2.29206 2.30686 2.30804 2.31395 2.32596 2.33324 2.33609 2.34609 2.34849 2.35925 2.36511 2.37869 2.39120 2.40332 2.40806 2.42458 2.43400 2.43419 2.45019 2.45124 2.45638 2.46448 2.47406 2.48635 2.49217 2.50175 2.51312 2.52355 2.54081 2.54419 2.55556 2.56733 2.57325 2.58251 2.58672 2.59965 2.60308 2.61072 2.62032 2.63955 2.64273 2.65625 2.66329 2.66966 2.67631 2.69384 2.70575 2.71251 2.72249 2.73833 2.74886 2.75253 2.76042 2.77910 2.78449 2.79852 2.80036 2.81079 2.81421 2.82534 2.83505 2.83863 2.84501 2.85925 2.86450 2.86596 2.87240 2.88069 2.89282 2.89433 2.90296 2.91199 2.91579 2.91808 2.92538 2.92762 2.93675 2.94459 2.94629 2.95284 2.95526 2.96622 2.97233 2.98463 2.98576 2.99777 3.00011 3.00736 3.01308 3.01982 3.02373 3.03093 3.03658 3.04339 3.04471 3.05031 3.06618 3.06895 3.08015 3.08703 3.09325 3.10373 3.11359 3.11892 3.12024 3.12714 3.13437 3.13702 3.15000 3.15364 3.15721 3.16264 3.16813 3.17014 3.17512 3.19054 3.19550 3.20473 3.20914 3.21368 3.21664 3.22634 3.23171 3.24017 3.24689 3.25258 3.25325 3.26195 3.26853 3.28065 3.28899 3.29257 3.30162 3.30643 3.31236 3.32090 3.32452 3.32928 3.33318 3.33662 3.34938 3.35626 3.36422 3.36537 3.37832 3.38093 3.38773 3.39376 3.39764 3.40261 3.40966 3.41211 3.42147 3.43021 3.43325 3.44105 3.45484 3.46298 3.46976 3.48292 3.48713 3.49143 3.49596 3.50113 3.50759 3.51531 3.52571 3.53739 3.54678 3.55471 3.56365 3.56663 3.57072 3.57668 3.58814 3.59176 3.59377 3.60412 3.60911 3.61742 3.62408 3.63222 3.64179 3.64967 3.65546 3.66103 3.67188 3.67769 3.68496 3.68703 3.69594 3.70275 3.70731 3.71184 3.71939 3.72442 3.73668 3.74230 3.75517 3.75736 3.76367 3.77354 3.77978 3.79111 3.80473 3.81268 3.81866 3.82327 3.83632 3.83890 3.84841 3.86485 3.87498 3.88530 3.90300 3.90467 3.91799 3.91957 3.93104 3.94441 3.96193 3.97671 3.98185 3.98515 4.00625 4.02284 4.02828 4.04623 4.04791 4.06649 4.07365 4.08466 4.10527 4.11584 4.12290 4.12803 4.13277 4.14667 4.15279 4.16019 4.17221 4.17986 4.18751 4.20212 4.20461 4.21453 4.23292 4.24339 4.25522 4.26980 4.27543 4.28787 4.28939 4.29992 4.30855 4.32066 4.32190 4.32456 4.33402 4.34484 4.35029 4.35375 4.36313 4.36768 4.37486 4.38004 4.38591 4.40526 4.41197 4.42662 4.43330 4.44361 4.45047 4.45979 4.46590 4.46824 4.47615 4.48475 4.49111 4.50839 4.51286 4.52562 4.53245 4.53811 4.54283 4.54408 4.55771 4.57179 4.57498 4.58536 4.58927 4.60007 4.60495 4.61522 4.63189 4.63961 4.64506 4.65763 4.66590 4.67122 4.67767 4.68201 4.69453 4.70040 4.70404 4.70778 4.71593 4.72464 4.72798 4.72959 4.73362 4.74288 4.74730 4.74843 4.75538 4.75876 4.76575 4.76801 4.77566 4.77802 4.78426 4.80300 4.81138 4.81955 4.82659 4.83858 4.84363 4.85842 4.86261 4.86635 4.87317 4.87676 4.88562 4.88949 4.89387 4.90453 4.91437 4.92599 4.93334 4.94071 4.94977 4.95392 4.96405 4.96924 4.97586 4.98320 4.99658 5.00158 5.00599 5.02184 5.02957 5.04194 5.04720 5.05484 5.09524 5.11863 5.12974 5.14395 5.14643 5.17114 5.18309 5.19347 5.20069 5.21443 5.22712 5.23171 5.24475 