Gaussian 16 GINC-CIBELES24 APULGAR Optimization Cyfluthrin CONF22 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4089,-.6682,-1.61;-4.4129,-1.1264,.4127;3.5015,-3.0858,.6609;1.0858,2.5883,-.1694;1.295,2.4451,2.0465;1.5012,-2.4166,-1.0206;3.085,3.0128,-2.757;-1.8093,3.4069,.2673;-1.7328,1.9237,.0551;-.8808,2.5833,1.1344;-2.9969,4.0015,.9872;-1.2865,4.31,-.8256;-2.7936,1.002,.4766;.5895,2.5428,1.0751;-3.1462,-.109,-.1596;2.4749,2.3267,-.3118;2.7859,.8685,-.0774;2.7973,2.7145,-1.6861;1.9972,-.1053,-.681;3.8239,.5024,.7647;2.2434,-1.4406,-.4275;4.0868,-.8374,1.0097;3.2863,-1.7914,.4205;.4066,-2.909,-.3588;-.1026,-2.3493,.805;-.2004,-4.0168,-.9374;-1.2318,-2.9125,1.3861;-1.3246,-4.566,-.3431;-1.8483,-4.0177,.8209;-1.1912,1.6293,-.8357;-1.2288,2.4426,2.1514;-2.7492,4.9976,1.3582;-3.8441,4.1029,.3065;-3.323,3.4108,1.8426;-2.123,4.6503,-1.4387;-.8082,5.1965,-.4051;-.5778,3.8252,-1.4921;-3.3333,1.2325,1.3874;3.0726,2.9554,.356;1.1827,.1585,-1.3457;4.433,1.2606,1.2396;4.894,-1.136,1.6655;.3546,-1.4822,1.2643;.2087,-4.4432,-1.8449;-1.6294,-2.4733,2.2919;-1.793,-5.4308,-.7955;-2.7271,-4.4489,1.2816; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499508/Gau-19934.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499508/" 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 Cyfluthrin CONF22 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 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7204 1.7226 1.3339 1.3406 1.4206 1.2046 1.362 1.3706 1.1483 1.5003 1.514 1.5107 1.5111 1.5251 1.4671 1.0833 1.4721 1.0841 1.0914 1.0915 1.0895 1.0915 1.0915 1.087 1.3279 1.0836 1.5093 1.464 1.0948 1.3909 1.3859 1.3813 1.0839 1.3872 1.0823 1.3892 1.3777 1.082 1.3882 1.3894 1.3893 1.0825 1.3852 1.083 1.3861 1.0824 1.3891 1.0825 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.6668 118.8387 119.7701 118.0941 115.0441 121.8147 112.4233 122.9334 114.2307 118.1885 114.8428 115.2775 127.1885 114.2698 121.1724 115.3691 110.7807 110.0407 110.4636 113.3347 107.6598 107.2077 107.9209 109.1109 110.9949 113.7327 107.3963 107.1203 108.2299 125.4489 117.9039 116.6439 122.3143 113.9682 123.6947 113.7807 124.1957 122.0232 111.3374 105.1113 111.5264 110.8758 110.3403 107.4721 119.485 120.2602 120.2261 119.7481 121.4498 118.8007 120.2909 120.2011 119.5075 121.0464 119.5999 119.3345 118.8939 120.9885 120.1084 118.4335 120.0724 121.4939 123.5668 115.7412 120.6846 119.0361 121.5837 119.3785 119.4811 119.8582 120.6606 120.9466 118.9569 120.0964 120.5915 119.2495 120.159 119.2599 120.357 120.3831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 7 7 18 18 16 16 1 1 -1 -2 181.3774 estimate D2E/DX2|estimate D2E/DX2 178.769 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 8.6303 -169.6923 71.5085 -168.3753 -52.2187 -93.4254 88.1805 9.0582 -171.9315 2.2214 150.3723 -141.2429 6.9081 -140.8079 5.3554 0.9444 147.1077 160.4882 -80.775 40.4675 91.1816 -150.0816 -28.8391 -54.1323 64.6045 -174.153 97.8375 -144.0055 -21.6784 169.1796 -72.6635 49.6636 -48.1742 69.9828 -167.6902 128.7385 -9.4875 -12.7043 -150.9302 145.8833 -34.8031 -143.2462 36.0673 -1.966 177.3476 -38.6362 143.0677 34.326 -143.9701 174.2476 -4.0485 0.0033 -179.7582 -179.318 0.9205 46.2153 -131.8434 -70.4338 111.5075 170.6136 -7.4452 -177.4023 2.1609 0.6571 -179.7798 178.2109 -1.5313 0.1667 -179.5755 -178.9556 -0.5573 1.4697 179.868 -1.072 -179.9714 178.6719 -0.2275 -2.0853 178.0519 179.4929 -0.3699 -178.6785 1.1821 0.2309 -179.9085 178.9253 -0.6062 -0.0381 -179.5696 -179.086 1.0209 -0.0448 -179.938 0.0504 -179.8264 179.5925 -0.2843 0.1171 -179.8342 -179.9906 0.058 0.0203 179.9773 179.8957 -0.1473 -0.1049 179.938 179.846 -0.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 791 A 762 A 1222 791 3142.1884299253 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= 762 RedAO= T EigKep= 1.09D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.31D-07 NBFU= 760 Berny optimization. local minimum Step number 78 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00002 0.00003 0.00031 0.00110 0.00198 0.00356 0.00745 0.00898 0.00984 0.01181 0.01554 0.01747 0.01900 0.01954 0.02000 0.02136 0.02169 0.02228 0.02234 0.02245 0.02253 0.02260 0.02269 0.02279 0.02298 0.02312 0.02360 0.02374 0.02446 0.02573 0.02837 0.02905 0.03098 0.03850 0.04397 0.04836 0.05128 0.05466 0.05537 0.05845 0.05978 0.06374 0.07438 0.07954 0.08459 0.09659 0.10036 0.10560 0.11527 0.13739 0.14310 0.14654 0.15008 0.15583 0.15696 0.15871 0.15908 0.15970 0.15981 0.16015 0.16050 0.16188 0.16286 0.16814 0.17061 0.17606 0.18617 0.19584 0.20188 0.20205 0.21345 0.22018 0.22045 0.22198 0.22289 0.22984 0.23370 0.23872 0.24310 0.24827 0.25026 0.25868 0.26749 0.27290 0.27815 0.29544 0.30669 0.31576 0.31789 0.32031 0.32569 0.33626 0.34059 0.34449 0.34587 0.34663 0.34705 0.34817 0.35146 0.35300 0.35445 0.35575 0.35631 0.35658 0.35689 0.35700 0.35729 0.35767 0.35776 0.35981 0.37065 0.37633 0.38564 0.40190 0.41657 0.42521 0.43161 0.44308 0.46107 0.46999 0.47521 0.47656 0.47927 0.48650 0.48940 0.49361 0.50137 0.55505 0.58923 0.59783 0.70408 0.99535 1.06843 1.34076 -2.58174662e-04 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 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 3.30192 3.31224 2.55646 2.56747 2.73309 2.29438 2.60433 2.63090 2.17663 2.85824 2.89391 2.86903 2.86678 2.90921 2.77841 2.04506 2.78644 2.04650 2.06765 2.06857 2.06188 2.06823 2.06896 2.05703 2.51728 2.04851 2.86741 2.77379 2.06473 2.63728 2.63308 2.62090 2.04737 2.63300 2.04755 2.63465 2.61406 2.04673 2.63260 2.63346 2.63748 2.04533 2.62925 2.04817 2.63124 2.04902 2.63829 2.04940 2.04733 2.03408 2.07169 2.09356 2.05447 2.01234 2.11265 1.96985 2.14426 1.99063 2.07698 1.98340 2.01698 2.20031 2.00283 2.11410 2.02957 1.93386 1.91515 1.91939 1.97415 1.88426 1.88056 1.88781 1.90406 1.92604 1.97067 1.88190 1.88757 1.89122 2.19132 2.05926 2.03254 2.13479 1.98122 2.16691 1.98536 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-0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00008 -0.00006 -0.00000 0.00001 0.00009 0.00006 0.00002 -0.00001 -0.00002 -0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 3.30192 3.31224 2.55646 2.56748 2.73310 2.29438 2.60434 2.63092 2.17663 2.85824 2.89389 2.86905 2.86677 2.90923 2.77842 2.04506 2.78644 2.04650 2.06765 2.06857 2.06188 2.06823 2.06896 2.05703 2.51728 2.04851 2.86742 2.77379 2.06473 2.63728 2.63307 2.62091 2.04737 2.63300 2.04755 2.63465 2.61406 2.04673 2.63260 2.63346 2.63748 2.04532 2.62926 2.04817 2.63125 2.04902 2.63829 2.04941 2.04733 2.03406 2.07168 2.09353 2.05449 2.01233 2.11264 1.96987 2.14426 1.99063 2.07697 1.98342 2.01698 2.20032 2.00282 2.11413 2.02956 1.93384 1.91515 1.91939 1.97414 1.88426 1.88056 1.88781 1.90406 1.92604 1.97067 1.88190 1.88758 1.89122 2.19132 2.05926 2.03255 2.13478 1.98124 2.16690 1.98536 2.17135 2.12634 1.93182 1.83609 1.92276 1.95793 1.92710 1.88572 2.08042 2.10173 2.10027 2.09183 2.11906 2.07185 2.09620 2.09795 2.08894 2.11382 2.09066 2.07813 2.07384 2.12312 2.08600 2.06992 2.08752 2.12571 2.15395 2.01542 2.11381 2.07458 2.11004 2.09854 2.08152 2.08106 2.12060 2.10837 2.07725 2.09755 2.10324 2.08283 2.09711 2.08485 2.09931 2.09899 3.15956 3.11727 0.12036 -2.99766 1.36495 -2.79969 -0.77137 -1.47340 1.70473 0.00630 -3.13803 0.05482 2.64323 -2.45884 0.12957 -2.45068 0.08089 0.02465 2.55623 2.78195 -1.43104 0.68160 1.57001 -2.64298 -0.53034 -0.95938 1.11081 -3.05973 1.60155 -2.61710 -0.49769 2.83838 -1.38027 0.73914 -0.95478 1.10977 -3.05401 2.27761 -0.15807 -0.18988 -2.62556 2.50921 -0.61997 -2.52667 0.62733 -0.07162 3.08239 -0.77135 2.39431 0.49040 -2.62712 2.96043 -0.15709 0.02069 -3.10186 -3.13315 0.02748 0.77955 -2.32023 -1.26541 1.91799 2.91335 -0.18644 -3.07606 0.03308 0.02376 3.13290 3.09681 -0.03030 -0.00250 -3.12961 -3.12954 -0.02423 0.04363 -3.13424 -0.01772 -3.13662 3.10947 -0.00943 -0.04164 3.10958 3.13574 0.00377 -3.11464 0.01723 0.00475 3.13663 3.13513 0.00163 -0.00358 -3.13708 -3.13808 0.00122 0.00085 3.14014 0.00433 -3.13035 3.13788 0.00320 0.00121 3.13811 -3.13803 -0.00113 -0.00234 -3.13391 3.13226 0.00068 -0.00047 3.13110 -3.13733 -0.00576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000086 0.000494 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.975886e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7473 1.7528 1.3528 1.3586 1.4463 1.2141 1.3782 1.3922 1.1518 1.5125 1.5314 1.5182 1.517 1.5395 1.4703 1.0822 1.4745 1.083 1.0942 1.0946 1.0911 1.0945 1.0948 1.0885 1.3321 1.084 1.5174 1.4678 1.0926 1.3956 1.3934 1.3869 1.0834 1.3933 1.0835 1.3942 1.3833 1.0831 1.3931 1.3936 1.3957 1.0823 1.3913 1.0838 1.3924 1.0843 1.3961 1.0845 1.0834 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.5442 118.6991 119.9522 117.7123 115.2987 121.046 112.8643 122.8571 114.0546 119.0024 113.6406 115.5644 126.0687 114.7537 121.129 116.2857 110.8019 109.73 109.9727 113.1104 107.9603 107.7481 108.1638 109.0946 110.3539 112.9109 107.8246 108.15 108.359 125.5535 117.987 116.4559 122.3147 113.5155 124.1549 113.7528 124.4094 121.8298 110.6855 105.2001 110.1663 112.1807 110.4149 108.044 119.199 120.4203 120.3371 119.8533 121.4131 118.7082 120.1031 120.2038 119.688 121.113 119.7864 119.068 118.8225 121.6456 119.5193 118.5981 119.6055 121.7941 123.4121 115.4751 121.1127 118.8646 120.8959 120.2379 119.2621 119.2362 121.5015 120.8003 119.0177 120.1809 120.5069 119.3373 120.1553 119.453 120.281 120.2634 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A81 7 18 16 1 -1 181.028 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 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3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 6.895 -171.7519 78.2101 -160.4067 -44.193 -84.4155 97.6791 0.3504 -179.8023 3.1418 151.4467 -140.8796 7.4253 -140.4144 4.6358 1.4126 146.4628 159.3909 -81.9959 39.0495 89.9515 -151.4354 -30.3899 -54.9728 63.6403 -175.3142 91.758 -149.9527 -28.5191 162.622 -79.0888 42.3448 -54.7084 63.5809 -174.9855 130.4974 -9.0566 -10.8788 -150.4329 143.7659 -35.522 -144.7677 35.9443 -4.1043 176.6077 -44.1977 137.1841 28.0939 -150.5243 169.6162 -9.002 1.1882 -177.7219 -179.5141 1.5758 44.6679 -132.9354 -72.4997 109.8971 166.9257 -10.6775 -176.2459 1.8962 1.3594 179.5015 177.4342 -1.737 -0.1416 -179.3128 -179.3072 -1.387 2.5006 -179.5792 -1.0149 -179.7154 178.1606 -0.5398 -2.387 178.1647 179.6647 0.2163 -178.4566 0.9863 0.2721 179.715 179.6339 0.0968 -0.2051 -179.7422 -179.8036 0.0662 0.0475 179.9173 0.249 -179.3556 179.7892 0.1847 0.0701 179.801 -179.7967 -0.0657 -0.1353 -179.5605 179.4646 0.0395 -0.0266 179.3986 -179.7553 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0598963540 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 0 416.1447031999997 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0.1572029 0.1447953 0.0886240 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= 786 783 785 786 786 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= 762 RedAO= T EigKep= 1.06D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 7.30D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 7.94395664e-01 -1.34976487e+00 -1.54249374e+00 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 17 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006258509 -0.004695371 -0.012344291 -0.011059476 -0.008324582 0.005282624 0.002716163 -0.013960000 0.002948111 -0.009226482 0.003309384 -0.010272635 0.010389263 -0.000863745 0.014260678 0.003755158 -0.003259468 -0.011654552 0.001941224 0.001826358 -0.007921084 -0.002892749 0.005889720 -0.002131521 -0.003351552 -0.006950962 -0.006311536 0.005154708 -0.000238558 0.007923094 -0.003334229 0.001494189 0.002972305 0.001436902 0.001624911 -0.003798292 0.000438233 0.003292568 0.003468943 -0.012710328 0.001362837 0.000022304 0.002686939 0.005526757 0.003422054 0.011728950 0.000405828 -0.002818928 0.000129711 -0.000240925 0.000375768 -0.000218676 0.000929953 0.003804147 -0.002545563 0.001609531 -0.003757164 0.003954259 0.002914251 0.002007315 0.002291744 0.005143620 0.002734627 0.004119597 -0.000391350 0.003647756 -0.000137886 0.008523074 -0.001326339 -0.006834731 -0.003725870 0.002724182 0.001677830 0.004740680 0.003376867 0.000976258 -0.002864690 -0.003946092 -0.002004080 0.001679506 0.004166926 -0.002205340 -0.003763684 -0.002408403 -0.003879945 -0.001889343 0.002707492 0.001056900 0.000439756 0.001101062 0.001568295 -0.000054360 -0.000241320 0.000994729 0.001887313 0.000370323 -0.001346606 -0.000035619 -0.001718322 -0.000154166 -0.001100269 0.000876890 -0.002024229 0.000437911 -0.000762578 0.000898889 0.001500006 0.001446996 0.002055154 -0.001673650 0.000586762 -0.000352836 0.000188206 -0.000093780 -0.002161580 -0.000297581 0.000663402 -0.000153835 -0.000094184 0.000422624 0.000230159 0.000927642 0.000632516 0.000317471 -0.001427467 0.000370694 0.001157699 0.000067599 -0.001088427 0.001332603 0.000813252 -0.000596843 -0.000649047 0.000817768 0.001106258 -0.000732670 -0.001119992 -0.000699521 -0.001291340 -0.000380951 0.000468905 0.014260678 0.004225791 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.23510227250 -2150.23510437767 -0.000002105172 -2150.23510436280 0.000000014874 -2150.23510440660 -0.000000043804 -2150.23510440725 -0.000000000651 -2150.23510440772 -0.000000000469 -2150.23510440753 0.000000000188 -2150.23510440779 -0.000000000257 -2150.23510440720 0.000000000588 -2150.23510441 9 2.143026312632e+03 -1.130873210465e+04 3.888735722837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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) PT694877.800S Tue Oct 8 11:42:38 2024 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 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.134305 0.232889 -0.153129 0.137754 -0.256105 -0.049098 -0.322318 0.567468 0.320647 -0.248124 -0.547397 -0.568953 -1.721141 -0.445920 0.630357 0.496745 0.556849 -0.440242 -0.298117 -0.205236 -0.144846 0.009134 0.145572 -0.521601 0.578148 -0.624430 -0.124950 -0.175215 -0.127192 0.195691 0.204213 0.168147 0.170954 0.149861 0.163654 0.168318 0.166796 0.192046 0.242927 0.188745 0.164375 0.177637 0.182056 0.157148 0.157445 0.159913 0.154218 -0.00000 -101.57070 -101.56995 -24.70716 -19.19325 -19.17676 -19.13261 -14.33753 -10.32605 -10.29506 -10.28849 -10.27717 -10.25588 -10.24450 -10.23652 -10.21180 -10.21162 -10.20417 -10.20278 -10.20176 -10.19870 -10.19831 -10.19640 -10.17821 -10.17786 -10.17692 -10.17499 -10.17015 -10.16388 -10.16071 -9.48539 -9.48450 -7.25020 -7.24938 -7.23999 -7.23978 -7.23910 -7.23891 -1.24576 -1.13451 -1.09442 -1.04608 -0.93775 -0.92314 -0.89800 -0.89071 -0.86099 -0.84210 -0.82196 -0.78362 -0.77466 -0.75936 -0.75420 -0.74162 -0.73346 -0.69561 -0.67356 -0.65862 -0.64380 -0.61730 -0.60830 -0.60299 -0.58644 -0.56769 -0.56474 -0.55352 -0.54610 -0.52982 -0.51188 -0.50792 -0.49949 -0.49216 -0.49142 -0.48755 -0.47607 -0.47100 -0.46465 -0.45747 -0.44500 -0.44196 -0.43961 -0.43435 -0.42994 -0.42534 -0.41950 -0.41443 -0.41146 -0.40424 -0.40159 -0.39583 -0.39068 -0.38656 -0.38198 -0.37848 -0.37628 -0.36789 -0.36683 -0.36150 -0.35176 -0.34708 -0.34622 -0.34099 -0.33736 -0.33455 -0.33091 -0.32109 -0.31086 -0.29228 -0.27636 -0.26594 -0.26188 -0.24566 -0.23768 -0.04637 -0.03793 -0.03449 -0.02085 -0.01576 -0.00938 -0.00699 -0.00314 0.00243 0.00890 0.01221 0.01396 0.01642 0.01992 0.02547 0.02966 0.03103 0.03398 0.03967 0.04140 0.04818 0.04978 0.05339 0.05398 0.05877 0.06287 0.06559 0.06885 0.07134 0.07787 0.07907 0.08286 0.08535 0.08676 0.09310 0.09480 0.09621 0.09832 0.10069 0.10386 0.10594 0.10805 0.11207 0.11438 0.11783 0.12023 0.12153 0.12450 0.12850 0.13025 0.13269 0.13762 0.13965 0.14183 0.14352 0.14436 0.14670 0.14908 0.15251 0.15429 0.15572 0.15909 0.15986 0.16524 0.16764 0.17008 0.17309 0.17669 0.17693 0.17905 0.18270 0.18587 0.18774 0.19037 0.19251 0.19572 0.19740 0.20072 0.20272 0.20367 0.20569 0.20852 0.20927 0.21105 0.21305 0.21465 0.21859 0.22014 0.22125 0.22425 0.22544 0.22876 0.23099 0.23294 0.23327 0.23534 0.23642 0.24015 0.24100 0.24378 0.24429 0.24985 0.25209 0.25480 0.25589 0.25685 0.25965 0.26256 0.26499 0.26632 0.26845 0.26957 0.27283 0.27336 0.27520 0.27896 0.28156 0.28478 0.28824 0.28935 0.28989 0.29343 0.29428 0.29803 0.30073 0.30391 0.30954 0.31268 0.31597 0.31824 0.31914 0.32082 0.32273 0.32831 0.33172 0.33727 0.33948 0.34095 0.34553 0.34987 0.35189 0.35499 0.35819 0.36002 0.36451 0.36850 0.37111 0.37600 0.37847 0.38291 0.38685 0.38819 0.39299 0.39598 0.40089 0.40473 0.40752 0.41066 0.41907 0.42656 0.43326 0.43871 0.44436 0.44773 0.45965 0.46224 0.47192 0.47571 0.48142 0.48524 0.49176 0.49584 0.50140 0.51064 0.51239 0.51814 0.52657 0.52975 0.53651 0.53790 0.54403 0.55014 0.55673 0.56245 0.56379 0.57066 0.57191 0.57701 0.58325 0.58480 0.59137 0.59771 0.60094 0.60437 0.60673 0.61222 0.61915 0.61958 0.62282 0.62880 0.63671 0.63864 0.64565 0.65080 0.65246 0.65912 0.66576 0.67022 0.67363 0.67784 0.68090 0.68220 0.68713 0.69145 0.69247 0.69455 0.70336 0.70442 0.70901 0.71271 0.71577 0.71927 0.72322 0.72350 0.72783 0.73083 0.73530 0.73783 0.74333 0.74664 0.75046 0.75530 0.75612 0.76744 0.76827 0.77456 0.77652 0.78005 0.78393 0.78711 0.79011 0.79508 0.80076 0.80988 0.81371 0.81822 0.82470 0.82952 0.83666 0.84114 0.84339 0.84636 0.84990 0.85654 0.86053 0.86856 0.87090 0.87828 0.88184 0.88917 0.89599 0.90376 0.90668 0.91038 0.91395 0.91954 0.92847 0.93378 0.94332 0.94656 0.95098 0.95458 0.95871 0.96186 0.97127 0.98081 0.98807 0.99192 1.00334 1.00478 1.00948 1.01618 1.01997 1.02536 1.03084 1.03846 1.04070 1.04977 1.05151 1.06581 1.06923 1.07424 1.08068 1.08595 1.09208 1.09329 1.10373 1.10879 1.11599 1.12378 1.12451 1.12933 1.14709 1.15397 1.16448 1.17244 1.18823 1.19288 1.19642 1.20621 1.21546 1.22741 1.24587 1.24987 1.25303 1.27144 1.27708 1.28304 1.29824 1.30775 1.31633 1.32357 1.32907 1.34434 1.35788 1.36853 1.37479 1.38690 1.39567 1.39610 1.42268 1.42537 1.43992 1.44876 1.45778 1.46034 1.47381 1.47700 1.48794 1.49165 1.50039 1.50470 1.50866 1.51276 1.51775 1.52310 1.52801 1.53100 1.53770 1.55293 1.55802 1.57065 1.57547 1.58062 1.58549 1.58889 1.59436 1.59718 1.60565 1.60903 1.61751 1.62609 1.63216 1.63510 1.64172 1.64648 1.65037 1.66728 1.66878 1.67233 1.67719 1.68502 1.69603 1.70373 1.71262 1.71734 1.72954 1.73218 1.73570 1.74733 1.75472 1.75605 1.76407 1.76715 1.77153 1.78985 1.79351 1.80123 1.81067 1.81578 1.82541 1.83326 1.84073 1.84303 1.84944 1.86328 1.86947 1.88099 1.89429 1.90586 1.91359 1.92262 1.92900 1.93159 1.93470 1.94197 1.94719 1.96153 1.96615 1.97538 1.97924 1.98476 1.99316 1.99595 2.00621 2.01213 2.01855 2.02749 2.02950 2.04263 2.05019 2.05455 2.06092 2.06793 2.07530 2.08138 2.09595 2.09957 2.10257 2.11168 2.12928 2.13935 2.14707 2.16349 2.16770 2.18628 2.19972 2.20641 2.21523 2.22718 2.23245 2.24285 2.25524 2.28019 2.28125 2.30263 2.32210 2.32280 2.33444 2.33851 2.35052 2.35304 2.35734 2.38028 2.40055 2.41051 2.41778 2.42708 2.44485 2.45201 2.46163 2.47516 2.48346 2.49015 2.50226 2.51522 2.53176 2.53340 2.54787 2.56234 2.56519 2.57669 2.58532 2.60906 2.62056 2.62660 2.63771 2.64251 2.65244 2.65390 2.66735 2.69128 2.69175 2.71115 2.72443 2.72620 2.73076 2.73634 2.74281 2.75355 2.75797 2.76217 2.76759 2.77558 2.78000 2.78941 2.79265 2.80346 2.80786 2.81542 2.82176 2.82600 2.82658 2.83819 2.84326 2.85027 2.85812 2.86976 2.88160 2.89037 2.89573 2.90254 2.90796 2.92660 2.93832 2.94143 2.94716 2.95546 2.96532 2.97267 2.97876 2.99219 3.00743 3.01843 3.03586 3.05427 3.06168 3.07686 3.08138 3.09920 3.10351 3.10748 3.11871 3.12624 3.14605 3.15265 3.15860 3.16945 3.17754 3.19001 3.19569 3.21362 3.22648 3.24195 3.26865 3.31347 3.32149 3.34448 3.35806 3.37222 3.39072 3.39600 3.41454 3.42080 3.45685 3.46213 3.52452 3.55576 3.56429 3.58203 3.59816 3.63842 3.64455 3.66815 3.69132 3.70174 3.72084 3.78201 3.78547 3.79126 3.80971 3.83108 3.84344 3.85579 3.88802 3.91002 3.96755 3.97086 3.98109 4.00254 4.01220 4.03846 4.07724 4.09180 4.10747 4.13772 4.16374 4.16728 4.17924 4.19193 4.22933 4.26230 4.30960 4.33382 4.53775 4.55821 4.63879 4.84693 4.84864 4.87907 5.11828 5.14009 5.16955 5.24364 5.41716 5.44459 5.64707 5.88105 5.89223 6.35071 6.46567 6.75513 9.79268 9.84389 23.53361 23.56280 23.65357 23.77446 23.79858 23.86905 23.88383 23.92085 23.95243 23.95544 23.96765 23.98667 23.99577 24.01381 24.04226 24.08140 24.08662 24.10207 24.16925 24.18473 24.20017 24.35412 25.95377 26.01833 26.14417 26.19539 26.60710 26.69246 35.87613 49.92725 49.99012 50.02320 66.81456 215.78998 215.84964 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 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.085140 0.173356 -0.164797 0.132427 -0.266425 -0.062504 -0.319225 0.577452 0.352085 -0.234565 -0.529839 -0.558435 -1.764424 -0.431986 0.739750 0.441280 0.829024 -0.436318 -0.264062 -0.686112 -0.154202 0.188473 0.139239 -0.507618 0.489668 -0.538095 -0.120895 -0.206398 -0.099239 0.200558 0.204716 0.169507 0.171939 0.151583 0.164906 0.165528 0.163552 0.195290 0.243788 0.193429 0.168736 0.180651 0.186874 0.158145 0.159826 0.161500 0.156723 -0.00000 -8.39057228e-01 -1.43479830e+00 -1.52455499e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1327 -3.6469 -3.8750 5.7327 -180.1778 -183.6139 -197.8558 6.5295 -9.1433 9.3197 7.0380 3.6019 -10.6400 6.5295 -9.1433 9.3197 49.0021 -69.6854 -32.5595 -91.1819 23.2744 -103.0005 -64.9080 52.4901 -0.3201 12.5709 -7391.9394 -7188.1009 -1632.1252 100.8457 -354.1031 -7.4497 222.3509 -157.7526 93.3649 -2464.1504 -1666.0070 -1550.0383 114.0452 -104.3172 199.7270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-CIBELES24 APULGAR Optimization Cyfluthrin CONF22 octanol EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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Optimization Cyfluthrin CONF22 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 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7473 1.7528 1.3528 1.3586 1.4463 1.2141 1.3782 1.3922 1.1518 1.5125 1.5314 1.5182 1.517 1.5395 1.4703 1.0822 1.4745 1.083 1.0942 1.0946 1.0911 1.0945 1.0948 1.0885 1.3321 1.084 1.5174 1.4678 1.0926 1.3956 1.3934 1.3869 1.0834 1.3933 1.0835 1.3942 1.3833 1.0831 1.3931 1.3936 1.3957 1.0823 1.3913 1.0838 1.3924 1.0843 1.3961 1.0845 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.5442 118.6991 119.9522 117.7123 115.2987 121.046 112.8643 122.8571 114.0546 119.0024 113.6406 115.5644 126.0687 114.7537 121.129 116.2857 110.8019 109.73 109.9727 113.1104 107.9603 107.7481 108.1638 109.0946 110.3539 112.9109 107.8246 108.15 108.359 125.5535 117.987 116.4559 122.3147 113.5155 124.1549 113.7528 124.4094 121.8298 110.6855 105.2001 110.1663 112.1807 110.4149 108.044 119.199 120.4203 120.3371 119.8533 121.4131 118.7082 120.1031 120.2038 119.688 121.113 119.7864 119.068 118.8225 121.6456 119.5193 118.5981 119.6055 121.7941 123.4121 115.4751 121.1127 118.8646 120.8959 120.2379 119.2621 119.2362 121.5015 120.8003 119.0177 120.1809 120.5069 119.3373 120.1553 119.453 120.281 120.2634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 7 7 18 18 16 16 1 1 -1 -2 181.028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6052 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 6.895 -171.7519 78.2101 -160.4067 -44.193 -84.4155 97.6791 0.3504 -179.8023 3.1418 151.4467 -140.8796 7.4253 -140.4144 4.6358 1.4126 146.4628 159.3909 -81.9959 39.0495 89.9515 -151.4354 -30.3899 -54.9728 63.6403 -175.3142 91.758 -149.9527 -28.5191 162.622 -79.0888 42.3448 -54.7084 63.5809 -174.9855 130.4974 -9.0566 -10.8788 -150.4329 143.7659 -35.522 -144.7677 35.9443 -4.1043 176.6077 -44.1977 137.1841 28.0939 -150.5243 169.6162 -9.002 1.1882 -177.7219 -179.5141 1.5758 44.6679 -132.9354 -72.4997 109.8971 166.9257 -10.6775 -176.2459 1.8962 1.3594 179.5015 177.4342 -1.737 -0.1416 -179.3128 -179.3072 -1.387 2.5006 -179.5792 -1.0149 -179.7154 178.1606 -0.5398 -2.387 178.1647 179.6647 0.2163 -178.4566 0.9863 0.2721 179.715 179.6339 0.0968 -0.2051 -179.7422 -179.8036 0.0662 0.0475 179.9173 0.249 -179.3556 179.7892 0.1847 0.0701 179.801 -179.7967 -0.0657 -0.1353 -179.5605 179.4646 0.0395 -0.0266 179.3986 -179.7553 -0.3301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00056 0.00162 0.00224 0.00251 0.00295 0.00347 0.00815 0.01524 0.01638 0.01679 0.01726 0.01758 0.01781 0.01800 0.01917 0.01934 0.01944 0.02048 0.02128 0.02194 0.02295 0.02333 0.02448 0.02545 0.02624 0.02779 0.02838 0.02868 0.02904 0.03057 0.03192 0.03286 0.03442 0.04146 0.04386 0.04474 0.04596 0.04713 0.05205 0.05946 0.06175 0.06435 0.06722 0.07079 0.07569 0.08495 0.10204 0.10654 0.10685 0.10782 0.11088 0.11139 0.11363 0.11493 0.11894 0.12101 0.12108 0.12216 0.12347 0.12349 0.12556 0.13318 0.13882 0.14290 0.14839 0.15990 0.16399 0.16663 0.17028 0.17310 0.17890 0.18174 0.18407 0.18760 0.18881 0.19324 0.19349 0.19534 0.20097 0.20731 0.21453 0.21796 0.22130 0.24019 0.24778 0.26137 0.26403 0.26766 0.27750 0.29257 0.29839 0.29991 0.30814 0.31027 0.31416 0.32010 0.32906 0.33011 0.33026 0.33477 0.33646 0.33728 0.34279 0.34858 0.35283 0.35468 0.35555 0.35653 0.35730 0.35827 0.35900 0.35939 0.36038 0.36090 0.36204 0.36244 0.36540 0.37401 0.39476 0.41241 0.42640 0.43141 0.44062 0.44180 0.45978 0.46664 0.46717 0.47311 0.49246 0.51629 0.52357 0.61823 0.81298 1.11440 1.25356 Angle between quadratic step and forces= 71.25 degrees. 