Gaussian 16 GINC-HAMILTON24 ALCAMI Optimization Cyfluthrin CONF28 gas EM64L-G16RevC.01 20-Sep-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 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:-4.6958,3.0714,1.2143;-5.529,3.8798,-1.4253;5.0694,-3.5659,-.2367;1.2525,1.3689,-.7893;.1562,1.4542,1.1676;2.4655,-3.4921,.1516;3.8519,3.377,-1.2253;-2.0348,.1205,-.6906;-2.4197,1.5118,-.2783;-1.0581,1.2677,-.8861;-2.6127,-.4783,-1.9502;-1.8108,-.9013,.397;-3.4108,2.3009,-1.0218;.1379,1.3872,-.0297;-4.4069,2.9888,-.4766;2.508,1.4228,-.1297;3.2205,.0881,-.2147;3.2637,2.5106,-.7542;2.4844,-1.0726,.0067;4.5843,.0049,-.4432;3.1056,-2.3105,.0021;5.2136,-1.2331,-.4496;4.4783,-2.3735,-.2269;1.2863,-3.5755,.8383;.2759,-4.3335,.2656;1.1136,-2.9916,2.0865;-.9144,-4.5146,.9537;-.0871,-3.1688,2.7559;-1.1041,-3.9284,2.1958;-2.4034,1.6816,.7922;-.9052,1.5714,-1.9158;-1.9788,-1.2922,-2.3047;-3.6047,-.8885,-1.7557;-2.7058,.2382,-2.7653;-1.4533,-.467,1.3274;-2.7488,-1.4138,.6146;-1.095,-1.663,.0805;-3.3386,2.332,-2.1019;2.3617,1.6865,.9237;1.4187,-1.0286,.1875;5.1733,.894,-.624;6.2772,-1.312,-.6291;.4341,-4.7881,-.7035;1.9077,-2.4112,2.5385;-1.6987,-5.1131,.5098;-.2225,-2.7134,3.7278;-2.0358,-4.0656,2.7273; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491478/Gau-1925995.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491478/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF28 gas 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 1.7174 1.7185 1.3309 1.349 1.4192 1.1993 1.3521 1.3671 1.1482 1.5013 1.5192 1.5097 1.509 1.5109 1.469 1.0839 1.4759 1.0844 1.0908 1.091 1.0893 1.0872 1.0908 1.092 1.3276 1.083 1.5154 1.4644 1.0957 1.3922 1.3853 1.385 1.0818 1.3888 1.0817 1.3931 1.375 1.0815 1.3868 1.3889 1.3867 1.0821 1.386 1.0824 1.3866 1.0819 1.3874 1.0818 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 117.95 121.1427 119.9068 117.8829 115.9906 120.5738 112.9269 122.1275 114.3682 119.417 114.1455 115.2013 120.4926 115.1097 118.9304 117.6355 114.4584 110.1592 110.3952 113.338 107.8093 107.2953 107.6363 113.2668 109.528 111.1477 107.4363 108.1282 107.0829 125.2155 118.3784 116.4059 123.3868 109.9832 126.599 114.1296 123.7431 122.1272 110.8792 106.6487 109.7485 112.8103 109.1876 107.4676 118.4756 121.6723 119.7822 120.495 120.8981 118.6068 120.0269 120.9449 119.0273 124.6364 116.4317 118.8746 119.7511 120.7594 119.4895 118.6409 120.2874 121.0698 117.0246 122.2108 120.6834 119.4622 119.5299 121.0001 119.2112 120.6293 120.1575 120.4469 119.4078 120.1441 120.6651 119.2426 120.0906 119.5243 120.3022 120.1728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 -1 -2 179.7331 estimate D2E/DX2|estimate D2E/DX2 181.2185 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 0.4455 -177.65 108.7304 -128.098 -11.9791 -26.9052 155.8869 135.2916 -47.9664 3.5745 150.3371 -140.791 5.9716 -141.2578 2.5074 1.058 144.8232 158.6438 -82.403 38.4244 89.7945 -151.2523 -30.4248 -55.3529 63.6002 -175.5723 -29.6466 90.2594 -151.6164 40.2352 160.1412 -81.7346 -176.3927 -56.4867 61.6374 137.2007 -8.2238 -4.8411 -150.2655 133.7713 -46.0468 -154.3987 25.7831 -12.738 167.4439 121.2367 -56.7825 -169.2221 12.7586 -22.748 159.2327 0.2557 -179.6513 -179.9229 0.17 -43.5351 139.5148 -163.0782 19.9717 77.506 -99.4441 -176.9264 2.9632 0.083 179.9726 176.845 -3.5002 -0.0661 179.5887 -177.1035 0.0412 3.0044 -179.8509 -0.076 179.8547 -179.7375 0.1933 -2.3084 177.1906 -179.6851 -0.1861 179.6949 0.2041 -0.2367 -179.7275 176.3871 -2.6054 -0.4076 -179.4001 -176.9333 2.5448 -0.3082 179.1699 0.9225 -179.4778 179.8998 -0.5005 0.5204 -179.9431 -178.9602 0.5762 -0.7144 179.5855 179.6889 -0.0112 -0.014 179.6864 -179.5465 0.154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2965.3243672958 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= 1.23D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 7.72D-07 NBFU= 759 Berny optimization. local minimum Step number 56 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00181 0.00218 0.00368 0.00503 0.00669 0.01010 0.01743 0.01799 0.01912 0.02049 0.02126 0.02207 0.02218 0.02232 0.02248 0.02258 0.02261 0.02266 0.02270 0.02272 0.02282 0.02308 0.02321 0.02360 0.02414 0.02426 0.02584 0.02689 0.02789 0.03039 0.03064 0.03366 0.04347 0.04700 0.04741 0.05533 0.05617 0.05728 0.05857 0.05931 0.06424 0.07534 0.08099 0.08811 0.09818 0.10312 0.12431 0.12904 0.15127 0.15424 0.15735 0.15820 0.15980 0.15989 0.15996 0.16003 0.16003 0.16023 0.16043 0.16066 0.16082 0.16186 0.16241 0.16669 0.18431 0.18788 0.20392 0.21540 0.21675 0.21969 0.22073 0.22414 0.23023 0.23576 0.23727 0.24224 0.24683 0.24823 0.25083 0.25301 0.25486 0.25740 0.26637 0.29604 0.30004 0.30770 0.31333 0.31932 0.32739 0.33018 0.33804 0.34024 0.34386 0.34601 0.34721 0.34747 0.34758 0.34953 0.35455 0.35515 0.35562 0.35641 0.35682 0.35759 0.35773 0.35782 0.35812 0.35840 0.35859 0.35903 0.36166 0.36465 0.38241 0.39902 0.41845 0.42689 0.43183 0.43551 0.44155 0.46197 0.46705 0.47986 0.48121 0.48298 0.48819 0.49221 0.50397 0.52173 0.58243 0.59238 0.60958 0.94458 1.03884 1.36810 -1.15984523e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 3.29748 3.30146 2.54460 2.57445 2.75471 2.28438 2.58082 2.62837 2.17648 2.85938 2.89577 2.86838 2.86675 2.89107 2.78225 2.04747 2.79431 2.04626 2.06668 2.06768 2.06175 2.05757 2.06753 2.06891 2.51909 2.04781 2.86349 2.76968 2.06466 2.64137 2.63565 2.63219 2.04412 2.63183 2.04672 2.64381 2.61377 2.04603 2.63150 2.62602 2.63042 2.04571 2.63515 2.04648 2.63648 2.04800 2.63416 2.04822 2.04759 2.02510 2.08512 2.09524 2.04937 2.02504 2.09377 1.97851 2.14569 1.99099 2.08436 1.97192 2.01621 2.11315 2.01713 2.06235 2.05605 1.99432 1.91932 1.92227 1.97207 1.88477 1.87856 1.88422 1.95922 1.91034 1.92447 1.89455 1.89166 1.88173 2.19149 2.06438 2.02732 2.15151 1.92398 2.20760 1.99016 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0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 3.29748 3.30146 2.54461 2.57445 2.75471 2.28439 2.58082 2.62835 2.17648 2.85939 2.89577 2.86838 2.86675 2.89107 2.78225 2.04747 2.79431 2.04626 2.06668 2.06768 2.06175 2.05757 2.06752 2.06891 2.51908 2.04781 2.86348 2.76968 2.06466 2.64137 2.63565 2.63219 2.04412 2.63183 2.04672 2.64381 2.61377 2.04603 2.63149 2.62603 2.63042 2.04571 2.63514 2.04648 2.63647 2.04800 2.63416 2.04822 2.04759 2.02509 2.08514 2.09523 2.04937 2.02504 2.09377 1.97851 2.14568 1.99100 2.08436 1.97193 2.01621 2.11315 2.01714 2.06234 2.05607 1.99431 1.91932 1.92227 1.97207 1.88478 1.87856 1.88422 1.95922 1.91034 1.92446 1.89456 1.89166 1.88173 2.19149 2.06438 2.02732 2.15151 1.92398 2.20760 1.99016 2.16460 2.12843 1.93394 1.84723 1.88932 1.97857 1.91977 1.89163 2.06317 2.11858 2.10023 2.09943 2.09682 2.08661 2.08880 2.10360 2.09074 2.17297 2.04176 2.06770 2.08608 2.12396 2.07314 2.07356 2.08557 2.12405 2.11084 2.05364 2.11716 2.07845 2.08987 2.11485 2.07871 2.07963 2.12484 2.10101 2.08536 2.09680 2.10037 2.08593 2.09688 2.09062 2.09577 2.09679 3.15936 3.15104 0.04326 -3.08420 1.52795 -2.60354 -0.57857 0.40428 -2.77994 1.01725 -2.18345 0.05429 2.64439 -2.47124 0.11886 -2.48370 0.04909 -0.00070 2.53209 2.76202 -1.44602 0.66267 1.55348 -2.65455 -0.54587 -0.97240 1.10275 -3.07175 -0.57435 1.53059 -2.68537 0.64415 2.74908 -1.46688 -3.13975 -1.03482 1.03241 2.36127 -0.15253 -0.09866 -2.61245 2.44223 -0.69847 -2.58412 0.55837 -0.14065 3.00184 2.24719 -0.87970 -2.82814 0.32815 -0.29294 2.86336 0.00028 -3.14123 3.14099 -0.00051 -1.61024 1.47886 2.59900 -0.59509 0.47813 -2.71596 3.08051 -0.03352 -0.00916 -3.12319 -3.08874 0.06342 -0.00075 -3.13177 3.10980 0.01142 -0.05919 3.12562 0.00807 -3.13478 3.13917 -0.00368 0.03321 -3.10569 3.13484 -0.00406 3.13860 -0.00570 -0.00178 3.13711 3.09047 -0.05839 0.01015 -3.13872 -3.08518 0.05238 -0.00292 3.13465 -0.00906 3.13785 3.13991 0.00364 -0.00547 3.14066 3.14026 0.00321 0.00087 -3.13989 3.13711 -0.00365 0.00649 -3.13594 -3.13967 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000652 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.147774e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 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 1.7449 1.7471 1.3465 1.3623 1.4577 1.2088 1.3657 1.3909 1.1517 1.5131 1.5324 1.5179 1.517 1.5299 1.4723 1.0835 1.4787 1.0828 1.0936 1.0942 1.091 1.0888 1.0941 1.0948 1.333 1.0837 1.5153 1.4657 1.0926 1.3978 1.3947 1.3929 1.0817 1.3927 1.0831 1.399 1.3831 1.0827 1.3925 1.3896 1.392 1.0825 1.3945 1.083 1.3952 1.0838 1.3939 1.0839 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 47 116.0294 119.4684 120.0484 117.42 116.026 119.9643 113.3604 122.9391 114.0754 119.4253 112.983 115.5203 121.0747 115.5733 118.164 117.8032 114.2661 109.9691 110.1382 112.9911 107.9896 107.6334 107.9579 112.2553 109.4546 110.2637 108.5499 108.3841 107.8152 125.563 118.2801 116.1569 123.2726 110.2358 126.486 114.0278 124.0221 121.9501 110.8065 105.8385 108.2503 113.3634 109.9944 108.3828 118.2115 121.3854 120.3343 120.2883 120.139 119.554 119.6797 120.5274 119.7902 124.5014 116.9843 118.4708 119.5236 121.6938 118.7826 118.8063 119.4942 121.6993 120.942 117.6647 121.3044 119.0861 119.7404 121.1721 119.1014 119.1543 121.7439 120.3792 119.4827 120.1375 120.3421 119.515 120.1424 119.7836 120.0789 120.1375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 -1 181.018 -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 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 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 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 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 2.4774 -176.7122 87.5491 -149.1681 -33.1456 23.1632 -159.2788 58.2927 -125.093 3.1107 151.5131 -141.5919 6.8104 -142.3044 2.8139 -0.0393 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0561214904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.1972725 0.0763526 0.0632738 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= 765 765 765 765 765 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= 1.03D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.57D-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= 766 766 766 766 766 MxSgAt= 47 MxSgA2= 47. 1 5.36575768e-02 -1.55172619e+00 -3.74190655e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 -0.002530036 0.000632787 0.014577731 -0.009336594 0.007627518 -0.008724483 0.006499261 -0.010870060 -0.000181125 -0.000893653 -0.001301079 -0.012527337 -0.000395663 -0.000312338 0.014710399 0.004981012 -0.009016897 -0.004869278 0.004634674 0.005814709 -0.003409191 -0.001621079 -0.007014665 -0.000180634 -0.006112755 0.005050869 0.004479328 0.006866171 0.003647100 -0.004731447 -0.001096614 -0.001281987 -0.004137356 0.001082024 -0.002476358 0.003233555 0.003712800 -0.001301978 -0.003537739 -0.009716800 0.000005722 -0.004290622 0.004775882 -0.003379461 -0.002473932 0.010943795 0.002797539 0.003869793 -0.001162366 -0.000334793 0.001061722 -0.002369346 -0.001970601 0.002883336 -0.005999817 0.001881435 0.000659330 0.004174474 0.003912320 -0.001123079 0.002412088 0.004180078 0.000130324 0.005780440 0.000745645 -0.000909077 -0.002111461 0.006156736 -0.000506695 -0.007254795 0.000185773 0.002830871 0.000099096 -0.003063814 -0.004329114 0.003711800 0.002387805 0.003536384 -0.003992928 -0.002645320 -0.002156261 -0.000775825 0.002186699 0.004655095 -0.004357343 -0.000851818 0.002712348 0.001156275 -0.000196393 -0.000359416 0.001018953 -0.000085334 0.000998444 0.001325518 -0.001640829 -0.000262396 -0.001940235 -0.000838067 0.000783311 -0.000021643 0.001219638 -0.000664089 0.001396312 0.001779792 0.000581502 -0.001779676 -0.000909899 0.000066379 0.000878293 -0.000963066 -0.000567185 0.000022217 -0.000160380 -0.000434752 -0.002550554 -0.000250941 -0.000293583 0.000305678 0.000521371 -0.000265921 -0.000066258 0.000967671 -0.000147403 0.000808123 -0.001274095 -0.000163662 0.001286515 0.000331869 -0.000778032 0.000956640 0.000302340 -0.001136476 -0.001175223 -0.000781163 -0.000682949 -0.000219498 0.000705089 0.001385053 -0.001347877 -0.000119167 0.000688329 0.014710399 0.003949820 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.20755231078 -2150.20759138682 -0.000039076034 -2150.20759113233 0.000000254484 -2150.20759189964 -0.000000767303 -2150.20759191649 -0.000000016854 -2150.20759192450 -0.000000008008 -2150.20759192677 -0.000000002270 -2150.20759192679 -0.000000000019 -2150.20759192650 0.000000000291 -2150.20759192645 0.000000000042 -2150.20759193 10 2.143076229298e+03 -1.093104673161e+04 3.699825431434e+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) PT698697.700S 2024-09-22T13:04:24.