5.24880 5.26304 5.27405 5.29883 5.31326 5.33677 5.35827 5.38400 5.42818 5.44000 5.46599 5.49757 5.52243 5.56780 5.57490 5.59719 5.61570 5.66336 5.66590 5.68639 5.70781 5.72431 5.74144 5.75083 5.77537 5.80159 5.82305 5.82524 5.85408 5.86809 5.87575 5.89201 5.92639 5.94198 5.96191 6.02071 6.05729 6.06102 6.07088 6.13580 6.15234 6.19873 6.23359 6.29468 6.32743 6.34591 6.40550 6.42765 6.44200 6.46725 6.48271 6.50243 6.50803 6.51705 6.52691 6.53743 6.54456 6.56270 6.56567 6.56882 6.57557 6.57830 6.58340 6.58718 6.58826 6.59668 6.60057 6.60174 6.61883 6.62499 6.63265 6.63437 6.63644 6.65219 6.66088 6.66677 6.67731 6.68145 6.71259 6.72077 6.72777 6.73275 6.73638 6.74821 6.76565 6.77227 6.77386 6.80455 6.80899 6.81710 6.83328 6.84365 6.84916 6.85620 6.86827 6.88797 6.88988 6.89508 6.91631 6.94384 6.95583 6.97248 6.97888 6.98363 6.99601 7.01316 7.07480 7.09055 7.13400 7.13744 7.14350 7.15035 7.17757 7.18788 7.19250 7.20057 7.23755 7.24520 7.27204 7.27727 7.28317 7.31136 7.31247 7.31377 7.31870 7.34264 7.34927 7.35969 7.36646 7.37199 7.37525 7.37624 7.39655 7.40064 7.42655 7.42954 7.44048 7.44163 7.45306 7.46040 7.47440 7.49269 7.49856 7.51128 7.51426 7.51977 7.52735 7.53433 7.54455 7.54541 7.55707 7.55777 7.58083 7.59285 7.61878 7.62915 7.65118 7.66184 7.68388 7.69392 7.70153 7.70559 7.71592 7.73310 7.74677 7.75721 7.78115 7.78798 7.84056 7.85277 7.85991 7.86961 7.87986 7.88698 7.89810 7.91972 7.95594 7.96562 7.97326 7.97557 7.99353 8.02498 8.05288 8.06679 8.07033 8.09307 8.09562 8.10005 8.12012 8.13129 8.13838 8.15038 8.16389 8.17834 8.20092 8.26394 8.31109 8.32989 8.34690 8.35524 8.36972 8.37154 8.41240 8.42064 8.42398 8.47466 8.54455 8.64162 8.76429 8.81887 8.90836 9.01208 9.01964 9.11857 9.12992 9.15289 9.24978 9.40726 10.31772 10.40072 10.50642 10.51339 10.56785 10.60343 10.60645 10.64123 10.67822 10.70330 10.75287 10.88998 11.08716 11.14884 11.21994 11.27456 11.32633 11.47269 11.56226 11.89118 14.41852 14.46131 14.47799 14.49555 14.67372 14.69415 14.83715 14.86989 15.08121 15.10862 19.26624 19.28786 19.29825 19.31563 19.32031 19.32539 19.33328 19.33547 19.34291 19.34533 19.34958 19.35577 19.36395 19.36942 19.38450 19.38756 19.39732 19.40862 19.41910 19.43093 19.43785 19.45518 19.46199 19.46538 19.47188 19.48582 19.51131 19.54941 19.61561 19.63705 19.74120 19.85517 19.86993 19.87813 19.88096 24.17506 24.26550 24.37218 24.39771 24.41712 24.43389 24.47789 24.51668 24.91491 24.97910 25.02248 25.06330 25.20979 25.21734 25.38501 25.41567 25.43238 25.68672 25.80551 35.94762 36.09991 36.16309 36.31020 50.44984 50.49067 66.98608 67.03168 67.03663 67.05363 67.06473 67.07040 67.08623 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 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.601569 -0.454916 -0.412787 -0.441403 -0.479638 -0.451946 -0.460697 -0.823684 -0.796060 -0.064980 -0.899512 -0.873546 -1.038552 0.608020 0.031607 0.047039 0.325973 -0.322339 -0.484113 0.068000 -0.334015 1.092469 