1 2 3 0.03734231 0.00053728 0.00000013 0.00028032 0.00000040 0.00000040 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 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 3.30192 3.31224 2.55646 2.56747 2.73309 2.29438 2.60433 2.63090 2.17663 2.85824 2.89391 2.86903 2.86678 2.90921 2.77841 2.04506 2.78644 2.04650 2.06765 2.06857 2.06188 2.06823 2.06896 2.05703 2.51728 2.04851 2.86741 2.77379 2.06473 2.63728 2.63308 2.62090 2.04737 2.63300 2.04755 2.63465 2.61406 2.04673 2.63260 2.63346 2.63748 2.04533 2.62925 2.04817 2.63124 2.04902 2.63829 2.04940 2.04733 2.03408 2.07169 2.09356 2.05447 2.01234 2.11265 1.96985 2.14426 1.99063 2.07698 1.98340 2.01698 2.20031 2.00283 2.11410 2.02957 1.93386 1.91515 1.91939 1.97415 1.88426 1.88056 1.88781 1.90406 1.92604 1.97067 1.88190 1.88757 1.89122 2.19132 2.05926 2.03254 2.13479 1.98122 2.16691 1.98536 2.17135 2.12633 1.93183 1.83609 1.92276 1.95792 1.92710 1.88572 2.08041 2.10173 2.10028 2.09183 2.11906 2.07185 2.09619 2.09795 2.08895 2.11382 2.09067 2.07813 2.07384 2.12312 2.08601 2.06993 2.08751 2.12571 2.15395 2.01542 2.11381 2.07458 2.11003 2.09855 2.08152 2.08106 2.12060 2.10836 2.07725 2.09755 2.10324 2.08283 2.09711 2.08485 2.09930 2.09899 3.15953 3.11725 0.12034 -2.99764 1.36502 -2.79963 -0.77131 -1.47333 1.70482 0.00612 -3.13814 0.05483 2.64324 -2.45881 0.12960 -2.45069 0.08091 0.02465 2.55626 2.78190 -1.43110 0.68154 1.56995 -2.64305 -0.53040 -0.95946 1.11073 -3.05981 1.60148 -2.61717 -0.49775 2.83829 -1.38036 0.73906 -0.95484 1.10970 -3.05407 2.27761 -0.15807 -0.18987 -2.62555 2.50919 -0.61998 -2.52667 0.62735 -0.07163 3.08239 -0.77140 2.39431 0.49033 -2.62715 2.96036 -0.15711 0.02074 -3.10183 -3.13311 0.02750 0.77960 -2.32016 -1.26536 1.91807 2.91340 -0.18636 -3.07607 0.03310 0.02373 3.13289 3.09681 -0.03032 -0.00247 -3.12960 -3.12950 -0.02421 0.04364 -3.13425 -0.01771 -3.13662 3.10949 -0.00942 -0.04166 3.10956 3.13574 0.00378 -3.11465 0.01722 0.00475 3.13662 3.13520 0.00169 -0.00358 -3.13709 -3.13816 0.00116 0.00083 3.14015 0.00435 -3.13035 3.13791 0.00322 0.00122 3.13812 -3.13804 -0.00115 -0.00236 -3.13392 3.13225 0.00069 -0.00046 3.13110 -3.13732 -0.00576 -0.00007 -0.00019 0.00007 0.00014 0.00004 -0.00011 -0.00027 -0.00007 -0.00012 0.00017 -0.00004 0.00012 -0.00005 0.00006 0.00009 -0.00003 -0.00012 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00031 -0.00003 -0.00005 0.00006 0.00001 -0.00004 0.00015 0.00007 -0.00002 0.00001 -0.00001 -0.00007 0.00002 0.00000 -0.00024 -0.00004 -0.00005 0.00004 0.00009 -0.00000 0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00024 -0.00038 0.00024 -0.00010 0.00010 0.00001 -0.00015 0.00029 -0.00015 0.00013 -0.00004 -0.00012 -0.00023 0.00018 -0.00021 0.00018 0.00004 -0.00002 0.00003 0.00009 -0.00002 -0.00008 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00012 0.00016 -0.00005 0.00001 -0.00002 0.00001 -0.00016 0.00006 0.00009 0.00012 0.00006 -0.00007 -0.00006 -0.00006 0.00002 0.00005 -0.00010 0.00005 -0.00006 -0.00004 0.00010 -0.00004 -0.00000 0.00004 0.00016 -0.00018 0.00002 -0.00004 0.00005 -0.00001 0.00006 -0.00013 0.00006 -0.00022 0.00011 0.00011 -0.00000 -0.00002 0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00002 0.00001 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000086 0.171029 0.037438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.772325e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3126.7938887854 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 -0.0605547493 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.931283 0.000000 6.966857 8.431812 0.000000 4.947281 6.670453 6.245307 0.000000 6.202016 7.114147 6.314801 2.254701 0.000000 4.470507 6.415584 2.726832 5.088113 5.930771 0.000000 6.753673 9.214732 7.095328 3.321367 5.151611 6.021655 0.000000 4.556101 5.256480 8.531553 3.064171 3.703561 6.938802 5.782204 0.000000 3.183986 4.109637 7.404772 2.881335 3.710248 5.629567 5.713658 1.512513 0.000000 4.573104 5.238969 7.303273 2.370399 2.378772 6.045553 5.599855 1.531389 1.539488 0.000000 5.411629 5.367460 9.773502 4.512827 4.690789 8.219966 7.227343 1.518227 2.624067 2.576292 0.000000 5.173772 6.410925 9.036815 3.026013 4.239669 7.382143 4.933164 1.517032 2.592903 2.653822 2.529074 0.000000 2.730958 2.703593 7.671487 4.216997 4.705286 5.810901 7.041066 2.619622 1.470270 2.593565 3.070066 3.872608 0.000000 5.209303 6.333077 6.472435 1.358647 1.214135 5.563937 4.612879 2.679225 2.625122 1.474520 3.888248 3.183867 3.800352 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7.877745 6.803284 3.864656 3.405285 3.401486 2.152633 2.155806 1.083398 6.258538 6.850916 9.089227 8.288757 7.537304 9.051162 9.656181 8.653850 5.321982 9.264562 6.385375 9.205480 8.544163 4.297137 4.308734 2.483800 2.486929 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4269,.3624,1.6792;-4.5981,.4324,-.2889;3.1516,3.714,-.8076;1.5011,-2.2316,.1567;1.7189,-2.3017,-2.0864;1.2451,2.7938,.9112;3.6344,-2.4382,2.6939;-1.2168,-3.5918,-.2334;-1.3704,-2.0994,-.0417;-.4391,-2.6367,-1.1435;-2.3169,-4.3857,-.915;-.5156,-4.3751,.8602;-2.5844,-1.3661,-.4293;1.0137,-2.388,-1.1019;-3.11,-.3348,.2299;2.8779,-1.8031,.2679;2.9973,-.3118,.0147;3.2858,-2.1683,1.6298;2.0805,.5555,.6105;3.979,.182,-.842;2.1286,1.9122,.3267;4.0489,1.5472,-1.1116;3.1177,2.39,-.5319;-.009,2.9662,.3318;-.4262,2.2868,-.8106;-.8464,3.8758,.9748;-1.7084,2.5271,-1.3068;-2.1202,4.1057,.4646;-2.5582,3.4331,-.6778;-.8438,-1.7088,.8193;-.8111,-2.574,-2.1586;-1.9115,-5.3287,-1.2939;-3.1073,-4.6229,-.1957;-2.7692,-3.8566,-1.7552;-1.2612,-4.7407,1.5731;-.0024,-5.2446,.4367;.2132,-3.7797,1.4073;-3.1115,-1.6895,-1.3196;3.5036,-2.3601,-.4336;1.3053,.1895,1.273;4.6827,-.4946,-1.3121;4.7987,1.9574,-1.7769;.2256,1.578,-1.3048;-.4911,4.3865,1.8624;-2.0395,1.9918,-2.1897;-2.7741,4.8109,.9659;-3.5544,3.6079,-1.0661; 0.1572029 0.1447953 0.0886240 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= 762 RedAO= T EigKep= 1.06D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 7.30D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23510440727 -2150.23510440730 -0.000000000025 -2150.23510441 2 2.143026312844e+03 -1.130873210574e+04 3.888735723710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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. 14504 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= 7.27D-14 1.00D-09 XBig12= 3.09D+02 6.32D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.27D-14 1.00D-09 XBig12= 6.77D+01 1.37D+00. 141 vectors produced by pass 2 Test12= 7.27D-14 1.00D-09 XBig12= 1.43D+00 7.07D-02. 141 vectors produced by pass 3 Test12= 7.27D-14 1.00D-09 XBig12= 6.98D-03 5.21D-03. 141 vectors produced by pass 4 Test12= 7.27D-14 1.00D-09 XBig12= 1.83D-05 2.43D-04. 135 vectors produced by pass 5 Test12= 7.27D-14 1.00D-09 XBig12= 3.37D-08 1.05D-05. 62 vectors produced by pass 6 Test12= 7.27D-14 1.00D-09 XBig12= 5.33D-11 5.71D-07. 4 vectors produced by pass 7 Test12= 7.27D-14 1.00D-09 XBig12= 7.70D-14 2.04D-08. 1 vectors produced by pass 8 Test12= 7.27D-14 1.00D-09 XBig12= 1.15D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 907 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 396.07 Bohr**3. 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1.49165 1.50039 1.50470 1.50866 1.51276 1.51775 1.52310 1.52801 1.53100 1.53770 1.55293 1.55802 1.57065 1.57547 1.58062 1.58549 1.58889 1.59436 1.59718 1.60565 1.60903 1.61751 1.62609 1.63216 1.63510 1.64172 1.64648 1.65037 1.66728 1.66878 1.67233 1.67719 1.68502 1.69603 1.70373 1.71262 1.71734 1.72954 1.73218 1.73570 1.74733 1.75472 1.75605 1.76407 1.76715 1.77153 1.78985 1.79351 1.80123 1.81067 1.81578 1.82541 1.83326 1.84073 1.84303 1.84944 1.86328 1.86947 1.88099 1.89429 1.90586 1.91359 1.92262 1.92900 1.93159 1.93470 1.94197 1.94719 1.96153 1.96615 1.97538 1.97924 1.98476 1.99316 1.99595 2.00621 2.01213 2.01855 2.02749 2.02950 2.04263 2.05019 2.05455 2.06092 2.06793 2.07530 2.08138 2.09595 2.09957 2.10257 2.11168 2.12928 2.13935 2.14707 2.16349 2.16770 2.18628 2.19972 2.20641 2.21523 2.22718 2.23245 2.24285 2.25524 2.28019 2.28125 2.30263 2.32210 2.32280 2.33444 2.33851 2.35052 2.35304 2.35734 2.38028 2.40055 2.41051 2.41778 2.42708 2.44485 2.45201 2.46163 2.47516 2.48346 2.49015 2.50226 2.51522 2.53176 2.53340 2.54787 2.56234 2.56519 2.57669 2.58532 2.60906 2.62056 2.62660 2.63771 2.64251 2.65244 2.65390 2.66735 2.69128 2.69175 2.71115 2.72443 2.72620 2.73076 2.73634 2.74281 2.75355 2.75797 2.76217 2.76759 2.77558 2.78000 2.78941 2.79265 2.80346 2.80786 2.81542 2.82176 2.82600 2.82658 2.83819 2.84326 2.85027 2.85812 2.86976 2.88160 2.89037 2.89573 2.90254 2.90796 2.92660 2.93832 2.94143 2.94716 2.95546 2.96532 2.97267 2.97876 2.99219 3.00743 3.01843 3.03586 3.05427 3.06168 3.07686 3.08138 3.09920 3.10351 3.10748 3.11871 3.12624 3.14605 3.15265 3.15860 3.16945 3.17754 3.19001 3.19569 3.21362 3.22648 3.24195 3.26865 3.31347 3.32149 3.34448 3.35806 3.37222 3.39072 3.39600 3.41454 3.42080 3.45685 3.46213 3.52452 3.55576 3.56429 3.58203 3.59816 3.63842 3.64455 3.66815 3.69132 3.70174 3.72084 3.78201 3.78547 3.79126 3.80971 3.83108 3.84344 3.85579 3.88802 3.91002 3.96755 3.97086 3.98109 4.00254 4.01220 4.03846 4.07724 4.09180 4.10747 4.13771 4.16374 4.16728 4.17924 4.19193 4.22933 4.26230 4.30960 4.33382 4.53775 4.55821 4.63879 4.84693 4.84864 4.87907 5.11828 5.14009 5.16955 5.24364 5.41716 5.44459 5.64707 5.88105 5.89223 6.35071 6.46567 6.75513 9.79268 9.84389 23.53361 23.56280 23.65357 23.77446 23.79858 23.86905 23.88383 23.92085 23.95243 23.95544 23.96765 23.98667 23.99577 24.01381 24.04226 24.08140 24.08662 24.10207 24.16925 24.18473 24.20017 24.35412 25.95377 26.01833 26.14417 26.19539 26.60710 26.69246 35.87613 49.92725 49.99012 50.02320 66.81456 215.78998 215.84964 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 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.085140 0.173356 -0.164797 0.132427 -0.266425 -0.062504 -0.319225 0.577452 0.352085 -0.234565 -0.529839 -0.558435 -1.764424 -0.431986 0.739750 0.441280 0.829024 -0.436319 -0.264062 -0.686112 -0.154202 0.188473 0.139239 -0.507618 0.489668 -0.538095 -0.120895 -0.206398 -0.099239 0.200558 0.204716 0.169507 0.171939 0.151583 0.164906 0.165528 0.163552 0.195290 0.243788 0.193429 0.168736 0.180650 0.186874 0.158145 0.159826 0.161500 0.156723 -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 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C 0.085140 0.173356 -0.164797 0.132427 -0.266425 -0.062504 -0.319225 0.577452 0.552643 -0.029850 -0.036810 -0.064448 -1.569134 -0.431986 0.739750 0.685068 0.829024 -0.436319 -0.070634 -0.517377 -0.154202 0.369123 0.139239 -0.507618 0.676542 -0.379949 0.038932 -0.044898 0.057484 0.00000 -8.39057307e-01 -1.43479834e+00 -1.52455491e+00 4.29067731e+02 -4.84746301e+01 4.07512129e+02 -8.52988241e+00 2.13380456e+01 3.51617354e+02 -13.9720 -6.9863 -0.0015 -0.0011 -0.0005 6.6039 11.3662 16.7686 20.4707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.8282 15.1501 20.0739 30.0245 35.5452 50.0659 60.9762 