Gaussian 16 GINC-GALAPAGAR APULGAR Optimization Allethrin CONF186 octanol EM64L-G16RevC.01 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5594,-.3154,.428;-.837,.6427,1.8818;4.0114,2.6417,-.0498;-2.7767,-1.5289,.6268;-3.1353,-.1465,.1702;-1.7025,-.6261,.043;-2.8044,-1.8232,2.1064;-3.1601,-2.7223,-.2149;-3.9316,.1108,-1.0443;-.6569,-.0259,.8917;-4.8932,1.0301,-1.1857;1.6873,.1971,1.1451;-5.6406,1.1612,-2.4793;-5.3363,1.9823,-.1161;1.9796,1.6624,.8452;2.8925,-.5553,.6478;3.8462,.2687,.1889;3.3797,1.6587,.2741;2.9254,-2.036,.7049;5.1704,-.0994,-.3855;5.1241,-.529,-1.8242;4.0395,-.6751,-2.575;-3.2862,.5536,.9845;-1.367,-.9043,-.9502;-2.6233,-.9455,2.7235;-3.7849,-2.2168,2.3823;-2.0628,-2.5802,2.3706;-4.2005,-3.001,-.0345;-3.0443,-2.5469,-1.2837;-2.5395,-3.583,.0421;-3.7105,-.5175,-1.9023;1.5509,.0168,2.2153;-6.7163,1.0378,-2.3258;-5.5053,2.1557,-2.9134;-5.3215,.4263,-3.2186;-4.6823,2.0072,.7543;-5.3989,3.0001,-.5104;-6.3409,1.7271,.2348;1.928,2.2966,1.731;1.2875,2.0783,.1092;2.6071,-2.3941,1.6864;3.9164,-2.4349,.4952;2.2343,-2.466,-.0237;5.859,.746,-.2964;5.6279,-.9035,.1996;6.0956,-.7389,-2.2619;4.1207,-.9977,-3.6053;3.0388,-.482,-2.2069; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710910/Gau-2521417.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710910/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Allethrin CONF186 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3335 1.4314 1.2082 1.2126 1.4994 1.5198 1.5089 1.5098 1.5164 1.4749 1.0844 1.4744 1.0847 1.0881 1.092 1.0922 1.0921 1.0892 1.0918 1.3378 1.0862 1.4998 1.499 1.5241 1.5053 1.0938 1.0936 1.0935 1.0902 1.0889 1.0933 1.0943 1.5121 1.0907 1.0925 1.3413 1.4822 1.4686 1.4896 1.0921 1.0886 1.0925 1.5022 1.094 1.0947 1.3272 1.086 1.0827 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.8238 118.295 119.8851 120.3626 115.7788 112.8219 122.7327 113.5681 119.7549 113.4896 115.508 121.4677 114.7045 119.5436 116.758 114.342 113.3124 109.543 111.0931 107.27 107.9987 107.3844 110.5793 113.1263 110.336 107.7238 107.5453 107.3091 126.5116 116.0811 117.4066 122.7578 110.9954 126.2468 120.6281 124.9954 114.3704 113.3782 106.6418 109.4422 105.1891 112.0198 109.9217 111.0541 111.1118 112.3387 106.2679 107.8829 107.9209 114.0362 110.5447 110.6084 107.544 107.4793 106.2689 104.4491 112.9643 112.1495 110.6094 109.4571 107.2103 112.0393 120.292 127.6685 109.6181 127.7486 122.587 125.5334 125.9011 108.5638 110.8385 112.2611 110.6949 108.5624 106.6165 107.647 114.3695 109.7065 110.3017 108.5671 108.3435 105.1277 126.7571 114.4425 118.7995 120.654 122.8835 116.4624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.0826 179.9961 -79.3062 165.4082 46.5498 -140.9599 6.0668 3.8682 150.8948 0.5927 145.0316 -140.8636 3.5753 -27.2575 92.4775 -149.0502 43.052 162.7871 -78.7407 -174.4476 -54.7125 63.7598 -81.6809 39.2461 159.4658 -150.7515 -29.8245 90.3952 64.9324 -174.1406 -53.921 135.7638 -8.9604 -6.3562 -151.0804 139.7416 -39.9518 -148.099 32.2075 -6.704 173.6025 125.4812 -54.4367 -164.6049 15.4772 -19.0757 161.0064 -178.8225 0.23 0.8674 179.9199 122.5087 -119.4314 1.5836 -56.6392 61.4207 -177.5643 11.1467 132.4534 -110.1235 -169.7484 -48.4416 68.9815 -119.7057 120.0316 -1.2632 -3.5599 -123.8226 114.8827 115.8234 -4.4393 -125.734 124.3672 -55.7746 3.6842 -176.4576 -117.0877 62.7705 -177.0534 2.5033 -55.2269 124.3299 62.6849 -117.7584 -2.1451 -179.6947 178.0095 0.46 -47.4444 -169.0357 70.6467 132.3896 10.7983 -109.5194 179.245 -0.3097 -3.0545 177.3908 80.2062 -157.548 -42.2026 -97.0541 25.1917 140.5371 -3.939 176.4227 -126.804 53.5576 119.5297 -60.1086 -179.6154 0.5144 0.0088 -179.8614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1785.5155764061 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.57D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.32D-07 NBFU= 639 Berny optimization. local minimum Step number 22 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00196 0.00256 0.00292 0.00642 0.00746 0.00760 0.00770 0.00970 0.01027 0.01151 0.01239 0.01381 0.01402 0.01666 0.01720 0.01841 0.02056 0.02128 0.02405 0.02693 0.02863 0.02959 0.02986 0.03074 0.03146 0.04425 0.04516 0.04625 0.04798 0.04997 0.05084 0.05544 0.05571 0.05687 0.05869 0.05918 0.06318 0.06436 0.06895 0.07043 0.07169 0.07330 0.07437 0.07572 0.07715 0.08341 0.09687 0.09751 0.10396 0.10601 0.12259 0.13558 0.14650 0.15205 0.15850 0.15939 0.15986 0.15989 0.15999 0.16000 0.16001 0.16001 0.16002 0.16006 0.16007 0.16024 0.16042 0.16061 0.16075 0.16156 0.16261 0.16439 0.16679 0.18576 0.18778 0.21684 0.21896 0.22910 0.22958 0.23243 0.24295 0.24714 0.24786 0.25024 0.25208 0.25242 0.25858 0.26544 0.28739 0.29437 0.30152 0.30898 0.31135 0.31616 0.31847 0.32092 0.32407 0.32995 0.33396 0.33958 0.34314 0.34328 0.34342 0.34399 0.34419 0.34435 0.34451 0.34487 0.34544 0.34555 0.34572 0.34580 0.34599 0.34641 0.34724 0.34752 0.34825 0.34979 0.34999 0.35093 0.35219 0.35273 0.35384 0.35428 0.35497 0.35619 0.35669 0.35890 0.38111 0.39486 0.41953 0.55982 0.58651 0.59823 0.62911 0.97120 1.02481 -2.07319788e-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 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-0.08589 3.06202 -2.21349 0.93442 2.07298 -1.06230 -3.13785 0.00717 -0.00285 -3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001329 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.812924e-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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3547 1.4548 1.2173 1.2241 1.5086 1.5361 1.5165 1.5174 1.5364 1.4794 1.0838 1.4733 1.0831 1.0898 1.095 1.0955 1.0952 1.0908 1.0947 1.3429 1.0871 1.5079 1.5064 1.53 1.511 1.0925 1.097 1.0971 1.0928 1.0903 1.0967 1.0968 1.5186 1.0911 1.0932 1.3494 1.4865 1.4723 1.497 1.0957 1.0905 1.0954 1.5114 1.096 1.0965 1.3315 1.0886 1.0853 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.9548 118.0979 120.0462 119.9419 115.6603 113.0403 123.6718 113.2151 119.335 112.2721 115.9769 122.0764 115.0512 119.1183 116.8358 114.1087 112.5275 109.37 110.6486 108.1583 108.2395 107.7515 110.055 112.9055 110.0641 107.9785 107.8402 107.8354 126.7799 115.739 117.4806 122.463 110.8605 126.6762 120.7711 125.0409 114.1879 113.1477 107.2235 107.9354 105.4138 112.3897 110.6104 110.7521 110.7195 112.2293 106.4418 108.234 108.2458 113.8451 110.2128 110.1823 107.9837 107.9073 106.4056 104.1491 113.651 111.0417 110.7292 109.2843 107.9226 111.7379 120.2143 128.0457 109.6388 128.2355 122.1121 125.1939 126.0822 108.7223 110.3567 112.2814 109.7849 109.2125 106.6172 108.4085 115.024 108.7571 110.1009 108.327 108.379 105.8467 126.6396 114.2042 119.1553 120.9319 122.2534 116.8144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 -0.4238 179.37 -77.5113 166.6932 47.5036 -142.1292 7.0108 3.0925 152.2326 -0.4417 145.1513 -141.501 4.092 -30.2178 90.0109 -151.4437 40.2298 160.4585 -80.9961 -177.7685 -57.5398 61.0056 -83.1488 37.579 158.1302 -152.5838 -31.856 88.6953 63.7038 -175.5684 -55.0171 133.6644 -10.0229 -6.9694 -150.6566 142.3389 -37.9247 -145.272 34.4643 -6.034 173.7023 132.7035 -47.5135 -157.809 21.9741 -13.1831 166.5999 179.9128 -0.1523 0.1805 -179.8846 121.1073 -121.0573 0.0211 -58.8342 59.0011 -179.9205 0.1862 121.6828 -121.1883 -179.8751 -58.3785 58.7504 -122.5385 116.8708 -5.0285 -5.6723 -126.263 111.8376 114.8914 -5.6993 -127.5987 126.1692 -54.3171 5.3466 -175.1397 -116.377 63.1367 -175.1179 4.4486 -52.5869 126.9797 66.1643 -114.2692 -2.5693 178.7679 177.9643 -0.6984 -51.7561 -173.8527 65.4783 127.6703 5.5737 -115.0953 178.2444 -1.3173 -2.9956 177.4427 82.2869 -156.0444 -40.4903 -96.2261 25.4425 140.9967 -4.9088 175.4514 -126.8102 53.5499 118.7856 -60.8542 -179.7874 0.4082 -0.1636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483054345 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5594,-.3154,.428;-.837,.6427,1.8818;4.0114,2.6417,-.0498;-2.7767,-1.5289,.6268;-3.1353,-.1465,.1702;-1.7025,-.6261,.043;-2.8044,-1.8232,2.1064;-3.1601,-2.7223,-.2149;-3.9317,.1108,-1.0443;-.6569,-.0259,.8917;-4.8932,1.0301,-1.1857;1.6873,.1971,1.1451;-5.6407,1.1613,-2.4793;-5.3363,1.9823,-.1161;1.9796,1.6624,.8452;2.8924,-.5553,.6478;3.8462,.2687,.1889;3.3797,1.6587,.2741;2.9254,-2.036,.705;5.1704,-.0994,-.3855;5.1241,-.529,-1.8242;4.0395,-.6751,-2.575;-3.2862,.5536,.9845;-1.367,-.9044,-.9502;-2.6233,-.9455,2.7235;-3.7849,-2.2168,2.3823;-2.0628,-2.5803,2.3706;-4.2005,-3.001,-.0345;-3.0443,-2.5469,-1.2837;-2.5395,-3.583,.0421;-3.7105,-.5175,-1.9023;1.5509,.0168,2.2153;-6.7163,1.0378,-2.3258;-5.5053,2.1557,-2.9134;-5.3215,.4263,-3.2186;-4.6823,2.0072,.7543;-5.3989,3.0001,-.5104;-6.3409,1.7271,.2348;1.928,2.2966,1.731;1.2875,2.0783,.1092;2.6071,-2.3941,1.6864;3.9164,-2.4349,.4952;2.2343,-2.466,-.0237;5.859,.746,-.2964;5.6279,-.9035,.1996;6.0956,-.7389,-2.2619;4.1207,-.9977,-3.6053;3.0388,-.482,-2.2069; 0.000000 2.231880 0.000000 4.570473 5.588709 0.000000 3.555517 3.170735 7.995631 0.000000 3.707588 2.972333 7.674507 1.499409 0.000000 2.315333 2.395814 6.582938 1.519831 1.516369 0.000000 4.050376 3.162571 8.428504 1.508893 2.582603 2.627737 0.000000 4.476713 4.595217 8.957106 1.509793 2.604541 2.566169 2.514647 0.000000 4.745435 4.292073 8.395603 2.610593 1.474913 2.587405 3.865006 3.051176 0.000000 1.333470 1.208175 5.458462 2.612117 2.584173 1.474378 3.052535 3.842060 3.806707 0.000000 5.843444 5.100262 9.120253 3.783327 2.512586 3.799189 4.831451 4.245800 1.337807 4.835016 0.000000 1.431428 2.667060 3.578479 4.814046 4.932168 3.658223 5.018062 5.819745 6.031049 2.368329 7.030631 0.000000 7.005293 6.508716 10.062599 5.008700 3.873855 5.006618 6.162820 5.134448 2.466443 6.132788 1.499752 8.231946 0.000000 6.350970 5.101927 9.371094 4.408202 3.075376 4.475919 5.082524 5.184493 2.517365 5.190882 1.499042 7.355823 2.520266 0.000000 2.470428 3.169805 2.426521 5.731942 5.467228 4.408910 6.052051 6.838580 6.396932 3.131059 7.194441 1.524053 8.328978 7.385687 0.000000 2.355616 4.106891 3.458282 5.752190 6.060490 4.635076 6.015749 6.486397 7.062253 3.596863 8.154262 1.505257 9.248752 8.644938 2.406381 0.000000 3.346823 4.993767 2.390714 6.876459 6.993872 5.622202 7.230711 7.628679 7.876560 4.567057 8.879527 2.362262 9.895236 9.345941 2.420182 1.341344 0.000000 3.446015 4.625755 1.212553 6.941677 6.761330 5.576929 7.329695 7.886766 7.588829 4.417370 8.424227 2.399857 9.444362 8.730728 1.512121 2.297562 1.468604 0.000000 2.938550 4.766139 4.861120 5.725147 6.370951 4.882946 5.902552 6.192768 7.395146 4.111975 8.608531 2.591033 9.681922 9.223701 3.820075 1.482196 2.534951 3.747380 0.000000 4.687178 6.463732 2.994959 8.137841 8.324426 6.906294 8.531035 8.735296 9.128260 5.966026 10.158339 3.816112 11.083839 10.714277 3.847041 2.542567 1.489625 2.594657 3.159064 0.000000 5.094594 7.116327 3.800068 8.332475 8.505460 7.078003 8.943506 8.719428 