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.389900 0.560674 -0.156313 0.249861 -0.173234 0.007604 -0.229145 0.552923 0.516799 -0.079543 -0.380148 -1.152217 -0.590423 -0.716613 -0.698940 0.618256 0.707722 -0.478838 0.538348 -0.420306 -0.640328 -0.101684 -0.496435 -0.439902 -0.047034 0.033752 -0.000214 -0.019361 -0.166125 0.177683 0.174763 0.156567 0.155411 0.133999 0.166668 0.153777 0.165508 0.147273 0.248255 0.178184 0.153766 0.143668 0.131461 0.140402 0.128925 0.131306 0.123347 -0.00000 -101.57995 -101.57796 -24.70652 -19.20118 -19.18686 -19.14033 -14.33549 -10.33300 -10.30232 -10.30037 -10.28175 -10.26900 -10.25438 -10.23059 -10.23012 -10.21988 -10.21959 -10.21918 -10.21554 -10.20592 -10.20564 -10.20464 -10.19571 -10.19486 -10.19457 -10.19268 -10.19015 -10.18977 -10.18381 -9.49434 -9.49225 -7.25923 -7.25725 -7.24900 -7.24869 -7.24682 -7.24661 -1.24723 -1.14002 -1.10754 -1.05525 -0.93478 -0.93390 -0.91351 -0.89875 -0.87676 -0.85081 -0.83063 -0.79254 -0.78910 -0.77269 -0.77124 -0.75850 -0.74515 -0.71998 -0.68648 -0.67249 -0.64542 -0.63392 -0.62247 -0.61341 -0.58867 -0.58010 -0.57648 -0.56559 -0.55077 -0.53696 -0.53187 -0.52047 -0.51111 -0.50864 -0.50065 -0.50030 -0.48678 -0.48436 -0.47551 -0.46788 -0.46529 -0.46065 -0.45615 -0.44694 -0.44584 -0.43396 -0.42878 -0.42257 -0.41960 -0.41783 -0.41631 -0.41071 -0.40703 -0.39979 -0.39019 -0.38644 -0.38412 -0.37962 -0.37716 -0.37064 -0.36470 -0.36261 -0.35505 -0.35109 -0.34617 -0.34278 -0.33947 -0.32911 -0.31737 -0.30969 -0.28470 -0.27567 -0.27244 -0.25913 -0.24831 -0.05379 -0.04607 -0.04027 -0.03167 -0.02414 -0.02378 -0.02125 -0.01251 -0.00346 -0.00037 0.00303 0.00386 0.00919 0.01117 0.01411 0.01568 0.01841 0.02491 0.02844 0.03068 0.03650 0.03905 0.04041 0.04383 0.04750 0.05333 0.05694 0.05800 0.06179 0.06271 0.07071 0.07200 0.07359 0.07670 0.07983 0.08460 0.08559 0.08852 0.09056 0.09424 0.09709 0.09850 0.10117 0.10220 0.10399 0.10810 0.10973 0.11374 0.11486 0.11699 0.11916 0.12237 0.12456 0.12561 0.12888 0.13031 0.13084 0.13400 0.13725 0.13751 0.14071 0.14432 0.14597 0.14772 0.14950 0.15022 0.15426 0.15984 0.16083 0.16332 0.16597 0.16951 0.17295 0.17839 0.17875 0.18116 0.18200 0.18231 0.18448 0.18758 0.18917 0.19112 0.19663 0.19742 0.19996 0.20103 0.20364 0.20539 0.20900 0.21316 0.21355 0.21503 0.21720 0.21799 0.22023 0.22264 0.22340 0.22514 0.22651 0.23116 0.23282 0.23582 0.23780 0.23829 0.24084 0.24292 0.24575 0.24760 0.24825 0.25428 0.25640 0.25922 0.26107 0.26304 0.26559 0.26797 0.27068 0.27105 0.27286 0.27303 0.27839 0.28065 0.28709 0.28748 0.29024 0.29260 0.29400 0.29942 0.30125 0.30425 0.30705 0.30981 0.31386 0.31544 0.31956 0.32483 0.32637 0.32915 0.33074 0.33404 0.33674 0.33939 0.34487 0.34636 0.34998 0.35647 0.35852 0.36063 0.36626 0.37074 0.37186 0.37862 0.38392 0.38492 0.39086 0.39390 0.39666 0.39958 0.40369 0.40716 0.41706 0.42486 0.42706 0.43206 0.43603 0.44747 0.44947 0.45278 0.45873 0.46527 0.46880 0.47381 0.47860 0.48415 0.49034 0.49526 0.50463 0.50838 0.51678 0.52081 0.52662 0.53035 0.53172 0.53608 0.54448 0.54676 0.55339 0.55590 0.55755 0.56098 0.56443 0.57221 0.57619 0.57797 0.58254 0.58808 0.58947 0.59431 0.59683 0.60879 0.61267 0.61860 0.62476 0.62755 0.63133 0.63779 0.63979 0.64162 0.64852 0.65431 0.66003 0.66333 0.66718 0.67181 0.67360 0.67890 0.68135 0.68390 0.68932 0.69336 0.69500 0.69770 0.70052 0.70378 0.70908 0.71173 0.72073 0.72204 0.72368 0.73127 0.73312 0.73655 0.74240 0.74596 0.75153 0.75164 0.76225 0.76507 0.76791 0.77003 0.77585 0.78016 0.78678 0.78863 0.79401 0.79706 0.80265 0.80336 0.80874 0.82245 0.82647 0.83248 0.83434 0.83615 0.84248 0.84833 0.85015 0.85557 0.86090 0.87021 0.87861 0.88044 0.88293 0.89002 0.89708 0.90226 0.91421 0.91903 0.92728 0.92804 0.93163 0.93624 0.94070 0.94557 0.94715 0.95240 0.95433 0.95949 0.96592 0.97394 0.98491 0.98788 0.99234 0.99392 1.00273 1.01495 1.01711 1.02397 1.02703 1.03572 1.03739 1.04386 1.04986 1.05650 1.06079 1.06744 1.07563 1.08435 1.08962 1.09826 1.10369 1.10767 1.11802 1.12371 1.12789 1.14755 1.15166 1.15911 1.18582 1.18834 1.19864 1.20589 1.21234 1.22202 1.24109 1.24532 1.25909 1.26965 1.27252 1.28984 1.29846 1.31196 1.32159 1.33216 1.34471 1.35043 1.36170 1.37271 1.37869 1.39305 1.41155 1.41625 1.43316 1.43682 1.43900 1.44791 1.45130 1.46244 1.46376 1.46668 1.47658 1.48682 1.49232 1.49584 1.50214 1.50742 1.51293 1.51767 1.52140 1.53759 1.53971 1.55008 1.55925 1.56027 1.56443 1.56786 1.56986 1.57758 1.58045 1.59210 1.59877 1.60639 1.61651 1.62015 1.62590 1.63383 1.63902 1.64437 1.65134 1.65407 1.65661 1.67154 1.67890 1.68226 1.68415 1.69843 1.70318 1.70721 1.71711 1.72740 1.73020 1.73819 1.74053 1.74557 1.74920 1.76262 1.76638 1.78356 1.78522 1.79446 1.80565 1.81220 1.82093 1.82926 1.84105 1.84917 1.85890 1.86303 1.87893 1.88546 1.88654 1.90145 1.90620 1.91330 1.91427 1.92631 1.93690 1.94355 1.95415 1.96082 1.96241 1.96945 1.97345 1.97975 1.98713 1.99781 2.00209 2.00861 2.01501 2.01803 2.03049 2.03880 2.04866 2.06255 2.06736 2.07580 2.08072 2.08490 2.08823 2.10108 2.10869 2.11736 2.12373 2.13928 2.14142 2.16338 2.17343 2.17890 2.18983 2.20408 2.21354 2.22363 2.23932 2.24321 2.26009 2.27090 2.28334 2.29475 2.30833 2.31684 2.32179 2.33008 2.33326 2.33939 2.36441 2.38244 2.39471 2.39803 2.41816 2.42519 2.42751 2.45026 2.46272 2.47325 2.47964 2.49421 2.50758 2.51194 2.52755 2.54269 2.54735 2.55045 2.56141 2.58531 2.59464 2.60998 2.61425 2.61654 2.63299 2.64123 2.64661 2.65343 2.66801 2.67682 2.68360 2.69723 2.70512 2.71258 2.71688 2.72091 2.72881 2.73554 2.74175 2.74332 2.75224 2.75662 2.76119 2.77391 2.78397 2.78483 2.79603 2.80533 2.80882 2.81296 2.83058 2.83668 2.84095 2.85734 2.86252 2.86857 2.87365 2.87925 2.88329 2.90659 2.91603 2.92612 2.92830 2.93952 2.94838 2.95473 2.95845 2.97037 2.98589 3.00573 3.00925 3.03745 3.04276 3.05972 3.07564 3.08096 3.08340 3.09807 3.10641 3.11466 3.12826 3.14227 3.14985 3.15969 3.16221 3.17427 3.18188 3.18833 3.20208 3.21976 3.26339 3.28155 3.29607 3.31325 3.33636 3.35454 3.36001 3.37339 3.38657 3.40531 3.43914 3.44302 3.51825 3.52436 3.54315 3.55549 3.61034 3.62414 3.63051 3.64171 3.67613 3.69061 3.71347 3.75950 3.76657 3.77802 3.78338 3.80805 3.82321 3.83356 3.87655 3.88691 3.94345 3.97765 3.97829 3.98541 4.01986 4.02216 4.04537 4.07711 4.10833 4.12532 4.14358 4.15124 4.16622 4.17593 4.21633 4.25267 4.29118 4.32042 4.51817 4.53796 4.60794 4.83078 4.84223 4.87339 5.09705 5.13510 5.14854 5.29151 5.38119 5.44147 5.64235 5.87813 5.90489 6.33572 6.46428 6.75928 9.74447 9.78115 23.48515 23.55266 23.60425 23.75393 23.77640 23.85608 23.86397 23.90648 23.92950 23.93454 23.94594 23.97635 23.97993 23.98713 24.02929 24.06436 24.07343 24.08667 24.15830 24.16229 24.18430 24.34109 25.79115 25.85488 25.91172 26.04776 26.43236 26.52438 35.87051 49.90928 49.97920 50.01256 66.80050 215.73437 215.77411 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 0.396730 0.564259 -0.150690 0.213088 -0.194418 0.054841 -0.234071 0.217241 0.379968 0.005969 -0.412898 -0.634021 -0.689608 -0.691263 -0.685799 -0.104751 1.415100 -0.329114 0.907662 -0.430828 -1.384059 0.009884 -0.440211 -0.799168 0.723990 0.034008 -0.153530 -0.131651 -0.227334 0.188512 0.169115 0.162353 0.158608 0.129875 0.157218 0.155787 0.146024 0.146705 0.219787 0.177369 0.151437 0.144961 0.130588 0.133168 0.134991 0.134433 0.129742 -0.00000 -3.33781524e-01 -9.29771455e-01 -1.04133110e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8484 -2.3632 -2.6468 3.6483 -201.5525 -192.5075 -182.8531 -4.4091 11.2698 -16.9320 -9.2481 -0.2031 9.4512 -4.4091 11.2698 -16.9320 -6.2587 -146.9618 -19.4713 -8.7567 38.6386 14.4582 -13.4854 -31.1036 -51.3656 -38.0924 -15320.9840 -5884.9008 -1799.4697 -45.3991 205.3645 -60.1367 -551.0424 -73.4160 -107.1571 -3207.9259 -2710.0241 -1315.1007 -184.7659 -65.5545 -47.1493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 ALCAMI Optimization Cyfluthrin CONF28 gas 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 CONF28 gas 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 1.7449 1.7471 1.3465 1.3623 1.4577 1.2088 1.3657 1.3909 1.1517 1.5131 1.5324 1.5179 1.517 1.5299 1.4723 1.0835 1.4787 1.0828 1.0936 1.0942 1.091 1.0888 1.0941 1.0948 1.333 1.0837 1.5153 1.4657 1.0926 1.3978 1.3947 1.3929 1.0817 1.3927 1.0831 1.399 1.3831 1.0827 1.3925 1.3896 1.392 1.0825 1.3945 1.083 1.3952 1.0838 1.3939 1.0839 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.0294 119.4684 120.0484 117.42 116.026 119.9643 113.3604 122.9391 114.0754 119.4253 112.983 115.5203 121.0747 115.5733 118.164 117.8032 114.2661 109.9691 110.1382 112.9911 107.9896 107.6334 107.9579 112.2553 109.4546 110.2637 108.5499 108.3841 107.8152 125.563 118.2801 116.1569 123.2726 110.2358 126.486 114.0278 124.0221 121.9501 110.8065 105.8385 108.2503 113.3634 109.9944 108.3828 118.2115 121.3854 120.3343 120.2883 120.139 119.554 119.6797 120.5274 119.7902 124.5014 116.9843 118.4708 119.5236 121.6938 118.7826 118.8063 119.4942 121.6993 120.942 117.6647 121.3044 119.0861 119.7404 121.1721 119.1014 119.1543 121.7439 120.3792 119.4827 120.1375 120.3421 119.515 120.1424 119.7836 120.0789 120.1375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 -1 -2 181.018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.541 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 2.4774 -176.7122 87.5491 -149.1681 -33.1456 23.1632 -159.2788 58.2927 -125.093 3.1107 151.5131 -141.5919 6.8104 -142.3044 2.8139 -0.0393 145.079 158.2442 -82.8583 37.9603 88.9998 -152.1027 -31.2841 -55.7219 63.1756 -176.0058 -32.9104 87.6933 -153.8634 36.9042 157.5079 -84.0487 -179.898 -59.2942 59.1491 135.2897 -8.7403 -5.6533 -149.6833 139.932 -40.0174 -148.0559 31.9946 -8.0563 171.9942 128.7539 -50.4034 -162.0408 18.8019 -16.7845 164.0582 0.0162 -179.9802 179.9666 -0.0297 -92.2563 84.7357 148.9149 -34.0931 27.3983 -155.6097 176.4999 -1.9214 -0.5249 -178.9462 -176.9717 3.6344 -0.0429 -179.4368 178.1787 0.6542 -3.3908 179.0848 0.4631 -179.6093 179.8616 -0.2109 1.9031 -177.9425 179.6138 -0.2318 179.8276 -0.3278 -0.102 179.7425 177.0709 -3.3454 0.5806 -179.8356 -176.7681 3.0008 -0.1668 179.6021 -0.5184 179.7863 179.904 0.2087 -0.3132 179.9465 179.9242 0.1839 0.05 -179.9024 179.7433 -0.2091 0.3713 -179.6764 -179.8901 0.0623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00062 0.00187 0.00252 0.00301 0.00421 0.00946 0.01187 0.01612 0.01628 0.01712 0.01731 0.01788 0.01836 0.01885 0.01967 0.02012 0.02074 0.02149 0.02240 0.02257 0.02383 0.02402 0.02495 0.02600 0.02683 0.02782 0.02828 0.02888 0.02939 0.02994 0.03061 0.03183 0.03438 0.04426 0.04560 0.04627 0.04762 0.04963 0.05277 0.05474 0.05916 0.06414 0.06527 0.07426 0.07609 0.09259 0.09753 0.10754 0.10779 0.11001 0.11147 0.11423 0.11872 0.11968 0.12153 0.12219 0.12407 0.12497 0.12656 0.12833 0.13008 0.13819 0.14329 0.15087 0.15741 0.16306 0.16905 0.17290 0.17701 0.18289 0.18374 0.18618 0.18748 0.18981 0.19099 0.19455 0.20277 0.20877 0.21303 0.21887 0.22007 0.22126 0.22872 0.23777 0.24441 0.25757 0.27084 0.27694 0.29141 0.29737 0.30039 0.30503 0.30746 0.31848 0.32559 0.32851 0.33068 0.33349 0.33472 0.33654 0.33743 0.34295 0.34571 0.34625 0.35494 0.35541 0.35665 0.35696 0.35787 0.35810 0.35889 0.35915 0.36003 0.36152 0.36221 0.36511 0.37826 0.38662 0.39755 0.41001 0.41175 0.43332 0.44404 0.46428 0.46564 0.46750 0.47033 0.50166 0.51173 0.52579 0.61893 0.78695 0.85162 1.25581 Angle between quadratic step and forces= 77.06 degrees. 