67.4857 71.2617 75.2499 82.0498 103.2765 129.2394 143.0369 153.7799 177.5208 195.3424 211.2376 227.6770 232.5822 242.5842 248.9994 282.0588 303.3060 312.4652 325.0990 329.1108 351.5121 364.6679 386.0322 399.3486 419.1025 435.6880 442.7791 465.7323 471.9661 499.9922 504.0285 516.9394 527.9438 554.8906 576.3290 595.8675 611.8182 629.8418 643.6883 656.3664 671.3402 697.5046 719.6604 740.7313 761.2974 765.6910 781.9631 803.6631 825.6931 832.0549 835.2505 840.5091 859.5960 901.3723 905.4704 913.4784 927.3713 953.2014 971.1024 976.0436 982.8167 987.1572 995.9069 1000.3396 1005.2114 1012.5673 1018.7223 1036.5830 1043.7527 1074.0904 1103.2755 1109.2433 1129.0476 1135.7945 1155.3174 1159.9521 1177.0501 1187.8424 1210.6555 1214.5638 1237.7012 1264.7719 1270.4108 1280.2319 1312.0503 1318.9505 1320.5852 1328.9993 1335.8064 1349.1757 1364.0799 1380.9465 1416.6939 1426.7076 1448.0722 1456.7349 1478.5871 1482.1186 1486.4298 1496.7025 1509.6227 1512.2149 1529.6055 1624.9170 1632.2634 1638.4377 1647.8010 1672.5094 1717.2398 2358.9533 3023.5673 3027.6481 3078.0792 3082.9615 3086.0146 3109.7685 3138.1409 3168.8400 3175.6308 3176.3704 3180.8990 3188.2313 3190.1332 3190.2663 3195.1825 3195.9854 3201.9135 3205.4774 6.4524 7.7837 9.4124 8.4172 7.0341 7.9445 6.0282 5.9935 8.0934 8.3285 9.6130 5.9172 4.3314 5.1955 3.6740 3.2196 3.0941 2.2373 4.1001 1.9148 2.7374 5.2466 7.2836 4.8042 5.1517 3.9560 6.4934 8.2678 6.5263 5.7746 3.2378 2.9802 3.7900 6.3244 3.8673 4.7582 4.0076 3.3270 4.6989 3.5588 5.2175 6.8665 8.3355 6.8424 6.4805 6.1616 4.8815 5.2515 2.2147 5.1874 4.2472 1.6104 5.5754 4.1181 5.8264 6.1818 1.2677 4.8382 1.6880 4.7657 1.4845 1.4261 1.9333 3.4120 3.3086 2.2293 2.1299 1.3525 1.4588 2.0081 1.2847 1.6250 5.7053 2.2238 2.7801 2.1009 1.4281 1.5056 1.5592 2.0168 2.4409 3.0021 1.7087 1.1287 1.2950 2.9378 2.0354 2.9144 2.6690 1.4405 3.7282 1.7274 1.3023 2.9884 2.5827 1.5954 1.9599 2.1424 1.3980 1.2931 1.2468 1.8394 3.0085 1.0495 2.3012 1.0530 1.0788 1.1315 2.1907 3.1925 5.8210 6.5597 6.9982 6.7545 7.1544 11.5857 12.6747 1.0386 1.0392 1.1021 1.1019 1.0840 1.1004 1.0970 1.0865 1.0896 1.0902 1.0886 1.0928 1.0867 1.0903 1.0962 1.0925 1.0950 1.0959 0.0005 0.0011 0.0022 0.0045 0.0052 0.0117 0.0132 0.0161 0.0242 0.0278 0.0381 0.0372 0.0426 0.0626 0.0512 0.0598 0.0696 0.0588 0.1252 0.0610 0.0949 0.1917 0.3414 0.2604 0.2964 0.2463 0.4144 0.6019 0.5113 0.5070 0.3042 0.3084 0.4239 0.7305 0.4942 0.6245 0.5903 0.4980 0.7398 0.5844 0.9465 1.3438 1.7437 1.5090 1.5147 1.5042 1.2391 1.3945 0.6348 1.5829 1.3730 0.5499 1.9259 1.4836 2.2172 2.4831 0.5171 1.9887 0.7026 2.0748 0.7106 0.6889 0.9505 1.7289 1.7712 1.2386 1.1955 0.7697 0.8376 1.1734 0.7574 0.9674 3.4465 1.3598 1.7600 1.3485 0.9707 1.0798 1.1304 1.5148 1.8552 2.3609 1.3545 0.9214 1.0765 2.5370 1.7690 2.6305 2.5155 1.3698 3.6002 1.7520 1.3348 3.0706 2.6876 1.6772 2.1019 2.3487 1.5707 1.5291 1.4953 2.2725 3.7615 1.3519 2.9783 1.3707 1.4238 1.5193 2.9516 4.4009 9.0554 10.2971 11.0688 10.8056 11.7913 20.1295 41.5555 5.5944 5.6125 6.1523 6.1708 6.0825 6.2698 6.3653 6.4282 6.4739 6.4809 6.4896 6.5449 6.5160 6.5380 6.5935 6.5749 6.6142 6.6347 0.8081 0.0235 0.3434 0.5894 0.2449 1.1208 1.5091 1.4843 2.7392 4.0689 4.3121 4.8243 0.1196 3.1523 4.7749 1.4698 1.7383 0.5530 1.3284 0.6126 0.9304 4.6263 4.2819 1.6704 5.4473 2.1516 4.5074 3.3157 1.5642 10.6306 8.3087 0.0256 8.1505 15.0552 17.5258 9.2481 32.9562 14.9864 1.9492 6.1148 4.8158 6.6550 13.3352 35.8919 0.3036 21.5670 9.8129 17.9405 40.0403 10.7465 15.9211 124.7864 31.7145 14.9693 17.1833 58.3092 0.3303 64.3103 64.5800 98.5063 51.6118 7.8381 98.6989 25.4855 54.3595 9.7430 6.5058 0.1469 15.3195 33.3574 0.1739 60.0727 1.5484 21.4221 222.5274 18.5483 67.9391 18.8051 7.5556 190.3174 98.9429 34.8940 11.4566 14.9215 100.0830 255.8615 19.7910 246.2145 252.2324 2.8583 425.3937 40.3011 23.3385 49.4679 18.3353 25.4100 12.7172 62.5934 7.6091 9.4366 12.7417 23.1326 67.1277 2.7324 0.9345 8.0012 12.5843 9.2845 193.9618 242.5347 89.9689 45.8186 10.4049 6.1136 34.1928 800.3866 21.9357 19.9825 75.2757 14.7923 57.3730 10.6798 33.8325 15.7911 2.6543 10.6199 1.1435 5.1267 16.3546 4.8965 2.0920 12.7574 1.3383 1.2224 0.2881 -0.01 -0.15 0.14 0.07 0.03 0.06 -0.12 -0.02 -0.00 0.02 -0.04 0.00 0.04 0.00 0.00 -0.06 -0.05 0.04 -0.01 -0.01 0.03 0.01 -0.01 -0.06 0.03 -0.02 -0.01 0.03 0.00 -0.02 0.00 0.02 -0.09 -0.00 -0.06 -0.08 0.05 0.02 -0.00 0.03 -0.01 -0.00 0.04 -0.03 0.06 0.02 -0.02 0.02 -0.01 -0.01 0.02 0.00 -0.01 0.03 -0.02 -0.03 0.04 -0.04 0.00 0.00 -0.06 -0.03 0.03 -0.08 0.00 -0.01 -0.08 -0.02 0.00 -0.02 0.03 -0.02 -0.06 -0.04 0.03 0.05 0.18 -0.14 -0.02 0.03 -0.03 0.09 0.26 -0.20 0.05 0.18 -0.14 0.03 -0.05 0.00 0.04 0.04 -0.02 -0.01 0.03 -0.12 0.00 0.01 -0.10 0.01 0.06 -0.07 -0.01 -0.06 -0.09 -0.02 -0.05 -0.10 0.01 -0.08 -0.06 0.07 0.08 -0.04 0.03 -0.01 0.03 0.00 -0.04 0.06 -0.04 0.01 -0.01 -0.10 0.01 -0.03 -0.12 -0.16 0.13 0.08 0.24 -0.19 -0.05 -0.03 0.02 0.14 0.38 -0.30 0.08 0.24 -0.19 -0.05 -0.03 0.11 -0.08 -0.00 0.14 0.16 0.04 0.11 -0.02 0.05 -0.03 -0.05 0.13 -0.03 -0.00 0.03 -0.08 0.00 -0.07 -0.06 -0.01 0.06 -0.03 -0.03 0.05 0.01 -0.04 0.09 -0.01 -0.02 0.06 -0.04 0.01 0.03 -0.06 -0.04 0.04 0.05 -0.04 0.09 -0.03 -0.05 0.01 0.09 -0.01 0.01 -0.03 0.03 0.02 0.01 -0.00 -0.03 -0.04 -0.00 0.02 -0.05 0.11 0.02 0.10 0.04 0.03 -0.01 0.15 0.03 0.14 0.12 0.03 0.08 -0.00 -0.05 -0.10 0.03 -0.12 -0.07 -0.04 -0.05 -0.16 0.03 -0.19 -0.10 -0.04 -0.11 -0.19 -0.01 -0.19 -0.16 -0.02 0.03 0.02 -0.05 0.11 -0.01 -0.01 0.08 -0.07 -0.00 0.04 -0.03 -0.03 0.08 -0.02 0.02 -0.00 -0.07 0.01 0.05 -0.09 0.00 0.02 -0.05 -0.04 0.07 0.04 -0.03 0.02 -0.05 -0.06 0.02 -0.12 0.13 0.02 0.14 0.22 0.03 0.21 0.06 -0.12 -0.03 -0.07 0.01 -0.18 0.06 -0.25 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 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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 Cyfluthrin CONF22 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 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3126.7938887854 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 -0.0605547493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931283 0.000000 6.966857 8.431812 0.000000 4.947281 6.670453 6.245307 0.000000 6.202016 7.114147 6.314801 2.254701 0.000000 4.470507 6.415584 2.726832 5.088113 5.930771 0.000000 6.753673 9.214732 7.095328 3.321367 5.151611 6.021655 0.000000 4.556101 5.256480 8.531553 3.064171 3.703561 6.938802 5.782204 0.000000 3.183986 4.109637 7.404772 2.881335 3.710248 5.629567 5.713658 1.512513 0.000000 4.573104 5.238969 7.303273 2.370399 2.378772 6.045553 5.599855 1.531389 1.539488 0.000000 5.411629 5.367460 9.773502 4.512827 4.690789 8.219966 7.227343 1.518227 2.624067 2.576292 0.000000 5.173772 6.410925 9.036815 3.026013 4.239669 7.382143 4.933164 1.517032 2.592903 2.653822 2.529074 0.000000 2.730958 2.703593 7.671487 4.216997 4.705286 5.810901 7.041066 2.619622 1.470270 2.593565 3.070066 3.872608 0.000000 5.209303 6.333077 6.472435 1.358647 1.214135 5.563937 4.612879 2.679225 2.625122 1.474520 3.888248 3.183867 3.800352 0.000000 1.747299 1.752764 7.528433 4.986500 5.705521 5.405526 7.482141 3.795663 2.492745 3.784013 4.283611 4.842793 1.332088 4.795258 0.000000 5.901052 7.822954 5.627619 1.446290 2.671083 4.920482 2.619377 4.496402 4.269897 3.699977 5.920774 4.299090 5.523932 2.386198 6.165475 0.000000 5.713790 7.637834 4.111805 2.438148 3.163666 3.676733 3.479340 5.345936 4.719730 4.307666 6.760355 5.437494 5.697726 3.080999 6.111200 1.517369 0.000000 6.248369 8.520638 6.368756 2.315054 4.035223 5.413262 1.151824 5.076535 4.947601 4.667495 6.540866 4.462359 6.272350 3.559898 6.799129 1.467824 2.477620 0.000000 4.636408 6.740015 3.624132 2.882604 3.945561 2.407945 3.964542 5.365117 4.402551 4.428894 6.788199 5.577917 5.151183 3.568574 5.280073 2.513206 1.395586 3.148188 0.000000 6.886547 8.598535 3.627785 3.600388 3.581213 4.167623 4.414457 6.450437 5.870373 5.249355 7.778666 6.623165 6.756068 3.932647 7.188206 2.526840 1.393364 3.480611 2.419393 0.000000 4.998410 6.915030 2.362103 4.194490 4.873213 1.378154 5.176613 6.465290 5.335910 5.426574 7.808227 6.841591 5.790616 4.666515 5.701061 3.790589 2.407943 4.437135 1.386921 2.789884 0.000000 7.150447 8.757328 2.364877 4.730680 4.603636 3.675169 5.526078 7.410043 6.619049 6.135888 8.704162 7.732865 7.276928 4.969837 7.522808 3.807741 2.414597 4.680065 2.797090 1.393326 2.426838 0.000000 6.304186 7.963935 1.352821 4.944339 5.136626 2.398354 5.829668 7.393156 6.366932 6.188109 8.694342 7.804215 6.828764 5.251799 6.840277 4.275437 2.759154 5.047773 2.397135 2.390241 1.394199 1.383300 0.000000 3.800233 5.278770 3.441892 5.415519 6.048507 1.392214 6.932646 6.692233 5.258638 5.809850 7.805864 7.377760 5.097136 5.636442 4.530307 5.575374 4.459120 6.237323 3.202379 5.003358 2.383340 4.534720 3.294552 0.000000 3.728986 4.595172 3.851948 5.006569 5.223394 2.452555 7.148149 5.959565 4.552099 4.934794 6.935998 6.868867 4.259907 4.900258 3.893405 5.367311 4.376585 6.291514 3.361635 4.882306 2.821527 4.545831 3.556316 1.393111 0.000000 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6.091936 7.877745 6.803284 3.864656 3.405285 3.401486 2.152633 2.155806 1.083398 6.258538 6.850916 9.089227 8.288757 7.537304 9.051162 9.656181 8.653850 5.321982 9.264562 6.385375 9.205480 8.544163 4.297137 4.308734 2.483800 2.486929 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4269,.3624,1.6792;-4.5981,.4324,-.2889;3.1516,3.714,-.8076;1.5011,-2.2316,.1567;1.7189,-2.3017,-2.0864;1.2451,2.7938,.9112;3.6344,-2.4382,2.6939;-1.2168,-3.5918,-.2334;-1.3704,-2.0994,-.0417;-.4391,-2.6367,-1.1435;-2.3169,-4.3857,-.915;-.5156,-4.3751,.8602;-2.5844,-1.3661,-.4293;1.0137,-2.388,-1.1019;-3.11,-.3348,.2299;2.8779,-1.8031,.2679;2.9973,-.3118,.0147;3.2858,-2.1683,1.6298;2.0805,.5555,.6105;3.979,.182,-.842;2.1286,1.9122,.3267;4.0489,1.5472,-1.1116;3.1177,2.39,-.5319;-.009,2.9662,.3318;-.4262,2.2868,-.8106;-.8464,3.8758,.9748;-1.7084,2.5271,-1.3068;-2.1202,4.1057,.4646;-2.5582,3.4331,-.6778;-.8438,-1.7088,.8193;-.8111,-2.574,-2.1586;-1.9115,-5.3287,-1.2939;-3.1073,-4.6229,-.1957;-2.7692,-3.8566,-1.7552;-1.2612,-4.7407,1.5731;-.0024,-5.2446,.4367;.2132,-3.7797,1.4073;-3.1115,-1.6895,-1.3196;3.5036,-2.3601,-.4336;1.3053,.1895,1.273;4.6827,-.4946,-1.3121;4.7987,1.9574,-1.7769;.2256,1.578,-1.3048;-.4911,4.3865,1.8624;-2.0395,1.9918,-2.1897;-2.7741,4.8109,.9659;-3.5544,3.6079,-1.0661; 0.1572029 0.1447953 0.0886240 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= 762 RedAO= T EigKep= 1.06D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 7.30D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23510440706 -2150.23510440734 -0.000000000276 -2150.23510441 2 2.143026312760e+03 -1.130873210455e+04 3.888735722607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.64172 1.64648 1.65037 1.66728 1.66878 1.67233 1.67719 1.68502 1.69603 1.70373 1.71262 1.71734 1.72954 1.73218 1.73570 1.74733 1.75472 1.75605 1.76407 1.76715 1.77153 1.78985 1.79351 1.80123 1.81067 1.81578 1.82541 1.83326 1.84073 1.84303 1.84944 1.86328 1.86947 1.88099 1.89429 1.90586 1.91359 1.92262 1.92900 1.93159 1.93470 1.94197 1.94719 1.96153 1.96615 1.97538 1.97924 1.98476 1.99316 1.99595 2.00621 2.01213 2.01855 2.02749 2.02950 2.04263 2.05019 2.05455 2.06092 2.06793 2.07530 2.08138 2.09595 2.09957 2.10257 2.11168 2.12928 2.13935 2.14707 2.16349 2.16770 2.18628 2.19972 2.20641 2.21523 2.22718 2.23245 2.24285 2.25524 2.28019 2.28125 2.30263 2.32210 2.32280 2.33444 2.33851 2.35052 2.35304 2.35734 2.38028 2.40055 2.41051 2.41778 2.42708 2.44485 2.45201 2.46163 2.47516 2.48346 2.49015 2.50226 2.51522 2.53176 2.53340 2.54787 2.56234 2.56519 2.57669 2.58532 2.60906 2.62056 2.62660 2.63771 2.64251 2.65244 2.65390 2.66735 2.69128 2.69175 2.71115 2.72443 2.72620 2.73076 2.73634 2.74281 2.75355 2.75797 2.76217 2.76759 2.77558 2.78000 2.78941 2.79265 2.80346 2.80786 2.81542 2.82176 2.82600 2.82658 2.83819 2.84326 2.85027 2.85812 2.86976 2.88160 2.89037 2.89573 2.90254 2.90796 2.92660 2.93832 2.94143 2.94716 2.95546 2.96532 2.97267 2.97876 2.99219 3.00743 