9.111794 6.406957 10.158033 4.599559 10.916349 10.892403 4.670776 3.330459 2.514371 3.497384 3.674518 1.502159 0.000000 4.610701 6.736426 4.168782 7.578971 7.700245 6.310809 8.370947 7.848246 8.154737 5.873257 9.199505 4.486956 9.853242 10.050518 4.626526 3.422952 2.926968 3.741509 3.721757 2.530626 1.327203 0.000000 3.981614 2.609867 7.660539 2.173600 1.084441 2.187752 2.672070 3.490849 2.174615 2.693984 2.742215 4.988789 4.232165 2.730496 5.383046 6.286349 7.182215 6.794107 6.735566 8.591646 8.932742 8.236805 0.000000 2.440762 3.270237 6.504762 2.205523 2.226405 1.084664 3.500509 2.657224 2.759905 2.160697 4.028912 3.864198 4.986915 4.978368 4.583825 4.562690 5.463546 5.531642 4.737585 6.610873 6.560408 5.649972 3.090664 0.000000 3.974393 2.534128 8.036069 2.181777 2.723925 2.852173 1.088085 3.475520 4.125984 2.840451 4.933289 4.730550 6.372735 4.898504 5.613948 5.906303 7.053571 6.986982 6.004346 8.433489 8.993214 8.517048 2.389678 3.882805 0.000000 5.129075 4.137311 9.502750 2.138114 3.098598 3.512711 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5959,.6011,-.1141;-.7559,.6783,-1.918;4.0263,-2.1701,-1.5289;-2.8606,1.6722,.2291;-3.1074,.2225,-.1077;-1.6958,.6731,.2981;-2.9215,2.6872,-.8959;-3.3252,2.2327,1.5605;-3.8513,-.7082,.7693;-.6202,.6546,-.7085;-4.6985,-1.675,.381;1.7569,.5629,-.99;-5.386,-2.5521,1.3969;-5.054,-1.9908,-1.0484;1.9995,-.8159,-1.6072;2.9717,.8396,-.1351;3.9083,-.1224,-.2712;3.4103,-1.1736,-1.1737;3.0296,2.0617,.7092;5.2539,-.204,.3797;5.2514,-.758,1.786;4.1822,-1.0828,2.5101;-3.1898,.0394,-1.1727;-1.3696,.4173,1.2988;-2.623,2.2654,-1.8554;-3.9459,3.0621,-.9917;-2.2717,3.5424,-.6803;-4.3828,2.5115,1.5021;-3.2084,1.5256,2.3828;-2.7543,3.1331,1.8088;-3.682,-.5883,1.8364;1.6335,1.3415,-1.7464;-6.4762,-2.4695,1.3073;-5.1397,-3.6077,1.2283;-5.1067,-2.2949,2.4216;-4.5522,-1.3549,-1.7782;-4.8045,-3.0334,-1.2795;-6.1355,-1.89,-1.2004;1.9146,-.8296,-2.695;1.3004,-1.5542,-1.2058;2.8045,2.9505,.1092;4.0015,2.1883,1.1873;2.2638,2.0091,1.4907;5.9062,-.8327,-.2372;5.7239,.7865,.3991;6.2427,-.8845,2.2176;4.2882,-1.472,3.5177;3.1708,-.9774,2.1296; 0.4537549 0.1191123 0.1132014 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.69D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.49D-07 NBFU= 639 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= 647 646 646 646 647 MxSgAt= 48 MxSgA2= 48. 1 -9.01349189e-01 2.14873545e+00 1.10890039e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003841651 -0.007520075 -0.009670851 -0.002755256 0.008323507 0.013624228 0.008585364 0.014913047 -0.004470828 -0.002496360 -0.005752231 0.003017666 -0.006710418 0.006077930 0.000147470 0.008104213 0.001504311 -0.004368091 -0.000394206 -0.000113933 0.004279488 -0.000405201 -0.003281134 -0.002883408 0.002052849 -0.001404714 -0.001164646 -0.010076239 -0.003847320 -0.006628480 -0.000975891 0.000717775 -0.000600087 0.007881267 0.002042610 0.005808095 -0.001364551 -0.000153110 -0.003312985 -0.000313493 0.002412431 0.003230197 -0.003387407 0.004615259 0.001399886 -0.001398713 -0.004740949 0.001925522 0.002974252 0.002266674 -0.000346163 -0.004819205 -0.010808602 0.003050964 0.001312201 -0.002971723 0.000515850 0.002908712 0.000233145 0.001785749 0.002975567 -0.000447925 -0.001385486 -0.003018248 -0.000683086 -0.003073451 0.001231038 -0.000568593 -0.000014447 0.000852231 0.000433404 0.001032112 0.001279489 0.002147639 -0.000243042 -0.002097859 -0.000897301 0.000023707 0.001786308 -0.001659197 0.000068460 -0.002105668 -0.000116431 0.000770291 0.000097525 0.000669126 -0.001255133 0.001438529 -0.001470766 0.000993095 0.000273352 -0.000636713 -0.000176217 -0.002196756 -0.000419838 -0.000698664 -0.002369180 -0.000196001 0.000839124 0.000409822 0.002401343 -0.000516694 0.000759395 -0.001413235 -0.001103972 0.000895742 -0.000503602 0.000902485 0.000020183 0.001652179 -0.001095438 -0.002070615 -0.000691897 0.000105587 0.000585553 0.000798979 0.000520599 -0.000607144 -0.000995529 -0.000516496 -0.001189926 -0.000060410 0.002029393 0.001539727 -0.000160021 -0.000582661 -0.001979156 0.000306161 -0.001381440 -0.000125730 0.001956093 -0.000042565 0.000141742 -0.001501969 0.000869621 0.001804949 -0.000351371 -0.000527182 0.000078281 -0.000454817 -0.001918801 -0.000972724 0.000350880 0.001037639 0.014913047 0.003412063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.649108824211 -965.649109373808 -0.000000549597 -965.649109375441 -0.000000001633 -965.649109380878 -0.000000005438 -965.649109381007 -0.000000000129 -965.649109381195 -0.000000000188 -965.649109381118 0.000000000078 -965.649109381 7 9.613162594855e+02 -5.795566427453e+03 2.094489060831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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) PT77794.400S 2025-01-27T13:58:47.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.145189 -0.323392 -0.411932 0.248595 0.625411 -0.135684 -0.575047 -0.580048 -0.210743 -0.510995 0.168282 -0.604478 -0.650629 -0.774713 -0.001158 0.159381 1.165954 -0.292124 -0.577535 -0.865869 0.056476 -0.480062 0.160921 0.182640 0.159281 0.158236 0.155498 0.158309 0.148532 0.158807 0.128543 0.221193 0.156359 0.158034 0.146520 0.150202 0.154562 0.168938 0.222066 0.230790 0.182835 0.174986 0.199919 0.185535 0.190522 0.159204 0.154356 0.158331 -0.00000 -19.17454 -19.11833 -19.11821 -10.31037 -10.26391 -10.24409 -10.20759 -10.19910 -10.18770 -10.18583 -10.18460 -10.17863 -10.17837 -10.17728 -10.17625 -10.17038 -10.16162 -10.15963 -10.15835 -10.15647 -10.15619 -10.15548 -1.11436 -1.04794 -1.02813 -0.88510 -0.87225 -0.80690 -0.80242 -0.76076 -0.74701 -0.73352 -0.70977 -0.69103 -0.68696 -0.68054 -0.67344 -0.63089 -0.57818 -0.56570 -0.56045 -0.55388 -0.53577 -0.51316 -0.49920 -0.49235 -0.48169 -0.47459 -0.46826 -0.46229 -0.45855 -0.45186 -0.43970 -0.43019 -0.42808 -0.42605 -0.42148 -0.41464 -0.40330 -0.40021 -0.39746 -0.39449 -0.39154 -0.38383 -0.38144 -0.37921 -0.37779 -0.36881 -0.36379 -0.36232 -0.35689 -0.35194 -0.34183 -0.32812 -0.31995 -0.31906 -0.29454 -0.28283 -0.26926 -0.26434 -0.26170 -0.22734 -0.06004 -0.01681 0.00076 0.00376 0.01061 0.01519 0.01730 0.02060 0.02534 0.02839 0.03121 0.03766 0.04167 0.04424 0.04486 0.05036 0.05194 0.05566 0.05685 0.05993 0.06157 0.06770 0.07147 0.07169 0.07688 0.07949 0.08080 0.08320 0.08606 0.09175 0.09431 0.09606 0.09844 0.10094 0.10555 0.10825 0.11460 0.11551 0.12026 0.12411 0.12826 0.12973 0.13242 0.13313 0.13637 0.13714 0.13953 0.14356 0.14582 0.14866 0.15005 0.15352 0.15565 0.16374 0.16457 0.16757 0.17114 0.17148 0.17835 0.17986 0.18294 0.18532 0.18974 0.19245 0.19516 0.19644 0.20066 0.20252 0.20368 0.20789 0.20913 0.21015 0.21444 0.21572 0.21875 0.22074 0.22605 0.22793 0.22985 0.23279 0.23417 0.23941 0.24026 0.24159 0.24333 0.24490 0.25071 0.25085 0.25569 0.25641 0.26021 0.26321 0.26557 0.26749 0.26887 0.27433 0.27504 0.27938 0.28070 0.28359 0.28567 0.29137 0.29510 0.29577 0.30259 0.30359 0.30427 0.30724 0.31104 0.31697 0.32106 0.32337 0.32969 0.33357 0.33560 0.33810 0.34733 0.34910 0.35335 0.36026 0.36544 0.36818 0.37099 0.37372 0.37872 0.38287 0.38689 0.39667 0.39927 0.40366 0.40650 0.41020 0.42052 0.42905 0.43363 0.44097 0.44664 0.45430 0.45966 0.46372 0.46699 0.47729 0.48207 0.48619 0.49190 0.49961 0.50273 0.51332 0.51915 0.52289 0.52949 0.53634 0.54564 0.54992 0.55208 0.56313 0.56547 0.57263 0.57558 0.57802 0.58077 0.58236 0.59324 0.60346 0.61121 0.61481 0.61820 0.62290 0.62644 0.62835 0.63183 0.63908 0.64154 0.64898 0.65089 0.65631 0.65913 0.66316 0.66721 0.66767 0.67474 0.67835 0.68239 0.68910 0.68999 0.69558 0.69768 0.69929 0.70481 0.71027 0.71708 0.71814 0.72480 0.72694 0.72814 0.73371 0.73834 0.74048 0.74407 0.75124 0.75312 0.75535 0.76134 0.76379 0.76901 0.77332 0.77682 0.78700 0.79895 0.80409 0.81105 0.81592 0.82507 0.83037 0.83480 0.83950 0.84382 0.84688 0.85820 0.87576 0.88577 0.89146 0.89926 0.91180 0.92729 0.93619 0.94525 0.94939 0.96369 0.96838 0.98108 0.98765 1.00418 1.00713 1.01466 1.03360 1.03669 1.05438 1.07427 1.08731 1.09305 1.09509 1.10408 1.10868 1.13264 1.13845 1.14672 1.15316 1.16277 1.16780 1.17219 1.17758 1.20110 1.20596 1.22964 1.23641 1.24997 1.26430 1.27452 1.28430 1.29954 1.31857 1.32835 1.33145 1.34609 1.35089 1.36461 1.38031 1.39221 1.40601 1.41130 1.41727 1.42518 1.43032 1.44034 1.45528 1.45853 1.46060 1.46596 1.46729 1.47259 1.47632 1.47778 1.48132 1.49990 1.50119 1.50636 1.51224 1.51960 1.52411 1.52793 1.53719 1.54366 1.55747 1.56194 1.57464 1.57883 1.58412 1.58701 1.59697 1.60367 1.61104 1.61930 1.62322 1.62638 1.64109 1.64359 1.64655 1.65100 1.65377 1.66303 1.67540 1.67883 1.68228 1.69304 1.69575 1.70113 1.70332 1.71700 1.71778 1.71998 1.72891 1.73680 1.74418 1.74672 1.75155 1.76029 1.76825 1.77631 1.78426 1.78794 1.80028 1.80999 1.82086 1.82788 1.83054 1.83390 1.84912 1.85612 1.86415 1.87358 1.87977 1.89075 1.89846 1.90410 1.91222 1.91773 1.93225 1.94183 1.94930 1.96599 1.97366 1.98458 1.99829 2.01126 2.01541 2.03124 2.03962 2.05047 2.05679 2.06480 2.07979 2.08563 2.09739 2.10518 2.11272 2.12164 2.12810 2.13994 2.14788 2.15804 2.17420 2.17990 2.18299 2.18932 2.19499 2.21300 2.22020 2.23553 2.25089 2.25379 2.28114 2.28711 2.29925 2.31094 2.32587 2.34179 2.35221 2.37086 2.38028 2.39522 2.39779 2.42457 2.43113 2.43853 2.45067 2.45800 2.46957 2.47515 2.48193 2.48952 2.50361 2.51038 2.51847 2.52121 2.53213 2.53804 2.54201 2.54944 2.55201 2.55615 2.56062 2.56792 2.57345 2.58181 2.59178 2.59713 2.60518 2.60965 2.61888 2.63117 2.63716 2.64733 2.66028 2.66389 2.66805 2.67657 2.68262 2.69326 2.70495 2.72618 2.72935 2.73585 2.74537 2.75666 2.75701 2.76408 2.77618 2.78496 2.78596 2.79676 2.82322 2.83315 2.83694 2.85314 2.85858 2.87182 2.88289 2.88498 2.88868 2.89892 2.90474 2.92746 2.92961 2.93192 2.95115 2.95564 2.96631 2.97822 2.98731 3.00512 3.01817 3.04702 3.06093 3.06952 3.08338 3.09525 3.10615 3.12313 3.13043 3.14140 3.16546 3.16841 3.16908 3.19451 3.21092 3.21778 3.22923 3.25820 3.26630 3.29486 3.30894 3.34084 3.35422 3.36231 3.37640 3.45555 3.49592 3.53022 3.55224 3.58576 3.62561 3.65626 3.66936 3.68512 3.70122 3.76653 3.76803 3.78728 3.79954 3.80780 3.81507 3.82866 3.83446 3.83981 3.84393 3.85197 3.85592 3.86801 3.88738 3.92787 3.99001 4.04911 4.08310 4.15155 4.19970 4.21162 4.26838 4.28100 4.30309 4.31387 4.40707 4.45028 4.53800 4.57324 4.59716 5.07778 5.09404 5.11881 5.22042 5.29762 5.40617 5.66260 5.73893 5.89789 23.65206 23.69821 23.77688 23.80749 23.83320 23.86955 23.88004 23.89040 23.91167 23.94007 23.95224 23.97455 23.98601 23.99497 23.99674 24.01790 24.20304 24.24807 24.27422 49.93275 50.02387 50.02945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.119286 -0.319458 -0.413494 0.333407 0.570399 -0.132352 -0.573068 -0.581480 -0.248996 -0.511570 0.180872 -0.598603 -0.644528 -0.768201 0.009232 0.135720 