1 2 0.00030002 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 3.29748 3.30146 2.54460 2.57445 2.75471 2.28438 2.58082 2.62837 2.17648 2.85938 2.89577 2.86838 2.86675 2.89107 2.78225 2.04747 2.79431 2.04626 2.06668 2.06768 2.06175 2.05757 2.06753 2.06891 2.51909 2.04781 2.86349 2.76968 2.06466 2.64137 2.63565 2.63219 2.04412 2.63183 2.04672 2.64381 2.61377 2.04603 2.63150 2.62602 2.63042 2.04571 2.63515 2.04648 2.63648 2.04800 2.63416 2.04822 2.04759 2.02510 2.08512 2.09524 2.04937 2.02504 2.09377 1.97851 2.14569 1.99099 2.08436 1.97192 2.01621 2.11315 2.01713 2.06235 2.05605 1.99432 1.91932 1.92227 1.97207 1.88477 1.87856 1.88422 1.95922 1.91034 1.92447 1.89455 1.89166 1.88173 2.19149 2.06438 2.02732 2.15151 1.92398 2.20760 1.99016 2.16459 2.12843 1.93394 1.84723 1.88932 1.97857 1.91976 1.89164 2.06318 2.11857 2.10023 2.09943 2.09682 2.08661 2.08880 2.10360 2.09073 2.17296 2.04176 2.06771 2.08608 2.12396 2.07315 2.07356 2.08557 2.12405 2.11084 2.05364 2.11716 2.07845 2.08986 2.11485 2.07871 2.07963 2.12483 2.10101 2.08537 2.09679 2.10037 2.08593 2.09688 2.09062 2.09577 2.09680 3.15936 3.15103 0.04324 -3.08421 1.52802 -2.60347 -0.57850 0.40427 -2.77994 1.01740 -2.18329 0.05429 2.64440 -2.47125 0.11886 -2.48368 0.04911 -0.00069 2.53211 2.76188 -1.44615 0.66253 1.55334 -2.65469 -0.54601 -0.97253 1.10262 -3.07188 -0.57440 1.53054 -2.68542 0.64410 2.74903 -1.46693 -3.13981 -1.03488 1.03235 2.36125 -0.15255 -0.09867 -2.61247 2.44227 -0.69844 -2.58406 0.55841 -0.14061 3.00187 2.24718 -0.87971 -2.82815 0.32816 -0.29295 2.86336 0.00028 -3.14125 3.14101 -0.00052 -1.61018 1.47892 2.59906 -0.59504 0.47819 -2.71590 3.08051 -0.03353 -0.00916 -3.12320 -3.08874 0.06343 -0.00075 -3.13176 3.10980 0.01142 -0.05918 3.12562 0.00808 -3.13477 3.13918 -0.00368 0.03322 -3.10568 3.13485 -0.00404 3.13858 -0.00572 -0.00178 3.13710 3.09047 -0.05839 0.01013 -3.13872 -3.08518 0.05237 -0.00291 3.13465 -0.00905 3.13786 3.13992 0.00364 -0.00547 3.14066 3.14027 0.00321 0.00087 -3.13989 3.13711 -0.00365 0.00648 -3.13594 -3.13967 0.00109 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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2.54461 2.57444 2.75472 2.28439 2.58082 2.62834 2.17648 2.85939 2.89576 2.86838 2.86675 2.89107 2.78224 2.04747 2.79432 2.04626 2.06668 2.06768 2.06175 2.05757 2.06752 2.06891 2.51908 2.04781 2.86348 2.76968 2.06466 2.64137 2.63564 2.63219 2.04412 2.63183 2.04672 2.64381 2.61376 2.04603 2.63149 2.62604 2.63042 2.04571 2.63514 2.04648 2.63647 2.04800 2.63417 2.04822 2.04759 2.02509 2.08516 2.09522 2.04937 2.02505 2.09377 1.97852 2.14566 1.99101 2.08436 1.97193 2.01622 2.11313 2.01716 2.06234 2.05608 1.99431 1.91933 1.92227 1.97206 1.88478 1.87855 1.88423 1.95921 1.91034 1.92446 1.89456 1.89167 1.88173 2.19149 2.06437 2.02732 2.15151 1.92398 2.20760 1.99015 2.16460 2.12843 1.93394 1.84723 1.88933 1.97857 1.91977 1.89164 2.06316 2.11859 2.10024 2.09943 2.09681 2.08662 2.08880 2.10360 2.09074 2.17298 2.04175 2.06770 2.08608 2.12396 2.07314 2.07355 2.08557 2.12406 2.11084 2.05364 2.11715 2.07846 2.08986 2.11484 2.07872 2.07962 2.12484 2.10101 2.08536 2.09680 2.10037 2.08593 2.09687 2.09062 2.09578 2.09679 3.15936 3.15104 0.04328 -3.08416 1.52790 -2.60359 -0.57862 0.40424 -2.77998 1.01716 -2.18354 0.05427 2.64437 -2.47125 0.11886 -2.48372 0.04906 -0.00070 2.53208 2.76220 -1.44583 0.66286 1.55366 -2.65437 -0.54568 -0.97223 1.10292 -3.07158 -0.57429 1.53064 -2.68531 0.64420 2.74914 -1.46682 -3.13968 -1.03474 1.03248 2.36130 -0.15249 -0.09864 -2.61243 2.44234 -0.69835 -2.58401 0.55848 -0.14054 3.00196 2.24714 -0.87974 -2.82819 0.32811 -0.29298 2.86332 0.00029 -3.14123 3.14100 -0.00052 -1.61029 1.47883 2.59895 -0.59512 0.47808 -2.71599 3.08053 -0.03350 -0.00915 -3.12319 -3.08876 0.06340 -0.00075 -3.13177 3.10981 0.01142 -0.05918 3.12562 0.00807 -3.13478 3.13917 -0.00368 0.03321 -3.10570 3.13484 -0.00407 3.13860 -0.00570 -0.00178 3.13711 3.09048 -0.05838 0.01017 -3.13870 -3.08518 0.05238 -0.00293 3.13464 -0.00907 3.13784 3.13990 0.00363 -0.00547 3.14066 3.14026 0.00320 0.00087 -3.13989 3.13711 -0.00365 0.00650 -3.13593 -3.13966 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001171 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.438988e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 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 1.7449 1.7471 1.3465 1.3623 1.4577 1.2088 1.3657 1.3909 1.1517 1.5131 1.5324 1.5179 1.517 1.5299 1.4723 1.0835 1.4787 1.0828 1.0936 1.0942 1.091 1.0888 1.0941 1.0948 1.333 1.0837 1.5153 1.4657 1.0926 1.3978 1.3947 1.3929 1.0817 1.3927 1.0831 1.399 1.3831 1.0827 1.3925 1.3896 1.392 1.0825 1.3945 1.083 1.3952 1.0838 1.3939 1.0839 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 47 116.0294 119.4684 120.0484 117.42 116.026 119.9643 113.3604 122.9391 114.0754 119.4253 112.983 115.5203 121.0747 115.5733 118.164 117.8032 114.2661 109.9691 110.1382 112.9911 107.9896 107.6334 107.9579 112.2553 109.4546 110.2637 108.5499 108.3841 107.8152 125.563 118.2801 116.1569 123.2726 110.2358 126.486 114.0278 124.0221 121.9501 110.8065 105.8385 108.2503 113.3634 109.9944 108.3828 118.2115 121.3854 120.3343 120.2883 120.139 119.554 119.6797 120.5274 119.7902 124.5014 116.9843 118.4708 119.5236 121.6938 118.7826 118.8063 119.4942 121.6993 120.942 117.6647 121.3044 119.0861 119.7404 121.1721 119.1014 119.1543 121.7439 120.3792 119.4827 120.1375 120.3421 119.515 120.1424 119.7836 120.0789 120.1375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 -1 181.018 -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 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 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 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145.079 158.2442 -82.8583 37.9603 88.9998 -152.1027 -31.2841 -55.7219 63.1756 -176.0058 -32.9104 87.6933 -153.8634 36.9042 157.5079 -84.0487 -179.898 -59.2942 59.1491 135.2897 -8.7403 -5.6533 -149.6833 139.932 -40.0174 -148.0559 31.9946 -8.0563 171.9942 128.7539 -50.4034 -162.0408 18.8019 -16.7845 164.0582 0.0162 -179.9802 179.9666 -0.0297 -92.2563 84.7357 148.9149 -34.0931 27.3983 -155.6097 176.4999 -1.9214 -0.5249 -178.9462 -176.9717 3.6344 -0.0429 -179.4368 178.1787 0.6542 -3.3908 179.0848 0.4631 -179.6093 179.8616 -0.2109 1.9031 -177.9425 179.6138 -0.2318 179.8276 -0.3278 -0.102 179.7425 177.0709 -3.3454 0.5806 -179.8356 -176.7681 3.0008 -0.1668 179.6021 -0.5184 179.7863 179.904 0.2087 -0.3132 179.9465 179.9242 0.1839 0.05 -179.9024 179.7433 -0.2091 0.3713 -179.6764 -179.8901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 2937.9918374554 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 -0.0543585046 0.000000 2.929104 0.000000 11.300177 12.676640 0.000000 6.401327 7.198238 6.250325 0.000000 5.072818 6.731498 6.551552 2.263687 0.000000 9.537376 11.390238 2.668122 5.580304 4.970818 0.000000 9.078197 9.616593 7.142101 3.334796 5.081114 7.084917 0.000000 4.511811 5.256303 7.591991 3.601259 3.157826 6.576117 6.897691 0.000000 3.175397 4.108383 8.601272 3.724610 2.967484 7.315815 6.843824 1.513120 0.000000 4.586661 5.236709 7.512209 2.331529 2.402833 6.549492 5.520199 1.532373 1.529888 0.000000 5.346142 5.370878 8.183153 4.540745 4.595991 7.558065 7.660162 1.517881 2.625565 2.587140 0.000000 5.103272 6.412024 6.774450 4.104900 3.118303 5.518339 7.409527 1.517017 2.589402 2.640385 2.536014 0.000000 2.724850 2.700746 9.979710 4.744662 4.289729 8.781465 7.582390 2.622954 1.472302 2.592574 3.075504 3.875766 0.000000 5.214723 6.342816 6.630828 1.362339 1.208844 5.499967 4.569699 2.621791 2.581200 1.478686 3.869018 3.053667 3.798582 0.000000 1.744949 1.747058 11.090093 5.821906 5.079944 9.687869 8.510045 3.784609 2.495519 3.794623 4.263553 4.824937 1.333043 4.808178 0.000000 7.379629 8.451898 5.625024 1.457732 2.682440 4.941641 2.617272 4.847711 4.955533 3.686060 5.878172 5.034254 6.052038 2.392472 7.029185 0.000000 8.289840 9.490109 4.111466 2.447517 3.300070 3.699202 3.500676 5.201444 5.676291 4.395667 6.141786 5.026525 6.928949 3.175619 7.983204 1.515291 0.000000 8.264740 9.019285 6.393182 2.332242 3.989013 6.102298 1.151743 5.933432 5.937136 4.612511 6.801159 6.335949 6.818568 3.532824 7.775923 1.465653 2.491122 0.000000 8.186790 9.752045 3.624249 3.280696 3.165213 2.441382 4.756350 5.252613 5.769998 4.739610 6.334713 4.692081 7.157420 3.481182 8.125427 2.500459 1.397752 3.710593 0.000000 9.410056 10.349474 3.626156 3.254444 4.558029 4.167456 3.628708 5.921858 6.593038 5.189223 6.589532 5.804757 7.774194 4.206780 8.926245 2.538240 1.394725 2.922888 2.422420 0.000000 9.220384 10.819499 2.363474 4.486042 4.356315 1.365713 5.829867 6.002188 6.746094 5.756893 6.936156 5.202448 8.170976 4.660378 9.172555 3.790624 2.420275 4.870486 1.392894 2.804681 0.000000 10.328516 11.367404 2.358009 4.466087 5.455656 3.642319 4.943026 6.602867 7.468431 6.136953 7.177294 6.232520 8.722580 5.227205 9.895422 3.810559 2.410080 4.292361 2.790253 1.392705 2.429823 0.000000 10.230774 11.568966 1.346547 4.950572 5.358738 2.357210 5.881091 6.625564 7.522215 6.368217 7.325098 5.951301 8.886910 5.399012 9.993147 4.278689 2.764922 5.078597 2.399049 2.398172 1.399045 1.383146 0.000000 8.664856 10.753692 4.008513 5.686254 4.524599 1.390874 7.585245 6.179533 6.778888 6.282469 7.298259 4.986560 8.246900 5.282356 9.017205 5.207158 4.264108 6.521120 2.878807 5.053689 2.380889 4.789858 3.612855 0.000000 7.622536 9.672444 4.672651 5.321877 3.946286 2.421857 7.760214 5.068246 5.734289 5.417321 6.162079 3.751798 7.186572 4.663170 7.944527 5.206807 4.458495 6.632812 3.214210 5.317058 3.011446 5.202255 4.181361 1.392529 0.000000 9.129735 11.451604 4.980902 6.645313 5.262830 2.379158 8.298970 7.230495 7.636318 7.274751 8.448798 6.041004 9.075322 6.193056 9.705415 6.025790 5.218122 7.276334 3.830871 6.093487 3.456026 5.866501 4.679745 1.389632 2.425100 0.000000 7.003887 9.310346 6.044914 6.010074 4.215705 3.681539 8.618621 5.216903 5.658917 5.710269 6.386680 3.853333 7.032480 5.095125 7.586083 6.024091 5.537645 7.476546 4.332677 6.536622 4.336564 6.545514 5.559865 2.400255 1.391956 2.791401 0.000000 8.616841 11.143381 6.286240 7.209070 5.468519 3.655528 9.111898 7.329726 7.575864 7.492542 8.606863 6.097556 8.949609 6.524062 9.410372 6.748143 6.168722 8.057501 4.811266 7.184482 4.658342 7.086158 5.944787 2.400108 2.791524 1.394462 2.412795 0.000000 7.556264 10.097223 6.740364 6.925880 4.994968 4.163965 9.259187 6.420857 6.653425 6.782642 7.670118 5.137537 7.978748 6.031711 8.380943 6.748097 6.308067 8.148962 5.021537 7.378777 5.016007 7.380294 6.315594 2.774514 2.418316 2.418976 1.395165 1.393937 0.000000 2.742442 4.460104 8.593015 3.978815 2.587648 7.002846 7.038269 2.191124 1.083476 2.192925 3.515918 2.681174 2.171663 2.670862 2.720336 4.982959 5.690446 6.074415 5.579877 6.770372 6.575563 7.618009 7.519706 6.302872 5.276426 7.008016 5.014300 6.809579 5.864886 0.000000 5.144109 5.214077 7.909837 2.434721 3.278270 7.254332 5.257950 2.225583 2.249109 1.082833 2.694379 3.519960 2.782443 2.162202 4.044561 3.889878 4.696740 4.511850 5.306451 5.278321 6.324868 6.304953 6.750551 7.138514 6.341157 8.178649 6.734967 8.484896 7.826550 3.098983 0.000000 6.380642 6.434882 7.493756 4.578691 4.903711 7.174361 7.578072 2.152637 3.505742 3.078314 1.093640 2.756465 4.112279 4.132099 5.337157 5.824429 5.857168 6.729665 6.079110 6.104809 6.515141 6.546689 6.728148 7.081675 6.013034 8.328549 6.437152 8.632301 7.785271 4.329500 3.099821 0.000000 5.278694 5.290557 8.848103 5.544075 5.302507 8.112710 8.720751 2.155170 3.077446 3.470011 1.094169 2.816766 3.325911 4.736993 4.287969 6.850813 7.067717 7.837010 7.119110 7.551735 7.637414 8.050933 8.079610 7.732493 6.490816 8.838099 6.539296 8.865359 7.808508 3.837206 3.687173 1.769858 0.000000 5.393963 4.877043 8.870410 4.641573 5.023899 8.359733 7.533036 2.188145 2.819400 2.717820 1.091030 3.495531 2.820013 4.135306 4.030359 6.066650 6.518881 6.793125 6.906819 6.909817 7.619077 7.628601 7.943496 8.160043 7.086475 9.300470 7.332154 9.482654 8.578977 3.861829 2.423774 1.763318 1.767392 0.000000 4.912702 6.644920 6.594337 3.925264 2.409361 4.975869 7.135873 2.176698 2.728336 2.810701 3.488956 1.088818 4.143179 2.752574 4.948261 4.634003 4.661821 6.019391 4.145267 5.642018 4.755505 6.111548 5.713638 4.278917 3.083882 5.202221 3.058863 5.181843 4.245552 2.412191 3.840836 3.765647 3.809459 4.341218 0.000000 5.067475 6.408902 7.483558 5.180795 4.055290 6.163617 8.495943 2.145684 3.066580 3.516069 2.775704 1.094087 4.124438 4.081643 4.897873 6.117125 6.078259 7.424456 5.642054 6.834477 6.027002 7.164595 6.785557 5.503243 4.158493 6.479458 3.988877 6.363141 5.243531 3.093897 4.348307 3.081482 2.611853 3.796826 1.772147 0.000000 6.178462 7.333728 5.891330 4.102520 3.512907 4.942697 7.276507 2.156482 3.472656 3.101353 2.787303 1.094818 4.742370 3.339893 5.798704 4.920514 4.623303 6.209902 4.290091 5.201987 4.582442 5.453569 5.159362 4.630087 3.475440 5.838436 3.920206 6.106287 5.288892 3.672555 3.820563 2.558178 3.181373 3.776920 1.770895 1.768784 0.000000 3.690391 2.782347 10.213026 4.900335 4.917334 9.275860 7.583934 2.924828 2.203130 2.832379 2.892161 4.359364 1.083654 4.194164 2.055460 6.299577 7.176460 6.916217 7.568182 7.860735 8.558048 8.823817 9.125998 8.872466 7.828826 9.796776 7.809451 9.776806 8.838330 3.119222 2.615124 3.869493 3.225172 2.270526 4.808055 4.641372 5.065366 0.000000 6.986930 8.356669 6.082626 2.077558 2.322101 4.942617 3.135281 5.074244 4.944620 3.926016 6.292990 5.158948 6.060593 2.489432 6.879267 1.092571 2.149881 2.086110 2.612725 3.396761 3.994603 4.542360 4.761995 4.984176 5.032261 5.594594 5.673148 6.182686 6.218314 4.746790 4.318982 6.380285 7.187000 6.528787 4.553234 6.191423 5.213343 6.472002 0.000000 7.460893 9.264215 4.502155 3.365929 2.547819 2.706997 5.111682 5.040527 5.348610 4.541945 6.300358 4.419362 6.752151 3.214155 7.592490 2.687368 2.154553 4.019556 1.081703 3.401979 2.143962 3.871860 3.381970 2.606242 2.825918 3.352861 3.683616 4.106299 4.246916 4.975870 5.264095 6.217015 7.010937 6.899723 3.665365 5.318499 4.249203 7.299182 2.379981 0.000000 9.706823 10.372846 4.501650 3.339750 5.071669 5.250127 3.056683 6.243194 