3.01843 3.03586 3.05427 3.06168 3.07686 3.08138 3.09920 3.10351 3.10748 3.11871 3.12624 3.14605 3.15265 3.15860 3.16945 3.17754 3.19001 3.19569 3.21362 3.22648 3.24195 3.26865 3.31347 3.32149 3.34448 3.35806 3.37222 3.39072 3.39600 3.41454 3.42080 3.45685 3.46213 3.52452 3.55576 3.56429 3.58203 3.59816 3.63842 3.64455 3.66815 3.69132 3.70174 3.72084 3.78201 3.78547 3.79126 3.80971 3.83108 3.84344 3.85579 3.88802 3.91002 3.96755 3.97086 3.98109 4.00254 4.01220 4.03846 4.07724 4.09180 4.10747 4.13771 4.16374 4.16728 4.17924 4.19193 4.22933 4.26230 4.30960 4.33382 4.53775 4.55821 4.63879 4.84693 4.84864 4.87907 5.11828 5.14009 5.16955 5.24364 5.41716 5.44459 5.64707 5.88105 5.89223 6.35071 6.46567 6.75513 9.79268 9.84389 23.53361 23.56280 23.65357 23.77446 23.79858 23.86905 23.88383 23.92085 23.95243 23.95544 23.96765 23.98667 23.99577 24.01381 24.04226 24.08140 24.08662 24.10207 24.16925 24.18473 24.20017 24.35412 25.95377 26.01833 26.14417 26.19539 26.60710 26.69246 35.87613 49.92725 49.99012 50.02320 66.81456 215.78998 215.84964 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 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.085140 0.173356 -0.164797 0.132427 -0.266425 -0.062504 -0.319225 0.577452 0.352085 -0.234565 -0.529839 -0.558435 -1.764424 -0.431986 0.739750 0.441280 0.829024 -0.436319 -0.264062 -0.686112 -0.154202 0.188473 0.139239 -0.507618 0.489668 -0.538095 -0.120895 -0.206398 -0.099239 0.200558 0.204716 0.169507 0.171939 0.151583 0.164906 0.165528 0.163552 0.195290 0.243788 0.193429 0.168736 0.180650 0.186874 0.158145 0.159826 0.161500 0.156723 -0.00000 -2.1327 -3.6469 -3.8750 5.7327 -180.1778 -183.6139 -197.8558 6.5295 -9.1433 9.3197 7.0380 3.6019 -10.6400 6.5295 -9.1433 9.3197 49.0021 -69.6854 -32.5595 -91.1819 23.2744 -103.0005 -64.9080 52.4901 -0.3201 12.5709 -7391.9394 -7188.1009 -1632.1252 100.8457 -354.1030 -7.4497 222.3509 -157.7525 93.3648 -2464.1503 -1666.0070 -1550.0382 114.0451 -104.3171 199.7270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction Cyfluthrin CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2351044 RMSD=3.799e-10 Dipole=-1.0264397,1.2857277,1.5428081 Quadrupole=7.0411654,1.2669237,-8.3080891,-3.9149743,5.1806215,8.0050727 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.4239896505 -0.7560724022 -1.6028074682 0 -4.5005217705 -1.1730392839 0.4236599649 0 3.6991386982 -3.1122075425 0.7409133464 0 1.0544983223 2.4676454468 -0.1944903678 0 1.3164911009 2.5893577677 2.0416270258 0 1.6213113688 -2.5353048807 -0.9280473815 0 3.0559266029 3.0088908824 -2.789257757 0 -1.8410794695 3.358286542 0.2654335555 0 -1.7483893803 1.8598038633 0.0819845698 0 -0.8912394306 2.5528938862 1.1566674309 0 -3.0400051709 3.9624501391 0.974360256 0 -1.3094611361 4.2396749531 -0.8489824342 0 -2.812292038 0.9371203222 0.5044303808 0 0.5810883162 2.5497397712 1.0763614429 0 -3.1755743926 -0.1721300923 -0.1374791202 0 2.4801747802 2.2740508692 -0.3418802079 0 2.8534578504 0.8254049635 -0.0879238557 0 2.785402332 2.6923605706 -1.7153284813 0 2.0789341778 -0.1869245834 -0.6562221742 0 3.9259349519 0.508480528 0.7432288714 0 2.3602995357 -1.514536482 -0.370161428 0 4.2298747018 -0.8239541788 1.0145143887 0 3.4374473909 -1.8144315049 0.4626693441 0 0.42924205 -2.9103213003 -0.3143762722 0 -0.0653647751 -2.3017926212 0.8370643649 0 -0.2611738492 -3.9514639102 -0.9319341239 0 -1.275954705 -2.7489608409 1.3685462328 0 -1.4649009952 -4.3869279995 -0.3867332193 0 -1.9787762335 -3.7886030775 0.7652644597 0 -1.1867623396 1.5562796152 -0.7918617335 0 -1.2207550494 2.4363248231 2.1816725736 0 -2.7878423387 4.962565994 1.3395342432 0 -3.8775203514 4.0592591523 0.2761998362 0 -3.3753786332 3.3714353596 1.8280157612 0 -2.1241544295 4.4705754219 -1.5423805354 0 -0.9376358832 5.1855656308 -0.4418893467 0 -0.5061486668 3.7701977309 -1.413943009 0 -3.3624804464 1.174510662 1.4077839172 0 3.0223070521 2.9326353527 0.3408711892 0 1.2363737225 0.0397911156 -1.2984772335 0 4.5189864272 1.2963366739 1.1922057571 0 5.0547709908 -1.0984962481 1.6604537401 0 0.4717011525 -1.4906574337 1.3114901129 0 0.1508907766 -4.4021307097 -1.827379819 0 -1.6684755923 -2.2700426535 2.2586377266 0 -2.004833521 -5.1948995161 -0.8681799124 0 -2.9212735322 -4.1242966748 1.1809088184 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.424,-.7561,-1.6028;-4.5005,-1.173,.4237;3.6991,-3.1122,.7409;1.0545,2.4676,-.1945;1.3165,2.5894,2.0416;1.6213,-2.5353,-.928;3.0559,3.0089,-2.7893;-1.8411,3.3583,.2654;-1.7484,1.8598,.082;-.8912,2.5529,1.1567;-3.04,3.9625,.9744;-1.3095,4.2397,-.849;-2.8123,.9371,.5044;.5811,2.5497,1.0764;-3.1756,-.1721,-.1375;2.4802,2.2741,-.3419;2.8535,.8254,-.0879;2.7854,2.6924,-1.7153;2.0789,-.1869,-.6562;3.9259,.5085,.7432;2.3603,-1.5145,-.3702;4.2299,-.824,1.0145;3.4374,-1.8144,.4627;.4292,-2.9103,-.3144;-.0654,-2.3018,.8371;-.2612,-3.9515,-.9319;-1.276,-2.749,1.3685;-1.4649,-4.3869,-.3867;-1.9788,-3.7886,.7653;-1.1868,1.5563,-.7919;-1.2208,2.4363,2.1817;-2.7878,4.9626,1.3395;-3.8775,4.0593,.2762;-3.3754,3.3714,1.828;-2.1242,4.4706,-1.5424;-.9376,5.1856,-.4419;-.5061,3.7702,-1.4139;-3.3625,1.1745,1.4078;3.0223,2.9326,.3409;1.2364,.0398,-1.2985;4.519,1.2963,1.1922;5.0548,-1.0985,1.6605;.4717,-1.4907,1.3115;.1509,-4.4021,-1.8274;-1.6685,-2.27,2.2586;-2.0048,-5.1949,-.8682;-2.9213,-4.1243,1.1809; 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 Cyfluthrin CONF22 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 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3126.7938887854 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 -0.0605547493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931283 0.000000 6.966857 8.431812 0.000000 4.947281 6.670453 6.245307 0.000000 6.202016 7.114147 6.314801 2.254701 0.000000 4.470507 6.415584 2.726832 5.088113 5.930771 0.000000 6.753673 9.214732 7.095328 3.321367 5.151611 6.021655 0.000000 4.556101 5.256480 8.531553 3.064171 3.703561 6.938802 5.782204 0.000000 3.183986 4.109637 7.404772 2.881335 3.710248 5.629567 5.713658 1.512513 0.000000 4.573104 5.238969 7.303273 2.370399 2.378772 6.045553 5.599855 1.531389 1.539488 0.000000 5.411629 5.367460 9.773502 4.512827 4.690789 8.219966 7.227343 1.518227 2.624067 2.576292 0.000000 5.173772 6.410925 9.036815 3.026013 4.239669 7.382143 4.933164 1.517032 2.592903 2.653822 2.529074 0.000000 2.730958 2.703593 7.671487 4.216997 4.705286 5.810901 7.041066 2.619622 1.470270 2.593565 3.070066 3.872608 0.000000 5.209303 6.333077 6.472435 1.358647 1.214135 5.563937 4.612879 2.679225 2.625122 1.474520 3.888248 3.183867 3.800352 0.000000 1.747299 1.752764 7.528433 4.986500 5.705521 5.405526 7.482141 3.795663 2.492745 3.784013 4.283611 4.842793 1.332088 4.795258 0.000000 5.901052 7.822954 5.627619 1.446290 2.671083 4.920482 2.619377 4.496402 4.269897 3.699977 5.920774 4.299090 5.523932 2.386198 6.165475 0.000000 5.713790 7.637834 4.111805 2.438148 3.163666 3.676733 3.479340 5.345936 4.719730 4.307666 6.760355 5.437494 5.697726 3.080999 6.111200 1.517369 0.000000 6.248369 8.520638 6.368756 2.315054 4.035223 5.413262 1.151824 5.076535 4.947601 4.667495 6.540866 4.462359 6.272350 3.559898 6.799129 1.467824 2.477620 0.000000 4.636408 6.740015 3.624132 2.882604 3.945561 2.407945 3.964542 5.365117 4.402551 4.428894 6.788199 5.577917 5.151183 3.568574 5.280073 2.513206 1.395586 3.148188 0.000000 6.886547 8.598535 3.627785 3.600388 3.581213 4.167623 4.414457 6.450437 5.870373 5.249355 7.778666 6.623165 6.756068 3.932647 7.188206 2.526840 1.393364 3.480611 2.419393 0.000000 4.998410 6.915030 2.362103 4.194490 4.873213 1.378154 5.176613 6.465290 5.335910 5.426574 7.808227 6.841591 5.790616 4.666515 5.701061 3.790589 2.407943 4.437135 1.386921 2.789884 0.000000 7.150447 8.757328 2.364877 4.730680 4.603636 3.675169 5.526078 7.410043 6.619049 6.135888 8.704162 7.732865 7.276928 4.969837 7.522808 3.807741 2.414597 4.680065 2.797090 1.393326 2.426838 0.000000 6.304186 7.963935 1.352821 4.944339 5.136626 2.398354 5.829668 7.393156 6.366932 6.188109 8.694342 7.804215 6.828764 5.251799 6.840277 4.275437 2.759154 5.047773 2.397135 2.390241 1.394199 1.383300 0.000000 3.800233 5.278770 3.441892 5.415519 6.048507 1.392214 6.932646 6.692233 5.258638 5.809850 7.805864 7.377760 5.097136 5.636442 4.530307 5.575374 4.459120 6.237323 3.202379 5.003358 2.383340 4.534720 3.294552 0.000000 3.728986 4.595172 3.851948 5.006569 5.223394 2.452555 7.148149 5.959565 4.552099 4.934794 6.935998 6.868867 4.259907 4.900258 3.893405 5.367311 4.376585 6.291514 3.361635 4.882306 2.821527 4.545831 3.556316 1.393111 0.000000 3.916423 5.246842 4.380279 6.593920 7.356184 2.355689 7.930911 7.573787 6.083640 6.860460 8.601506 8.258362 5.698210 6.856260 4.838208 6.827898 5.764699 7.350900 4.441157 6.342646 3.623027 5.808571 4.493509 1.393567 2.426749 0.000000 3.757463 3.711357 5.027666 5.923434 5.972559 3.703261 8.318977 6.231749 4.808237 5.320015 6.950561 7.332093 4.085856 5.622296 3.537898 6.501132 5.652384 7.457405 4.681773 6.169409 4.215359 5.843385 4.889797 2.401242 1.395694 2.787114 0.000000 3.947379 4.494531 5.437261 7.305444 7.893139 3.639538 8.994895 7.781721 6.270703 7.132482 8.604978 8.640377 5.563733 7.378623 4.555552 7.741723 6.775391 8.363407 5.501947 7.369054 4.783625 6.862124 5.601093 2.402786 2.793595 1.391342 2.408245 0.000000 3.873270 3.649256 5.718113 7.018727 7.291521 4.171174 9.175445 7.165670 5.694247 6.445969 7.826158 8.216266 4.805751 6.842827 3.914863 7.606825 6.735539 8.417460 5.608719 7.302810 5.028732 6.884665 5.772729 2.781287 2.424233 2.420158 1.392395 1.396123 0.000000 2.745057 4.461802 6.929372 2.492126 3.919463 4.964362 4.909183 2.189345 1.082201 2.208470 3.513361 2.686806 2.169350 2.757266 2.714957 3.763523 4.165703 4.233387 3.704313 5.440042 4.710562 6.186151 5.858230 4.773886 4.335395 5.586732 4.817719 5.963489 5.623140 0.000000 5.095239 5.184109 7.554294 3.289971 2.545712 6.516502 6.582400 2.215127 2.240416 1.082961 2.663894 3.527720 2.755675 2.116888 4.000478 4.482358 4.934100 5.594772 5.081637 5.681032 5.911439 6.457634 6.536264 6.126938 5.058918 7.170717 5.248944 7.294731 6.428883 3.101216 0.000000 6.441474 6.435662 10.375030 4.831298 4.792766 8.988917 7.417102 2.150294 3.505571 3.071980 1.094153 2.738209 4.111230 4.152190 5.356959 6.148762 7.139888 6.748857 7.361101 8.078939 8.448626 9.101528 9.243961 8.664145 7.774012 9.539578 7.858390 9.599126 8.807232 4.325401 3.089798 0.000000 5.369436 5.271321 10.442780 5.203805 5.679357 8.670388 7.653299 2.153734 3.067331 3.458646 1.094638 2.809540 3.306743 4.774735 4.309120 6.632441 7.476394 7.087252 7.374201 8.586039 8.390195 9.493194 9.383164 8.214136 7.437075 8.871822 7.369751 8.808989 8.089089 3.826988 3.650088 1.770322 0.000000 5.450872 4.887782 9.657547 4.952896 4.761399 8.212940 7.925424 2.189957 2.825022 2.700309 1.091101 3.491157 2.827514 4.110207 4.057086 6.340363 6.996535 7.139443 6.970143 7.917225 7.848739 8.723701 8.670178 7.650193 6.642567 8.422615 6.486751 8.291396 7.371980 3.866341 2.375270 1.765081 1.770136 0.000000 5.235590 6.431394 9.829688 3.991537 5.312451 7.967953 5.524895 2.141380 3.097723 3.533050 2.725978 1.094459 4.141047 4.226790 4.963260 5.240779 6.338717 5.224529 6.335893 7.584576 7.570072 8.656988 8.628612 7.906040 7.467620 8.647201 7.830367 8.956869 8.576735 3.152000 4.338534 2.997994 2.559435 3.759420 0.000000 6.233782 7.339972 9.578713 3.378890 4.241372 8.148399 5.118261 2.157653 3.463013 3.080340 2.814557 1.094846 4.739108 3.399880 5.814287 4.490919 5.788669 4.658190 6.165167 6.850836 7.468125 8.058449 8.304188 8.211455 7.645725 9.175132 8.145480 9.587163 9.114653 3.654622 3.810716 2.578073 3.229108 3.792905 1.769214 0.000000 4.919442 6.615693 8.348374 2.370512 4.081343 6.672447 3.893515 2.184495 2.725906 2.870220 3.487317 1.088531 4.126110 2.978795 4.929213 3.507977 4.660160 3.476618 4.787025 5.910631 6.102001 7.030900 7.089549 6.834716 6.490793 7.740569 7.129816 8.277262 8.003315 2.398261 3.901068 3.769550 3.782365 4.347619 1.767758 1.770406 0.000000 3.697509 2.788302 8.287770 4.873313 4.929130 6.637546 7.885180 2.896291 2.198331 