1.179518 -0.292655 -0.559146 -0.886041 0.044493 -0.487857 0.164103 0.183614 0.159881 0.159297 0.154496 0.159476 0.148903 0.160517 0.130542 0.224168 0.158164 0.156802 0.148286 0.150359 0.161119 0.161917 0.221443 0.233647 0.185677 0.175998 0.196609 0.185640 0.189870 0.160489 0.156058 0.157446 -0.00000 -9.68714714e-01 1.90097219e+00 1.49676206e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4622 4.8318 3.8044 6.6244 -128.5779 -138.3884 -139.5312 22.9002 5.5918 -4.0881 6.9212 -2.8892 -4.0320 22.9002 5.5918 -4.0881 -28.1901 41.1521 11.8007 -52.9553 70.5938 43.5287 -7.1538 2.6209 11.9987 -32.3950 -10206.2316 -2084.3795 -1411.3000 428.5685 282.9336 158.6939 -22.6015 -14.4080 -23.3080 -2234.1605 -2050.8113 -612.4887 -118.5973 61.9442 30.4025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.6491094 6.185E-9 2.83E-6 5.782152,-5.8598649,0.0777129,-16.2097495,6.1581539,-1.3677697 C01 [X(C19H26O3)] -0.9232705 -2.4315047 -0.1666027 -0.000004614 -0.000001515 -0.000010238 -0.000002947 0.000000435 0.000001435 -0.000002000 -0.000000739 -0.000002498 0.000001579 0.000001704 0.000003733 0.000002165 -0.000001019 0.000001737 -0.000001296 0.000000681 -0.000001492 0.000001899 -0.000004253 -0.000004501 0.000001353 -0.000001855 0.000001443 -0.000000891 0.000001036 0.000000295 0.000003679 -0.000001048 0.000006628 -0.000004035 0.000000612 0.000001534 0.000010726 0.000004997 0.000005388 0.000000751 -0.000000922 0.000003965 0.000000637 -0.000004690 0.000000771 -0.000005240 -0.000007193 -0.000006773 -0.000002075 -0.000006329 0.000002777 0.000004272 -0.000001087 -0.000003362 0.000005201 0.000009514 -0.000000484 0.000001159 0.000004529 -0.000000825 -0.000003325 0.000002271 -0.000003893 0.000001378 0.000002255 -0.000000111 -0.000001439 -0.000000446 -0.000001211 -0.000001298 0.000002126 -0.000000123 -0.000002801 -0.000000845 -0.000000115 0.000002448 0.000001666 0.000002333 -0.000000703 -0.000000853 0.000002192 0.000001914 -0.000001992 0.000001250 -0.000000994 -0.000000736 0.000000991 -0.000000391 -0.000001296 -0.000000449 0.000001412 -0.000002358 0.000000316 0.000000431 0.000000484 0.000000354 -0.000001687 -0.000000227 -0.000001144 -0.000003174 -0.000000568 0.000002541 -0.000001550 0.000001587 0.000001091 -0.000001206 -0.000000937 0.000000275 0.000001709 -0.000001480 0.000004145 -0.000000057 0.000001699 0.000002079 -0.000001780 0.000000287 0.000003241 0.000001932 0.000000682 0.000002159 -0.000001864 0.000003158 0.000002826 0.000000222 -0.000001568 -0.000000784 0.000002251 -0.000000895 -0.000002499 -0.000000222 -0.000000499 -0.000003216 0.000001668 0.000001445 -0.000001108 0.000000454 -0.000000690 -0.000001125 0.000000076 0.000002333 -0.000004089 -0.000001561 0.000000885 -0.000003440 -0.000002164 0.000001655 -0.000002019 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5329,-.457,.4373;-.834,.4682,1.9743;3.9037,2.6942,.0425;-2.9021,-1.6007,.7617;-3.176,-.2176,.2252;-1.7534,-.7916,.1407;-2.9566,-1.8082,2.2629;-3.3451,-2.8216,-.023;-3.927,.0444,-1.0222;-.6876,-.1899,.9608;-4.7936,1.0461,-1.2436;1.685,.0891,1.138;-5.4862,1.1868,-2.5757;-5.1675,2.1043,-.2388;1.899,1.5806,.8724;2.912,-.5975,.5848;3.8312,.2919,.1546;3.3077,1.6591,.3103;2.998,-2.0815,.5741;5.1813,.0187,-.4317;5.1826,-.3144,-1.906;4.115,-.4733,-2.6857;-3.2712,.5312,1.0028;-1.4223,-1.1368,-.831;-2.674,-.9142,2.8185;-3.9755,-2.0835,2.5548;-2.2907,-2.6241,2.5646;-4.3984,-3.0391,.1839;-3.2324,-2.6974,-1.1008;-2.757,-3.6948,.2773;-3.7459,-.6516,-1.8374;1.5675,-.1315,2.2016;-6.5757,1.1483,-2.4533;-5.2589,2.1589,-3.0306;-5.1932,.4031,-3.2788;-4.662,1.9986,.7215;-4.9374,3.1009,-.6346;-6.2486,2.0862,-.0546;1.8038,2.2021,1.7641;1.1915,1.9519,.1264;2.782,-2.483,1.5705;3.9762,-2.4367,.2483;2.2386,-2.4921,-.1004;5.8174,.8977,-.2764;5.6677,-.8022,.1086;6.1756,-.4338,-2.3357;4.2237,-.7163,-3.7378;3.1019,-.3655,-2.31; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization Allethrin CONF186 octanol EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5329,-.457,.4373;-.834,.4682,1.9743;3.9037,2.6942,.0425;-2.9021,-1.6007,.7617;-3.176,-.2176,.2252;-1.7534,-.7916,.1407;-2.9566,-1.8082,2.2629;-3.3451,-2.8216,-.023;-3.927,.0444,-1.0222;-.6876,-.1899,.9608;-4.7936,1.0461,-1.2436;1.685,.0891,1.138;-5.4862,1.1868,-2.5757;-5.1675,2.1043,-.2388;1.899,1.5806,.8724;2.912,-.5975,.5848;3.8312,.2919,.1546;3.3077,1.6591,.3103;2.998,-2.0815,.5741;5.1813,.0187,-.4317;5.1826,-.3144,-1.906;4.115,-.4733,-2.6857;-3.2712,.5312,1.0028;-1.4223,-1.1368,-.831;-2.674,-.9142,2.8185;-3.9755,-2.0835,2.5548;-2.2907,-2.6241,2.5646;-4.3984,-3.0391,.1839;-3.2324,-2.6974,-1.1008;-2.757,-3.6948,.2773;-3.7459,-.6516,-1.8374;1.5675,-.1315,2.2016;-6.5757,1.1483,-2.4533;-5.2589,2.1589,-3.0306;-5.1932,.4031,-3.2788;-4.662,1.9986,.7215;-4.9374,3.1009,-.6346;-6.2486,2.0862,-.0546;1.8038,2.2021,1.7641;1.1915,1.9519,.1264;2.782,-2.483,1.5705;3.9762,-2.4367,.2483;2.2386,-2.4921,-.1004;5.8174,.8977,-.2764;5.6677,-.8022,.1086;6.1756,-.4338,-2.3357;4.2237,-.7163,-3.7378;3.1019,-.3655,-2.31; Optimization Allethrin CONF186 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3547 1.4548 1.2173 1.2241 1.5086 1.5361 1.5165 1.5174 1.5364 1.4794 1.0838 1.4733 1.0831 1.0898 1.095 1.0955 1.0952 1.0908 1.0947 1.3429 1.0871 1.5079 1.5064 1.53 1.511 1.0925 1.097 1.0971 1.0928 1.0903 1.0967 1.0968 1.5186 1.0911 1.0932 1.3494 1.4865 1.4723 1.497 1.0957 1.0905 1.0954 1.5114 1.096 1.0965 1.3315 1.0886 1.0853 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.9548 118.0979 120.0462 119.9419 115.6603 113.0403 123.6718 113.2151 119.335 112.2721 115.9769 122.0764 115.0512 119.1183 116.8358 114.1087 112.5275 109.37 110.6486 108.1583 108.2395 107.7515 110.055 112.9055 110.0641 107.9785 107.8402 107.8354 126.7799 115.739 117.4806 122.463 110.8605 126.6762 120.7711 125.0409 114.1879 113.1477 107.2235 107.9354 105.4138 112.3897 110.6104 110.7521 110.7195 112.2293 106.4418 108.234 108.2458 113.8451 110.2128 110.1823 107.9837 107.9073 106.4056 104.1491 113.651 111.0417 110.7292 109.2843 107.9226 111.7379 120.2143 128.0457 109.6388 128.2355 122.1121 125.1939 126.0822 108.7223 110.3567 112.2814 109.7849 109.2125 106.6172 108.4085 115.024 108.7571 110.1009 108.327 108.379 105.8467 126.6396 114.2042 119.1553 120.9319 122.2534 116.8144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.4238 179.37 -77.5113 166.6932 47.5036 -142.1292 7.0108 3.0925 152.2326 -0.4417 145.1513 -141.501 4.092 -30.2178 90.0109 -151.4437 40.2298 160.4585 -80.9961 -177.7685 -57.5398 61.0056 -83.1488 37.579 158.1302 -152.5838 -31.856 88.6953 63.7038 -175.5684 -55.0171 133.6644 -10.0229 -6.9694 -150.6566 142.3389 -37.9247 -145.272 34.4643 -6.034 173.7023 132.7035 -47.5135 -157.809 21.9741 -13.1831 166.5999 179.9128 -0.1523 0.1805 -179.8846 121.1073 -121.0573 0.0211 -58.8342 59.0011 -179.9205 0.1862 121.6828 -121.1883 -179.8751 -58.3785 58.7504 -122.5385 116.8708 -5.0285 -5.6723 -126.263 111.8376 114.8914 -5.6993 -127.5987 126.1692 -54.3171 5.3466 -175.1397 -116.377 63.1367 -175.1179 4.4486 -52.5869 126.9797 66.1643 -114.2692 -2.5693 178.7679 177.9643 -0.6984 -51.7561 -173.8527 65.4783 127.6703 5.5737 -115.0953 178.2444 -1.3173 -2.9956 177.4427 82.2869 -156.0444 -40.4903 -96.2261 25.4425 140.9967 -4.9088 175.4514 -126.8102 53.5499 118.7856 -60.8542 -179.7874 0.4082 -0.1636 -179.968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00091 0.00099 0.00168 0.00177 0.00200 0.00232 0.00251 0.00270 0.00303 0.00624 0.00778 0.01185 0.01376 0.01488 0.01812 0.01900 0.01933 0.01950 0.02116 0.02139 0.02393 0.02545 0.02855 0.02994 0.03181 0.03560 0.03732 0.03896 0.04006 0.04419 0.04467 0.04531 0.04569 0.04591 0.04686 0.04852 0.05238 0.05298 0.05462 0.05583 0.05599 0.05773 0.05862 0.05912 0.06291 0.06455 0.06686 0.06830 0.08521 0.08891 0.09757 0.10319 0.11168 0.11904 0.11937 0.12068 0.12143 0.12237 0.12241 0.12448 0.13083 0.13215 0.13569 0.13662 0.13962 0.14005 0.14151 0.14299 0.14420 0.14690 0.14700 0.14834 0.15506 0.15804 0.17064 0.17126 0.17921 0.18148 0.18837 0.19120 0.19796 0.20664 0.20896 0.21224 0.21457 0.21791 0.23027 0.23181 0.23550 0.25475 0.26032 0.26827 0.27986 0.28752 0.29932 0.30869 0.31486 0.31658 0.31758 0.31857 0.32193 0.32239 0.32262 0.32360 0.32586 0.32685 0.32721 0.32841 0.32885 0.33190 0.33332 0.33524 0.33531 0.33684 0.33880 0.33993 0.34135 0.34209 0.34272 0.34432 0.34552 0.34711 0.34807 0.34829 0.35100 0.35118 0.35502 0.35569 0.35805 0.37792 0.38540 0.44448 0.54060 0.61128 0.61990 0.76322 0.80177 Angle between quadratic step and forces= 79.50 degrees. 1 2 0.00064999 0.00000018 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.55998 2.74925 2.30027 2.31327 2.85092 2.90287 2.86570 2.86750 2.90331 2.79560 2.04805 2.78406 2.04676 2.05935 2.06933 2.07012 2.06970 2.06131 2.06877 2.53772 2.05433 2.84958 2.84673 2.89120 2.85546 2.06462 2.07308 2.07314 2.06512 2.06035 2.07254 2.07265 2.86981 2.06194 2.06580 2.55009 2.80915 2.78224 2.82895 2.07063 2.06071 2.07009 2.85621 2.07121 2.07213 2.51625 2.05717 2.05088 2.05188 2.04125 2.06120 2.09520 2.09338 2.01865 1.97293 2.15848 1.97598 2.08279 1.95952 2.02418 2.13063 2.00802 2.07901 2.03917 1.99157 1.96398 1.90887 1.93118 1.88772 1.88914 1.88062 1.92082 1.97057 1.92098 1.88458 1.88217 1.88208 2.21273 2.02003 2.05042 2.13738 1.93488 2.21092 2.10785 2.18238 1.99296 1.97480 1.87140 1.88383 1.83982 1.96157 1.93052 1.93299 1.93242 1.95877 1.85776 1.88904 1.88925 1.98697 1.92358 1.92304 1.88467 1.88334 1.85713 1.81775 1.98358 1.93804 1.93259 1.90737 1.88360 1.95019 2.09814 2.23482 1.91356 2.23813 2.13126 2.18505 2.20055 1.89756 1.92609 1.95968 1.91611 1.90612 1.86082 1.89208 2.00755 1.89817 1.92162 1.89066 1.89157 1.84737 2.21028 1.99324 2.07965 2.11066 2.13372 2.03880 -0.00740 3.13060 -1.35283 2.90934 0.82909 -2.48062 0.12236 0.05397 2.65696 -0.00771 2.53337 -2.46966 0.07142 -0.52740 1.57099 -2.64319 0.70214 2.80053 -1.41365 -3.10265 -1.00426 1.06475 -1.45122 0.65588 2.75989 -2.66309 -0.55599 1.54802 1.11184 -3.06425 -0.96023 2.33288 -0.17493 -0.12164 -2.62945 2.48428 -0.66191 -2.53547 0.60152 -0.10531 3.03168 2.31611 -0.82927 -2.75429 0.38352 -0.23009 2.90772 3.14007 -0.00266 0.00315 -3.13958 2.11372 -2.11285 0.00037 -1.02685 1.02976 -3.14020 0.00325 2.12376 -2.11513 -3.13941 -1.01890 1.02539 -2.13870 2.03978 -0.08776 -0.09900 -2.20371 1.95193 2.00523 -0.09947 -2.22702 2.20207 -0.94801 0.09332 -3.05676 -2.03116 1.10194 -3.05638 0.07764 -0.91781 2.21621 1.15478 -1.99437 -0.04484 3.12009 3.10606 -0.01219 -0.90331 -3.03430 1.14281 2.22827 0.09728 -2.00879 3.11095 -0.02299 -0.05228 3.09696 1.43618 -2.72349 -0.70669 -1.67946 0.44406 2.46086 -0.08567 3.06220 -2.21326 0.93462 2.07320 -1.06211 -3.13788 0.00712 -0.00285 -3.14103 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.46097 -0.08591 3.06200 -2.21352 0.93439 2.07294 -1.06234 -3.13785 