6.853075 5.366433 6.774875 6.366111 7.892667 4.516478 9.070076 2.758588 2.157066 2.627382 3.406380 1.083080 3.887748 2.147445 3.379230 6.118340 6.318476 7.146471 7.497505 8.209487 8.366468 7.150120 5.238564 6.288759 7.798958 6.932385 6.297448 7.416330 5.802165 7.853119 3.749714 4.300278 0.000000 11.249744 12.129714 2.577088 5.284971 6.461941 4.484664 5.444392 7.361494 8.303283 6.928286 7.768566 7.045867 9.500678 6.133100 10.717209 4.701306 3.403446 4.967797 3.872507 2.167102 3.397646 1.082713 2.127784 5.712615 6.132053 6.784308 7.497897 8.040841 8.354679 8.536392 6.982698 7.038094 8.643036 8.171063 7.030038 7.946121 6.194850 9.509615 5.508810 4.954103 2.499713 0.000000 7.499877 9.279821 4.360191 4.829868 3.773508 2.657484 7.447017 4.370304 5.261900 4.818176 5.316522 3.064507 6.705472 4.229763 7.592120 4.909128 4.115302 6.323201 3.078861 4.825617 2.874989 4.704333 3.823242 2.146313 1.082542 3.399437 2.160871 3.873952 3.405941 4.997064 5.668639 5.054358 5.685078 6.254827 2.655700 3.550280 2.558557 7.234229 4.946653 2.948138 5.773028 5.579148 0.000000 10.043788 12.348877 4.915798 7.158798 5.969884 2.579522 8.407193 8.124997 8.519320 8.050223 9.337891 6.995613 9.959316 6.869535 10.608185 6.348480 5.464299 7.465902 4.136123 6.232607 3.644831 5.917225 4.725353 2.137785 3.396183 1.082950 3.874063 2.169410 3.410496 7.907971 8.899123 9.170578 9.787429 10.154664 6.166627 7.494588 6.734380 10.656159 5.916406 3.797281 7.274531 6.773576 4.277267 0.000000 6.320757 8.580441 6.727309 6.097455 4.255870 4.560672 8.975221 4.654759 5.099751 5.376138 5.751937 3.260103 6.393155 5.033349 6.893620 6.361038 6.014597 7.824503 4.954178 7.004661 5.064211 7.090546 6.211017 3.382140 2.144051 3.875152 1.083756 3.396425 2.153906 4.476138 6.416997 5.895712 5.763028 6.724627 2.583152 3.158246 3.503874 7.182491 6.059533 4.319974 7.897394 8.020414 2.485735 4.957767 0.000000 9.207511 11.846166 7.109992 8.085010 6.299986 4.523067 9.802404 8.296900 8.434917 8.412348 9.608601 7.097296 9.766699 7.407247 10.133571 7.543171 7.021887 8.789540 5.685107 8.054202 5.548951 7.961266 6.815578 3.381834 3.875392 2.146745 3.396765 1.083873 2.152949 7.602792 9.410736 9.676289 9.848056 10.467489 6.148583 7.329399 7.161486 10.637141 6.888122 4.950743 9.069310 8.906862 4.957797 2.498301 4.294688 0.000000 7.363540 10.037258 7.815593 7.630642 5.554830 5.247390 10.044316 6.824600 6.911133 7.260190 8.072496 5.582016 8.130764 6.621768 8.370313 7.542263 7.238289 8.937578 5.999547 8.360557 6.078434 8.423269 7.385297 3.858049 3.399125 3.400589 2.153103 2.152620 1.083537 6.039101 8.332255 8.298181 8.099216 8.971783 4.699026 5.529480 5.890285 9.056825 6.944090 5.156922 9.320635 9.406787 4.302322 4.309481 2.482356 2.482224 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:-5.1122,-1.6434,1.114;-6.9794,.3191,-.0006;5.5745,.6922,-1.7203;-.06,2.2392,.4991;-.3337,.0579,1.0388;4.3137,-1.1442,-.2517;1.2576,4.7146,2.3039;-1.9931,.089,-1.6477;-2.9052,.0274,-.4419;-1.8291,1.1122,-.5188;-2.5129,.6306,-2.967;-.9778,-1.0259,-1.8133;-4.3253,.4126,-.4919;-.6912,1.0344,.4224;-5.3228,-.2218,.1242;1.1308,2.2851,1.3387;2.3628,1.8956,.5471;1.1907,3.6483,1.8737;2.7542,.5538,.5517;3.0586,2.8297,-.2202;3.8364,.135,-.2189;4.1488,2.42,-.9838;4.5225,1.0883,-.979;3.4754,-2.1965,.101;2.2798,-2.4179,-.5777;3.9073,-3.0577,1.1025;1.5001,-3.5184,-.2336;3.1222,-4.1618,1.4327;1.9177,-4.3928,.7702;-2.6602,-.7628,.2577;-2.1448,2.1211,-.7529;-1.6773,.9624,-3.5897;-3.0492,-.153,-3.5107;-3.1894,1.4775,-2.8431;-.6185,-1.4019,-.8567;-1.4329,-1.8544,-2.3642;-.1172,-.6724,-2.3905;-4.601,1.2832,-1.0753;.9885,1.5937,2.1725;2.202,-.1711,1.1345;2.7636,3.8718,-.2189;4.7159,3.1184,-1.5863;1.9689,-1.7321,-1.3555;4.8461,-2.8559,1.6032;.5667,-3.6949,-.7552;3.4531,-4.8383,2.2122;1.3077,-5.2489,1.0331; 0.1972725 0.0763526 0.0632738 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= 1.03D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.57D-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= 765 762 765 765 765 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20759192673 -2150.20759192664 0.000000000093 -2150.20759193 2 2.143076229162e+03 -1.093104672839e+04 3.699825428352e+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 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. 14574 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= 730000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.07% of shell-pairs survive, threshold= 0.20 IRatSp=72. 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= 3.33D+02 7.37D+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= 9.81D+01 1.87D+00. 141 vectors produced by pass 2 Test12= 7.27D-14 1.00D-09 XBig12= 2.59D+00 1.05D-01. 141 vectors produced by pass 3 Test12= 7.27D-14 1.00D-09 XBig12= 1.66D-02 7.28D-03. 141 vectors produced by pass 4 Test12= 7.27D-14 1.00D-09 XBig12= 5.22D-05 6.32D-04. 136 vectors produced by pass 5 Test12= 7.27D-14 1.00D-09 XBig12= 1.01D-07 2.70D-05. 61 vectors produced by pass 6 Test12= 7.27D-14 1.00D-09 XBig12= 1.51D-10 7.69D-07. 3 vectors produced by pass 7 Test12= 7.27D-14 1.00D-09 XBig12= 1.76D-13 2.91D-08. 1 vectors produced by pass 8 Test12= 7.27D-14 1.00D-09 XBig12= 2.40D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 906 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.879 14.821 321.558 -9.908 -18.361 235.087 464.964 21.440 492.754 -21.605 -44.179 381.377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140639.600S 2024-09-22T22:32:00.000 -101.57995 -101.57796 -24.70652 -19.20118 -19.18686 -19.14033 -14.33549 -10.33300 -10.30232 -10.30037 -10.28175 -10.26900 -10.25438 -10.23059 -10.23012 -10.21988 -10.21959 -10.21918 -10.21554 -10.20592 -10.20564 -10.20464 -10.19571 -10.19486 -10.19457 -10.19268 -10.19015 -10.18977 -10.18381 -9.49434 -9.49225 -7.25923 -7.25725 -7.24900 -7.24869 -7.24682 -7.24661 -1.24723 -1.14002 -1.10754 -1.05525 -0.93478 -0.93390 -0.91351 -0.89875 -0.87676 -0.85081 -0.83063 -0.79254 -0.78910 -0.77269 -0.77124 -0.75850 -0.74515 -0.71998 -0.68648 -0.67249 -0.64542 -0.63392 -0.62247 -0.61341 -0.58867 -0.58010 -0.57648 -0.56559 -0.55077 -0.53696 -0.53187 -0.52047 -0.51111 -0.50864 -0.50065 -0.50030 -0.48678 -0.48436 -0.47551 -0.46788 -0.46529 -0.46065 -0.45615 -0.44694 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2.47964 2.49421 2.50758 2.51194 2.52755 2.54269 2.54735 2.55045 2.56141 2.58531 2.59464 2.60998 2.61425 2.61654 2.63299 2.64123 2.64661 2.65343 2.66801 2.67682 2.68360 2.69723 2.70512 2.71258 2.71688 2.72091 2.72881 2.73554 2.74175 2.74332 2.75224 2.75662 2.76119 2.77391 2.78397 2.78483 2.79603 2.80533 2.80882 2.81296 2.83058 2.83668 2.84095 2.85734 2.86252 2.86857 2.87365 2.87925 2.88329 2.90659 2.91603 2.92612 2.92830 2.93952 2.94838 2.95473 2.95845 2.97037 2.98589 3.00573 3.00925 3.03745 3.04276 3.05972 3.07564 3.08096 3.08340 3.09807 3.10641 3.11466 3.12826 3.14227 3.14985 3.15969 3.16221 3.17427 3.18188 3.18833 3.20208 3.21976 3.26339 3.28155 3.29607 3.31325 3.33636 3.35454 3.36001 3.37339 3.38657 3.40531 3.43914 3.44302 3.51825 3.52436 3.54315 3.55549 3.61034 3.62414 3.63051 3.64171 3.67613 3.69061 3.71347 3.75950 3.76657 3.77802 3.78338 3.80805 3.82321 3.83356 3.87655 3.88691 3.94345 3.97765 3.97829 3.98541 4.01986 4.02216 4.04537 4.07711 4.10833 4.12532 4.14358 4.15124 4.16622 4.17593 4.21633 4.25267 4.29118 4.32042 4.51817 4.53796 4.60794 4.83078 4.84223 4.87339 5.09705 5.13510 5.14854 5.29151 5.38119 5.44147 5.64235 5.87813 5.90489 6.33572 6.46428 6.75928 9.74447 9.78115 23.48515 23.55266 23.60425 23.75393 23.77640 23.85608 23.86397 23.90648 23.92950 23.93454 23.94594 23.97635 23.97993 23.98713 24.02929 24.06436 24.07343 24.08667 24.15830 24.16229 24.18430 24.34109 25.79115 25.85488 25.91172 26.04776 26.43236 26.52438 35.87051 49.90928 49.97920 50.01256 66.80050 215.73437 215.77411 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 0.396730 0.564259 -0.150690 0.213088 -0.194418 0.054840 -0.234071 0.217241 0.379968 0.005969 -0.412898 -0.634021 -0.689608 -0.691263 -0.685799 -0.104751 1.415100 -0.329114 0.907661 -0.430828 -1.384059 0.009884 -0.440211 -0.799168 0.723990 0.034008 -0.153530 -0.131651 -0.227334 0.188512 0.169115 0.162353 0.158608 0.129875 0.157218 0.155787 0.146024 0.146705 0.219787 0.177369 0.151437 0.144961 0.130588 0.133168 0.134991 0.134433 0.129742 -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 0.396730 0.564259 -0.150690 0.213088 -0.194418 0.054840 -0.234071 0.217241 0.568480 0.175084 0.037938 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1484 14.9835 15.6202 18.2382 28.6141 39.6130 51.5986 62.7561 72.0150 85.7165 96.2892 111.7160 130.7514 148.0932 162.2397 186.0504 195.1374 209.6486 224.4666 230.1492 242.4052 249.5897 266.4375 287.2056 300.8039 329.0119 338.9182 357.5502 376.3180 387.4310 400.0946 422.8192 423.5737 443.1574 466.8951 469.7087 478.9287 483.0114 486.9641 532.3282 572.1565 575.2030 606.9778 630.6808 647.9335 650.9520 660.6902 665.1851 704.5698 735.1958 745.1127 759.3181 763.0627 803.8128 814.6481 830.4493 834.9647 841.3049 852.8011 863.6314 883.8603 907.6703 925.5931 935.3033 949.3792 955.0901 962.1953 980.2343 983.2874 990.3770 1002.6094 1009.1174 1018.0727 1032.6029 1044.4368 1052.3452 1081.1990 1099.2746 1113.8960 1140.2419 1147.1082 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Gaussian 16 22-Sep-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 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 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:-4.9716,2.0913,1.1098;-5.6614,3.8345,-1.1408;4.5874,-3.619,-.8168;1.1661,1.6089,-.6433;-.1312,.5872,.9051;2.8274,-3.398,1.1763;3.9035,3.4649,-.2163;-1.9666,.1271,-1.623;-2.5354,1.2017,-.7223;-1.0803,1.2978,-1.1849;-2.3425,.0902,-3.0932;-1.7558,-1.2494,-1.0213;-3.5098,2.2028,-1.1871;-.0139,1.1125,-.1773;-4.5619,2.6402,-.4951;2.3241,1.4246,.2227;2.9897,.0899,-.0453;3.1999,2.5721,-.0309;2.5946,-1.0109,.7201;3.9261,-.0625,-1.0676;3.1247,-2.2728,.4616;4.469,-1.3192,-1.3238;4.0648,-2.4036,-.5663;1.6355,-3.46,1.8904;.4084,-3.3067,1.2502;1.7106,-3.7509,3.2472;-.7625,-3.4369,1.9914;.5307,-3.8877,3.9778;-.7059,-3.7277,3.3547;-2.6307,.904,.3151;-.8424,2.0186,-1.9571;-1.5873,-.4635,-3.658;-3.3025,-.4183,-3.2239;-2.4248,1.0835,-3.537;-1.4889,-1.2021,.0332;-2.6741,-1.8356,-1.1219;-.9602,-1.779,-1.5555;-3.3757,2.6302,-2.1738;1.9862,1.4718,1.2606;1.8555,-.8924,1.5009;4.2412,.7901,-1.6566;5.2026,-1.4734,-2.1049;.3794,-3.0828,.1914;2.6833,-3.8692,3.7083;-1.721,-3.3154,1.5003;.5815,-4.1155,5.0363;-1.6205,-3.8295,3.9268; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyfluthrin CONF28 gas 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 2937.9918374554 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 -0.0543585046 0.000000 2.929104 0.000000 11.300177 12.676640 0.000000 6.401327 7.198238 6.250325 0.000000 5.072818 6.731498 6.551552 2.263687 0.000000 9.537376 11.390238 2.668122 5.580304 4.970818 0.000000 9.078197 9.616593 7.142101 3.334796 5.081114 7.084917 0.000000 4.511811 5.256303 7.591991 3.601259 3.157826 6.576117 6.897691 0.000000 3.175397 4.108383 8.601272 3.724610 2.967484 7.315815 6.843824 1.513120 0.000000 4.586661 5.236709 7.512209 2.331529 2.402833 6.549492 5.520199 1.532373 1.529888 0.000000 5.346142 5.370878 8.183153 4.540745 4.595991 7.558065 7.660162 1.517881 2.625565 2.587140 0.000000 5.103272 6.412024 6.774450 4.104900 3.118303 5.518339 7.409527 1.517017 2.589402 2.640385 2.536014 0.000000 2.724850 2.700746 9.979710 4.744662 4.289729 8.781465 7.582390 2.622954 1.472302 2.592574 3.075504 3.875766 0.000000 5.214723 6.342816 6.630828 1.362339 1.208844 5.499967 4.569699 2.621791 2.581200 1.478686 3.869018 3.053667 3.798582 0.000000 1.744949 1.747058 11.090093 5.821906 5.079944 9.687869 8.510045 3.784609 2.495519 3.794623 4.263553 4.824937 1.333043 4.808178 0.000000 7.379629 8.451898 5.625024 1.457732 2.682440 4.941641 2.617272 4.847711 4.955533 3.686060 5.878172 5.034254 6.052038 2.392472 7.029185 0.000000 8.289840 9.490109 4.111466 2.447517 3.300070 3.699202 3.500676 5.201444 5.676291 4.395667 6.141786 5.026525 6.928949 3.175619 7.983204 1.515291 0.000000 8.264740 9.019285 6.393182 2.332242 3.989013 6.102298 1.151743 5.933432 5.937136 4.612511 6.801159 6.335949 6.818568 3.532824 7.775923 1.465653 2.491122 0.000000 8.186790 9.752045 3.624249 3.280696 3.165213 2.441382 4.756350 5.252613 5.769998 4.739610 6.334713 4.692081 7.157420 3.481182 8.125427 2.500459 1.397752 3.710593 0.000000 9.410056 10.349474 3.626156 3.254444 4.558029 4.167456 3.628708 5.921858 6.593038 5.189223 6.589532 5.804757 7.774194 4.206780 8.926245 2.538240 1.394725 2.922888 2.422420 0.000000 9.220384 10.819499 2.363474 4.486042 4.356315 1.365713 5.829867 6.002188 6.746094 5.756893 