2.840780 2.839798 4.324710 1.084024 4.189610 2.058206 6.197333 6.402883 7.060748 5.976840 7.348893 6.568278 7.860813 7.487726 5.833425 4.825078 6.431796 4.443957 6.144160 5.192299 3.117361 2.603472 3.832001 3.141261 2.236792 4.593579 5.038822 4.781042 0.000000 6.859052 8.570669 6.095758 2.091674 2.433150 5.785440 3.131238 4.882561 4.896686 4.015666 6.181703 4.678495 6.168580 2.578198 6.948534 1.092607 2.157034 2.083702 3.408196 2.618198 4.552050 4.002996 4.766741 6.426000 6.097472 7.732535 7.198035 8.616290 8.388444 4.570963 4.651715 6.235045 6.991501 6.582897 5.691921 4.622722 4.028757 6.707818 0.000000 3.758228 6.111357 4.489924 2.673264 4.202738 2.629927 3.787975 4.788418 3.758581 4.107330 6.232212 4.931769 4.521877 3.516973 4.567068 2.730208 2.167392 3.099900 1.083420 3.409102 2.130942 3.880339 3.374093 3.212955 3.426087 4.278682 4.604557 5.265359 5.408588 2.903099 4.887975 6.883831 6.692357 6.491770 5.566371 5.651465 4.118938 5.455355 3.774330 0.000000 7.760760 9.382964 4.506781 3.911211 3.556599 5.251045 4.574433 6.749888 6.389842 5.554345 8.018352 6.841088 7.372226 4.134184 7.945484 2.732416 2.152787 3.661687 3.401559 1.083516 3.873232 2.147276 3.373252 6.057373 5.838573 7.409542 7.069432 8.402348 8.261950 6.046459 5.934918 8.176349 8.886739 8.187264 7.853985 6.897180 6.177700 7.885356 2.375351 4.307894 0.000000 8.166884 9.635291 2.595829 5.671011 5.265007 4.533586 6.376985 8.328370 7.584596 6.995820 9.571275 8.677372 8.207972 5.802123 8.475217 4.691691 3.406464 5.560264 3.879891 2.167475 3.399509 1.083081 2.136115 5.345856 5.323691 6.566519 6.548842 7.583593 7.583457 7.212380 7.221416 9.916958 10.406941 9.543364 9.633778 8.934104 8.004994 8.722415 4.703427 4.962976 2.498309 0.000000 4.173460 5.060842 3.656684 4.275019 4.230047 2.725513 6.613644 5.473157 4.203103 4.269881 6.494776 6.377844 4.162939 4.048711 4.140126 4.576093 3.604895 5.657958 2.855663 4.031278 2.528898 3.828388 3.101770 2.158863 1.082340 3.409637 2.154271 3.875922 3.403492 4.056897 4.363807 7.229765 7.126649 6.221476 7.100658 7.045035 6.005062 4.670476 5.197423 3.120725 4.915494 4.613035 0.000000 4.469249 6.093427 4.566190 7.118754 8.075193 2.540861 8.017960 8.280815 6.816507 7.639564 9.380713 8.818769 6.536466 7.546210 5.640394 7.225211 6.136506 7.568686 4.780892 6.706198 3.917036 6.125179 4.768854 2.142931 3.399625 1.083845 3.870762 2.164827 3.410821 6.193890 8.044774 10.313246 9.604596 9.285732 9.164168 9.748251 8.209116 7.342274 8.169770 4.603116 7.789139 6.864913 4.293262 0.000000 4.215883 3.548386 5.641278 5.989834 5.707091 4.587813 8.698756 5.973336 4.669030 5.007909 6.509564 7.222369 3.830333 5.448726 3.523345 6.680028 5.961210 7.762402 5.184483 6.427603 4.869538 6.199157 5.431716 3.380943 2.142859 3.871359 1.084296 3.394206 2.152319 4.917147 4.728242 7.376202 6.990708 5.909757 7.751859 7.963232 7.164032 3.931737 7.262860 5.140676 7.220874 6.850722 2.466756 4.954940 0.000000 4.518690 4.906391 6.281886 8.278162 8.949460 4.497327 9.828734 8.629536 7.123020 8.085073 9.398063 9.460185 6.335433 8.393311 5.208913 8.727973 7.775337 9.266763 6.465439 8.384462 5.731272 7.843551 6.543481 3.383891 3.878075 2.142556 3.393645 1.084498 2.155572 6.800991 8.255420 10.424069 9.510837 9.084600 9.689695 10.443883 9.105871 6.898739 9.632797 6.171918 9.430883 8.544737 4.960403 2.489115 4.294754 0.000000 4.397875 3.431817 6.711764 7.819986 7.985777 5.254300 10.117881 7.615377 6.196188 6.979004 8.090255 8.756393 5.107587 7.537920 4.174019 8.510780 7.710837 9.349928 6.624200 8.278795 6.091936 7.877745 6.803284 3.864656 3.405285 3.401486 2.152633 2.155806 1.083398 6.258538 6.850916 9.089227 8.288757 7.537304 9.051162 9.656181 8.653850 5.321982 9.264562 6.385375 9.205480 8.544163 4.297137 4.308734 2.483800 2.486929 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4269,.3624,1.6792;-4.5981,.4324,-.2889;3.1516,3.714,-.8076;1.5011,-2.2316,.1567;1.7189,-2.3017,-2.0864;1.2451,2.7938,.9112;3.6344,-2.4382,2.6939;-1.2168,-3.5918,-.2334;-1.3704,-2.0994,-.0417;-.4391,-2.6367,-1.1435;-2.3169,-4.3857,-.915;-.5156,-4.3751,.8602;-2.5844,-1.3661,-.4293;1.0137,-2.388,-1.1019;-3.11,-.3348,.2299;2.8779,-1.8031,.2679;2.9973,-.3118,.0147;3.2858,-2.1683,1.6298;2.0805,.5555,.6105;3.979,.182,-.842;2.1286,1.9122,.3267;4.0489,1.5472,-1.1116;3.1177,2.39,-.5319;-.009,2.9662,.3318;-.4262,2.2868,-.8106;-.8464,3.8758,.9748;-1.7084,2.5271,-1.3068;-2.1202,4.1057,.4646;-2.5582,3.4331,-.6778;-.8438,-1.7088,.8193;-.8111,-2.574,-2.1586;-1.9115,-5.3287,-1.2939;-3.1073,-4.6229,-.1957;-2.7692,-3.8566,-1.7552;-1.2612,-4.7407,1.5731;-.0024,-5.2446,.4367;.2132,-3.7797,1.4073;-3.1115,-1.6895,-1.3196;3.5036,-2.3601,-.4336;1.3053,.1895,1.273;4.6827,-.4946,-1.3121;4.7987,1.9574,-1.7769;.2256,1.578,-1.3048;-.4911,4.3865,1.8624;-2.0395,1.9918,-2.1897;-2.7741,4.8109,.9659;-3.5544,3.6079,-1.0661; 0.1572029 0.1447953 0.0886240 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= 762 RedAO= T EigKep= 1.06D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 7.30D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23510440707 -2150.23510441 1 2.143026312636e+03 -1.130873210425e+04 3.888735722427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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 4.5606 271.86 0.0170 0.000 112 113 0.68935 112 115 0.11584 -2150.06750591 2 Singlet-A 4.8025 258.17 0.0045 0.000 112 113 -0.10467 112 114 -0.36888 112 115 0.58172 3 Singlet-A 4.8822 253.95 0.0298 0.000 111 113 0.64842 111 114 -0.21896 4 Singlet-A 4.9091 252.56 0.0057 0.000 112 114 0.59134 112 115 0.36481 5 Singlet-A 5.0246 246.75 0.1287 0.000 111 113 0.25933 111 114 0.60387 111 115 0.10670 111 118 -0.13275 6 Singlet-A 5.1097 242.65 0.0555 0.000 108 113 -0.22776 108 114 -0.12887 108 115 0.25231 109 113 0.47149 109 115 0.19975 110 113 0.14338 110 115 0.13386 112 116 -0.12469 7 Singlet-A 5.1280 241.78 0.0164 0.000 109 113 0.13060 110 119 -0.23763 112 116 0.54467 112 117 0.26776 8 Singlet-A 5.1951 238.65 0.0267 0.000 111 115 0.18391 111 116 0.52088 111 117 -0.36940 9 Singlet-A 5.2630 235.58 0.0026 0.000 110 113 -0.12113 111 114 -0.16435 111 115 0.65066 111 116 -0.10640 111 117 0.12069 10 Singlet-A 5.3183 233.13 0.0088 0.000 109 113 -0.12536 110 113 0.52824 112 116 0.26670 112 117 -0.33009 PT35987.200S Tue Oct 8 16:29:54 2024 -101.57070 -101.56995 -24.70716 -19.19325 -19.17676 -19.13261 -14.33753 -10.32605 -10.29506 -10.28849 -10.27717 -10.25588 -10.24450 -10.23652 -10.21180 -10.21162 -10.20417 -10.20278 -10.20176 -10.19870 -10.19831 -10.19640 -10.17821 -10.17786 -10.17692 -10.17499 -10.17015 -10.16388 -10.16071 -9.48539 -9.48450 -7.25020 -7.24938 -7.23999 -7.23978 -7.23910 -7.23891 -1.24576 -1.13451 -1.09442 -1.04608 -0.93775 -0.92314 -0.89800 -0.89071 -0.86099 -0.84210 -0.82196 -0.78362 -0.77466 -0.75936 -0.75420 -0.74162 -0.73346 -0.69561 -0.67356 -0.65862 -0.64380 -0.61730 -0.60830 -0.60299 -0.58644 -0.56769 -0.56474 -0.55352 -0.54610 -0.52982 -0.51188 -0.50792 -0.49949 -0.49216 -0.49142 -0.48755 -0.47607 -0.47100 -0.46465 -0.45747 -0.44500 -0.44196 -0.43961 -0.43435 -0.42994 -0.42534 -0.41950 -0.41443 -0.41146 -0.40424 -0.40159 -0.39583 -0.39068 -0.38656 -0.38198 -0.37848 -0.37628 -0.36789 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0.75046 0.75530 0.75612 0.76744 0.76827 0.77456 0.77652 0.78005 0.78393 0.78711 0.79011 0.79508 0.80076 0.80988 0.81371 0.81822 0.82470 0.82952 0.83666 0.84114 0.84339 0.84636 0.84990 0.85654 0.86053 0.86856 0.87090 0.87828 0.88184 0.88917 0.89599 0.90376 0.90668 0.91038 0.91395 0.91954 0.92847 0.93378 0.94332 0.94656 0.95098 0.95458 0.95871 0.96186 0.97127 0.98081 0.98807 0.99192 1.00334 1.00478 1.00948 1.01618 1.01997 1.02536 1.03084 1.03846 1.04070 1.04977 1.05151 1.06581 1.06923 1.07424 1.08068 1.08595 1.09208 1.09329 1.10373 1.10879 1.11599 1.12378 1.12451 1.12933 1.14709 1.15397 1.16448 1.17244 1.18823 1.19288 1.19642 1.20621 1.21546 1.22741 1.24587 1.24987 1.25303 1.27144 1.27708 1.28304 1.29824 1.30775 1.31633 1.32357 1.32907 1.34434 1.35788 1.36853 1.37479 1.38690 1.39567 1.39610 1.42268 1.42537 1.43992 1.44876 1.45778 1.46034 1.47381 1.47700 1.48794 1.49165 1.50039 1.50470 1.50866 1.51276 1.51775 1.52310 1.52801 1.53100 1.53770 1.55293 1.55802 1.57065 1.57547 1.58062 1.58549 1.58889 1.59436 1.59718 1.60565 1.60903 1.61751 1.62609 1.63216 1.63510 1.64172 1.64648 1.65037 1.66728 1.66878 1.67233 1.67719 1.68502 1.69603 1.70373 1.71262 1.71734 1.72954 1.73218 1.73570 1.74733 1.75472 1.75605 1.76407 1.76715 1.77153 1.78985 1.79351 1.80123 1.81067 1.81578 1.82541 1.83326 1.84073 1.84303 1.84944 1.86328 1.86947 1.88099 1.89429 1.90586 1.91359 1.92262 1.92900 1.93159 1.93470 1.94197 1.94719 1.96153 1.96615 1.97538 1.97924 1.98476 1.99316 1.99595 2.00621 2.01213 2.01855 2.02749 2.02950 2.04263 2.05019 2.05455 2.06092 2.06793 2.07530 2.08138 2.09595 2.09957 2.10257 2.11168 2.12928 2.13935 2.14707 2.16349 2.16770 2.18628 2.19972 2.20641 2.21523 2.22718 2.23245 2.24285 2.25524 2.28019 2.28125 2.30263 2.32210 2.32280 2.33444 2.33851 2.35052 2.35304 2.35734 2.38028 2.40055 2.41051 2.41778 2.42708 2.44485 2.45201 2.46163 2.47516 2.48346 2.49015 2.50226 2.51522 2.53176 2.53340 2.54787 2.56234 2.56519 2.57669 2.58532 2.60906 2.62056 2.62660 2.63771 2.64251 2.65244 2.65390 2.66735 2.69128 2.69175 2.71115 2.72443 2.72620 2.73076 2.73634 2.74281 2.75355 2.75797 2.76217 2.76759 2.77558 2.78000 2.78941 2.79265 2.80346 2.80786 2.81542 2.82176 2.82600 2.82658 2.83819 2.84326 2.85027 2.85812 2.86976 2.88160 2.89037 2.89573 2.90254 2.90796 2.92660 2.93832 2.94143 2.94716 2.95546 2.96532 2.97267 2.97876 2.99219 3.00743 3.01843 3.03586 3.05427 3.06168 3.07686 3.08138 3.09920 3.10351 3.10748 3.11871 3.12624 3.14605 3.15265 3.15860 3.16945 3.17754 3.19001 3.19569 3.21362 3.22648 3.24195 3.26865 3.31347 3.32149 3.34448 3.35806 3.37222 3.39072 3.39600 3.41454 3.42080 3.45685 3.46213 3.52452 3.55576 3.56429 3.58203 3.59816 3.63842 3.64455 3.66815 3.69132 3.70174 3.72084 3.78201 3.78547 3.79126 3.80971 3.83108 3.84344 3.85579 3.88802 3.91002 3.96755 3.97086 3.98109 4.00254 4.01220 4.03846 4.07724 4.09180 4.10747 4.13771 4.16374 4.16728 4.17924 4.19193 4.22933 4.26230 4.30960 4.33382 4.53775 4.55821 4.63879 4.84693 4.84864 4.87907 5.11828 5.14009 5.16955 5.24364 5.41716 5.44459 5.64707 5.88105 5.89223 6.35071 6.46567 6.75513 9.79268 9.84389 23.53361 23.56280 23.65357 23.77446 23.79858 23.86905 23.88383 23.92085 23.95243 23.95544 23.96765 23.98667 23.99577 24.01381 24.04226 24.08140 24.08662 24.10207 24.16925 24.18473 24.20017 24.35412 25.95377 26.01833 26.14417 26.19539 26.60710 26.69246 35.87613 49.92725 49.99012 50.02320 66.81456 215.78998 215.84964 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 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.085140 0.173356 -0.164797 0.132427 -0.266425 -0.062504 -0.319225 0.577452 0.352085 -0.234565 -0.529839 -0.558435 -1.764424 -0.431986 0.739750 0.441280 0.829024 -0.436319 -0.264062 -0.686112 -0.154202 0.188473 0.139239 -0.507618 0.489668 -0.538095 -0.120895 -0.206398 -0.099239 0.200558 0.204716 0.169507 0.171939 0.151583 0.164906 0.165528 0.163552 0.195290 0.243788 0.193429 0.168736 0.180650 0.186874 0.158145 0.159826 0.161500 0.156723 -0.00000 -2.1327 -3.6469 -3.8750 5.7327 -180.1778 -183.6139 -197.8558 6.5295 -9.1433 9.3197 7.0380 3.6019 -10.6400 6.5295 -9.1433 9.3197 49.0021 -69.6854 -32.5595 -91.1819 23.2744 -103.0005 -64.9080 52.4901 -0.3200 12.5709 -7391.9393 -7188.1009 -1632.1252 100.8457 -354.1030 -7.4497 222.3509 -157.7525 93.3648 -2464.1503 -1666.0070 -1550.0382 114.0451 -104.3171 199.7270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Cyfluthrin CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2351044 RMSD=6.049e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.4239896505 -0.7560724022 -1.6028074682 0 -4.5005217705 -1.1730392839 0.4236599649 0 3.6991386982 -3.1122075425 0.7409133464 0 1.0544983223 2.4676454468 -0.1944903678 0 1.3164911009 2.5893577677 2.0416270258 0 1.6213113688 -2.5353048807 -0.9280473815 0 3.0559266029 3.0088908824 -2.789257757 0 -1.8410794695 3.358286542 0.2654335555 