0.00718 -0.00285 -3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.003068 0.000650 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.866458e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1774.1585583557 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478980587 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.255455 0.000000 4.631224 5.579754 0.000000 3.634890 3.166622 8.079747 0.000000 3.722640 3.002429 7.657263 1.508641 0.000000 2.329603 2.407171 6.645564 1.536133 1.536363 0.000000 4.163565 3.125724 8.500906 1.516465 2.594356 2.642872 0.000000 4.565316 4.595351 9.108982 1.517418 2.621258 2.584769 2.530501 0.000000 4.719326 4.327246 8.335132 2.634263 1.479367 2.603064 3.894343 3.090482 0.000000 1.354684 1.217251 5.499241 2.633222 2.594952 1.473260 3.076126 3.867292 3.805334 0.000000 5.784153 5.134924 8.945033 3.821639 2.524065 3.812700 4.880304 4.306628 1.342906 4.821425 0.000000 1.454840 2.681129 3.592969 4.902865 4.955405 3.686816 5.138982 5.926371 6.013519 2.395507 6.968489 0.000000 6.928855 6.546868 9.863918 5.058247 3.892796 5.022613 6.227412 5.212213 2.479776 6.117829 1.507933 8.149936 0.000000 6.285864 5.133600 9.094723 4.456517 3.093978 4.492982 5.143376 5.256638 2.528984 5.174127 1.506426 7.274120 2.530744 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0.4537549 0.1191123 0.1132014 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= 640 RedAO= T EigKep= 1.69D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.49D-07 NBFU= 639 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= 647 646 646 646 647 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649109381118 -965.649109381227 -0.000000000109 -965.649109381 2 9.613162586984e+02 -5.795566417087e+03 2.094489051252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14900 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.23D+02 6.38D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.34D+01 1.74D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.07D-01 8.78D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.05D-03 2.57D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.88D-06 9.58D-05. 111 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.91D-09 4.08D-06. 34 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.99D-12 1.81D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 6.99D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 868 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.440 4.989 323.723 -5.315 17.069 286.697 361.405 -0.601 348.526 -8.314 21.212 309.224 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49323.200S 2025-01-27T15:43:24.000 -19.17454 -19.11833 -19.11821 -10.31037 -10.26391 -10.24409 -10.20759 -10.19910 -10.18770 -10.18583 -10.18460 -10.17863 -10.17837 -10.17728 -10.17625 -10.17038 -10.16162 -10.15963 -10.15835 -10.15647 -10.15619 -10.15548 -1.11436 -1.04794 -1.02813 -0.88510 -0.87225 -0.80690 -0.80242 -0.76076 -0.74701 -0.73352 -0.70977 -0.69103 -0.68696 -0.68054 -0.67344 -0.63089 -0.57818 -0.56570 -0.56045 -0.55388 -0.53577 -0.51316 -0.49920 -0.49235 -0.48169 -0.47459 -0.46826 -0.46229 -0.45855 -0.45186 -0.43970 -0.43019 -0.42808 -0.42605 -0.42148 -0.41464 -0.40330 -0.40021 -0.39746 -0.39449 -0.39154 -0.38383 -0.38144 -0.37921 -0.37779 -0.36881 -0.36379 -0.36232 -0.35689 -0.35194 -0.34183 -0.32812 -0.31995 -0.31906 -0.29454 -0.28283 -0.26926 -0.26434 -0.26170 -0.22734 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3.79954 3.80780 3.81507 3.82866 3.83446 3.83981 3.84393 3.85197 3.85592 3.86801 3.88738 3.92787 3.99001 4.04911 4.08310 4.15155 4.19970 4.21162 4.26838 4.28100 4.30309 4.31387 4.40707 4.45028 4.53800 4.57324 4.59716 5.07778 5.09404 5.11881 5.22042 5.29762 5.40617 5.66260 5.73893 5.89789 23.65206 23.69821 23.77688 23.80749 23.83320 23.86955 23.88004 23.89040 23.91167 23.94007 23.95224 23.97455 23.98601 23.99497 23.99674 24.01790 24.20304 24.24807 24.27422 49.93275 50.02387 50.02945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.119285 -0.319458 -0.413494 0.333407 0.570399 -0.132352 -0.573068 -0.581480 -0.248996 -0.511570 0.180872 -0.598602 -0.644528 -0.768201 0.009232 0.135720 1.179518 -0.292655 -0.559146 -0.886041 0.044493 -0.487857 0.164103 0.183614 0.159881 0.159297 0.154496 0.159476 0.148903 0.160517 0.130542 0.224168 0.158164 0.156802 0.148286 0.150359 0.161119 0.161917 0.221443 0.233647 0.185677 0.175998 0.196609 0.185640 0.189870 0.160488 0.156058 0.157446 -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 O O O C C C C C C C C C C C C C C C C C C C 0.119285 -0.319458 -0.413494 0.333407 0.734502 0.051262 -0.099394 -0.112584 -0.118454 -0.511570 0.180872 -0.374434 -0.181276 -0.294806 0.464321 0.135720 1.179518 -0.292655 -0.000862 -0.510530 0.204982 -0.174353 0.00000 -9.68714553e-01 1.90097202e+00 1.49676232e+00 3.56439784e+02 4.98885420e+00 3.23723278e+02 -5.31548013e+00 1.70685785e+01 2.86696542e+02 -5.4100 -2.4235 -0.0003 0.0005 0.0007 8.1881 13.2667 19.8353 29.6745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9765 19.1776 29.4915 38.6292 40.7558 57.3513 81.9038 86.5094 107.1321 117.2130 123.1053 127.1957 131.2633 137.6567 153.7551 172.1807 188.6218 209.5865 223.2719 257.0901 269.4733 297.7509 298.3266 308.9037 334.8325 349.5810 354.3964 381.9004 399.0076 440.1376 443.9276 468.4119 503.9941 518.5284 531.2438 544.8428 556.4510 582.5191 593.2926 635.1477 655.8800 707.9332 738.2238 766.7271 791.5506 834.1095 839.5691 872.1322 880.5015 897.6355 911.1743 923.6208 946.0851 963.2015 967.9705 975.5431 979.5935 988.2793 1008.3306 1012.3992 1030.8801 1036.3331 1040.6601 1047.5852 1063.1765 1063.6490 1077.9310 1088.6888 1098.1609 1100.1684 1113.6617 1131.9034 1163.0167 1173.5696 1188.3977 1210.6482 1213.5448 1237.8334 1260.4496 1276.5256 1315.7989 1317.4423 1320.6819 1337.4080 1350.1941 1368.0351 1377.1169 1398.7906 1408.4132 1410.9805 1413.5126 1415.8402 1422.6106 1430.7502 1439.2750 1453.0513 1455.5686 1460.4374 1463.7594 1473.6899 1475.3984 1476.9449 1479.1634 1482.5305 1485.3948 1496.6838 1503.5719 1675.8719 1691.7443 1708.2940 1716.3198 1718.3481 3000.2262 3008.6801 3016.7847 3018.9431 3021.5136 3022.3937 3042.3296 3046.9575 3047.6901 3065.6881 3068.8196 3069.5616 3071.8836 3074.1099 3090.6576 3109.7426 3114.2204 3115.6793 3120.7235 3122.5816 3125.6618 3132.8180 3136.5222 3163.4226 3171.8231 3207.0797 4.5758 3.9751 3.7949 4.1544 3.3323 4.5830 3.2859 3.6522 1.4956 2.3002 1.1338 1.8953 3.1204 2.4465 2.6195 2.1054 1.2910 1.7405 1.8545 1.5158 3.2297 3.0214 2.9310 2.4424 3.3172 4.9995 2.9928 3.4434 2.5583 2.9637 2.7734 2.4597 3.2758 3.1269 2.3083 2.9366 1.5802 3.2914 3.1288 4.2562 3.9726 4.5785 3.6932 4.0176 4.2132 3.5350 3.5618 2.4800 1.7344 2.7138 2.4861 3.3544 1.3655 1.8268 1.4022 1.7956 1.5992 1.6152 1.6725 1.3702 1.2236 1.9047 2.1515 2.2754 2.2883 1.6547 1.7176 1.8709 1.6268 1.4872 2.0264 1.8787 2.2177 2.6586 1.3655 1.9681 2.1960 1.2855 2.5224 1.6328 1.9539 1.4156 1.8042 1.8493 1.3806 1.3614 1.7550 1.3502 1.3380 1.5372 1.3736 1.2661 1.2332 1.1080 1.1976 1.6751 1.0789 1.0493 1.1418 1.0864 1.0496 1.0445 1.0662 1.0688 1.0866 1.0926 1.1873 8.1768 4.7286 9.5858 7.2881 10.2065 1.0383 1.0415 1.0395 1.0611 1.0390 1.0390 1.0998 1.0993 1.0996 1.0624 1.1018 1.0968 1.0867 1.1016 1.1001 1.0990 1.1029 1.0961 1.0626 1.1002 1.0970 1.0879 1.0877 1.0881 1.0875 1.1156 0.0005 0.0009 0.0019 0.0037 0.0033 0.0089 0.0130 0.0161 0.0101 0.0186 0.0101 0.0181 0.0317 0.0273 0.0365 0.0368 0.0271 0.0450 0.0545 0.0590 0.1382 0.1578 0.1537 0.1373 0.2191 0.3600 0.2215 0.2959 0.2400 0.3383 0.3220 0.3180 0.4902 0.4953 0.3838 0.5136 0.2883 0.6580 0.6489 1.0116 1.0069 1.3519 1.1858 1.3916 1.5553 1.4491 1.4792 1.1114 0.7923 1.2883 1.2161 1.6860 0.7201 0.9985 0.7741 1.0068 0.9041 0.9295 1.0019 0.8275 0.7661 1.2053 1.3728 1.4712 1.5240 1.1030 1.1759 1.3065 1.1559 1.0605 1.4807 1.4182 1.7674 2.1573 1.1362 1.6995 1.9054 1.1605 2.3611 1.5676 1.9931 1.4476 1.8541 1.9489 1.4829 1.5012 1.9610 1.5565 1.5637 1.8031 1.6170 1.4954 1.4705 1.3364 1.4617 2.0838 1.3468 1.3186 1.4414 1.3901 1.3461 1.3425 1.3744 1.3841 1.4125 1.4420 1.5815 13.5305 7.9735 16.4818 12.6492 17.7562 5.5066 5.5546 5.5739 5.6979 5.5888 5.5920 5.9976 6.0132 6.0177 5.8827 6.1134 6.0890 6.0417 6.1335 6.1916 6.2615 6.3018 6.2693 6.0974 6.3202 6.3147 6.2911 6.3047 6.4158 6.4461 6.7604 0.6301 1.4032 0.1883 2.6374 0.1993 3.6762 1.4299 4.3419 0.2937 5.0455 1.1058 0.6209 0.3712 0.4960 2.2279 1.0044 3.3020 0.5987 3.0385 3.4725 0.7264 4.8323 8.7196 1.6960 9.4790 17.2673 1.8681 8.0689 0.4371 8.6672 1.0261 4.9009 14.8140 3.3062 5.3169 7.8193 26.6790 1.4275 2.6826 20.8979 1.8891 8.9774 15.0731 32.0790 9.9184 12.8741 31.9862 7.3107 84.6740 22.3255 0.6875 31.3479 90.8171 14.8692 1.3835 7.8155 31.1398 9.9932 103.8380 22.5942 34.4160 7.1007 60.9783 10.6499 6.6771 3.8577 2.7607 72.0655 6.0920 29.2619 31.1261 355.8804 307.7657 360.1333 11.7231 58.6510 87.6938 40.9425 48.1854 5.7861 70.0103 12.6976 46.5054 5.8253 39.1721 39.7083 31.4749 97.6832 11.0778 72.6949 23.9223 16.4083 3.3614 19.5956 8.3147 76.8467 28.6969 0.3566 5.4951 52.4746 15.2429 23.9406 5.9369 5.4707 6.1939 30.4447 4.8407 621.4307 74.7413 348.1045 122.1434 406.4785 48.4154 81.1211 29.3123 28.9240 78.4791 12.4643 21.9466 45.5587 9.1779 5.3443 24.2273 3.9320 18.8586 70.5527 41.3112 29.3268 4.4701 35.1533 20.7668 16.6872 15.0728 16.7726 22.1913 5.1177 9.9980 18.1950 0.01 0.09 -0.02 0.01 0.12 -0.01 -0.12 -0.06 0.01 -0.03 0.04 -0.02 0.03 0.02 0.00 0.01 0.10 -0.01 -0.08 0.02 -0.04 -0.05 0.04 -0.03 0.08 -0.00 0.02 0.01 0.11 -0.01 0.15 -0.06 0.03 0.01 0.06 -0.02 0.20 -0.09 0.05 0.18 -0.12 0.04 -0.04 0.06 -0.04 0.02 0.00 -0.01 -0.03 -0.05 0.00 -0.07 -0.02 -0.00 0.07 0.00 -0.01 -0.05 -0.12 0.03 -0.12 -0.11 0.04 -0.16 -0.04 0.01 0.04 0.00 0.00 0.03 0.12 -0.01 -0.07 0.02 -0.03 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0.08 -0.06 0.04 -0.05 -0.04 -0.04 -0.02 -0.06 0.04 0.01 -0.20 0.04 0.06 -0.17 0.05 0.09 -0.14 -0.04 -0.12 0.07 0.02 -0.05 -0.08 -0.08 0.09 0.08 -0.13 0.33 0.11 -0.09 0.25 0.05 -0.04 -0.01 0.05 -0.03 0.04 0.04 -0.04 -0.06 0.04 -0.04 0.06 0.02 -0.04 0.07 0.00 -0.04 0.05 0.03 -0.01 0.07 0.03 -0.06 0.05 0.02 -0.06 0.06 -0.03 -0.04 0.03 0.04 0.03 -0.01 -0.07 -0.04 -0.07 0.05 0.00 -0.02 -0.10 0.18 -0.09 -0.09 -0.07 -0.10 0.10 -0.02 -0.04 0.01 -0.01 -0.03 -0.01 -0.04 -0.06 0.04 -0.01 -0.02 -0.02 0.03 0.02 -0.09 0.14 0.05 -0.08 0.20 0.03 0.00 -0.02 0.08 -0.00 -0.06 0.04 0.04 0.01 0.08 0.03 -0.01 0.08 0.01 -0.01 0.07 0.05 -0.05 0.06 0.00 -0.07 0.05 0.01 -0.05 0.05 0.03 -0.16 0.10 -0.02 -0.03 -0.10 0.01 0.01 -0.10 -0.19 0.08 -0.01 -0.04 -0.10 0.03 -0.08 0.17 -0.06 -0.07 0.32 -0.07 -0.04 0.18 -0.23 -0.18 -0.14 -0.16 0.11 -0.04 -0.08 0.19 -0.02 -0.04 -0.04 0.01 -0.01 -0.05 0.01 -0.01 0.00 0.01 0.02 -0.12 0.00 0.03 -0.15 0.17 0.09 -0.14 0.28 0.06 0.00 0.17 -0.01 