1.631016 1.759123 0.793971 -0.029812 0.604967 -0.425916 0.142898 -0.177161 -0.095140 -0.042929 0.187558 0.160901 0.164244 0.161474 0.164681 0.248046 0.155247 0.162337 0.172680 0.197311 0.191414 0.157106 0.160282 0.145130 0.177225 -0.00000 -4.0233 1.5982 0.7999 4.4024 -185.1120 -207.4080 -173.9764 -7.2493 -10.9461 -4.7689 3.7201 -18.5758 14.8557 -7.2493 -10.9461 -4.7689 45.7453 -5.8899 2.8610 20.4767 15.1266 47.1500 26.3855 -17.7733 -6.0246 2.0702 -9305.0346 -5750.0391 -1199.2638 53.4841 -173.9825 -246.3693 -113.0981 17.3050 -18.0018 -2172.3604 -1701.4781 -1034.0688 -6.7761 -86.4409 -2.3761 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES14 ALCAMI 2024-08-23T00:00:00.000 0 Single Point PyrifluquinazonCONF40 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1802.1264399 RMSD=2.413e-09 Dipole=-1.6107673,-0.548588,-0.3231576 Quadrupole=3.2923241,-13.9946065,10.7022823,4.3710839,8.1489847,-4.6807775 PG=C01 [X(C19H15F7N4O2)] 0 3.4454913249 1.2716967124 1.3248495717 0 4.4787657025 -1.1040992617 0.6291976043 0 2.6858593224 -1.6808127219 -0.452941939 0 2.6006042425 -1.3029907999 1.6890511635 0 3.1822570447 2.4558827452 -1.1405953009 0 3.0490971065 0.5078615355 -2.1007517055 0 4.8190119634 1.047547058 -0.9635752296 0 -4.7698309184 0.4828950319 0.4735733341 0 -2.5259328052 3.9465486007 0.7215916269 0 -3.1278995915 -0.2247026885 -0.9364186511 0 -2.80697714 1.7284392361 0.2983787024 0 -3.8091687247 -1.4049981535 -1.2943001095 0 -0.3426941698 -3.9762019864 -0.6133327487 0 -0.8828112232 0.6210576328 -0.6401547254 0 -1.8648373265 0.0626681913 -1.6302520042 0 -1.3977406114 1.4630803456 0.3452321321 0 1.3181692421 0.8647233966 0.3114708556 0 2.8141842705 0.5988293154 0.2898415773 0 0.4719617418 0.3138446729 -0.6549066162 0 -0.5698920163 1.9688095068 1.3444027587 0 0.7896605511 1.6775269107 1.3164176364 0 -3.6656088248 0.6270201304 -0.0324245794 0 3.1547202661 -0.9018296965 0.5335895425 0 3.4817533264 1.1546535861 -1.0056375094 0 -3.2963520902 3.0372512252 0.4555328102 0 -3.768244795 -2.4287257724 -0.2210057205 0 -2.3472525749 -2.8240094004 0.0855600057 0 -4.7663755386 3.2871678567 0.2499118438 0 -1.6909923511 -2.3643042702 1.226374548 0 -1.6190991479 -3.6236346263 -0.8001096946 0 -0.3620672294 -2.7219414762 1.4373772757 0 0.2675870684 -3.5264257064 0.4936979869 0 -2.0425304683 0.7734554086 -2.4464933331 0 -1.5103056708 -0.8714731301 -2.0580853279 0 0.8476127915 -0.3476294265 -1.4236665135 0 -0.9730347231 2.5888482193 2.1313302241 0 1.4308925208 2.0868893582 2.0846927778 0 -4.7774573905 -1.1592014621 -1.4891518088 0 -4.3327434931 -3.2811960163 -0.6069827899 0 -4.2616172276 -2.0785952584 0.6912791025 0 -4.9030047139 4.3644764691 0.1657268143 0 -5.3323967219 2.9138578614 1.1051904195 0 -5.1501473054 2.7908124678 -0.6424271593 0 -2.2130391362 -1.7342210745 1.9388688869 0 -2.0949569687 -3.9955017867 -1.7038520265 0 0.1791663561 -2.3793277815 2.3105571741 0 1.3027857584 -3.8227580852 0.626230283