6.936156 5.202448 8.170976 4.660378 9.172555 3.790624 2.420275 4.870486 1.392894 2.804681 0.000000 10.328516 11.367404 2.358009 4.466087 5.455656 3.642319 4.943026 6.602867 7.468431 6.136953 7.177294 6.232520 8.722580 5.227205 9.895422 3.810559 2.410080 4.292361 2.790253 1.392705 2.429823 0.000000 10.230774 11.568966 1.346547 4.950572 5.358738 2.357210 5.881091 6.625564 7.522215 6.368217 7.325098 5.951301 8.886910 5.399012 9.993147 4.278689 2.764922 5.078597 2.399049 2.398172 1.399045 1.383146 0.000000 8.664856 10.753692 4.008513 5.686254 4.524599 1.390874 7.585245 6.179533 6.778888 6.282469 7.298259 4.986560 8.246900 5.282356 9.017205 5.207158 4.264108 6.521120 2.878807 5.053689 2.380889 4.789858 3.612855 0.000000 7.622536 9.672444 4.672651 5.321877 3.946286 2.421857 7.760214 5.068246 5.734289 5.417321 6.162079 3.751798 7.186572 4.663170 7.944527 5.206807 4.458495 6.632812 3.214210 5.317058 3.011446 5.202255 4.181361 1.392529 0.000000 9.129735 11.451604 4.980902 6.645313 5.262830 2.379158 8.298970 7.230495 7.636318 7.274751 8.448798 6.041004 9.075322 6.193056 9.705415 6.025790 5.218122 7.276334 3.830871 6.093487 3.456026 5.866501 4.679745 1.389632 2.425100 0.000000 7.003887 9.310346 6.044914 6.010074 4.215705 3.681539 8.618621 5.216903 5.658917 5.710269 6.386680 3.853333 7.032480 5.095125 7.586083 6.024091 5.537645 7.476546 4.332677 6.536622 4.336564 6.545514 5.559865 2.400255 1.391956 2.791401 0.000000 8.616841 11.143381 6.286240 7.209070 5.468519 3.655528 9.111898 7.329726 7.575864 7.492542 8.606863 6.097556 8.949609 6.524062 9.410372 6.748143 6.168722 8.057501 4.811266 7.184482 4.658342 7.086158 5.944787 2.400108 2.791524 1.394462 2.412795 0.000000 7.556264 10.097223 6.740364 6.925880 4.994968 4.163965 9.259187 6.420857 6.653425 6.782642 7.670118 5.137537 7.978748 6.031711 8.380943 6.748097 6.308067 8.148962 5.021537 7.378777 5.016007 7.380294 6.315594 2.774514 2.418316 2.418976 1.395165 1.393937 0.000000 2.742442 4.460104 8.593015 3.978815 2.587648 7.002846 7.038269 2.191124 1.083476 2.192925 3.515918 2.681174 2.171663 2.670862 2.720336 4.982959 5.690446 6.074415 5.579877 6.770372 6.575563 7.618009 7.519706 6.302872 5.276426 7.008016 5.014300 6.809579 5.864886 0.000000 5.144109 5.214077 7.909837 2.434721 3.278270 7.254332 5.257950 2.225583 2.249109 1.082833 2.694379 3.519960 2.782443 2.162202 4.044561 3.889878 4.696740 4.511850 5.306451 5.278321 6.324868 6.304953 6.750551 7.138514 6.341157 8.178649 6.734967 8.484896 7.826550 3.098983 0.000000 6.380642 6.434882 7.493756 4.578691 4.903711 7.174361 7.578072 2.152637 3.505742 3.078314 1.093640 2.756465 4.112279 4.132099 5.337157 5.824429 5.857168 6.729665 6.079110 6.104809 6.515141 6.546689 6.728148 7.081675 6.013034 8.328549 6.437152 8.632301 7.785271 4.329500 3.099821 0.000000 5.278694 5.290557 8.848103 5.544075 5.302507 8.112710 8.720751 2.155170 3.077446 3.470011 1.094169 2.816766 3.325911 4.736993 4.287969 6.850813 7.067717 7.837010 7.119110 7.551735 7.637414 8.050933 8.079610 7.732493 6.490816 8.838099 6.539296 8.865359 7.808508 3.837206 3.687173 1.769858 0.000000 5.393963 4.877043 8.870410 4.641573 5.023899 8.359733 7.533036 2.188145 2.819400 2.717820 1.091030 3.495531 2.820013 4.135306 4.030359 6.066650 6.518881 6.793125 6.906819 6.909817 7.619077 7.628601 7.943496 8.160043 7.086475 9.300470 7.332154 9.482654 8.578977 3.861829 2.423774 1.763318 1.767392 0.000000 4.912702 6.644920 6.594337 3.925264 2.409361 4.975869 7.135873 2.176698 2.728336 2.810701 3.488956 1.088818 4.143179 2.752574 4.948261 4.634003 4.661821 6.019391 4.145267 5.642018 4.755505 6.111548 5.713638 4.278917 3.083882 5.202221 3.058863 5.181843 4.245552 2.412191 3.840836 3.765647 3.809459 4.341218 0.000000 5.067475 6.408902 7.483558 5.180795 4.055290 6.163617 8.495943 2.145684 3.066580 3.516069 2.775704 1.094087 4.124438 4.081643 4.897873 6.117125 6.078259 7.424456 5.642054 6.834477 6.027002 7.164595 6.785557 5.503243 4.158493 6.479458 3.988877 6.363141 5.243531 3.093897 4.348307 3.081482 2.611853 3.796826 1.772147 0.000000 6.178462 7.333728 5.891330 4.102520 3.512907 4.942697 7.276507 2.156482 3.472656 3.101353 2.787303 1.094818 4.742370 3.339893 5.798704 4.920514 4.623303 6.209902 4.290091 5.201987 4.582442 5.453569 5.159362 4.630087 3.475440 5.838436 3.920206 6.106287 5.288892 3.672555 3.820563 2.558178 3.181373 3.776920 1.770895 1.768784 0.000000 3.690391 2.782347 10.213026 4.900335 4.917334 9.275860 7.583934 2.924828 2.203130 2.832379 2.892161 4.359364 1.083654 4.194164 2.055460 6.299577 7.176460 6.916217 7.568182 7.860735 8.558048 8.823817 9.125998 8.872466 7.828826 9.796776 7.809451 9.776806 8.838330 3.119222 2.615124 3.869493 3.225172 2.270526 4.808055 4.641372 5.065366 0.000000 6.986930 8.356669 6.082626 2.077558 2.322101 4.942617 3.135281 5.074244 4.944620 3.926016 6.292990 5.158948 6.060593 2.489432 6.879267 1.092571 2.149881 2.086110 2.612725 3.396761 3.994603 4.542360 4.761995 4.984176 5.032261 5.594594 5.673148 6.182686 6.218314 4.746790 4.318982 6.380285 7.187000 6.528787 4.553234 6.191423 5.213343 6.472002 0.000000 7.460893 9.264215 4.502155 3.365929 2.547819 2.706997 5.111682 5.040527 5.348610 4.541945 6.300358 4.419362 6.752151 3.214155 7.592490 2.687368 2.154553 4.019556 1.081703 3.401979 2.143962 3.871860 3.381970 2.606242 2.825918 3.352861 3.683616 4.106299 4.246916 4.975870 5.264095 6.217015 7.010937 6.899723 3.665365 5.318499 4.249203 7.299182 2.379981 0.000000 9.706823 10.372846 4.501650 3.339750 5.071669 5.250127 3.056683 6.243194 6.853075 5.366433 6.774875 6.366111 7.892667 4.516478 9.070076 2.758588 2.157066 2.627382 3.406380 1.083080 3.887748 2.147445 3.379230 6.118340 6.318476 7.146471 7.497505 8.209487 8.366468 7.150120 5.238564 6.288759 7.798958 6.932385 6.297448 7.416330 5.802165 7.853119 3.749714 4.300278 0.000000 11.249744 12.129714 2.577088 5.284971 6.461941 4.484664 5.444392 7.361494 8.303283 6.928286 7.768566 7.045867 9.500678 6.133100 10.717209 4.701306 3.403446 4.967797 3.872507 2.167102 3.397646 1.082713 2.127784 5.712615 6.132053 6.784308 7.497897 8.040841 8.354679 8.536392 6.982698 7.038094 8.643036 8.171063 7.030038 7.946121 6.194850 9.509615 5.508810 4.954103 2.499713 0.000000 7.499877 9.279821 4.360191 4.829868 3.773508 2.657484 7.447017 4.370304 5.261900 4.818176 5.316522 3.064507 6.705472 4.229763 7.592120 4.909128 4.115302 6.323201 3.078861 4.825617 2.874989 4.704333 3.823242 2.146313 1.082542 3.399437 2.160871 3.873952 3.405941 4.997064 5.668639 5.054358 5.685078 6.254827 2.655700 3.550280 2.558557 7.234229 4.946653 2.948138 5.773028 5.579148 0.000000 10.043788 12.348877 4.915798 7.158798 5.969884 2.579522 8.407193 8.124997 8.519320 8.050223 9.337891 6.995613 9.959316 6.869535 10.608185 6.348480 5.464299 7.465902 4.136123 6.232607 3.644831 5.917225 4.725353 2.137785 3.396183 1.082950 3.874063 2.169410 3.410496 7.907971 8.899123 9.170578 9.787429 10.154664 6.166627 7.494588 6.734380 10.656159 5.916406 3.797281 7.274531 6.773576 4.277267 0.000000 6.320757 8.580441 6.727309 6.097455 4.255870 4.560672 8.975221 4.654759 5.099751 5.376138 5.751937 3.260103 6.393155 5.033349 6.893620 6.361038 6.014597 7.824503 4.954178 7.004661 5.064211 7.090546 6.211017 3.382140 2.144051 3.875152 1.083756 3.396425 2.153906 4.476138 6.416997 5.895712 5.763028 6.724627 2.583152 3.158246 3.503874 7.182491 6.059533 4.319974 7.897394 8.020414 2.485735 4.957767 0.000000 9.207511 11.846166 7.109992 8.085010 6.299986 4.523067 9.802404 8.296900 8.434917 8.412348 9.608601 7.097296 9.766699 7.407247 10.133571 7.543171 7.021887 8.789540 5.685107 8.054202 5.548951 7.961266 6.815578 3.381834 3.875392 2.146745 3.396765 1.083873 2.152949 7.602792 9.410736 9.676289 9.848056 10.467489 6.148583 7.329399 7.161486 10.637141 6.888122 4.950743 9.069310 8.906862 4.957797 2.498301 4.294688 0.000000 7.363540 10.037258 7.815593 7.630642 5.554830 5.247390 10.044316 6.824600 6.911133 7.260190 8.072496 5.582016 8.130764 6.621768 8.370313 7.542263 7.238289 8.937578 5.999547 8.360557 6.078434 8.423269 7.385297 3.858049 3.399125 3.400589 2.153103 2.152620 1.083537 6.039101 8.332255 8.298181 8.099216 8.971783 4.699026 5.529480 5.890285 9.056825 6.944090 5.156922 9.320635 9.406787 4.302322 4.309481 2.482356 2.482224 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:-5.1122,-1.6434,1.114;-6.9794,.3191,-.0006;5.5745,.6922,-1.7203;-.06,2.2392,.4991;-.3337,.0579,1.0388;4.3137,-1.1442,-.2517;1.2576,4.7146,2.3039;-1.9931,.089,-1.6477;-2.9052,.0274,-.4419;-1.8291,1.1122,-.5188;-2.5129,.6306,-2.967;-.9778,-1.0259,-1.8133;-4.3253,.4126,-.4919;-.6912,1.0344,.4224;-5.3228,-.2218,.1242;1.1308,2.2851,1.3387;2.3628,1.8956,.5471;1.1907,3.6483,1.8737;2.7542,.5538,.5517;3.0586,2.8297,-.2202;3.8364,.135,-.2189;4.1488,2.42,-.9838;4.5225,1.0883,-.979;3.4754,-2.1965,.101;2.2798,-2.4179,-.5777;3.9073,-3.0577,1.1025;1.5001,-3.5184,-.2336;3.1222,-4.1618,1.4327;1.9177,-4.3928,.7702;-2.6602,-.7628,.2577;-2.1448,2.1211,-.7529;-1.6773,.9624,-3.5897;-3.0492,-.153,-3.5107;-3.1894,1.4775,-2.8431;-.6185,-1.4019,-.8567;-1.4329,-1.8544,-2.3642;-.1172,-.6724,-2.3905;-4.601,1.2832,-1.0753;.9885,1.5937,2.1725;2.202,-.1711,1.1345;2.7636,3.8718,-.2189;4.7159,3.1184,-1.5863;1.9689,-1.7321,-1.3555;4.8461,-2.8559,1.6032;.5667,-3.6949,-.7552;3.4531,-4.8383,2.2122;1.3077,-5.2489,1.0331; 0.1972725 0.0763526 0.0632738 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= 1.03D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.57D-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= 765 762 765 765 765 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20759192690 -2150.20759192679 0.000000000112 -2150.20759193 2 2.143076229265e+03 -1.093104672949e+04 3.699825429351e+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. PT1469.400S 2024-09-22T22:37:48.000 -101.57995 -101.57796 -24.70652 -19.20118 -19.18686 -19.14033 -14.33549 -10.33300 -10.30232 -10.30037 -10.28175 -10.26900 -10.25438 -10.23059 -10.23012 -10.21988 -10.21959 -10.21918 -10.21554 -10.20592 -10.20564 -10.20464 -10.19571 -10.19486 -10.19457 -10.19268 -10.19015 -10.18977 -10.18381 -9.49434 -9.49225 -7.25923 -7.25725 -7.24900 -7.24869 -7.24682 -7.24661 -1.24723 -1.14002 -1.10754 -1.05525 -0.93478 -0.93390 -0.91351 -0.89875 -0.87676 -0.85081 -0.83063 -0.79254 -0.78910 -0.77269 -0.77124 -0.75850 -0.74515 -0.71998 -0.68648 -0.67249 -0.64542 -0.63392 -0.62247 -0.61341 -0.58867 -0.58010 -0.57648 -0.56559 -0.55077 -0.53696 -0.53187 -0.52047 -0.51111 -0.50864 -0.50065 -0.50030 -0.48678 -0.48436 -0.47551 -0.46788 -0.46529 -0.46065 -0.45615 -0.44694 -0.44584 -0.43396 -0.42878 -0.42257 -0.41960 -0.41783 -0.41631 -0.41071 -0.40703 -0.39979 -0.39019 -0.38644 -0.38412 -0.37962 -0.37716 -0.37064 -0.36470 -0.36261 -0.35505 -0.35109 -0.34617 -0.34278 -0.33947 -0.32911 -0.31737 -0.30969 -0.28470 -0.27567 -0.27244 -0.25913 -0.24831 -0.05379 -0.04607 -0.04027 -0.03167 -0.02414 -0.02378 -0.02125 -0.01251 -0.00346 -0.00037 0.00303 0.00386 0.00919 0.01117 0.01411 0.01568 0.01841 0.02491 0.02844 0.03068 0.03650 0.03905 0.04041 0.04383 0.04750 0.05333 0.05694 0.05800 0.06179 0.06271 0.07071 0.07200 0.07359 0.07670 0.07983 0.08460 0.08559 0.08852 0.09056 0.09424 0.09709 0.09850 0.10117 0.10220 0.10399 0.10810 0.10973 0.11374 0.11486 0.11699 0.11916 0.12237 0.12456 0.12561 0.12888 0.13031 0.13084 0.13400 0.13725 0.13751 0.14071 0.14432 0.14597 0.14772 0.14950 0.15022 0.15426 0.15984 0.16083 0.16332 0.16597 0.16951 0.17295 0.17839 0.17875 0.18116 0.18200 0.18231 0.18448 0.18758 0.18917 0.19112 0.19663 0.19742 0.19996 0.20103 0.20364 0.20539 0.20900 0.21316 0.21355 0.21503 0.21720 0.21799 0.22023 0.22264 0.22340 0.22514 0.22651 0.23116 0.23282 0.23582 0.23780 0.23829 0.24084 0.24292 0.24575 0.24760 0.24825 0.25428 0.25640 0.25922 0.26107 0.26304 0.26559 0.26797 0.27068 0.27105 0.27286 0.27303 0.27839 0.28065 0.28709 0.28748 0.29024 0.29260 0.29400 0.29942 0.30125 0.30425 0.30705 0.30981 0.31386 0.31544 0.31956 0.32483 0.32637 0.32915 0.33074 0.33404 0.33674 0.33939 0.34487 0.34636 0.34998 0.35647 0.35852 0.36063 0.36626 0.37074 0.37186 0.37862 0.38392 0.38492 0.39086 0.39390 0.39666 0.39958 0.40369 0.40716 0.41706 0.42486 0.42706 0.43206 0.43603 0.44747 0.44947 0.45278 0.45873 0.46527 0.46880 0.47381 0.47860 0.48415 0.49034 0.49526 0.50463 0.50838 0.51678 0.52081 0.52662 0.53035 0.53172 0.53608 0.54448 0.54676 0.55339 0.55590 0.55755 0.56098 0.56443 0.57221 0.57619 0.57797 0.58254 0.58808 0.58947 0.59431 0.59683 0.60879 0.61267 0.61860 0.62476 0.62755 0.63133 0.63779 0.63979 0.64162 0.64852 0.65431 0.66003 0.66333 0.66718 0.67181 0.67360 0.67890 0.68135 0.68390 0.68932 0.69336 0.69500 0.69770 0.70052 0.70378 0.70908 0.71173 0.72073 0.72204 0.72368 0.73127 0.73312 0.73655 0.74240 0.74596 0.75153 