0.06 -0.00 -0.04 0.02 0.02 0.01 0.01 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Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Allethrin CONF186 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 640 A 640 1000 662 82 82 1774.1585583557 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478980587 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255455 0.000000 4.631224 5.579754 0.000000 3.634890 3.166622 8.079747 0.000000 3.722640 3.002429 7.657263 1.508641 0.000000 2.329603 2.407171 6.645564 1.536133 1.536363 0.000000 4.163565 3.125724 8.500906 1.516465 2.594356 2.642872 0.000000 4.565316 4.595351 9.108982 1.517418 2.621258 2.584769 2.530501 0.000000 4.719326 4.327246 8.335132 2.634263 1.479367 2.603064 3.894343 3.090482 0.000000 1.354684 1.217251 5.499241 2.633222 2.594952 1.473260 3.076126 3.867292 3.805334 0.000000 5.784153 5.134924 8.945033 3.821639 2.524065 3.812700 4.880304 4.306628 1.342906 4.821425 0.000000 1.454840 2.681129 3.592969 4.902865 4.955405 3.686816 5.138982 5.926371 6.013519 2.395507 6.968489 0.000000 6.928855 6.546868 9.863918 5.058247 3.892796 5.022613 6.227412 5.212213 2.479776 6.117829 1.507933 8.149936 0.000000 6.285864 5.133600 9.094723 4.456517 3.093978 4.492982 5.143376 5.256638 2.528984 5.174127 1.506426 7.274120 2.530744 0.000000 2.491444 3.149842 2.438774 5.760507 5.422902 4.416204 6.082290 6.905190 6.315967 3.135782 7.039493 1.529957 8.159980 7.172510 0.000000 2.387816 4.135157 3.480378 5.902650 6.110418 4.690503 6.222726 6.668389 7.054524 3.642122 8.088335 1.511046 9.148857 8.559023 2.419286 0.000000 3.394057 5.010710 2.406046 7.020525 7.026045 5.688771 7.411447 7.824638 7.850855 4.615424 8.769937 2.369526 9.750346 9.187873 2.430905 1.349447 0.000000 3.491870 4.619621 1.224129 7.027856 6.750295 5.625742 7.421268 8.027875 7.531440 4.450180 8.271696 2.404778 9.267329 8.504591 1.518639 2.307413 1.472301 0.000000 2.955380 4.811011 4.889860 5.922547 6.458581 4.942343 6.195432 6.413930 7.417713 4.160703 8.590371 2.598810 9.622000 9.211773 3.835053 1.486537 2.550169 3.762682 0.000000 4.752780 6.494250 3.002559 8.329920 8.386365 7.005295 8.764905 8.996326 9.127435 6.035470 10.060496 3.833188 10.943300 10.558634 3.861766 2.561753 1.497016 2.598457 3.192118 0.000000 5.208700 7.202007 3.805709 8.610041 8.626488 7.247370 9.265916 9.085881 9.159359 6.534012 10.090291 4.654252 10.794625 10.758896 4.700169 3.382226 2.537655 3.510244 3.747824 1.511439 0.000000 4.752249 6.862538 4.185757 7.898978 7.854652 6.521277 8.733660 8.261748 8.228474 6.036703 9.151536 4.565269 9.744195 9.939591 4.667787 3.486850 2.955189 3.764941 3.802607 2.541561 1.331540 0.000000 3.970910 2.624476 7.555199 2.177060 1.083779 2.190237 2.675741 3.506995 2.183491 2.682699 2.762090 4.977736 4.259266 2.758984 5.277322 6.299345 7.156966 6.710724 6.805386 8.588731 8.980177 8.316857 0.000000 2.427666 3.285152 6.618623 2.223013 2.244085 1.083097 3.518151 2.681143 2.775866 2.155730 4.037480 3.877529 4.995795 4.988239 4.617040 4.591468 5.532829 5.611798 4.733423 6.715813 6.742126 5.877147 3.092597 0.000000 4.020400 2.451351 7.999598 2.180263 2.731791 2.834248 1.089761 3.487448 4.152080 2.814494 4.983591 4.778221 6.435795 4.967496 5.560958 6.024410 7.132257 6.978056 6.210562 8.552190 9.187296 8.750993 2.396378 3.864626 0.000000 5.239739 4.088578 9.550896 2.144836 3.089981 3.526212 1.095045 2.754453 4.162344 4.115391 4.989122 6.226403 6.268836 5.173256 7.125009 7.316186 8.505750 8.490493 7.249264 9.858233 10.339154 9.772903 3.121075 4.344951 1.769320 0.000000 4.146666 3.468773 8.544977 2.161325 3.471000 3.085726 1.095463 2.801116 4.760596 3.326785 5.851231 5.020258 7.152316 6.204221 6.172283 5.924139 7.196487 7.400639 5.676870 8.473110 9.009521 8.557088 3.654638 3.807413 1.770568 1.769361 0.000000 5.572198 5.311453 10.090400 2.154513 3.075259 3.471191 2.813635 1.095236 3.344453 4.742540 4.345476 6.906788 5.163017 5.217798 7.840492 7.717789 8.878242 9.026213 7.468272 10.074714 10.177770 9.343159 3.832561 3.675054 3.798651 2.590984 3.206578 0.000000 4.643534 5.022890 9.016658 2.186516 2.812625 2.713067 3.490223 1.090801 2.829555 4.124766 4.058533 6.079257 4.726681 5.248281 6.966044 6.708513 7.772147 7.983872 6.480846 8.866495 8.782851 7.838444 3.853677 2.405103 4.341930 3.780536 3.785135 1.768301 0.000000 4.618715 4.889593 9.232534 2.154262 3.502736 3.074760 2.746285 1.094748 4.127855 4.127233 5.379286 5.898327 6.278291 6.301299 7.061332 6.467271 7.701528 8.089832 5.984175 8.792587 8.901183 8.147427 4.318561 3.090779 3.767778 3.044337 2.568212 1.769937 1.766301 0.000000 4.849736 4.925639 8.558312 2.892760 2.183377 2.811146 4.332791 2.856804 1.087103 4.170843 2.081467 6.236652 2.636906 3.488792 6.647590 7.085014 7.891195 7.726865 7.303362 9.062009 8.935104 7.908490 3.113048 2.578229 4.784850 4.625345 5.038378 3.195545 2.234154 3.835408 0.000000 2.071030 2.485634 4.254904 4.920236 5.139445 3.963720 4.825154 6.026523 6.372806 2.574573 7.329346 1.092549 8.620545 7.504257 2.192677 2.153877 3.081231 3.132288 2.915128 4.473989 5.474915 5.521936 5.028858 4.375648 4.356998 5.887222 4.607691 6.936660 6.366196 5.924664 6.694441 0.000000 7.839922 7.282393 10.882838 5.602592 4.538488 5.809216 6.639407 5.665960 3.206592 6.936573 2.156295 9.069601 1.097027 2.793057 9.114145 10.114057 10.762826 10.275151 10.547568 11.982874 11.861508 10.815404 4.821304 5.866092 6.875248 6.502815 7.600722 5.406498 5.272232 6.744902 3.409804 9.466611 0.000000 7.239719 6.891081 9.679026 5.836992 4.537150 5.572359 7.004222 6.124773 3.205981 6.507232 2.155911 8.359309 1.097058 2.793829 8.173325 9.350514 9.811293 9.208535 9.957401 10.969598 10.789157 9.742501 4.782075 5.515348 7.094853 7.130264 7.936760 6.171902 5.604814 7.173991 3.407586 8.900576 1.757352 0.000000 6.880161 6.826522 9.951525 5.058658 4.090447 4.995249 6.372014 4.941063 2.612279 6.214940 2.171391 8.180175 1.092812 3.483719 8.301659 9.034502 9.656101 9.312517 9.386814 10.764905 10.490733 9.368085 4.694912 4.752092 6.727405 6.457254 7.192550 4.946801 4.266313 5.947514 2.298850 8.719305 1.774243 1.774401 0.000000 5.753084 4.308759 8.620716 4.006753 2.714057 4.072203 4.447026 5.051979 2.720162 4.543394 2.187698 6.641065 3.494206 1.090292 6.576093 8.007782 8.681567 7.987497 8.680109 10.106469 10.448415 9.734170 2.041218 4.768332 4.102954 4.527216 5.512631 5.073181 5.236116 6.020034 3.796107 6.747916 3.803197 3.802591 4.339286 0.000000 6.613041 5.529553 8.876351 5.310171 3.854146 5.088360 6.034796 6.163250 3.242420 5.606737 2.147984 7.487934 2.780809 1.096742 7.163776 8.762375 9.241379 8.423373 9.554530 10.579692 10.756165 9.946234 3.472862 5.509391 5.759210 6.162442 7.072166 6.217791 6.061777 7.194952 4.116781 7.797819 3.131172 2.594499 3.786162 1.769168 0.000000 7.259345 6.004313 10.170945 5.045647 3.850508 5.341036 5.601245 5.702369 3.239543 6.093888 2.147643 8.267495 2.783180 1.096800 8.215745 9.566997 10.240401 9.572730 10.161846 11.621473 11.826303 10.994367 3.521422 5.855218 5.480371 5.418644 6.686617 5.454237 5.751043 6.761681 4.115465 8.432004 2.596239 3.137065 3.787045 1.768358 1.756502 0.000000 3.232112 3.163710 2.759654 6.132834 5.746437 4.924591 6.244403 7.412329 6.727627 3.546008 7.342254 2.206973 8.544503 7.253991 1.091132 3.233707 3.217118 2.160985 4.603447 4.582151 5.587313 5.683269 5.397023 5.318933 5.556470 7.238218 6.379533 8.272556 7.587893 7.601668 7.205106 2.385952 9.439967 8.536548 8.810484 6.552530 7.211527 8.256041 0.000000 2.516565 3.117549 2.813246 5.457263 4.877582 4.024840 5.992430 6.587022 5.581757 2.968911 6.206320 2.176424 7.244119 6.371266 1.093176 3.109657 3.118471 2.144258 4.442116 4.468494 5.019498 4.726094 4.764705 4.157955 5.513990 6.991331 6.245821 7.494012 6.533927 6.891900 5.917093 2.964499 8.223681 7.184446 7.399808 5.883845 6.281934 7.443453 1.766275 0.000000 3.232265 4.684934 5.513326 5.808743 6.514588 5.047269 5.819500 6.339995 7.623701 4.203430 8.818398 2.829603 9.950930 9.354800 4.216626 2.131584 3.287180 4.361359 1.095731 4.002982 4.748839 4.891845 6.786031 5.025512 5.812662 6.840496 5.171196 7.334187 6.584429 5.815655 7.588227 2.720928 10.814070 10.362102 9.769788 8.730387 9.779214 10.250375 4.790090 4.927870 0.000000 3.976289 5.878381 5.135557 6.947826 7.488509 5.961991 7.246826 7.336382 8.380317 5.225588 9.553244 3.524351 10.518546 10.220794 4.565350 2.151324 2.734033 4.150461 1.090480 2.818490 3.255889 3.533024 7.867834 5.656659 7.290290 8.286909 6.683882 8.396426 7.338309 6.849756 8.195518 3.864109 11.466998 10.823876 10.226499 9.721818 10.530756 11.184502 5.341844 5.198962 1.782181 0.000000 2.709264 4.744348 5.448885 5.288153 5.881936 4.345780 5.748332 5.593993 6.730410 3.871603 7.954753 2.915971 8.906929 8.717621 4.200953 2.124194 3.217407 4.306230 1.095445 3.882400 4.082812 3.778811 6.380935 3.971508 5.928196 6.769937 5.256893 6.665601 5.565508 5.152256 6.497610 3.364845 9.822455 9.296774 8.585797 8.274089 9.113885 9.643394 5.069588 4.571304 1.757028 1.773021 0.000000 5.501829 7.035034 2.644122 9.129538 9.076105 7.768160 9.526394 9.891831 9.810039 6.710339 10.656022 4.441981 11.538657 11.051030 4.139984 3.379107 2.120747 2.687516 4.189055 1.096037 2.127803 3.253072 9.185543 7.540541 9.217652 10.620873 9.285245 10.957757 9.772524 9.742568 9.812912 5.026067 12.585296 11.483038 11.423273 10.584224 10.984021 12.126385 4.687629 4.761594 4.904429 3.844940 4.932418 0.000000 5.156891 6.882410 3.916716 8.631665 8.863759 7.421189 8.946051 9.237242 9.698138 6.441405 10.709071 4.209096 11.643480 11.223661 4.523685 2.804021 2.138158 3.415895 2.996865 1.096525 2.128834 3.213601 9.082016 7.159843 8.771576 10.030797 8.525762 10.311963 9.179675 8.909108 9.613835 4.652157 12.659727 11.747904 11.440551 10.720239 11.325007 12.262436 5.166814 5.255668 3.645493 2.356428 3.828602 1.749291 0.000000 6.287300 8.278006 4.538909 9.662309 9.698296 8.314442 10.316664 10.084371 10.198856 7.617793 11.122363 5.701426 11.776296 11.811258 5.713017 4.382590 3.496348 4.427962 4.612969 2.195151 1.088609 2.090556 10.065820 7.777315 10.252441 11.387850 10.024458 11.177927 9.754956 9.861735 9.936416 6.474076 12.849607 11.745339 11.438502 11.520305 11.785072 12.880779 6.547444 6.049397 5.565433 3.940368 4.973227 2.478283 2.523563 0.000000 5.578558 7.720894 5.101393 8.473755 8.408856 7.125607 9.421119 8.690170 8.624796 6.817274 9.520468 5.555847 9.962631 10.411252 5.650941 4.518747 4.039945 4.782126 4.685983 3.519568 2.106285 1.085278 8.955695 6.364234 9.518533 10.425558 9.262712 9.752741 8.153011 8.586191 8.193325 6.532529 11.034195 9.934121 9.494299 10.305918 10.398438 11.449397 6.681589 5.589768 5.777309 4.348561 4.508267 4.138337 4.109417 2.419823 0.000000 3.762419 5.877293 3.941952 6.856320 6.772049 5.455425 7.726490 7.268211 7.157636 5.008979 8.091291 3.755472 8.731258 