0 -1.7483893803 1.8598038633 0.0819845698 0 -0.8912394306 2.5528938862 1.1566674309 0 -3.0400051709 3.9624501391 0.974360256 0 -1.3094611361 4.2396749531 -0.8489824342 0 -2.812292038 0.9371203222 0.5044303808 0 0.5810883162 2.5497397712 1.0763614429 0 -3.1755743926 -0.1721300923 -0.1374791202 0 2.4801747802 2.2740508692 -0.3418802079 0 2.8534578504 0.8254049635 -0.0879238557 0 2.785402332 2.6923605706 -1.7153284813 0 2.0789341778 -0.1869245834 -0.6562221742 0 3.9259349519 0.508480528 0.7432288714 0 2.3602995357 -1.514536482 -0.370161428 0 4.2298747018 -0.8239541788 1.0145143887 0 3.4374473909 -1.8144315049 0.4626693441 0 0.42924205 -2.9103213003 -0.3143762722 0 -0.0653647751 -2.3017926212 0.8370643649 0 -0.2611738492 -3.9514639102 -0.9319341239 0 -1.275954705 -2.7489608409 1.3685462328 0 -1.4649009952 -4.3869279995 -0.3867332193 0 -1.9787762335 -3.7886030775 0.7652644597 0 -1.1867623396 1.5562796152 -0.7918617335 0 -1.2207550494 2.4363248231 2.1816725736 0 -2.7878423387 4.962565994 1.3395342432 0 -3.8775203514 4.0592591523 0.2761998362 0 -3.3753786332 3.3714353596 1.8280157612 0 -2.1241544295 4.4705754219 -1.5423805354 0 -0.9376358832 5.1855656308 -0.4418893467 0 -0.5061486668 3.7701977309 -1.413943009 0 -3.3624804464 1.174510662 1.4077839172 0 3.0223070521 2.9326353527 0.3408711892 0 1.2363737225 0.0397911156 -1.2984772335 0 4.5189864272 1.2963366739 1.1922057571 0 5.0547709908 -1.0984962481 1.6604537401 0 0.4717011525 -1.4906574337 1.3114901129 0 0.1508907766 -4.4021307097 -1.827379819 0 -1.6684755923 -2.2700426535 2.2586377266 0 -2.004833521 -5.1948995161 -0.8681799124 0 -2.9212735322 -4.1242966748 1.1809088184 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.424,-.7561,-1.6028;-4.5005,-1.173,.4237;3.6991,-3.1122,.7409;1.0545,2.4676,-.1945;1.3165,2.5894,2.0416;1.6213,-2.5353,-.928;3.0559,3.0089,-2.7893;-1.8411,3.3583,.2654;-1.7484,1.8598,.082;-.8912,2.5529,1.1567;-3.04,3.9625,.9744;-1.3095,4.2397,-.849;-2.8123,.9371,.5044;.5811,2.5497,1.0764;-3.1756,-.1721,-.1375;2.4802,2.2741,-.3419;2.8535,.8254,-.0879;2.7854,2.6924,-1.7153;2.0789,-.1869,-.6562;3.9259,.5085,.7432;2.3603,-1.5145,-.3702;4.2299,-.824,1.0145;3.4374,-1.8144,.4627;.4292,-2.9103,-.3144;-.0654,-2.3018,.8371;-.2612,-3.9515,-.9319;-1.276,-2.749,1.3685;-1.4649,-4.3869,-.3867;-1.9788,-3.7886,.7653;-1.1868,1.5563,-.7919;-1.2208,2.4363,2.1817;-2.7878,4.9626,1.3395;-3.8775,4.0593,.2762;-3.3754,3.3714,1.828;-2.1242,4.4706,-1.5424;-.9376,5.1856,-.4419;-.5061,3.7702,-1.4139;-3.3625,1.1745,1.4078;3.0223,2.9326,.3409;1.2364,.0398,-1.2985;4.519,1.2963,1.1922;5.0548,-1.0985,1.6605;.4717,-1.4907,1.3115;.1509,-4.4021,-1.8274;-1.6685,-2.27,2.2586;-2.0048,-5.1949,-.8682;-2.9213,-4.1243,1.1809; 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 Cyfluthrin CONF22 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 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1483 A 1309 A 1309 1914 1483 112 112 3126.7938887854 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 -0.0605547493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931283 0.000000 6.966857 8.431812 0.000000 4.947281 6.670453 6.245307 0.000000 6.202016 7.114147 6.314801 2.254701 0.000000 4.470507 6.415584 2.726832 5.088113 5.930771 0.000000 6.753673 9.214732 7.095328 3.321367 5.151611 6.021655 0.000000 4.556101 5.256480 8.531553 3.064171 3.703561 6.938802 5.782204 0.000000 3.183986 4.109637 7.404772 2.881335 3.710248 5.629567 5.713658 1.512513 0.000000 4.573104 5.238969 7.303273 2.370399 2.378772 6.045553 5.599855 1.531389 1.539488 0.000000 5.411629 5.367460 9.773502 4.512827 4.690789 8.219966 7.227343 1.518227 2.624067 2.576292 0.000000 5.173772 6.410925 9.036815 3.026013 4.239669 7.382143 4.933164 1.517032 2.592903 2.653822 2.529074 0.000000 2.730958 2.703593 7.671487 4.216997 4.705286 5.810901 7.041066 2.619622 1.470270 2.593565 3.070066 3.872608 0.000000 5.209303 6.333077 6.472435 1.358647 1.214135 5.563937 4.612879 2.679225 2.625122 1.474520 3.888248 3.183867 3.800352 0.000000 1.747299 1.752764 7.528433 4.986500 5.705521 5.405526 7.482141 3.795663 2.492745 3.784013 4.283611 4.842793 1.332088 4.795258 0.000000 5.901052 7.822954 5.627619 1.446290 2.671083 4.920482 2.619377 4.496402 4.269897 3.699977 5.920774 4.299090 5.523932 2.386198 6.165475 0.000000 5.713790 7.637834 4.111805 2.438148 3.163666 3.676733 3.479340 5.345936 4.719730 4.307666 6.760355 5.437494 5.697726 3.080999 6.111200 1.517369 0.000000 6.248369 8.520638 6.368756 2.315054 4.035223 5.413262 1.151824 5.076535 4.947601 4.667495 6.540866 4.462359 6.272350 3.559898 6.799129 1.467824 2.477620 0.000000 4.636408 6.740015 3.624132 2.882604 3.945561 2.407945 3.964542 5.365117 4.402551 4.428894 6.788199 5.577917 5.151183 3.568574 5.280073 2.513206 1.395586 3.148188 0.000000 6.886547 8.598535 3.627785 3.600388 3.581213 4.167623 4.414457 6.450437 5.870373 5.249355 7.778666 6.623165 6.756068 3.932647 7.188206 2.526840 1.393364 3.480611 2.419393 0.000000 4.998410 6.915030 2.362103 4.194490 4.873213 1.378154 5.176613 6.465290 5.335910 5.426574 7.808227 6.841591 5.790616 4.666515 5.701061 3.790589 2.407943 4.437135 1.386921 2.789884 0.000000 7.150447 8.757328 2.364877 4.730680 4.603636 3.675169 5.526078 7.410043 6.619049 6.135888 8.704162 7.732865 7.276928 4.969837 7.522808 3.807741 2.414597 4.680065 2.797090 1.393326 2.426838 0.000000 6.304186 7.963935 1.352821 4.944339 5.136626 2.398354 5.829668 7.393156 6.366932 6.188109 8.694342 7.804215 6.828764 5.251799 6.840277 4.275437 2.759154 5.047773 2.397135 2.390241 1.394199 1.383300 0.000000 3.800233 5.278770 3.441892 5.415519 6.048507 1.392214 6.932646 6.692233 5.258638 5.809850 7.805864 7.377760 5.097136 5.636442 4.530307 5.575374 4.459120 6.237323 3.202379 5.003358 2.383340 4.534720 3.294552 0.000000 3.728986 4.595172 3.851948 5.006569 5.223394 2.452555 7.148149 5.959565 4.552099 4.934794 6.935998 6.868867 4.259907 4.900258 3.893405 5.367311 4.376585 6.291514 3.361635 4.882306 2.821527 4.545831 3.556316 1.393111 0.000000 3.916423 5.246842 4.380279 6.593920 7.356184 2.355689 7.930911 7.573787 6.083640 6.860460 8.601506 8.258362 5.698210 6.856260 4.838208 6.827898 5.764699 7.350900 4.441157 6.342646 3.623027 5.808571 4.493509 1.393567 2.426749 0.000000 3.757463 3.711357 5.027666 5.923434 5.972559 3.703261 8.318977 6.231749 4.808237 5.320015 6.950561 7.332093 4.085856 5.622296 3.537898 6.501132 5.652384 7.457405 4.681773 6.169409 4.215359 5.843385 4.889797 2.401242 1.395694 2.787114 0.000000 3.947379 4.494531 5.437261 7.305444 7.893139 3.639538 8.994895 7.781721 6.270703 7.132482 8.604978 8.640377 5.563733 7.378623 4.555552 7.741723 6.775391 8.363407 5.501947 7.369054 4.783625 6.862124 5.601093 2.402786 2.793595 1.391342 2.408245 0.000000 3.873270 3.649256 5.718113 7.018727 7.291521 4.171174 9.175445 7.165670 5.694247 6.445969 7.826158 8.216266 4.805751 6.842827 3.914863 7.606825 6.735539 8.417460 5.608719 7.302810 5.028732 6.884665 5.772729 2.781287 2.424233 2.420158 1.392395 1.396123 0.000000 2.745057 4.461802 6.929372 2.492126 3.919463 4.964362 4.909183 2.189345 1.082201 2.208470 3.513361 2.686806 2.169350 2.757266 2.714957 3.763523 4.165703 4.233387 3.704313 5.440042 4.710562 6.186151 5.858230 4.773886 4.335395 5.586732 4.817719 5.963489 5.623140 0.000000 5.095239 5.184109 7.554294 3.289971 2.545712 6.516502 6.582400 2.215127 2.240416 1.082961 2.663894 3.527720 2.755675 2.116888 4.000478 4.482358 4.934100 5.594772 5.081637 5.681032 5.911439 6.457634 6.536264 6.126938 5.058918 7.170717 5.248944 7.294731 6.428883 3.101216 0.000000 6.441474 6.435662 10.375030 4.831298 4.792766 8.988917 7.417102 2.150294 3.505571 3.071980 1.094153 2.738209 4.111230 4.152190 5.356959 6.148762 7.139888 6.748857 7.361101 8.078939 8.448626 9.101528 9.243961 8.664145 7.774012 9.539578 7.858390 9.599126 8.807232 4.325401 3.089798 0.000000 5.369436 5.271321 10.442780 5.203805 5.679357 8.670388 7.653299 2.153734 3.067331 3.458646 1.094638 2.809540 3.306743 4.774735 4.309120 6.632441 7.476394 7.087252 7.374201 8.586039 8.390195 9.493194 9.383164 8.214136 7.437075 8.871822 7.369751 8.808989 8.089089 3.826988 3.650088 1.770322 0.000000 5.450872 4.887782 9.657547 4.952896 4.761399 8.212940 7.925424 2.189957 2.825022 2.700309 1.091101 3.491157 2.827514 4.110207 4.057086 6.340363 6.996535 7.139443 6.970143 7.917225 7.848739 8.723701 8.670178 7.650193 6.642567 8.422615 6.486751 8.291396 7.371980 3.866341 2.375270 1.765081 1.770136 0.000000 5.235590 6.431394 9.829688 3.991537 5.312451 7.967953 5.524895 2.141380 3.097723 3.533050 2.725978 1.094459 4.141047 4.226790 4.963260 5.240779 6.338717 5.224529 6.335893 7.584576 7.570072 8.656988 8.628612 7.906040 7.467620 8.647201 7.830367 8.956869 8.576735 3.152000 4.338534 2.997994 2.559435 3.759420 0.000000 6.233782 7.339972 9.578713 3.378890 4.241372 8.148399 5.118261 2.157653 3.463013 3.080340 2.814557 1.094846 4.739108 3.399880 5.814287 4.490919 5.788669 4.658190 6.165167 6.850836 7.468125 8.058449 8.304188 8.211455 7.645725 9.175132 8.145480 9.587163 9.114653 3.654622 3.810716 2.578073 3.229108 3.792905 1.769214 0.000000 4.919442 6.615693 8.348374 2.370512 4.081343 6.672447 3.893515 2.184495 2.725906 2.870220 3.487317 1.088531 4.126110 2.978795 4.929213 3.507977 4.660160 3.476618 4.787025 5.910631 6.102001 7.030900 7.089549 6.834716 6.490793 7.740569 7.129816 8.277262 8.003315 2.398261 3.901068 3.769550 3.782365 4.347619 1.767758 1.770406 0.000000 3.697509 2.788302 8.287770 4.873313 4.929130 6.637546 7.885180 2.896291 2.198331 2.840780 2.839798 4.324710 1.084024 4.189610 2.058206 6.197333 6.402883 7.060748 5.976840 7.348893 6.568278 7.860813 7.487726 5.833425 4.825078 6.431796 4.443957 6.144160 5.192299 3.117361 2.603472 3.832001 3.141261 2.236792 4.593579 5.038822 4.781042 0.000000 6.859052 8.570669 6.095758 2.091674 2.433150 5.785440 3.131238 4.882561 4.896686 4.015666 6.181703 4.678495 6.168580 2.578198 6.948534 1.092607 2.157034 2.083702 3.408196 2.618198 4.552050 4.002996 4.766741 6.426000 6.097472 7.732535 7.198035 8.616290 8.388444 4.570963 4.651715 6.235045 6.991501 6.582897 5.691921 4.622722 4.028757 6.707818 0.000000 3.758228 6.111357 4.489924 2.673264 4.202738 2.629927 3.787975 4.788418 3.758581 4.107330 6.232212 4.931769 4.521877 3.516973 4.567068 2.730208 2.167392 3.099900 1.083420 3.409102 2.130942 3.880339 3.374093 3.212955 3.426087 4.278682 4.604557 5.265359 5.408588 2.903099 4.887975 6.883831 6.692357 6.491770 5.566371 5.651465 4.118938 5.455355 3.774330 0.000000 7.760760 9.382964 4.506781 3.911211 3.556599 5.251045 4.574433 6.749888 6.389842 5.554345 8.018352 6.841088 7.372226 4.134184 7.945484 2.732416 2.152787 3.661687 3.401559 1.083516 3.873232 2.147276 3.373252 6.057373 5.838573 7.409542 7.069432 8.402348 8.261950 6.046459 5.934918 8.176349 8.886739 8.187264 7.853985 6.897180 6.177700 7.885356 2.375351 4.307894 0.000000 8.166884 9.635291 2.595829 5.671011 5.265007 4.533586 6.376985 8.328370 7.584596 6.995820 9.571275 8.677372 8.207972 5.802123 8.475217 4.691691 3.406464 5.560264 3.879891 2.167475 3.399509 1.083081 2.136115 5.345856 5.323691 6.566519 6.548842 7.583593 7.583457 7.212380 7.221416 9.916958 10.406941 9.543364 9.633778 8.934104 8.004994 8.722415 4.703427 4.962976 2.498309 0.000000 4.173460 5.060842 3.656684 4.275019 4.230047 2.725513 6.613644 5.473157 4.203103 4.269881 6.494776 6.377844 4.162939 4.048711 4.140126 4.576093 3.604895 5.657958 2.855663 4.031278 2.528898 3.828388 3.101770 2.158863 1.082340 3.409637 2.154271 3.875922 3.403492 4.056897 4.363807 7.229765 7.126649 6.221476 7.100658 7.045035 6.005062 4.670476 5.197423 3.120725 4.915494 4.613035 0.000000 4.469249 6.093427 4.566190 7.118754 8.075193 2.540861 8.017960 8.280815 6.816507 7.639564 9.380713 8.818769 6.536466 7.546210 5.640394 7.225211 6.136506 7.568686 4.780892 6.706198 3.917036 6.125179 4.768854 2.142931 3.399625 1.083845 3.870762 2.164827 3.410821 6.193890 8.044774 10.313246 9.604596 9.285732 9.164168 9.748251 8.209116 7.342274 8.169770 4.603116 7.789139 6.864913 4.293262 0.000000 4.215883 3.548386 5.641278 5.989834 5.707091 4.587813 