0.75164 0.76225 0.76507 0.76791 0.77003 0.77585 0.78016 0.78678 0.78863 0.79401 0.79706 0.80265 0.80336 0.80874 0.82245 0.82647 0.83248 0.83434 0.83615 0.84248 0.84833 0.85015 0.85557 0.86090 0.87021 0.87861 0.88044 0.88293 0.89002 0.89708 0.90226 0.91421 0.91903 0.92728 0.92804 0.93163 0.93624 0.94070 0.94557 0.94715 0.95240 0.95433 0.95949 0.96592 0.97394 0.98491 0.98788 0.99234 0.99392 1.00273 1.01495 1.01711 1.02397 1.02703 1.03572 1.03739 1.04386 1.04986 1.05650 1.06079 1.06744 1.07563 1.08435 1.08962 1.09826 1.10369 1.10767 1.11802 1.12371 1.12789 1.14755 1.15166 1.15911 1.18582 1.18834 1.19864 1.20589 1.21234 1.22202 1.24109 1.24532 1.25909 1.26965 1.27252 1.28984 1.29846 1.31196 1.32159 1.33216 1.34471 1.35043 1.36170 1.37271 1.37869 1.39305 1.41155 1.41625 1.43316 1.43682 1.43900 1.44791 1.45130 1.46244 1.46376 1.46668 1.47658 1.48682 1.49232 1.49584 1.50214 1.50742 1.51293 1.51767 1.52140 1.53759 1.53971 1.55008 1.55925 1.56027 1.56443 1.56786 1.56986 1.57758 1.58045 1.59210 1.59877 1.60639 1.61651 1.62015 1.62590 1.63383 1.63902 1.64437 1.65134 1.65407 1.65661 1.67154 1.67890 1.68226 1.68415 1.69843 1.70318 1.70721 1.71711 1.72740 1.73020 1.73819 1.74053 1.74557 1.74920 1.76262 1.76638 1.78356 1.78522 1.79446 1.80565 1.81220 1.82093 1.82926 1.84105 1.84917 1.85890 1.86303 1.87893 1.88546 1.88654 1.90145 1.90620 1.91330 1.91427 1.92631 1.93690 1.94355 1.95415 1.96082 1.96241 1.96945 1.97345 1.97975 1.98713 1.99781 2.00209 2.00861 2.01501 2.01803 2.03049 2.03880 2.04866 2.06255 2.06736 2.07580 2.08072 2.08490 2.08823 2.10108 2.10869 2.11736 2.12373 2.13928 2.14142 2.16338 2.17343 2.17890 2.18983 2.20408 2.21354 2.22363 2.23932 2.24321 2.26009 2.27090 2.28334 2.29475 2.30833 2.31684 2.32179 2.33008 2.33326 2.33939 2.36441 2.38244 2.39471 2.39803 2.41816 2.42519 2.42751 2.45026 2.46272 2.47325 2.47964 2.49421 2.50758 2.51194 2.52755 2.54269 2.54735 2.55045 2.56141 2.58531 2.59464 2.60998 2.61425 2.61654 2.63299 2.64123 2.64661 2.65343 2.66801 2.67682 2.68360 2.69723 2.70512 2.71258 2.71688 2.72091 2.72881 2.73554 2.74175 2.74332 2.75224 2.75662 2.76119 2.77391 2.78397 2.78483 2.79603 2.80533 2.80882 2.81296 2.83058 2.83668 2.84095 2.85734 2.86252 2.86857 2.87365 2.87925 2.88329 2.90659 2.91603 2.92612 2.92830 2.93952 2.94838 2.95473 2.95845 2.97037 2.98589 3.00573 3.00925 3.03745 3.04276 3.05972 3.07564 3.08096 3.08340 3.09807 3.10641 3.11466 3.12826 3.14227 3.14985 3.15969 3.16221 3.17427 3.18188 3.18833 3.20208 3.21976 3.26339 3.28155 3.29607 3.31325 3.33636 3.35454 3.36001 3.37339 3.38657 3.40531 3.43914 3.44302 3.51825 3.52436 3.54315 3.55549 3.61034 3.62414 3.63051 3.64171 3.67613 3.69061 3.71347 3.75950 3.76657 3.77802 3.78338 3.80805 3.82321 3.83356 3.87655 3.88691 3.94345 3.97765 3.97829 3.98541 4.01986 4.02216 4.04537 4.07711 4.10833 4.12532 4.14358 4.15124 4.16622 4.17593 4.21633 4.25267 4.29118 4.32042 4.51817 4.53796 4.60794 4.83078 4.84223 4.87339 5.09705 5.13510 5.14854 5.29151 5.38119 5.44147 5.64235 5.87813 5.90489 6.33572 6.46428 6.75928 9.74447 9.78115 23.48515 23.55266 23.60425 23.75393 23.77640 23.85608 23.86397 23.90648 23.92950 23.93454 23.94594 23.97635 23.97993 23.98713 24.02929 24.06436 24.07343 24.08667 24.15830 24.16229 24.18430 24.34109 25.79115 25.85488 25.91172 26.04776 26.43236 26.52438 35.87051 49.90928 49.97920 50.01256 66.80050 215.73437 215.77411 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 0.396730 0.564259 -0.150690 0.213088 -0.194418 0.054841 -0.234071 0.217241 0.379968 0.005969 -0.412898 -0.634021 -0.689608 -0.691263 -0.685799 -0.104751 1.415100 -0.329114 0.907662 -0.430828 -1.384059 0.009884 -0.440211 -0.799168 0.723990 0.034008 -0.153530 -0.131651 -0.227334 0.188512 0.169115 0.162353 0.158608 0.129875 0.157218 0.155787 0.146024 0.146705 0.219787 0.177369 0.151437 0.144961 0.130588 0.133168 0.134991 0.134433 0.129742 -0.00000 -0.8484 -2.3632 -2.6468 3.6483 -201.5525 -192.5075 -182.8531 -4.4091 11.2698 -16.9320 -9.2481 -0.2031 9.4512 -4.4091 11.2698 -16.9320 -6.2586 -146.9619 -19.4713 -8.7567 38.6386 14.4582 -13.4854 -31.1036 -51.3656 -38.0924 -15320.9839 -5884.9010 -1799.4697 -45.3991 205.3644 -60.1367 -551.0425 -73.4160 -107.1571 -3207.9259 -2710.0241 -1315.1007 -184.7659 -65.5545 -47.1493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 ALCAMI 2024-09-22T00:00:00.000 0 Wavefunction Cyfluthrin CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2075919 RMSD=1.160e-09 Dipole=-0.9606184,-0.9715338,-0.4399884 Quadrupole=-7.3333566,-11.1478561,18.4812127,0.6021968,2.9119792,-4.3716057 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -4.9716224537 2.0912847326 1.1097600241 0 -5.6613717253 3.8345029454 -1.1408148512 0 4.5874218073 -3.6189811754 -0.816773612 0 1.1660566774 1.6088984661 -0.643290497 0 -0.1312242455 0.587241703 0.9051140467 0 2.8274400288 -3.3979525567 1.176335433 0 3.9035373749 3.4648957469 -0.2162817978 0 -1.9665873262 0.1271124757 -1.6230455526 0 -2.5353802139 1.2016658708 -0.7223003907 0 -1.0802681162 1.2978366636 -1.184856139 0 -2.3425054818 0.0902092651 -3.0931768289 0 -1.7558052557 -1.2494249109 -1.021334717 0 -3.5097798084 2.2027725554 -1.1870621486 0 -0.0139417183 1.1124522598 -0.1773384569 0 -4.5618624044 2.6401968817 -0.495119521 0 2.3241021224 1.4246048206 0.2227049318 0 2.9896543106 0.0899416401 -0.0452919528 0 3.1998916859 2.5721348761 -0.0308833285 0 2.5946227635 -1.010910554 0.7200748255 0 3.9261130965 -0.0624691604 -1.0675798062 0 3.1246767911 -2.2728058565 0.4615848711 0 4.4689825053 -1.3191679692 -1.3237607372 0 4.0647508267 -2.403558189 -0.5662726454 0 1.6354908581 -3.4599604721 1.8904383106 0 0.4084281686 -3.306715037 1.250149951 0 1.7105860066 -3.7509374014 3.2471885839 0 -0.7625284674 -3.4368848838 1.9914038673 0 0.5307462968 -3.8876952207 3.9778053448 0 -0.7058863502 -3.7277065219 3.3547452987 0 -2.6307225566 0.90397647 0.3151060179 0 -0.8423753138 2.0186058082 -1.9571427003 0 -1.5872778314 -0.4635392317 -3.6580151786 0 -3.302470371 -0.4183056996 -3.2238874458 0 -2.4248031481 1.0834611907 -3.5370501012 0 -1.488868206 -1.2020522647 0.0331916763 0 -2.6741250624 -1.8355964481 -1.121924916 0 -0.9602279543 -1.7789536931 -1.5554530089 0 -3.3757217911 2.6302409629 -2.1737764418 0 1.9861566914 1.4718116729 1.2606243294 0 1.8554955487 -0.8923988403 1.5009256164 0 4.2412179273 0.7900628512 -1.6566123395 0 5.2026344202 -1.4733968637 -2.1049367417 0 0.3794131183 -3.0828054303 0.1914147665 0 2.683277139 -3.8692141728 3.7083436686 0 -1.7209625291 -3.3154383189 1.5003002852 0 0.5814907816 -4.1154695529 5.0362594325 0 -1.6204821434 -3.829534123 3.9267582426 Gaussian 16 22-Sep-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 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:-4.9716,2.0913,1.1098;-5.6614,3.8345,-1.1408;4.5874,-3.619,-.8168;1.1661,1.6089,-.6433;-.1312,.5872,.9051;2.8274,-3.398,1.1763;3.9035,3.4649,-.2163;-1.9666,.1271,-1.623;-2.5354,1.2017,-.7223;-1.0803,1.2978,-1.1849;-2.3425,.0902,-3.0932;-1.7558,-1.2494,-1.0213;-3.5098,2.2028,-1.1871;-.0139,1.1125,-.1773;-4.5619,2.6402,-.4951;2.3241,1.4246,.2227;2.9897,.0899,-.0453;3.1999,2.5721,-.0309;2.5946,-1.0109,.7201;3.9261,-.0625,-1.0676;3.1247,-2.2728,.4616;4.469,-1.3192,-1.3238;4.0648,-2.4036,-.5663;1.6355,-3.46,1.8904;.4084,-3.3067,1.2502;1.7106,-3.7509,3.2472;-.7625,-3.4369,1.9914;.5307,-3.8877,3.9778;-.7059,-3.7277,3.3547;-2.6307,.904,.3151;-.8424,2.0186,-1.9571;-1.5873,-.4635,-3.658;-3.3025,-.4183,-3.2239;-2.4248,1.0835,-3.537;-1.4889,-1.2021,.0332;-2.6741,-1.8356,-1.1219;-.9602,-1.779,-1.5555;-3.3757,2.6302,-2.1738;1.9862,1.4718,1.2606;1.8555,-.8924,1.5009;4.2412,.7901,-1.6566;5.2026,-1.4734,-2.1049;.3794,-3.0828,.1914;2.6833,-3.8692,3.7083;-1.721,-3.3154,1.5003;.5815,-4.1155,5.0363;-1.6205,-3.8295,3.9268; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF28 gas 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 2937.9918374554 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 -0.0543585046 0.000000 2.929104 0.000000 11.300177 12.676640 0.000000 6.401327 7.198238 6.250325 0.000000 5.072818 6.731498 6.551552 2.263687 0.000000 9.537376 11.390238 2.668122 5.580304 4.970818 0.000000 9.078197 9.616593 7.142101 3.334796 5.081114 7.084917 0.000000 4.511811 5.256303 7.591991 3.601259 3.157826 6.576117 6.897691 0.000000 3.175397 4.108383 8.601272 3.724610 2.967484 7.315815 6.843824 1.513120 0.000000 4.586661 5.236709 7.512209 2.331529 2.402833 6.549492 5.520199 1.532373 1.529888 0.000000 5.346142 5.370878 8.183153 4.540745 4.595991 7.558065 7.660162 1.517881 2.625565 2.587140 0.000000 5.103272 6.412024 6.774450 4.104900 3.118303 5.518339 7.409527 1.517017 2.589402 2.640385 2.536014 0.000000 2.724850 2.700746 9.979710 4.744662 4.289729 8.781465 7.582390 2.622954 1.472302 2.592574 3.075504 3.875766 0.000000 5.214723 6.342816 6.630828 1.362339 1.208844 5.499967 4.569699 2.621791 2.581200 1.478686 3.869018 3.053667 3.798582 0.000000 1.744949 1.747058 11.090093 5.821906 5.079944 9.687869 8.510045 3.784609 2.495519 3.794623 4.263553 4.824937 1.333043 4.808178 0.000000 7.379629 8.451898 5.625024 1.457732 2.682440 4.941641 2.617272 4.847711 4.955533 3.686060 5.878172 5.034254 6.052038 2.392472 7.029185 0.000000 8.289840 9.490109 4.111466 2.447517 3.300070 3.699202 3.500676 5.201444 5.676291 4.395667 6.141786 5.026525 6.928949 3.175619 7.983204 1.515291 0.000000 8.264740 9.019285 6.393182 2.332242 3.989013 6.102298 1.151743 5.933432 5.937136 4.612511 6.801159 6.335949 6.818568 3.532824 7.775923 1.465653 2.491122 0.000000 8.186790 9.752045 3.624249 3.280696 3.165213 2.441382 4.756350 5.252613 5.769998 4.739610 6.334713 4.692081 7.157420 3.481182 8.125427 2.500459 1.397752 3.710593 0.000000 9.410056 10.349474 3.626156 3.254444 4.558029 4.167456 3.628708 5.921858 6.593038 5.189223 6.589532 5.804757 7.774194 4.206780 8.926245 2.538240 1.394725 2.922888 2.422420 0.000000 9.220384 10.819499 2.363474 4.486042 4.356315 1.365713 5.829867 6.002188 6.746094 5.756893 6.936156 5.202448 8.170976 4.660378 9.172555 3.790624 2.420275 4.870486 1.392894 2.804681 0.000000 10.328516 11.367404 2.358009 4.466087 5.455656 3.642319 4.943026 6.602867 7.468431 6.136953 7.177294 6.232520 8.722580 5.227205 9.895422 3.810559 2.410080 4.292361 2.790253 1.392705 2.429823 0.000000 10.230774 11.568966 1.346547 4.950572 5.358738 2.357210 5.881091 6.625564 7.522215 6.368217 7.325098 5.951301 8.886910 5.399012 9.993147 4.278689 2.764922 5.078597 2.399049 2.398172 1.399045 1.383146 0.000000 8.664856 10.753692 4.008513 5.686254 4.524599 1.390874 7.585245 6.179533 6.778888 6.282469 7.298259 4.986560 8.246900 5.282356 9.017205 5.207158 4.264108 6.521120 2.878807 5.053689 2.380889 4.789858 3.612855 0.000000 7.622536 9.672444 4.672651 5.321877 3.946286 2.421857 7.760214 5.068246 5.734289 5.417321 6.162079 3.751798 7.186572 4.663170 7.944527 5.206807 4.458495 6.632812 3.214210 5.317058 3.011446 5.202255 4.181361 1.392529 0.000000 9.129735 11.451604 4.980902 6.645313 5.262830 2.379158 8.298970 7.230495 7.636318 7.274751 8.448798 6.041004 9.075322 6.193056 9.705415 6.025790 5.218122 7.276334 3.830871 6.093487 3.456026 5.866501 4.679745 1.389632 2.425100 0.000000 7.003887 9.310346 6.044914 6.010074 4.215705 3.681539 8.618621 5.216903 5.658917 5.710269 6.386680 3.853333 7.032480 5.095125 7.586083 6.024091 5.537645 7.476546 4.332677 6.536622 4.336564 6.545514 5.559865 2.400255 1.391956 2.791401 0.000000 8.616841 11.143381 6.286240 7.209070 5.468519 3.655528 9.111898 7.329726 7.575864 7.492542 8.606863 6.097556 8.949609 6.524062 9.410372 6.748143 6.168722 8.057501 4.811266 7.184482 4.658342 7.086158 5.944787 2.400108 2.791524 1.394462 2.412795 0.000000 7.556264 10.097223 6.740364 6.925880 4.994968 4.163965 9.259187 6.420857 6.653425 6.782642 7.670118 5.137537 7.978748 6.031711 8.380943 6.748097 6.308067 8.148962 5.021537 7.378777 5.016007 7.380294 6.315594 2.774514 2.418316 2.418976 1.395165 1.393937 0.000000 2.742442 4.460104 8.593015 3.978815 2.587648 7.002846 7.038269 2.191124 1.083476 2.192925 3.515918 2.681174 2.171663 2.670862 2.720336 4.982959 5.690446 6.074415 5.579877 6.770372 6.575563 7.618009 7.519706 6.302872 5.276426 7.008016 5.014300 6.809579 5.864886 0.000000 5.144109 5.214077 7.909837 2.434721 3.278270 7.254332 5.257950 2.225583 2.249109 1.082833 2.694379 3.519960 2.782443 2.162202 4.044561 3.889878 4.696740 4.511850 5.306451 5.278321 6.324868 6.304953 6.750551 7.138514 6.341157 8.178649 6.734967 8.484896 7.826550 3.098983 0.000000 6.380642 6.434882 7.493756 4.578691 4.903711 7.174361 7.578072 2.152637 3.505742 3.078314 1.093640 2.756465 4.112279 4.132099 5.337157 5.824429 5.857168 6.729665 6.079110 6.104809 6.515141 6.546689 6.728148 7.081675 6.013034 8.328549 6.437152 8.632301 7.785271 