8.875428 3.919408 2.910301 2.653038 3.317768 3.357643 2.828378 2.120169 1.085807 7.238537 4.821902 7.743649 8.758266 7.612095 8.344010 6.857328 7.218399 6.870048 4.771186 9.796296 8.763240 8.386737 8.663569 8.913691 9.926180 4.987607 3.867322 4.432235 3.405797 3.185926 3.620111 3.553045 3.074594 1.849315 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5959,.6011,-.1141;-.7559,.6783,-1.918;4.0263,-2.1701,-1.5289;-2.8606,1.6722,.2291;-3.1074,.2225,-.1077;-1.6958,.6731,.2981;-2.9215,2.6872,-.8959;-3.3252,2.2327,1.5605;-3.8513,-.7082,.7693;-.6202,.6546,-.7085;-4.6985,-1.675,.381;1.7569,.5629,-.99;-5.386,-2.5521,1.3969;-5.054,-1.9908,-1.0484;1.9995,-.8159,-1.6072;2.9717,.8396,-.1351;3.9083,-.1224,-.2712;3.4103,-1.1736,-1.1737;3.0296,2.0617,.7092;5.2539,-.204,.3797;5.2514,-.758,1.786;4.1822,-1.0828,2.5101;-3.1898,.0394,-1.1727;-1.3696,.4173,1.2988;-2.623,2.2654,-1.8554;-3.9459,3.0621,-.9917;-2.2717,3.5424,-.6803;-4.3828,2.5115,1.5021;-3.2084,1.5256,2.3828;-2.7543,3.1331,1.8088;-3.682,-.5883,1.8364;1.6335,1.3415,-1.7464;-6.4762,-2.4695,1.3073;-5.1397,-3.6077,1.2283;-5.1067,-2.2949,2.4216;-4.5522,-1.3549,-1.7782;-4.8045,-3.0334,-1.2795;-6.1355,-1.89,-1.2004;1.9146,-.8296,-2.695;1.3004,-1.5542,-1.2058;2.8045,2.9505,.1092;4.0015,2.1883,1.1873;2.2638,2.0091,1.4907;5.9062,-.8327,-.2372;5.7239,.7865,.3991;6.2427,-.8845,2.2176;4.2882,-1.472,3.5177;3.1708,-.9774,2.1296; 0.4537549 0.1191123 0.1132014 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= 640 RedAO= T EigKep= 1.69D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.49D-07 NBFU= 639 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= 647 646 646 646 647 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649109381091 -965.649109381 1 9.613162594505e+02 -5.795566419760e+03 2.094489053173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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. PT399.400S 2025-01-27T15:44:15.000 -19.17454 -19.11833 -19.11821 -10.31037 -10.26391 -10.24409 -10.20759 -10.19910 -10.18770 -10.18583 -10.18460 -10.17863 -10.17837 -10.17728 -10.17625 -10.17038 -10.16162 -10.15963 -10.15835 -10.15647 -10.15619 -10.15548 -1.11436 -1.04794 -1.02813 -0.88510 -0.87225 -0.80690 -0.80242 -0.76076 -0.74701 -0.73352 -0.70977 -0.69103 -0.68696 -0.68054 -0.67344 -0.63089 -0.57818 -0.56570 -0.56045 -0.55388 -0.53577 -0.51316 -0.49920 -0.49235 -0.48169 -0.47459 -0.46826 -0.46229 -0.45855 -0.45186 -0.43970 -0.43019 -0.42808 -0.42605 -0.42148 -0.41464 -0.40330 -0.40021 -0.39746 -0.39449 -0.39154 -0.38383 -0.38144 -0.37921 -0.37779 -0.36881 -0.36379 -0.36232 -0.35689 -0.35194 -0.34183 -0.32812 -0.31995 -0.31906 -0.29454 -0.28283 -0.26926 -0.26434 -0.26170 -0.22734 -0.06004 -0.01681 0.00076 0.00376 0.01061 0.01519 0.01730 0.02060 0.02534 0.02839 0.03121 0.03766 0.04167 0.04424 0.04486 0.05036 0.05194 0.05566 0.05685 0.05993 0.06157 0.06770 0.07147 0.07169 0.07688 0.07949 0.08080 0.08320 0.08606 0.09175 0.09431 0.09606 0.09844 0.10094 0.10555 0.10825 0.11460 0.11551 0.12026 0.12411 0.12826 0.12973 0.13242 0.13313 0.13637 0.13714 0.13953 0.14356 0.14582 0.14866 0.15005 0.15352 0.15565 0.16374 0.16457 0.16757 0.17114 0.17148 0.17835 0.17986 0.18294 0.18532 0.18974 0.19245 0.19516 0.19644 0.20066 0.20252 0.20368 0.20789 0.20913 0.21015 0.21444 0.21572 0.21875 0.22074 0.22605 0.22793 0.22985 0.23279 0.23417 0.23941 0.24026 0.24159 0.24333 0.24490 0.25071 0.25085 0.25569 0.25641 0.26021 0.26321 0.26557 0.26749 0.26887 0.27433 0.27504 0.27938 0.28070 0.28359 0.28567 0.29137 0.29510 0.29577 0.30259 0.30359 0.30427 0.30724 0.31104 0.31697 0.32106 0.32337 0.32969 0.33357 0.33560 0.33810 0.34733 0.34910 0.35335 0.36026 0.36544 0.36818 0.37099 0.37372 0.37872 0.38287 0.38689 0.39667 0.39927 0.40366 0.40650 0.41020 0.42052 0.42905 0.43363 0.44097 0.44664 0.45430 0.45966 0.46372 0.46699 0.47729 0.48207 0.48619 0.49190 0.49961 0.50273 0.51332 0.51915 0.52289 0.52949 0.53634 0.54564 0.54992 0.55208 0.56313 0.56547 0.57263 0.57558 0.57802 0.58077 0.58236 0.59324 0.60346 0.61121 0.61481 0.61820 0.62290 0.62644 0.62835 0.63183 0.63908 0.64154 0.64898 0.65089 0.65631 0.65913 0.66316 0.66721 0.66767 0.67474 0.67835 0.68239 0.68910 0.68999 0.69558 0.69768 0.69929 0.70481 0.71027 0.71708 0.71814 0.72480 0.72694 0.72814 0.73371 0.73834 0.74048 0.74407 0.75124 0.75312 0.75535 0.76134 0.76379 0.76901 0.77332 0.77682 0.78700 0.79895 0.80409 0.81105 0.81592 0.82507 0.83037 0.83480 0.83950 0.84382 0.84688 0.85820 0.87576 0.88577 0.89146 0.89926 0.91180 0.92729 0.93619 0.94525 0.94939 0.96369 0.96838 0.98108 0.98765 1.00418 1.00713 1.01466 1.03360 1.03669 1.05438 1.07427 1.08731 1.09305 1.09509 1.10408 1.10868 1.13264 1.13845 1.14672 1.15316 1.16277 1.16780 1.17219 1.17758 1.20110 1.20596 1.22964 1.23641 1.24997 1.26430 1.27452 1.28430 1.29954 1.31857 1.32835 1.33145 1.34609 1.35089 1.36461 1.38031 1.39221 1.40601 1.41130 1.41727 1.42518 1.43032 1.44034 1.45528 1.45853 1.46060 1.46596 1.46729 1.47259 1.47632 1.47778 1.48132 1.49990 1.50119 1.50636 1.51224 1.51960 1.52411 1.52793 1.53719 1.54366 1.55747 1.56194 1.57464 1.57883 1.58412 1.58701 1.59697 1.60367 1.61104 1.61930 1.62322 1.62638 1.64109 1.64359 1.64655 1.65100 1.65377 1.66303 1.67540 1.67883 1.68228 1.69304 1.69575 1.70113 1.70332 1.71700 1.71778 1.71998 1.72891 1.73680 1.74418 1.74672 1.75155 1.76029 1.76825 1.77631 1.78426 1.78794 1.80028 1.80999 1.82086 1.82788 1.83054 1.83390 1.84912 1.85612 1.86415 1.87358 1.87977 1.89075 1.89846 1.90410 1.91222 1.91773 1.93225 1.94183 1.94930 1.96599 1.97366 1.98458 1.99829 2.01126 2.01541 2.03124 2.03962 2.05047 2.05679 2.06480 2.07979 2.08563 2.09739 2.10518 2.11272 2.12164 2.12810 2.13994 2.14788 2.15804 2.17420 2.17990 2.18299 2.18932 2.19499 2.21300 2.22020 2.23553 2.25089 2.25379 2.28114 2.28711 2.29925 2.31094 2.32587 2.34179 2.35221 2.37086 2.38028 2.39522 2.39779 2.42457 2.43113 2.43853 2.45067 2.45800 2.46957 2.47515 2.48193 2.48952 2.50361 2.51038 2.51847 2.52121 2.53213 2.53804 2.54201 2.54944 2.55201 2.55615 2.56062 2.56792 2.57345 2.58181 2.59178 2.59713 2.60518 2.60965 2.61888 2.63117 2.63716 2.64733 2.66028 2.66389 2.66805 2.67657 2.68262 2.69326 2.70495 2.72618 2.72935 2.73585 2.74537 2.75666 2.75701 2.76408 2.77618 2.78496 2.78596 2.79676 2.82322 2.83315 2.83694 2.85314 2.85858 2.87182 2.88289 2.88498 2.88868 2.89892 2.90474 2.92746 2.92961 2.93192 2.95115 2.95564 2.96631 2.97822 2.98731 3.00512 3.01817 3.04702 3.06093 3.06952 3.08338 3.09525 3.10615 3.12313 3.13043 3.14140 3.16546 3.16841 3.16908 3.19451 3.21092 3.21778 3.22923 3.25820 3.26630 3.29486 3.30894 3.34084 3.35422 3.36231 3.37640 3.45555 3.49592 3.53022 3.55224 3.58576 3.62561 3.65626 3.66936 3.68512 3.70122 3.76653 3.76803 3.78728 3.79954 3.80780 3.81507 3.82866 3.83446 3.83981 3.84393 3.85197 3.85592 3.86801 3.88738 3.92787 3.99001 4.04911 4.08310 4.15155 4.19970 4.21162 4.26838 4.28100 4.30309 4.31387 4.40707 4.45028 4.53800 4.57324 4.59716 5.07778 5.09404 5.11881 5.22042 5.29762 5.40617 5.66260 5.73893 5.89789 23.65206 23.69821 23.77688 23.80749 23.83320 23.86955 23.88004 23.89040 23.91167 23.94007 23.95224 23.97455 23.98601 23.99497 23.99674 24.01790 24.20304 24.24807 24.27422 49.93275 50.02387 50.02945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.119286 -0.319458 -0.413494 0.333407 0.570399 -0.132352 -0.573068 -0.581480 -0.248996 -0.511570 0.180872 -0.598602 -0.644528 -0.768201 0.009232 0.135720 1.179518 -0.292655 -0.559146 -0.886041 0.044493 -0.487857 0.164103 0.183614 0.159881 0.159297 0.154496 0.159476 0.148903 0.160517 0.130542 0.224168 0.158164 0.156802 0.148286 0.150359 0.161119 0.161917 0.221443 0.233647 0.185677 0.175998 0.196609 0.185640 0.189870 0.160488 0.156058 0.157446 -0.00000 -2.4622 4.8318 3.8044 6.6244 -128.5779 -138.3884 -139.5312 22.9002 5.5918 -4.0881 6.9213 -2.8892 -4.0320 22.9002 5.5918 -4.0881 -28.1901 41.1521 11.8007 -52.9553 70.5938 43.5287 -7.1538 2.6209 11.9987 -32.3950 -10206.2317 -2084.3795 -1411.3000 428.5684 282.9336 158.6940 -22.6015 -14.4080 -23.3080 -2234.1606 -2050.8114 -612.4887 -118.5973 61.9442 30.4025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin CONF186 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6491094 RMSD=1.452e-09 Dipole=-0.9232702,-2.431505,-0.1666031 Quadrupole=5.7821536,-5.8598653,0.0777117,-16.2097486,6.1581531,-1.3677702 PG=C01 [X(C19H26O3)] 0 0.5329184047 -0.4570026468 0.4372645527 0 -0.8340224041 0.4681558465 1.9743493459 0 3.9037259496 2.6941931939 0.0424726352 0 -2.9020581037 -1.6007213874 0.7617202567 0 -3.175954039 -0.2175825176 0.2251506413 0 -1.7533737578 -0.7916479145 0.140729923 0 -2.9565698651 -1.808170207 2.2629396301 0 -3.3451023296 -2.8215809598 -0.0229899765 0 -3.9269690401 0.0444484081 -1.0221838219 0 -0.6876193775 -0.1898762595 0.9608111864 0 -4.7935996206 1.0461090798 -1.2435943295 0 1.684975234 0.0891317367 1.1380225463 0 -5.4861532035 1.1867661654 -2.5756785238 0 -5.1674899816 2.1043295481 -0.2387579862 0 1.8990492086 1.5805622706 0.8723620565 0 2.9120270915 -0.5975358895 0.5847684303 0 3.8312431793 0.2918556228 0.154614954 0 3.3076696266 1.6590772713 0.3103216082 0 2.9979547212 -2.0815491024 0.5740701946 0 5.181309357 0.0186922861 -0.431695575 0 5.1825873703 -0.3143720611 -1.9059800987 0 4.1149556142 -0.4733408461 -2.6856534838 0 -3.271247889 0.5312140282 1.0028398933 0 -1.4222826112 -1.1368376115 -0.8310325042 0 -2.67400107 -0.9142447641 2.8184862595 0 -3.9754680938 -2.0834900061 2.5547752686 0 -2.2907433442 -2.624087186 2.5645909654 0 -4.3983868716 -3.0391380603 0.183895063 0 -3.2323621056 -2.6973976127 -1.1008186493 0 -2.7570189012 -3.6947849133 0.2772545682 0 -3.7458859946 -0.6516089529 -1.83735639 0 1.5674762273 -0.1314597796 2.2015995059 0 -6.5756569685 1.1483210953 -2.453319308 0 -5.2588847778 2.1588614144 -3.0305591469 0 -5.1931615112 0.4031338931 -3.2787531724 0 -4.6620096474 1.9985871098 0.72147328 0 -4.9374126926 3.1009292242 -0.6346064118 0 -6.2485640765 2.0861597609 -0.0545847411 0 1.8038365363 2.2020989076 1.7640995205 0 1.1914775457 1.9518862745 0.1263767719 0 2.7820365211 -2.4830471523 1.5704660804 0 3.9761530339 -2.4367264892 0.2483048358 0 2.2386417299 -2.492080335 -0.1003978107 0 5.8173986988 0.8976508025 -0.2763909329 0 5.6677383972 -0.8021685541 0.1086206522 0 6.1756345354 -0.4338093539 -2.3357039252 0 4.2237308451 -0.7163080171 -3.7377769562 0 3.1019069429 -0.3654999476 -2.3100474959 