8.698756 5.973336 4.669030 5.007909 6.509564 7.222369 3.830333 5.448726 3.523345 6.680028 5.961210 7.762402 5.184483 6.427603 4.869538 6.199157 5.431716 3.380943 2.142859 3.871359 1.084296 3.394206 2.152319 4.917147 4.728242 7.376202 6.990708 5.909757 7.751859 7.963232 7.164032 3.931737 7.262860 5.140676 7.220874 6.850722 2.466756 4.954940 0.000000 4.518690 4.906391 6.281886 8.278162 8.949460 4.497327 9.828734 8.629536 7.123020 8.085073 9.398063 9.460185 6.335433 8.393311 5.208913 8.727973 7.775337 9.266763 6.465439 8.384462 5.731272 7.843551 6.543481 3.383891 3.878075 2.142556 3.393645 1.084498 2.155572 6.800991 8.255420 10.424069 9.510837 9.084600 9.689695 10.443883 9.105871 6.898739 9.632797 6.171918 9.430883 8.544737 4.960403 2.489115 4.294754 0.000000 4.397875 3.431817 6.711764 7.819986 7.985777 5.254300 10.117881 7.615377 6.196188 6.979004 8.090255 8.756393 5.107587 7.537920 4.174019 8.510780 7.710837 9.349928 6.624200 8.278795 6.091936 7.877745 6.803284 3.864656 3.405285 3.401486 2.152633 2.155806 1.083398 6.258538 6.850916 9.089227 8.288757 7.537304 9.051162 9.656181 8.653850 5.321982 9.264562 6.385375 9.205480 8.544163 4.297137 4.308734 2.483800 2.486929 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4269,.3624,1.6792;-4.5981,.4324,-.2889;3.1516,3.714,-.8076;1.5011,-2.2316,.1567;1.7189,-2.3017,-2.0864;1.2451,2.7938,.9112;3.6344,-2.4382,2.6939;-1.2168,-3.5918,-.2334;-1.3704,-2.0994,-.0417;-.4391,-2.6367,-1.1435;-2.3169,-4.3857,-.915;-.5156,-4.3751,.8602;-2.5844,-1.3661,-.4293;1.0137,-2.388,-1.1019;-3.11,-.3348,.2299;2.8779,-1.8031,.2679;2.9973,-.3118,.0147;3.2858,-2.1683,1.6298;2.0805,.5555,.6105;3.979,.182,-.842;2.1286,1.9122,.3267;4.0489,1.5472,-1.1116;3.1177,2.39,-.5319;-.009,2.9662,.3318;-.4262,2.2868,-.8106;-.8464,3.8758,.9748;-1.7084,2.5271,-1.3068;-2.1202,4.1057,.4646;-2.5582,3.4331,-.6778;-.8438,-1.7088,.8193;-.8111,-2.574,-2.1586;-1.9115,-5.3287,-1.2939;-3.1073,-4.6229,-.1957;-2.7692,-3.8566,-1.7552;-1.2612,-4.7407,1.5731;-.0024,-5.2446,.4367;.2132,-3.7797,1.4073;-3.1115,-1.6895,-1.3196;3.5036,-2.3601,-.4336;1.3053,.1895,1.273;4.6827,-.4946,-1.3121;4.7987,1.9574,-1.7769;.2256,1.578,-1.3048;-.4911,4.3865,1.8624;-2.0395,1.9918,-2.1897;-2.7741,4.8109,.9659;-3.5544,3.6079,-1.0661; 0.1572029 0.1447953 0.0886240 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= 1309 RedAO= T EigKep= 1.08D-06 NBF= 1309 NBsUse= 1303 1.00D-06 EigRej= 9.93D-07 NBFU= 1303 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= 1440 1440 1440 1440 1440 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.24015688366 -2150.32934412478 -0.089187241125 -2150.32904006697 0.000304057814 -2150.32992829326 -0.000888226296 -2150.32998007872 -0.000051785459 -2150.32998524734 -0.000005168614 -2150.32998631391 -0.000001066574 -2150.32998639646 -0.000000082549 -2150.32998641608 -0.000000019624 -2150.32998641713 -0.000000001045 -2150.32998641756 -0.000000000427 -2150.32998641734 0.000000000217 -2150.32998641670 0.000000000638 -2150.32998642 13 2.142612462311e+03 -1.130889672549e+04 3.889219311986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.62971 1.63778 1.63871 1.64341 1.64810 1.65269 1.66185 1.66469 1.67063 1.67533 1.68407 1.68658 1.69103 1.70132 1.70619 1.70851 1.71798 1.72395 1.73625 1.73647 1.74348 1.74790 1.75455 1.75828 1.77106 1.77816 1.79202 1.79545 1.79664 1.80039 1.80565 1.81182 1.81566 1.82308 1.84066 1.84531 1.85340 1.85535 1.86681 1.87508 1.87599 1.87965 1.88603 1.89177 1.90158 1.90710 1.92049 1.92428 1.93507 1.93834 1.95066 1.96062 1.96108 1.96902 1.97532 1.97969 1.98307 1.99418 2.00315 2.00795 2.01365 2.01763 2.03148 2.03735 2.04701 2.04766 2.05663 2.06155 2.06454 2.07273 2.07426 2.08182 2.08707 2.09500 2.10392 2.10797 2.11270 2.12257 2.12670 2.13116 2.13636 2.13805 2.14420 2.15498 2.16491 2.16867 2.17583 2.18461 2.18978 2.19491 2.20525 2.21203 2.21735 2.22000 2.22544 2.23310 2.23709 2.25269 2.26240 2.27245 2.27971 2.29200 2.29635 2.30981 2.31533 2.32739 2.33580 2.34868 2.36234 2.36985 2.37367 2.38044 2.38622 2.39476 2.40406 2.40702 2.41119 2.41669 2.41939 2.42085 2.43122 2.43983 2.44874 2.45918 2.46196 2.46544 2.47087 2.48572 2.49443 2.49869 2.51108 2.51826 2.52773 2.53465 2.54635 2.55557 2.55964 2.56696 2.59288 2.59848 2.60436 2.61792 2.63870 2.64406 2.66268 2.66341 2.67362 2.69692 2.69977 2.72273 2.73198 2.73627 2.75753 2.76680 2.77257 2.77898 2.78957 2.79196 2.79476 2.80948 2.81190 2.81837 2.82921 2.83040 2.83496 2.84054 2.84587 2.85581 2.85815 2.86039 2.86888 2.87228 2.88090 2.88598 2.88902 2.89340 2.90081 2.90396 2.90823 2.91608 2.92204 2.93196 2.93926 2.94330 2.94561 2.94903 2.95290 2.95378 2.95976 2.96820 2.97238 2.97621 2.98305 2.99331 2.99922 3.00274 3.00448 3.00641 3.01889 3.02014 3.02944 3.03720 3.04142 3.04944 3.05135 3.06156 3.06893 3.07286 3.07719 3.08818 3.09151 3.09406 3.09843 3.11444 3.11704 3.12748 3.13680 3.13847 3.14561 3.15107 3.15839 3.16126 3.17286 3.17442 3.18178 3.18978 3.19481 3.19841 3.20630 3.21038 3.22806 3.22947 3.23202 3.23739 3.24643 3.25324 3.25456 3.26309 3.26797 3.27285 3.28178 3.28665 3.29219 3.29413 3.30543 3.30664 3.31105 3.31641 3.32453 3.32689 3.33212 3.33374 3.34658 3.35096 3.35571 3.36144 3.37708 3.38174 3.39094 3.39393 3.40664 3.40997 3.41293 3.41660 3.42123 3.42679 3.43751 3.44516 3.44903 3.45432 3.45787 3.47381 3.47968 3.48831 3.49083 3.50317 3.51186 3.52017 3.52702 3.53379 3.53673 3.54797 3.55663 3.55974 3.56712 3.57344 3.57762 3.59055 3.59307 3.60188 3.60857 3.61239 3.61491 3.62173 3.63731 3.63969 3.64681 3.65145 3.66151 3.66865 3.67353 3.67649 3.67989 3.68639 3.70007 3.70248 3.71456 3.72186 3.73183 3.74201 3.74607 3.75942 3.76104 3.76614 3.77037 3.77744 3.78291 3.79374 3.80426 3.81205 3.82505 3.83229 3.84019 3.84429 3.85106 3.86069 3.87827 3.88134 3.89468 3.90226 3.91989 3.92406 3.94709 3.95194 3.96472 3.97137 3.99319 4.00102 4.00620 4.01307 4.03961 4.06562 4.06667 4.07485 4.08467 4.11858 4.12204 4.13552 4.14695 4.17875 4.18560 4.19417 4.20326 4.20941 4.21277 4.22130 4.22891 4.23397 4.24175 4.25983 4.27085 4.27484 4.28500 4.30335 4.30778 4.31556 4.32092 4.33657 4.34147 4.34270 4.35136 4.35597 4.35911 4.36058 4.36684 4.37058 4.37730 4.37889 4.38550 4.38949 4.39513 4.39928 4.40651 4.41558 4.41733 4.42024 4.42893 4.43818 4.44695 4.45057 4.47147 4.48044 4.48450 4.49247 4.49894 4.50383 4.51042 4.51810 4.52388 4.53079 4.54021 4.55607 4.56881 4.57196 4.57488 4.58167 4.58681 4.59418 4.60042 4.60347 4.61206 4.61680 4.63512 4.65054 4.65422 4.66332 4.69402 4.70031 4.71092 4.72266 4.73362 4.74483 4.75394 4.75746 4.76288 4.77441 4.78421 4.78675 4.79878 4.81397 4.82520 4.85068 4.86167 4.89692 4.90693 4.92439 4.92981 4.94770 4.95455 4.96939 4.99149 5.01421 5.03525 5.08778 5.09161 5.12768 5.15646 5.19111 5.19863 5.21381 5.21862 5.21954 5.22919 5.24336 5.25102 5.26125 5.28080 5.29230 5.30686 5.31295 5.32254 5.34459 5.34956 5.36808 5.36969 5.41321 5.42111 5.44764 5.47375 5.50140 5.51059 5.52750 5.55876 5.57074 5.58303 5.59447 5.62256 5.65092 5.65499 5.67434 5.68879 5.71308 5.71525 5.73574 5.75620 5.77355 5.78958 5.79981 5.80789 5.83074 5.84778 5.85103 5.86327 5.86908 5.87324 5.88046 5.90209 5.90601 5.93951 5.95826 5.97515 5.98862 6.00326 6.01864 6.03222 6.08206 6.13576 6.21434 6.29298 6.32675 6.34349 6.41595 6.48780 6.52615 6.52969 6.60675 6.62379 6.66320 6.68855 6.72221 6.75388 6.76316 6.80350 6.89007 6.91543 6.93213 6.94389 7.04637 7.05927 7.10028 7.10748 7.11582 7.11945 7.13417 7.14837 7.15757 7.17882 7.18822 7.20152 7.21125 7.22927 7.24020 7.24649 7.25446 7.26476 7.27949 7.28460 7.29354 7.30538 7.31510 7.31994 7.32218 7.32688 7.33959 7.34321 7.35593 7.36893 7.38751 7.39923 7.40180 7.41761 7.42934 7.44570 7.46033 7.46242 7.47014 7.47879 7.49183 7.50176 7.50769 7.51584 7.53357 7.54798 7.55694 7.56343 7.58957 7.61751 7.62786 7.63097 7.63406 7.63771 7.65926 7.67342 7.68638 7.69234 7.70073 7.71160 7.71760 7.73252 7.74821 7.77740 7.80717 7.83432 7.85811 7.86702 7.90830 7.91148 7.92304 7.95999 7.96071 7.96267 7.96612 7.97451 7.98263 7.99298 8.01134 8.03203 8.04570 8.05114 8.11249 8.12243 8.12564 8.15081 8.17025 8.21292 8.21954 8.25736 8.27389 8.29114 8.30207 8.30824 8.31862 8.33618 8.36048 8.41638 8.44369 8.47397 8.49025 8.51594 8.54689 8.60089 8.61264 8.68641 8.69273 8.72869 8.80732 8.96820 9.02796 9.38485 9.39232 10.05920 10.09458 10.19725 10.20419 10.89053 10.89913 11.17753 14.41714 14.45185 14.45993 14.49542 14.49982 14.52072 14.59500 14.64323 14.68947 14.80487 14.97766 15.03099 15.10382 15.14133 15.23544 19.33821 19.36375 19.39517 19.49198 19.74915 24.04851 24.07784 24.08723 24.33140 24.44902 24.57941 24.61689 24.65357 24.75295 24.97408 24.97485 24.98545 25.00194 25.15243 25.24911 25.38180 25.39224 25.41359 25.42927 25.71428 25.80734 25.81315 26.23262 26.43550 26.64496 26.75345 27.91307 28.40540 37.01927 50.24334 50.31247 50.50411 67.03601 216.08296 216.12932 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 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.750703 -0.711612 -0.560249 -0.317915 -0.767875 -0.823878 -1.142567 0.296389 0.293650 -0.383093 -0.477215 -0.517414 0.105069 0.661036 0.628305 0.860427 0.453762 0.667726 -0.339484 -0.359015 0.636797 -0.209759 0.242431 0.275295 -0.275216 -0.281973 0.227468 -0.096105 -0.314367 0.184443 0.157437 0.152641 0.160490 0.165607 0.153894 0.156651 0.188454 0.179010 0.181486 0.195896 0.162604 0.171198 0.193911 0.154136 0.124112 0.152880 0.145235 -0.00000 -2.1332 -3.4383 -3.7667 5.5282 -180.2786 -182.5377 -197.3790 7.2586 -9.2039 9.3204 6.4531 4.1941 -10.6472 7.2586 -9.2039 9.3204 46.9485 -65.6800 -32.4903 -87.9636 24.6820 -101.1160 -64.5336 52.8234 -0.5733 13.1801 -7388.1919 -7164.7098 -1629.3533 109.6037 -353.5012 7.1771 218.7676 -158.8159 93.7820 -2458.2962 -1663.5120 -1546.9882 114.7716 -104.8140 199.9037 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 APULGAR 2024-10-08T00:00:00.000 0 Single Point Cyfluthrin CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3299864 RMSD=1.822e-09 Dipole=-1.0140846,1.204475,1.5004218 Quadrupole=6.8117275,1.5046159,-8.3163434,-4.5701077,5.2356476,8.0286075 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.4239896505 -0.7560724022 -1.6028074682 0 -4.5005217705 -1.1730392839 0.4236599649 0 3.6991386982 -3.1122075425 0.7409133464 0 1.0544983223 2.4676454468 -0.1944903678 0 1.3164911009 2.5893577677 2.0416270258 0 1.6213113688 -2.5353048807 -0.9280473815 0 3.0559266029 3.0088908824 -2.789257757 0 -1.8410794695 3.358286542 0.2654335555 0 -1.7483893803 1.8598038633 0.0819845698 0 -0.8912394306 2.5528938862 1.1566674309 0 -3.0400051709 3.9624501391 0.974360256 0 -1.3094611361 4.2396749531 -0.8489824342 0 -2.812292038 0.9371203222 0.5044303808 0 0.5810883162 2.5497397712 1.0763614429 0 -3.1755743926 -0.1721300923 -0.1374791202 0 2.4801747802 2.2740508692 -0.3418802079 0 2.8534578504 0.8254049635 -0.0879238557 0 2.785402332 2.6923605706 -1.7153284813 0 2.0789341778 -0.1869245834 -0.6562221742 0 3.9259349519 0.508480528 0.7432288714 0 2.3602995357 -1.514536482 -0.370161428 0 4.2298747018 -0.8239541788 1.0145143887 0 3.4374473909 -1.8144315049 0.4626693441 0 0.42924205 -2.9103213003 -0.3143762722 0 -0.0653647751 -2.3017926212 0.8370643649 0 -0.2611738492 -3.9514639102 -0.9319341239 0 -1.275954705 -2.7489608409 1.3685462328 0 -1.4649009952 -4.3869279995 -0.3867332193 0 -1.9787762335 -3.7886030775 0.7652644597 0 -1.1867623396 1.5562796152 -0.7918617335 0 -1.2207550494 2.4363248231 2.1816725736 0 -2.7878423387 4.962565994 1.3395342432 0 -3.8775203514 4.0592591523 0.2761998362 0 -3.3753786332 3.3714353596 1.8280157612 0 -2.1241544295 4.4705754219 -1.5423805354 0 -0.9376358832 5.1855656308 -0.4418893467 0 -0.5061486668 3.7701977309 -1.413943009 0 -3.3624804464 1.174510662 1.4077839172 0 3.0223070521 2.9326353527 0.3408711892 0 1.2363737225 0.0397911156 -1.2984772335 0 4.5189864272 1.2963366739 1.1922057571 0 5.0547709908 -1.0984962481 1.6604537401 0 0.4717011525 -1.4906574337 1.3114901129 0 0.1508907766 -4.4021307097 -1.827379819 0 -1.6684755923 -2.2700426535 2.2586377266 0 -2.004833521 -5.1948995161 -0.8681799124 0 -2.9212735322 -4.1242966748 1.1809088184