4.329500 3.099821 0.000000 5.278694 5.290557 8.848103 5.544075 5.302507 8.112710 8.720751 2.155170 3.077446 3.470011 1.094169 2.816766 3.325911 4.736993 4.287969 6.850813 7.067717 7.837010 7.119110 7.551735 7.637414 8.050933 8.079610 7.732493 6.490816 8.838099 6.539296 8.865359 7.808508 3.837206 3.687173 1.769858 0.000000 5.393963 4.877043 8.870410 4.641573 5.023899 8.359733 7.533036 2.188145 2.819400 2.717820 1.091030 3.495531 2.820013 4.135306 4.030359 6.066650 6.518881 6.793125 6.906819 6.909817 7.619077 7.628601 7.943496 8.160043 7.086475 9.300470 7.332154 9.482654 8.578977 3.861829 2.423774 1.763318 1.767392 0.000000 4.912702 6.644920 6.594337 3.925264 2.409361 4.975869 7.135873 2.176698 2.728336 2.810701 3.488956 1.088818 4.143179 2.752574 4.948261 4.634003 4.661821 6.019391 4.145267 5.642018 4.755505 6.111548 5.713638 4.278917 3.083882 5.202221 3.058863 5.181843 4.245552 2.412191 3.840836 3.765647 3.809459 4.341218 0.000000 5.067475 6.408902 7.483558 5.180795 4.055290 6.163617 8.495943 2.145684 3.066580 3.516069 2.775704 1.094087 4.124438 4.081643 4.897873 6.117125 6.078259 7.424456 5.642054 6.834477 6.027002 7.164595 6.785557 5.503243 4.158493 6.479458 3.988877 6.363141 5.243531 3.093897 4.348307 3.081482 2.611853 3.796826 1.772147 0.000000 6.178462 7.333728 5.891330 4.102520 3.512907 4.942697 7.276507 2.156482 3.472656 3.101353 2.787303 1.094818 4.742370 3.339893 5.798704 4.920514 4.623303 6.209902 4.290091 5.201987 4.582442 5.453569 5.159362 4.630087 3.475440 5.838436 3.920206 6.106287 5.288892 3.672555 3.820563 2.558178 3.181373 3.776920 1.770895 1.768784 0.000000 3.690391 2.782347 10.213026 4.900335 4.917334 9.275860 7.583934 2.924828 2.203130 2.832379 2.892161 4.359364 1.083654 4.194164 2.055460 6.299577 7.176460 6.916217 7.568182 7.860735 8.558048 8.823817 9.125998 8.872466 7.828826 9.796776 7.809451 9.776806 8.838330 3.119222 2.615124 3.869493 3.225172 2.270526 4.808055 4.641372 5.065366 0.000000 6.986930 8.356669 6.082626 2.077558 2.322101 4.942617 3.135281 5.074244 4.944620 3.926016 6.292990 5.158948 6.060593 2.489432 6.879267 1.092571 2.149881 2.086110 2.612725 3.396761 3.994603 4.542360 4.761995 4.984176 5.032261 5.594594 5.673148 6.182686 6.218314 4.746790 4.318982 6.380285 7.187000 6.528787 4.553234 6.191423 5.213343 6.472002 0.000000 7.460893 9.264215 4.502155 3.365929 2.547819 2.706997 5.111682 5.040527 5.348610 4.541945 6.300358 4.419362 6.752151 3.214155 7.592490 2.687368 2.154553 4.019556 1.081703 3.401979 2.143962 3.871860 3.381970 2.606242 2.825918 3.352861 3.683616 4.106299 4.246916 4.975870 5.264095 6.217015 7.010937 6.899723 3.665365 5.318499 4.249203 7.299182 2.379981 0.000000 9.706823 10.372846 4.501650 3.339750 5.071669 5.250127 3.056683 6.243194 6.853075 5.366433 6.774875 6.366111 7.892667 4.516478 9.070076 2.758588 2.157066 2.627382 3.406380 1.083080 3.887748 2.147445 3.379230 6.118340 6.318476 7.146471 7.497505 8.209487 8.366468 7.150120 5.238564 6.288759 7.798958 6.932385 6.297448 7.416330 5.802165 7.853119 3.749714 4.300278 0.000000 11.249744 12.129714 2.577088 5.284971 6.461941 4.484664 5.444392 7.361494 8.303283 6.928286 7.768566 7.045867 9.500678 6.133100 10.717209 4.701306 3.403446 4.967797 3.872507 2.167102 3.397646 1.082713 2.127784 5.712615 6.132053 6.784308 7.497897 8.040841 8.354679 8.536392 6.982698 7.038094 8.643036 8.171063 7.030038 7.946121 6.194850 9.509615 5.508810 4.954103 2.499713 0.000000 7.499877 9.279821 4.360191 4.829868 3.773508 2.657484 7.447017 4.370304 5.261900 4.818176 5.316522 3.064507 6.705472 4.229763 7.592120 4.909128 4.115302 6.323201 3.078861 4.825617 2.874989 4.704333 3.823242 2.146313 1.082542 3.399437 2.160871 3.873952 3.405941 4.997064 5.668639 5.054358 5.685078 6.254827 2.655700 3.550280 2.558557 7.234229 4.946653 2.948138 5.773028 5.579148 0.000000 10.043788 12.348877 4.915798 7.158798 5.969884 2.579522 8.407193 8.124997 8.519320 8.050223 9.337891 6.995613 9.959316 6.869535 10.608185 6.348480 5.464299 7.465902 4.136123 6.232607 3.644831 5.917225 4.725353 2.137785 3.396183 1.082950 3.874063 2.169410 3.410496 7.907971 8.899123 9.170578 9.787429 10.154664 6.166627 7.494588 6.734380 10.656159 5.916406 3.797281 7.274531 6.773576 4.277267 0.000000 6.320757 8.580441 6.727309 6.097455 4.255870 4.560672 8.975221 4.654759 5.099751 5.376138 5.751937 3.260103 6.393155 5.033349 6.893620 6.361038 6.014597 7.824503 4.954178 7.004661 5.064211 7.090546 6.211017 3.382140 2.144051 3.875152 1.083756 3.396425 2.153906 4.476138 6.416997 5.895712 5.763028 6.724627 2.583152 3.158246 3.503874 7.182491 6.059533 4.319974 7.897394 8.020414 2.485735 4.957767 0.000000 9.207511 11.846166 7.109992 8.085010 6.299986 4.523067 9.802404 8.296900 8.434917 8.412348 9.608601 7.097296 9.766699 7.407247 10.133571 7.543171 7.021887 8.789540 5.685107 8.054202 5.548951 7.961266 6.815578 3.381834 3.875392 2.146745 3.396765 1.083873 2.152949 7.602792 9.410736 9.676289 9.848056 10.467489 6.148583 7.329399 7.161486 10.637141 6.888122 4.950743 9.069310 8.906862 4.957797 2.498301 4.294688 0.000000 7.363540 10.037258 7.815593 7.630642 5.554830 5.247390 10.044316 6.824600 6.911133 7.260190 8.072496 5.582016 8.130764 6.621768 8.370313 7.542263 7.238289 8.937578 5.999547 8.360557 6.078434 8.423269 7.385297 3.858049 3.399125 3.400589 2.153103 2.152620 1.083537 6.039101 8.332255 8.298181 8.099216 8.971783 4.699026 5.529480 5.890285 9.056825 6.944090 5.156922 9.320635 9.406787 4.302322 4.309481 2.482356 2.482224 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:-5.1122,-1.6434,1.114;-6.9794,.3191,-.0006;5.5745,.6922,-1.7203;-.06,2.2392,.4991;-.3337,.0579,1.0388;4.3137,-1.1442,-.2517;1.2576,4.7146,2.3039;-1.9931,.089,-1.6477;-2.9052,.0274,-.4419;-1.8291,1.1122,-.5188;-2.5129,.6306,-2.967;-.9778,-1.0259,-1.8133;-4.3253,.4126,-.4919;-.6912,1.0344,.4224;-5.3228,-.2218,.1242;1.1308,2.2851,1.3387;2.3628,1.8956,.5471;1.1907,3.6483,1.8737;2.7542,.5538,.5517;3.0586,2.8297,-.2202;3.8364,.135,-.2189;4.1488,2.42,-.9838;4.5225,1.0883,-.979;3.4754,-2.1965,.101;2.2798,-2.4179,-.5777;3.9073,-3.0577,1.1025;1.5001,-3.5184,-.2336;3.1222,-4.1618,1.4327;1.9177,-4.3928,.7702;-2.6602,-.7628,.2577;-2.1448,2.1211,-.7529;-1.6773,.9624,-3.5897;-3.0492,-.153,-3.5107;-3.1894,1.4775,-2.8431;-.6185,-1.4019,-.8567;-1.4329,-1.8544,-2.3642;-.1172,-.6724,-2.3905;-4.601,1.2832,-1.0753;.9885,1.5937,2.1725;2.202,-.1711,1.1345;2.7636,3.8718,-.2189;4.7159,3.1184,-1.5863;1.9689,-1.7321,-1.3555;4.8461,-2.8559,1.6032;.5667,-3.6949,-.7552;3.4531,-4.8383,2.2122;1.3077,-5.2489,1.0331; 0.1972725 0.0763526 0.0632738 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= 1.03D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.57D-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= 765 762 765 765 765 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20759192690 -2150.20759192651 0.000000000393 -2150.20759193 2 2.143076229265e+03 -1.093104672949e+04 3.699825429350e+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 4.6175 268.51 0.0276 0.000 108 115 0.10997 109 115 0.11364 112 113 0.65591 112 115 -0.13358 -2150.03790250 2 Singlet-A 5.0108 247.43 0.0010 0.000 112 114 0.69072 3 Singlet-A 5.0787 244.13 0.1350 0.000 108 113 -0.10527 109 113 -0.13303 109 118 -0.10725 112 113 0.10129 112 115 0.55206 112 116 -0.30651 112 118 -0.10037 4 Singlet-A 5.1049 242.87 0.0445 0.000 108 115 0.12799 109 118 0.16675 110 113 0.13568 110 115 -0.14477 112 115 0.36367 112 116 0.49610 5 Singlet-A 5.1917 238.81 0.0180 0.000 111 113 0.69756 6 Singlet-A 5.2327 236.94 0.2092 0.000 111 114 0.62060 111 117 -0.27030 111 118 0.12780 7 Singlet-A 5.3118 233.41 0.0027 0.000 108 113 0.18646 108 115 0.10431 110 113 0.57076 110 115 -0.16904 112 116 -0.24635 8 Singlet-A 5.4157 228.93 0.0508 0.000 111 114 0.20297 111 117 0.42621 111 118 -0.20005 111 119 -0.41561 111 120 -0.19914 9 Singlet-A 5.4663 226.81 0.0026 0.000 108 113 -0.22310 108 115 -0.14959 109 115 -0.10740 110 115 -0.10495 112 117 0.29014 112 118 0.52189 10 Singlet-A 5.5335 224.06 0.0716 0.000 108 113 -0.14526 109 113 0.66785 PT58916.400S 2024-09-23T02:15:53.000 -101.57995 -101.57796 -24.70652 -19.20118 -19.18686 -19.14033 -14.33549 -10.33300 -10.30232 -10.30037 -10.28175 -10.26900 -10.25438 -10.23059 -10.23012 -10.21988 -10.21959 -10.21918 -10.21554 -10.20592 -10.20564 -10.20464 -10.19571 -10.19486 -10.19457 -10.19268 -10.19015 -10.18977 -10.18381 -9.49434 -9.49225 -7.25923 -7.25725 -7.24900 -7.24869 -7.24682 -7.24661 -1.24723 -1.14002 -1.10754 -1.05525 -0.93478 -0.93390 -0.91351 -0.89875 -0.87676 -0.85081 -0.83063 -0.79254 -0.78910 -0.77269 -0.77124 -0.75850 -0.74515 -0.71998 -0.68648 -0.67249 -0.64542 -0.63392 -0.62247 -0.61341 -0.58867 -0.58010 -0.57648 -0.56559 -0.55077 -0.53696 -0.53187 -0.52047 -0.51111 -0.50864 -0.50065 -0.50030 -0.48678 -0.48436 -0.47551 -0.46788 -0.46529 -0.46065 -0.45615 -0.44694 -0.44584 -0.43396 -0.42878 -0.42257 -0.41960 -0.41783 -0.41631 -0.41071 -0.40703 -0.39979 -0.39019 -0.38644 -0.38412 -0.37962 -0.37716 -0.37064 -0.36470 -0.36261 -0.35505 -0.35109 -0.34617 -0.34278 -0.33947 -0.32911 -0.31737 -0.30969 -0.28470 -0.27567 -0.27244 -0.25913 -0.24831 -0.05379 -0.04607 -0.04027 -0.03167 -0.02414 -0.02378 -0.02125 -0.01251 -0.00346 -0.00037 0.00303 0.00386 0.00919 0.01117 0.01411 0.01568 0.01841 0.02491 0.02844 0.03068 0.03650 0.03905 0.04041 0.04383 0.04750 0.05333 0.05694 0.05800 0.06179 0.06271 0.07071 0.07200 0.07359 0.07670 0.07983 0.08460 0.08559 0.08852 0.09056 0.09424 0.09709 0.09850 0.10117 0.10220 0.10399 0.10810 0.10973 0.11374 0.11486 0.11699 0.11916 0.12237 0.12456 0.12561 0.12888 0.13031 0.13084 0.13400 0.13725 0.13751 0.14071 0.14432 0.14597 0.14772 0.14950 0.15022 0.15426 0.15984 0.16083 0.16332 0.16597 0.16951 0.17295 0.17839 0.17875 0.18116 0.18200 0.18231 0.18448 0.18758 0.18917 0.19112 0.19663 0.19742 0.19996 0.20103 0.20364 0.20539 0.20900 0.21316 0.21355 0.21503 0.21720 0.21799 0.22023 0.22264 0.22340 0.22514 0.22651 0.23116 0.23282 0.23582 0.23780 0.23829 0.24084 0.24292 0.24575 0.24760 0.24825 0.25428 0.25640 0.25922 0.26107 0.26304 0.26559 0.26797 0.27068 0.27105 0.27286 0.27303 0.27839 0.28065 0.28709 0.28748 0.29024 0.29260 0.29400 0.29942 0.30125 0.30425 0.30705 0.30981 0.31386 0.31544 0.31956 0.32483 0.32637 0.32915 0.33074 0.33404 0.33674 0.33939 0.34487 0.34636 0.34998 0.35647 0.35852 0.36063 0.36626 0.37074 0.37186 0.37862 0.38392 0.38492 0.39086 0.39390 0.39666 0.39958 0.40369 0.40716 0.41706 0.42486 0.42706 0.43206 0.43603 0.44747 0.44947 0.45278 0.45873 0.46527 0.46880 0.47381 0.47860 0.48415 0.49034 0.49526 0.50463 0.50838 0.51678 0.52081 0.52662 0.53035 0.53172 0.53608 0.54448 0.54676 0.55339 0.55590 0.55755 0.56098 0.56443 0.57221 0.57619 0.57797 0.58254 0.58808 0.58947 0.59431 0.59683 0.60879 0.61267 0.61860 0.62476 0.62755 0.63133 0.63779 0.63979 0.64162 0.64852 0.65431 0.66003 0.66333 0.66718 0.67181 0.67360 0.67890 0.68135 0.68390 0.68932 0.69336 0.69500 0.69770 0.70052 0.70378 0.70908 0.71173 0.72073 0.72204 0.72368 0.73127 0.73312 0.73655 0.74240 0.74596 0.75153 0.75164 0.76225 0.76507 0.76791 0.77003 0.77585 0.78016 0.78678 0.78863 0.79401 0.79706 0.80265 0.80336 0.80874 0.82245 0.82647 0.83248 0.83434 0.83615 0.84248 0.84833 0.85015 0.85557 0.86090 0.87021 0.87861 0.88044 0.88293 0.89002 0.89708 0.90226 0.91421 0.91903 0.92728 0.92804 0.93163 0.93624 0.94070 0.94557 0.94715 0.95240 0.95433 0.95949 0.96592 0.97394 0.98491 0.98788 0.99234 0.99392 1.00273 1.01495 1.01711 1.02397 1.02703 1.03572 1.03739 1.04386 1.04986 1.05650 1.06079 1.06744 1.07563 1.08435 1.08962 1.09826 1.10369 1.10767 1.11802 1.12371 1.12789 1.14755 1.15166 1.15911 1.18582 1.18834 1.19864 1.20589 1.21234 1.22202 1.24109 1.24532 1.25909 1.26965 1.27252 1.28984 1.29846 1.31196 1.32159 1.33216 1.34471 1.35043 1.36170 1.37271 1.37869 1.39305 1.41155 1.41625 1.43316 1.43682 1.43900 1.44791 1.45130 1.46244 1.46376 1.46668 1.47658 1.48682 1.49232 1.49584 1.50214 1.50742 1.51293 1.51767 1.52140 1.53759 1.53971 1.55008 1.55925 1.56027 1.56443 1.56786 1.56986 1.57758 1.58045 1.59210 1.59877 1.60639 1.61651 1.62015 1.62590 1.63383 1.63902 1.64437 1.65134 1.65407 1.65661 1.67154 1.67890 1.68226 1.68415 1.69843 1.70318 1.70721 1.71711 1.72740 1.73020 1.73819 1.74053 1.74557 1.74920 1.76262 1.76638 1.78356 1.78522 1.79446 1.80565 1.81220 1.82093 1.82926 1.84105 1.84917 1.85890 1.86303 1.87893 1.88546 1.88654 1.90145 1.90620 1.91330 1.91427 1.92631 1.93690 1.94355 1.95415 1.96082 1.96241 1.96945 1.97345 1.97975 1.98713 1.99781 2.00209 2.00861 2.01501 2.01803 2.03049 2.03880 2.04866 2.06255 2.06736 2.07580 2.08072 2.08490 2.08823 2.10108 2.10869 2.11736 2.12373 2.13928 2.14142 2.16338 2.17343 2.17890 2.18983 2.20408 2.21354 2.22363 2.23932 2.24321 2.26009 2.27090 2.28334 