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5329,-.457,.4373;-.834,.4682,1.9743;3.9037,2.6942,.0425;-2.9021,-1.6007,.7617;-3.176,-.2176,.2252;-1.7534,-.7916,.1407;-2.9566,-1.8082,2.2629;-3.3451,-2.8216,-.023;-3.927,.0444,-1.0222;-.6876,-.1899,.9608;-4.7936,1.0461,-1.2436;1.685,.0891,1.138;-5.4862,1.1868,-2.5757;-5.1675,2.1043,-.2388;1.899,1.5806,.8724;2.912,-.5975,.5848;3.8312,.2919,.1546;3.3077,1.6591,.3103;2.998,-2.0815,.5741;5.1813,.0187,-.4317;5.1826,-.3144,-1.906;4.115,-.4733,-2.6857;-3.2712,.5312,1.0028;-1.4223,-1.1368,-.831;-2.674,-.9142,2.8185;-3.9755,-2.0835,2.5548;-2.2907,-2.6241,2.5646;-4.3984,-3.0391,.1839;-3.2324,-2.6974,-1.1008;-2.757,-3.6948,.2773;-3.7459,-.6516,-1.8374;1.5675,-.1315,2.2016;-6.5757,1.1483,-2.4533;-5.2589,2.1589,-3.0306;-5.1932,.4031,-3.2788;-4.662,1.9986,.7215;-4.9374,3.1009,-.6346;-6.2486,2.0862,-.0546;1.8038,2.2021,1.7641;1.1915,1.9519,.1264;2.782,-2.483,1.5705;3.9762,-2.4367,.2483;2.2386,-2.4921,-.1004;5.8174,.8977,-.2764;5.6677,-.8022,.1086;6.1756,-.4338,-2.3357;4.2237,-.7163,-3.7378;3.1019,-.3655,-2.31; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Allethrin CONF186 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 640 A 640 1000 662 82 82 1774.1585583557 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478980587 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255455 0.000000 4.631224 5.579754 0.000000 3.634890 3.166622 8.079747 0.000000 3.722640 3.002429 7.657263 1.508641 0.000000 2.329603 2.407171 6.645564 1.536133 1.536363 0.000000 4.163565 3.125724 8.500906 1.516465 2.594356 2.642872 0.000000 4.565316 4.595351 9.108982 1.517418 2.621258 2.584769 2.530501 0.000000 4.719326 4.327246 8.335132 2.634263 1.479367 2.603064 3.894343 3.090482 0.000000 1.354684 1.217251 5.499241 2.633222 2.594952 1.473260 3.076126 3.867292 3.805334 0.000000 5.784153 5.134924 8.945033 3.821639 2.524065 3.812700 4.880304 4.306628 1.342906 4.821425 0.000000 1.454840 2.681129 3.592969 4.902865 4.955405 3.686816 5.138982 5.926371 6.013519 2.395507 6.968489 0.000000 6.928855 6.546868 9.863918 5.058247 3.892796 5.022613 6.227412 5.212213 2.479776 6.117829 1.507933 8.149936 0.000000 6.285864 5.133600 9.094723 4.456517 3.093978 4.492982 5.143376 5.256638 2.528984 5.174127 1.506426 7.274120 2.530744 0.000000 2.491444 3.149842 2.438774 5.760507 5.422902 4.416204 6.082290 6.905190 6.315967 3.135782 7.039493 1.529957 8.159980 7.172510 0.000000 2.387816 4.135157 3.480378 5.902650 6.110418 4.690503 6.222726 6.668389 7.054524 3.642122 8.088335 1.511046 9.148857 8.559023 2.419286 0.000000 3.394057 5.010710 2.406046 7.020525 7.026045 5.688771 7.411447 7.824638 7.850855 4.615424 8.769937 2.369526 9.750346 9.187873 2.430905 1.349447 0.000000 3.491870 4.619621 1.224129 7.027856 6.750295 5.625742 7.421268 8.027875 7.531440 4.450180 8.271696 2.404778 9.267329 8.504591 1.518639 2.307413 1.472301 0.000000 2.955380 4.811011 4.889860 5.922547 6.458581 4.942343 6.195432 6.413930 7.417713 4.160703 8.590371 2.598810 9.622000 9.211773 3.835053 1.486537 2.550169 3.762682 0.000000 4.752780 6.494250 3.002559 8.329920 8.386365 7.005295 8.764905 8.996326 9.127435 6.035470 10.060496 3.833188 10.943300 10.558634 3.861766 2.561753 1.497016 2.598457 3.192118 0.000000 5.208700 7.202007 3.805709 8.610041 8.626488 7.247370 9.265916 9.085881 9.159359 6.534012 10.090291 4.654252 10.794625 10.758896 4.700169 3.382226 2.537655 3.510244 3.747824 1.511439 0.000000 4.752249 6.862538 4.185757 7.898978 7.854652 6.521277 8.733660 8.261748 8.228474 6.036703 9.151536 4.565269 9.744195 9.939591 4.667787 3.486850 2.955189 3.764941 3.802607 2.541561 1.331540 0.000000 3.970910 2.624476 7.555199 2.177060 1.083779 2.190237 2.675741 3.506995 2.183491 2.682699 2.762090 4.977736 4.259266 2.758984 5.277322 6.299345 7.156966 6.710724 6.805386 8.588731 8.980177 8.316857 0.000000 2.427666 3.285152 6.618623 2.223013 2.244085 1.083097 3.518151 2.681143 2.775866 2.155730 4.037480 3.877529 4.995795 4.988239 4.617040 4.591468 5.532829 5.611798 4.733423 6.715813 6.742126 5.877147 3.092597 0.000000 4.020400 2.451351 7.999598 2.180263 2.731791 2.834248 1.089761 3.487448 4.152080 2.814494 4.983591 4.778221 6.435795 4.967496 5.560958 6.024410 7.132257 6.978056 6.210562 8.552190 9.187296 8.750993 2.396378 3.864626 0.000000 5.239739 4.088578 9.550896 2.144836 3.089981 3.526212 1.095045 2.754453 4.162344 4.115391 4.989122 6.226403 6.268836 5.173256 7.125009 7.316186 8.505750 8.490493 7.249264 9.858233 10.339154 9.772903 3.121075 4.344951 1.769320 0.000000 4.146666 3.468773 8.544977 2.161325 3.471000 3.085726 1.095463 2.801116 4.760596 3.326785 5.851231 5.020258 7.152316 6.204221 6.172283 5.924139 7.196487 7.400639 5.676870 8.473110 9.009521 8.557088 3.654638 3.807413 1.770568 1.769361 0.000000 5.572198 5.311453 10.090400 2.154513 3.075259 3.471191 2.813635 1.095236 3.344453 4.742540 4.345476 6.906788 5.163017 5.217798 7.840492 7.717789 8.878242 9.026213 7.468272 10.074714 10.177770 9.343159 3.832561 3.675054 3.798651 2.590984 3.206578 0.000000 4.643534 5.022890 9.016658 2.186516 2.812625 2.713067 3.490223 1.090801 2.829555 4.124766 4.058533 6.079257 4.726681 5.248281 6.966044 6.708513 7.772147 7.983872 6.480846 8.866495 8.782851 7.838444 3.853677 2.405103 4.341930 3.780536 3.785135 1.768301 0.000000 4.618715 4.889593 9.232534 2.154262 3.502736 3.074760 2.746285 1.094748 4.127855 4.127233 5.379286 5.898327 6.278291 6.301299 7.061332 6.467271 7.701528 8.089832 5.984175 8.792587 8.901183 8.147427 4.318561 3.090779 3.767778 3.044337 2.568212 1.769937 1.766301 0.000000 4.849736 4.925639 8.558312 2.892760 2.183377 2.811146 4.332791 2.856804 1.087103 4.170843 2.081467 6.236652 2.636906 3.488792 6.647590 7.085014 7.891195 7.726865 7.303362 9.062009 8.935104 7.908490 3.113048 2.578229 4.784850 4.625345 5.038378 3.195545 2.234154 3.835408 0.000000 2.071030 2.485634 4.254904 4.920236 5.139445 3.963720 4.825154 6.026523 6.372806 2.574573 7.329346 1.092549 8.620545 7.504257 2.192677 2.153877 3.081231 3.132288 2.915128 4.473989 5.474915 5.521936 5.028858 4.375648 4.356998 5.887222 4.607691 6.936660 6.366196 5.924664 6.694441 0.000000 7.839922 7.282393 10.882838 5.602592 4.538488 5.809216 6.639407 5.665960 3.206592 6.936573 2.156295 9.069601 1.097027 2.793057 9.114145 10.114057 10.762826 10.275151 10.547568 11.982874 11.861508 10.815404 4.821304 5.866092 6.875248 6.502815 7.600722 5.406498 5.272232 6.744902 3.409804 9.466611 0.000000 7.239719 6.891081 9.679026 5.836992 4.537150 5.572359 7.004222 6.124773 3.205981 6.507232 2.155911 8.359309 1.097058 2.793829 8.173325 9.350514 9.811293 9.208535 9.957401 10.969598 10.789157 9.742501 4.782075 5.515348 7.094853 7.130264 7.936760 6.171902 5.604814 7.173991 3.407586 8.900576 1.757352 0.000000 6.880161 6.826522 9.951525 5.058658 4.090447 4.995249 6.372014 4.941063 2.612279 6.214940 2.171391 8.180175 1.092812 3.483719 8.301659 9.034502 9.656101 9.312517 9.386814 10.764905 10.490733 9.368085 4.694912 4.752092 6.727405 6.457254 7.192550 4.946801 4.266313 5.947514 2.298850 8.719305 1.774243 1.774401 0.000000 5.753084 4.308759 8.620716 4.006753 2.714057 4.072203 4.447026 5.051979 2.720162 4.543394 2.187698 6.641065 3.494206 1.090292 6.576093 8.007782 8.681567 7.987497 8.680109 10.106469 10.448415 9.734170 2.041218 4.768332 4.102954 4.527216 5.512631 5.073181 5.236116 6.020034 3.796107 6.747916 3.803197 3.802591 4.339286 0.000000 6.613041 5.529553 8.876351 5.310171 3.854146 5.088360 6.034796 6.163250 3.242420 5.606737 2.147984 7.487934 2.780809 1.096742 7.163776 8.762375 9.241379 8.423373 9.554530 10.579692 10.756165 9.946234 3.472862 5.509391 5.759210 6.162442 7.072166 6.217791 6.061777 7.194952 4.116781 7.797819 3.131172 2.594499 3.786162 1.769168 0.000000 7.259345 6.004313 10.170945 5.045647 3.850508 5.341036 5.601245 5.702369 3.239543 6.093888 2.147643 8.267495 2.783180 1.096800 8.215745 9.566997 10.240401 9.572730 10.161846 11.621473 11.826303 10.994367 3.521422 5.855218 5.480371 5.418644 6.686617 5.454237 5.751043 6.761681 4.115465 8.432004 2.596239 3.137065 3.787045 1.768358 1.756502 0.000000 3.232112 3.163710 2.759654 6.132834 5.746437 4.924591 6.244403 7.412329 6.727627 3.546008 7.342254 2.206973 8.544503 7.253991 1.091132 3.233707 3.217118 2.160985 4.603447 4.582151 5.587313 5.683269 5.397023 5.318933 5.556470 7.238218 6.379533 8.272556 7.587893 7.601668 7.205106 2.385952 9.439967 8.536548 8.810484 6.552530 7.211527 8.256041 0.000000 2.516565 3.117549 2.813246 5.457263 4.877582 4.024840 5.992430 6.587022 5.581757 2.968911 6.206320 2.176424 7.244119 6.371266 1.093176 3.109657 3.118471 2.144258 4.442116 4.468494 5.019498 4.726094 4.764705 4.157955 5.513990 6.991331 6.245821 7.494012 6.533927 6.891900 5.917093 2.964499 8.223681 7.184446 7.399808 5.883845 6.281934 7.443453 1.766275 0.000000 3.232265 4.684934 5.513326 5.808743 6.514588 5.047269 5.819500 6.339995 7.623701 4.203430 8.818398 2.829603 9.950930 9.354800 4.216626 2.131584 3.287180 4.361359 1.095731 4.002982 4.748839 4.891845 6.786031 5.025512 5.812662 6.840496 5.171196 7.334187 6.584429 5.815655 7.588227 2.720928 10.814070 10.362102 9.769788 8.730387 9.779214 10.250375 4.790090 4.927870 0.000000 3.976289 5.878381 5.135557 6.947826 7.488509 5.961991 7.246826 7.336382 8.380317 5.225588 9.553244 3.524351 10.518546 10.220794 4.565350 2.151324 2.734033 4.150461 1.090480 2.818490 3.255889 3.533024 7.867834 5.656659 7.290290 8.286909 6.683882 8.396426 7.338309 6.849756 8.195518 3.864109 11.466998 10.823876 10.226499 9.721818 10.530756 11.184502 5.341844 5.198962 1.782181 0.000000 2.709264 4.744348 5.448885 5.288153 5.881936 4.345780 5.748332 5.593993 6.730410 3.871603 7.954753 2.915971 8.906929 8.717621 4.200953 2.124194 3.217407 4.306230 1.095445 3.882400 4.082812 3.778811 6.380935 3.971508 5.928196 6.769937 5.256893 6.665601 5.565508 5.152256 6.497610 3.364845 9.822455 9.296774 8.585797 8.274089 9.113885 9.643394 5.069588 4.571304 1.757028 1.773021 0.000000 5.501829 7.035034 2.644122 9.129538 9.076105 7.768160 9.526394 9.891831 9.810039 6.710339 10.656022 4.441981 11.538657 11.051030 4.139984 3.379107 2.120747 2.687516 4.189055 1.096037 2.127803 3.253072 9.185543 7.540541 9.217652 10.620873 9.285245 10.957757 9.772524 9.742568 9.812912 5.026067 12.585296 11.483038 11.423273 10.584224 10.984021 12.126385 4.687629 4.761594 4.904429 3.844940 4.932418 0.000000 5.156891 6.882410 3.916716 8.631665 8.863759 7.421189 8.946051 9.237242 9.698138 6.441405 10.709071 4.209096 11.643480 11.223661 4.523685 2.804021 2.138158 3.415895 2.996865 1.096525 2.128834 3.213601 9.082016 7.159843 8.771576 10.030797 8.525762 10.311963 9.179675 8.909108 9.613835 4.652157 12.659727 11.747904 11.440551 10.720239 11.325007 12.262436 5.166814 5.255668 3.645493 2.356428 3.828602 1.749291 0.000000 6.287300 8.278006 4.538909 9.662309 9.698296 8.314442 10.316664 10.084371 10.198856 7.617793 11.122363 5.701426 11.776296 11.811258 5.713017 4.382590 3.496348 4.427962 4.612969 2.195151 1.088609 2.090556 10.065820 7.777315 10.252441 11.387850 10.024458 11.177927 9.754956 9.861735 9.936416 6.474076 12.849607 11.745339 11.438502 11.520305 11.785072 12.880779 6.547444 6.049397 5.565433 3.940368 