2.29475 2.30833 2.31684 2.32179 2.33008 2.33326 2.33939 2.36441 2.38244 2.39471 2.39803 2.41816 2.42519 2.42751 2.45026 2.46272 2.47325 2.47964 2.49421 2.50758 2.51194 2.52755 2.54269 2.54735 2.55045 2.56141 2.58531 2.59464 2.60998 2.61425 2.61654 2.63299 2.64123 2.64661 2.65343 2.66801 2.67682 2.68360 2.69723 2.70512 2.71258 2.71688 2.72091 2.72881 2.73554 2.74175 2.74332 2.75224 2.75662 2.76119 2.77391 2.78397 2.78483 2.79603 2.80533 2.80882 2.81296 2.83058 2.83668 2.84095 2.85734 2.86252 2.86857 2.87365 2.87925 2.88329 2.90659 2.91603 2.92612 2.92830 2.93952 2.94838 2.95473 2.95845 2.97037 2.98589 3.00573 3.00925 3.03745 3.04276 3.05972 3.07564 3.08096 3.08340 3.09807 3.10641 3.11466 3.12826 3.14227 3.14985 3.15969 3.16221 3.17427 3.18188 3.18833 3.20208 3.21976 3.26339 3.28155 3.29607 3.31325 3.33636 3.35454 3.36001 3.37339 3.38657 3.40531 3.43914 3.44302 3.51825 3.52436 3.54315 3.55549 3.61034 3.62414 3.63051 3.64171 3.67613 3.69061 3.71347 3.75950 3.76657 3.77802 3.78338 3.80805 3.82321 3.83356 3.87655 3.88691 3.94345 3.97765 3.97829 3.98541 4.01986 4.02216 4.04537 4.07711 4.10833 4.12532 4.14358 4.15124 4.16622 4.17593 4.21633 4.25267 4.29118 4.32042 4.51817 4.53796 4.60794 4.83078 4.84223 4.87339 5.09705 5.13510 5.14854 5.29151 5.38119 5.44147 5.64235 5.87813 5.90489 6.33572 6.46428 6.75928 9.74447 9.78115 23.48515 23.55266 23.60425 23.75393 23.77640 23.85608 23.86397 23.90648 23.92950 23.93454 23.94594 23.97635 23.97993 23.98713 24.02929 24.06436 24.07343 24.08667 24.15830 24.16229 24.18430 24.34109 25.79115 25.85488 25.91172 26.04776 26.43236 26.52438 35.87051 49.90928 49.97920 50.01256 66.80050 215.73437 215.77411 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 0.396730 0.564259 -0.150690 0.213088 -0.194418 0.054841 -0.234071 0.217241 0.379968 0.005969 -0.412898 -0.634021 -0.689608 -0.691263 -0.685799 -0.104751 1.415100 -0.329114 0.907661 -0.430828 -1.384059 0.009884 -0.440211 -0.799168 0.723990 0.034008 -0.153530 -0.131651 -0.227334 0.188512 0.169115 0.162353 0.158608 0.129875 0.157218 0.155787 0.146024 0.146705 0.219787 0.177369 0.151437 0.144961 0.130588 0.133168 0.134991 0.134433 0.129742 -0.00000 -0.8484 -2.3632 -2.6468 3.6483 -201.5525 -192.5075 -182.8531 -4.4091 11.2698 -16.9320 -9.2481 -0.2031 9.4512 -4.4091 11.2698 -16.9320 -6.2586 -146.9619 -19.4713 -8.7567 38.6386 14.4582 -13.4854 -31.1036 -51.3656 -38.0924 -15320.9839 -5884.9010 -1799.4697 -45.3991 205.3644 -60.1367 -551.0425 -73.4160 -107.1571 -3207.9259 -2710.0241 -1315.1007 -184.7659 -65.5545 -47.1493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 ALCAMI 2024-09-23T00:00:00.000 0 Electronic spectrum Cyfluthrin CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2075919 RMSD=1.166e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -4.9716224537 2.0912847326 1.1097600241 0 -5.6613717253 3.8345029454 -1.1408148512 0 4.5874218073 -3.6189811754 -0.816773612 0 1.1660566774 1.6088984661 -0.643290497 0 -0.1312242455 0.587241703 0.9051140467 0 2.8274400288 -3.3979525567 1.176335433 0 3.9035373749 3.4648957469 -0.2162817978 0 -1.9665873262 0.1271124757 -1.6230455526 0 -2.5353802139 1.2016658708 -0.7223003907 0 -1.0802681162 1.2978366636 -1.184856139 0 -2.3425054818 0.0902092651 -3.0931768289 0 -1.7558052557 -1.2494249109 -1.021334717 0 -3.5097798084 2.2027725554 -1.1870621486 0 -0.0139417183 1.1124522598 -0.1773384569 0 -4.5618624044 2.6401968817 -0.495119521 0 2.3241021224 1.4246048206 0.2227049318 0 2.9896543106 0.0899416401 -0.0452919528 0 3.1998916859 2.5721348761 -0.0308833285 0 2.5946227635 -1.010910554 0.7200748255 0 3.9261130965 -0.0624691604 -1.0675798062 0 3.1246767911 -2.2728058565 0.4615848711 0 4.4689825053 -1.3191679692 -1.3237607372 0 4.0647508267 -2.403558189 -0.5662726454 0 1.6354908581 -3.4599604721 1.8904383106 0 0.4084281686 -3.306715037 1.250149951 0 1.7105860066 -3.7509374014 3.2471885839 0 -0.7625284674 -3.4368848838 1.9914038673 0 0.5307462968 -3.8876952207 3.9778053448 0 -0.7058863502 -3.7277065219 3.3547452987 0 -2.6307225566 0.90397647 0.3151060179 0 -0.8423753138 2.0186058082 -1.9571427003 0 -1.5872778314 -0.4635392317 -3.6580151786 0 -3.302470371 -0.4183056996 -3.2238874458 0 -2.4248031481 1.0834611907 -3.5370501012 0 -1.488868206 -1.2020522647 0.0331916763 0 -2.6741250624 -1.8355964481 -1.121924916 0 -0.9602279543 -1.7789536931 -1.5554530089 0 -3.3757217911 2.6302409629 -2.1737764418 0 1.9861566914 1.4718116729 1.2606243294 0 1.8554955487 -0.8923988403 1.5009256164 0 4.2412179273 0.7900628512 -1.6566123395 0 5.2026344202 -1.4733968637 -2.1049367417 0 0.3794131183 -3.0828054303 0.1914147665 0 2.683277139 -3.8692141728 3.7083436686 0 -1.7209625291 -3.3154383189 1.5003002852 0 0.5814907816 -4.1154695529 5.0362594325 0 -1.6204821434 -3.829534123 3.9267582426 Gaussian 16 23-Sep-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 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:-4.9716,2.0913,1.1098;-5.6614,3.8345,-1.1408;4.5874,-3.619,-.8168;1.1661,1.6089,-.6433;-.1312,.5872,.9051;2.8274,-3.398,1.1763;3.9035,3.4649,-.2163;-1.9666,.1271,-1.623;-2.5354,1.2017,-.7223;-1.0803,1.2978,-1.1849;-2.3425,.0902,-3.0932;-1.7558,-1.2494,-1.0213;-3.5098,2.2028,-1.1871;-.0139,1.1125,-.1773;-4.5619,2.6402,-.4951;2.3241,1.4246,.2227;2.9897,.0899,-.0453;3.1999,2.5721,-.0309;2.5946,-1.0109,.7201;3.9261,-.0625,-1.0676;3.1247,-2.2728,.4616;4.469,-1.3192,-1.3238;4.0648,-2.4036,-.5663;1.6355,-3.46,1.8904;.4084,-3.3067,1.2502;1.7106,-3.7509,3.2472;-.7625,-3.4369,1.9914;.5307,-3.8877,3.9778;-.7059,-3.7277,3.3547;-2.6307,.904,.3151;-.8424,2.0186,-1.9571;-1.5873,-.4635,-3.658;-3.3025,-.4183,-3.2239;-2.4248,1.0835,-3.537;-1.4889,-1.2021,.0332;-2.6741,-1.8356,-1.1219;-.9602,-1.779,-1.5555;-3.3757,2.6302,-2.1738;1.9862,1.4718,1.2606;1.8555,-.8924,1.5009;4.2412,.7901,-1.6566;5.2026,-1.4734,-2.1049;.3794,-3.0828,.1914;2.6833,-3.8692,3.7083;-1.721,-3.3154,1.5003;.5815,-4.1155,5.0363;-1.6205,-3.8295,3.9268; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyfluthrin CONF28 gas 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 2937.9918374554 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 -0.0543585046 0.000000 2.929104 0.000000 11.300177 12.676640 0.000000 6.401327 7.198238 6.250325 0.000000 5.072818 6.731498 6.551552 2.263687 0.000000 9.537376 11.390238 2.668122 5.580304 4.970818 0.000000 9.078197 9.616593 7.142101 3.334796 5.081114 7.084917 0.000000 4.511811 5.256303 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2.225583 2.249109 1.082833 2.694379 3.519960 2.782443 2.162202 4.044561 3.889878 4.696740 4.511850 5.306451 5.278321 6.324868 6.304953 6.750551 7.138514 6.341157 8.178649 6.734967 8.484896 7.826550 3.098983 0.000000 6.380642 6.434882 7.493756 4.578691 4.903711 7.174361 7.578072 2.152637 3.505742 3.078314 1.093640 2.756465 4.112279 4.132099 5.337157 5.824429 5.857168 6.729665 6.079110 6.104809 6.515141 6.546689 6.728148 7.081675 6.013034 8.328549 6.437152 8.632301 7.785271 4.329500 3.099821 0.000000 5.278694 5.290557 8.848103 5.544075 5.302507 8.112710 8.720751 2.155170 3.077446 3.470011 1.094169 2.816766 3.325911 4.736993 4.287969 6.850813 7.067717 7.837010 7.119110 7.551735 7.637414 8.050933 8.079610 7.732493 6.490816 8.838099 6.539296 8.865359 7.808508 3.837206 3.687173 1.769858 0.000000 5.393963 4.877043 8.870410 4.641573 5.023899 8.359733 7.533036 2.188145 2.819400 2.717820 1.091030 3.495531 2.820013 4.135306 4.030359 6.066650 6.518881 6.793125 6.906819 6.909817 7.619077 7.628601 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0 0 0 0 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:-5.1122,-1.6434,1.114;-6.9794,.3191,-.0006;5.5745,.6922,-1.7203;-.06,2.2392,.4991;-.3337,.0579,1.0388;4.3137,-1.1442,-.2517;1.2576,4.7146,2.3039;-1.9931,.089,-1.6477;-2.9052,.0274,-.4419;-1.8291,1.1122,-.5188;-2.5129,.6306,-2.967;-.9778,-1.0259,-1.8133;-4.3253,.4126,-.4919;-.6912,1.0344,.4224;-5.3228,-.2218,.1242;1.1308,2.2851,1.3387;2.3628,1.8956,.5471;1.1907,3.6483,1.8737;2.7542,.5538,.5517;3.0586,2.8297,-.2202;3.8364,.135,-.2189;4.1488,2.42,-.9838;4.5225,1.0883,-.979;3.4754,-2.1965,.101;2.2798,-2.4179,-.5777;3.9073,-3.0577,1.1025;1.5001,-3.5184,-.2336;3.1222,-4.1618,1.4327;1.9177,-4.3928,.7702;-2.6602,-.7628,.2577;-2.1448,2.1211,-.7529;-1.6773,.9624,-3.5897;-3.0492,-.153,-3.5107;-3.1894,1.4775,-2.8431;-.6185,-1.4019,-.8567;-1.4329,-1.8544,-2.3642;-.1172,-.6724,-2.3905;-4.601,1.2832,-1.0753;.9885,1.5937,2.1725;2.202,-.1711,1.1345;2.7636,3.8718,-.2189;4.7159,3.1184,-1.5863;1.9689,-1.7321,-1.3555;4.8461,-2.8559,1.6032;.5667,-3.6949,-.7552;3.4531,-4.8383,2.2122;1.3077,-5.2489,1.0331; 0.1972725 0.0763526 0.0632738 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= 1.13D-06 NBF= 1309 NBsUse= 1304 1.00D-06 EigRej= 8.92D-07 NBFU= 1304 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= 1416 1415 1415 1416 1416 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.21265165989 -2150.30354576522 -0.090894105331 -2150.30310955443 0.000436210797 -2150.30418870526 -0.001079150835 -2150.30423856965 -0.000049864391 -2150.30424635163 -0.000007781979 -2150.30424867843 -0.000002326798 -2150.30424890276 -0.000000224335 -2150.30424893396 -0.000000031198 -2150.30424893559 -0.000000001631 -2150.30424893538 0.000000000216 -2150.30424893603 -0.000000000658 -2150.30424893576 0.000000000277 -2150.30424894 13 2.142648179962e+03 -1.093124973523e+04 3.700359827383e+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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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 -0.299510 -0.294002 -0.517659 -0.476129 -0.637884 -0.796674 -1.074480 0.372242 0.445058 -0.098736 -0.444189 -0.654302 0.229802 0.458492 -0.356841 0.442543 0.678152 0.537011 -0.517039 -0.163954 0.515798 -0.194279 0.167475 0.548798 0.208910 -0.382157 0.046013 -0.031304 -0.564139 0.182689 0.128761 0.148504 0.151399 0.148904 0.230532 0.144337 0.157903 0.161180 0.196483 0.180683 0.156903 0.150306 0.150746 0.146544 0.147165 0.135024 0.134918 -0.00000 -0.7619 -2.4210 -2.6954 3.7023 -199.4026 -192.5764 -182.3806 -4.6123 10.4614 -16.7227 -7.9494 -1.1232 9.0726 -4.6123 10.4614 -16.7227 -1.4329 -145.9672 -19.5924 -10.5418 35.3682 13.2628 -13.5176 -31.0511 -52.2475 -37.0101 -15196.1645 -5892.2004 -1796.5592 -38.7388 177.0062 -62.9678 -543.7182 -78.2616 -106.6282 -3201.7521 -2696.3487 -1315.9251 -178.0238 -69.0968 -45.8033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 ALCAMI 2024-09-23T00:00:00.000 0 Single Point Cyfluthrin CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3042489 RMSD=2.281e-09 Dipole=-0.9481661,-1.0149205,-0.4388453 Quadrupole=-7.1632598,-10.6881747,17.8514345,-0.2733775,2.8602817,-4.1261724 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -4.9716224537 2.0912847326 1.1097600241 0 -5.6613717253 3.8345029454 -1.1408148512 0 4.5874218073 -3.6189811754 -0.816773612 0 1.1660566774 1.6088984661 -0.643290497 0 -0.1312242455 0.587241703 0.9051140467 0 2.8274400288 -3.3979525567 1.176335433 0 3.9035373749 3.4648957469 -0.2162817978 0 -1.9665873262 0.1271124757 -1.6230455526 0 -2.5353802139 1.2016658708 -0.7223003907 0 -1.0802681162 1.2978366636 -1.184856139 0 -2.3425054818 0.0902092651 -3.0931768289 0 -1.7558052557 -1.2494249109 -1.021334717 0 -3.5097798084 2.2027725554 -1.1870621486 0 -0.0139417183 1.1124522598 -0.1773384569 0 -4.5618624044 2.6401968817 -0.495119521 0 2.3241021224 1.4246048206 0.2227049318 0 2.9896543106 0.0899416401 -0.0452919528 0 3.1998916859 2.5721348761 -0.0308833285 0 2.5946227635 -1.010910554 0.7200748255 0 3.9261130965 -0.0624691604 -1.0675798062 0 3.1246767911 -2.2728058565 0.4615848711 0 4.4689825053 -1.3191679692 -1.3237607372 0 4.0647508267 -2.403558189 -0.5662726454 0 1.6354908581 -3.4599604721 1.8904383106 0 0.4084281686 -3.306715037 1.250149951 0 1.7105860066 -3.7509374014 3.2471885839 0 -0.7625284674 -3.4368848838 1.9914038673 0 0.5307462968 -3.8876952207 3.9778053448 0 -0.7058863502 -3.7277065219 3.3547452987 0 -2.6307225566 0.90397647 0.3151060179 0 -0.8423753138 2.0186058082 -1.9571427003 0 -1.5872778314 -0.4635392317 -3.6580151786 0 -3.302470371 -0.4183056996 -3.2238874458 0 -2.4248031481 1.0834611907 -3.5370501012 0 -1.488868206 -1.2020522647 0.0331916763 0 -2.6741250624 -1.8355964481 -1.121924916 0 -0.9602279543 -1.7789536931 -1.5554530089 0 -3.3757217911 2.6302409629 -2.1737764418 0 1.9861566914 1.4718116729 1.2606243294 0 1.8554955487 -0.8923988403 1.5009256164 0 4.2412179273 0.7900628512 -1.6566123395 0 5.2026344202 -1.4733968637 -2.1049367417 0 0.3794131183 -3.0828054303 0.1914147665 0 2.683277139 -3.8692141728 3.7083436686 0 -1.7209625291 -3.3154383189 1.5003002852 0 0.5814907816 -4.1154695529 5.0362594325 0 -1.6204821434 -3.829534123 3.9267582426