4.973227 2.478283 2.523563 0.000000 5.578558 7.720894 5.101393 8.473755 8.408856 7.125607 9.421119 8.690170 8.624796 6.817274 9.520468 5.555847 9.962631 10.411252 5.650941 4.518747 4.039945 4.782126 4.685983 3.519568 2.106285 1.085278 8.955695 6.364234 9.518533 10.425558 9.262712 9.752741 8.153011 8.586191 8.193325 6.532529 11.034195 9.934121 9.494299 10.305918 10.398438 11.449397 6.681589 5.589768 5.777309 4.348561 4.508267 4.138337 4.109417 2.419823 0.000000 3.762419 5.877293 3.941952 6.856320 6.772049 5.455425 7.726490 7.268211 7.157636 5.008979 8.091291 3.755472 8.731258 8.875428 3.919408 2.910301 2.653038 3.317768 3.357643 2.828378 2.120169 1.085807 7.238537 4.821902 7.743649 8.758266 7.612095 8.344010 6.857328 7.218399 6.870048 4.771186 9.796296 8.763240 8.386737 8.663569 8.913691 9.926180 4.987607 3.867322 4.432235 3.405797 3.185926 3.620111 3.553045 3.074594 1.849315 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5959,.6011,-.1141;-.7559,.6783,-1.918;4.0263,-2.1701,-1.5289;-2.8606,1.6722,.2291;-3.1074,.2225,-.1077;-1.6958,.6731,.2981;-2.9215,2.6872,-.8959;-3.3252,2.2327,1.5605;-3.8513,-.7082,.7693;-.6202,.6546,-.7085;-4.6985,-1.675,.381;1.7569,.5629,-.99;-5.386,-2.5521,1.3969;-5.054,-1.9908,-1.0484;1.9995,-.8159,-1.6072;2.9717,.8396,-.1351;3.9083,-.1224,-.2712;3.4103,-1.1736,-1.1737;3.0296,2.0617,.7092;5.2539,-.204,.3797;5.2514,-.758,1.786;4.1822,-1.0828,2.5101;-3.1898,.0394,-1.1727;-1.3696,.4173,1.2988;-2.623,2.2654,-1.8554;-3.9459,3.0621,-.9917;-2.2717,3.5424,-.6803;-4.3828,2.5115,1.5021;-3.2084,1.5256,2.3828;-2.7543,3.1331,1.8088;-3.682,-.5883,1.8364;1.6335,1.3415,-1.7464;-6.4762,-2.4695,1.3073;-5.1397,-3.6077,1.2283;-5.1067,-2.2949,2.4216;-4.5522,-1.3549,-1.7782;-4.8045,-3.0334,-1.2795;-6.1355,-1.89,-1.2004;1.9146,-.8296,-2.695;1.3004,-1.5542,-1.2058;2.8045,2.9505,.1092;4.0015,2.1883,1.1873;2.2638,2.0091,1.4907;5.9062,-.8327,-.2372;5.7239,.7865,.3991;6.2427,-.8845,2.2176;4.2882,-1.472,3.5177;3.1708,-.9774,2.1296; 0.4537549 0.1191123 0.1132014 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= 640 RedAO= T EigKep= 1.69D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.49D-07 NBFU= 639 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= 647 646 646 646 647 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649109381092 -965.649109381 1 9.613162594505e+02 -5.795566419760e+03 2.094489053173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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 4.0090 309.26 0.0010 0.000 79 83 0.13076 80 83 0.25285 81 83 0.60837 82 83 0.19493 -965.501780831 2 Singlet-A 4.1668 297.55 0.0050 0.000 81 83 -0.17473 82 83 0.67935 3 Singlet-A 4.7616 260.38 0.0052 0.000 79 83 0.24105 80 83 0.59275 81 83 -0.29885 4 Singlet-A 5.0350 246.25 0.2080 0.000 82 84 0.69213 5 Singlet-A 5.2571 235.84 0.3034 0.000 77 83 -0.10517 78 83 0.17675 79 83 0.60775 80 83 -0.25741 6 Singlet-A 5.5773 222.30 0.0102 0.000 82 85 0.27307 82 86 0.52711 82 87 0.33358 82 89 -0.13849 7 Singlet-A 5.5910 221.76 0.1079 0.000 78 83 0.67118 79 83 -0.16632 8 Singlet-A 5.7355 216.17 0.0147 0.000 77 83 0.48398 77 84 -0.34537 78 84 0.15069 79 84 0.26051 80 84 -0.11444 9 Singlet-A 5.7702 214.87 0.0155 0.000 77 83 0.49248 77 84 0.34687 78 84 -0.13141 79 84 -0.27216 80 84 0.12463 10 Singlet-A 5.8655 211.38 0.0032 0.000 82 85 0.63438 82 86 -0.18245 82 87 -0.16224 82 89 0.16891 PT16775.500S 2025-01-27T16:19:23.000 -19.17454 -19.11833 -19.11821 -10.31037 -10.26391 -10.24409 -10.20759 -10.19910 -10.18770 -10.18583 -10.18460 -10.17863 -10.17837 -10.17728 -10.17625 -10.17038 -10.16162 -10.15963 -10.15835 -10.15647 -10.15619 -10.15548 -1.11436 -1.04794 -1.02813 -0.88510 -0.87225 -0.80690 -0.80242 -0.76076 -0.74701 -0.73352 -0.70977 -0.69103 -0.68696 -0.68054 -0.67344 -0.63089 -0.57818 -0.56570 -0.56045 -0.55388 -0.53577 -0.51316 -0.49920 -0.49235 -0.48169 -0.47459 -0.46826 -0.46229 -0.45855 -0.45186 -0.43970 -0.43019 -0.42808 -0.42605 -0.42148 -0.41464 -0.40330 -0.40021 -0.39746 -0.39449 -0.39154 -0.38383 -0.38144 -0.37921 -0.37779 -0.36881 -0.36379 -0.36232 -0.35689 -0.35194 -0.34183 -0.32812 -0.31995 -0.31906 -0.29454 -0.28283 -0.26926 -0.26434 -0.26170 -0.22734 -0.06004 -0.01681 0.00076 0.00376 0.01061 0.01519 0.01730 0.02060 0.02534 0.02839 0.03121 0.03766 0.04167 0.04424 0.04486 0.05036 0.05194 0.05566 0.05685 0.05993 0.06157 0.06770 0.07147 0.07169 0.07688 0.07949 0.08080 0.08320 0.08606 0.09175 0.09431 0.09606 0.09844 0.10094 0.10555 0.10825 0.11460 0.11551 0.12026 0.12411 0.12826 0.12973 0.13242 0.13313 0.13637 0.13714 0.13953 0.14356 0.14582 0.14866 0.15005 0.15352 0.15565 0.16374 0.16457 0.16757 0.17114 0.17148 0.17835 0.17986 0.18294 0.18532 0.18974 0.19245 0.19516 0.19644 0.20066 0.20252 0.20368 0.20789 0.20913 0.21015 0.21444 0.21572 0.21875 0.22074 0.22605 0.22793 0.22985 0.23279 0.23417 0.23941 0.24026 0.24159 0.24333 0.24490 0.25071 0.25085 0.25569 0.25641 0.26021 0.26321 0.26557 0.26749 0.26887 0.27433 0.27504 0.27938 0.28070 0.28359 0.28567 0.29137 0.29510 0.29577 0.30259 0.30359 0.30427 0.30724 0.31104 0.31697 0.32106 0.32337 0.32969 0.33357 0.33560 0.33810 0.34733 0.34910 0.35335 0.36026 0.36544 0.36818 0.37099 0.37372 0.37872 0.38287 0.38689 0.39667 0.39927 0.40366 0.40650 0.41020 0.42052 0.42905 0.43363 0.44097 0.44664 0.45430 0.45966 0.46372 0.46699 0.47729 0.48207 0.48619 0.49190 0.49961 0.50273 0.51332 0.51915 0.52289 0.52949 0.53634 0.54564 0.54992 0.55208 0.56313 0.56547 0.57263 0.57558 0.57802 0.58077 0.58236 0.59324 0.60346 0.61121 0.61481 0.61820 0.62290 0.62644 0.62835 0.63183 0.63908 0.64154 0.64898 0.65089 0.65631 0.65913 0.66316 0.66721 0.66767 0.67474 0.67835 0.68239 0.68910 0.68999 0.69558 0.69768 0.69929 0.70481 0.71027 0.71708 0.71814 0.72480 0.72694 0.72814 0.73371 0.73834 0.74048 0.74407 0.75124 0.75312 0.75535 0.76134 0.76379 0.76901 0.77332 0.77682 0.78700 0.79895 0.80409 0.81105 0.81592 0.82507 0.83037 0.83480 0.83950 0.84382 0.84688 0.85820 0.87576 0.88577 0.89146 0.89926 0.91180 0.92729 0.93619 0.94525 0.94939 0.96369 0.96838 0.98108 0.98765 1.00418 1.00713 1.01466 1.03360 1.03669 1.05438 1.07427 1.08731 1.09305 1.09509 1.10408 1.10868 1.13264 1.13845 1.14672 1.15316 1.16277 1.16780 1.17219 1.17758 1.20110 1.20596 1.22964 1.23641 1.24997 1.26430 1.27452 1.28430 1.29954 1.31857 1.32835 1.33145 1.34609 1.35089 1.36461 1.38031 1.39221 1.40601 1.41130 1.41727 1.42518 1.43032 1.44034 1.45528 1.45853 1.46060 1.46596 1.46729 1.47259 1.47632 1.47778 1.48132 1.49990 1.50119 1.50636 1.51224 1.51960 1.52411 1.52793 1.53719 1.54366 1.55747 1.56194 1.57464 1.57883 1.58412 1.58701 1.59697 1.60367 1.61104 1.61930 1.62322 1.62638 1.64109 1.64359 1.64655 1.65100 1.65377 1.66303 1.67540 1.67883 1.68228 1.69304 1.69575 1.70113 1.70332 1.71700 1.71778 1.71998 1.72891 1.73680 1.74418 1.74672 1.75155 1.76029 1.76825 1.77631 1.78426 1.78794 1.80028 1.80999 1.82086 1.82788 1.83054 1.83390 1.84912 1.85612 1.86415 1.87358 1.87977 1.89075 1.89846 1.90410 1.91222 1.91773 1.93225 1.94183 1.94930 1.96599 1.97366 1.98458 1.99829 2.01126 2.01541 2.03124 2.03962 2.05047 2.05679 2.06480 2.07979 2.08563 2.09739 2.10518 2.11272 2.12164 2.12810 2.13994 2.14788 2.15804 2.17420 2.17990 2.18299 2.18932 2.19499 2.21300 2.22020 2.23553 2.25089 2.25379 2.28114 2.28711 2.29925 2.31094 2.32587 2.34179 2.35221 2.37086 2.38028 2.39522 2.39779 2.42457 2.43113 2.43853 2.45067 2.45800 2.46957 2.47515 2.48193 2.48952 2.50361 2.51038 2.51847 2.52121 2.53213 2.53804 2.54201 2.54944 2.55201 2.55615 2.56062 2.56792 2.57345 2.58181 2.59178 2.59713 2.60518 2.60965 2.61888 2.63117 2.63716 2.64733 2.66028 2.66389 2.66805 2.67657 2.68262 2.69326 2.70495 2.72618 2.72935 2.73585 2.74537 2.75666 2.75701 2.76408 2.77618 2.78496 2.78596 2.79676 2.82322 2.83315 2.83694 2.85314 2.85858 2.87182 2.88289 2.88498 2.88868 2.89892 2.90474 2.92746 2.92961 2.93192 2.95115 2.95564 2.96631 2.97822 2.98731 3.00512 3.01817 3.04702 3.06093 3.06952 3.08338 3.09525 3.10615 3.12313 3.13043 3.14140 3.16546 3.16841 3.16908 3.19451 3.21092 3.21778 3.22923 3.25820 3.26630 3.29486 3.30894 3.34084 3.35422 3.36231 3.37640 3.45555 3.49592 3.53022 3.55224 3.58576 3.62561 3.65626 3.66936 3.68512 3.70122 3.76653 3.76803 3.78728 3.79954 3.80780 3.81507 3.82866 3.83446 3.83981 3.84393 3.85197 3.85592 3.86801 3.88738 3.92787 3.99001 4.04911 4.08310 4.15155 4.19970 4.21162 4.26838 4.28100 4.30309 4.31387 4.40707 4.45028 4.53800 4.57324 4.59716 5.07778 5.09404 5.11881 5.22042 5.29762 5.40617 5.66260 5.73893 5.89789 23.65206 23.69821 23.77688 23.80749 23.83320 23.86955 23.88004 23.89040 23.91167 23.94007 23.95224 23.97455 23.98601 23.99497 23.99674 24.01790 24.20304 24.24807 24.27422 49.93275 50.02387 50.02945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.119286 -0.319458 -0.413494 0.333407 0.570399 -0.132352 -0.573068 -0.581480 -0.248996 -0.511570 0.180872 -0.598602 -0.644528 -0.768201 0.009232 0.135720 1.179518 -0.292655 -0.559146 -0.886041 0.044493 -0.487857 0.164103 0.183614 0.159881 0.159297 0.154496 0.159476 0.148903 0.160517 0.130542 0.224168 0.158164 0.156802 0.148286 0.150359 0.161119 0.161917 0.221443 0.233647 0.185677 0.175998 0.196609 0.185640 0.189870 0.160488 0.156058 0.157446 -0.00000 -2.4622 4.8318 3.8044 6.6244 -128.5779 -138.3884 -139.5312 22.9002 5.5918 -4.0881 6.9213 -2.8892 -4.0320 22.9002 5.5918 -4.0881 -28.1901 41.1521 11.8007 -52.9553 70.5938 43.5287 -7.1538 2.6209 11.9987 -32.3950 -10206.2317 -2084.3795 -1411.3000 428.5684 282.9336 158.6940 -22.6015 -14.4080 -23.3080 -2234.1606 -2050.8114 -612.4887 -118.5973 61.9442 30.4025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Allethrin CONF186 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6491094 RMSD=1.784e-09 PG=C01 [X(C19H26O3)] 0 0.5329184047 -0.4570026468 0.4372645527 0 -0.8340224041 0.4681558465 1.9743493459 0 3.9037259496 2.6941931939 0.0424726352 0 -2.9020581037 -1.6007213874 0.7617202567 0 -3.175954039 -0.2175825176 0.2251506413 0 -1.7533737578 -0.7916479145 0.140729923 0 -2.9565698651 -1.808170207 2.2629396301 0 -3.3451023296 -2.8215809598 -0.0229899765 0 -3.9269690401 0.0444484081 -1.0221838219 0 -0.6876193775 -0.1898762595 0.9608111864 0 -4.7935996206 1.0461090798 -1.2435943295 0 1.684975234 0.0891317367 1.1380225463 0 -5.4861532035 1.1867661654 -2.5756785238 0 -5.1674899816 2.1043295481 -0.2387579862 0 1.8990492086 1.5805622706 0.8723620565 0 2.9120270915 -0.5975358895 0.5847684303 0 3.8312431793 0.2918556228 0.154614954 0 3.3076696266 1.6590772713 0.3103216082 0 2.9979547212 -2.0815491024 0.5740701946 0 5.181309357 0.0186922861 -0.431695575 0 5.1825873703 -0.3143720611 -1.9059800987 0 4.1149556142 -0.4733408461 -2.6856534838 0 -3.271247889 0.5312140282 1.0028398933 0 -1.4222826112 -1.1368376115 -0.8310325042 0 -2.67400107 -0.9142447641 2.8184862595 0 -3.9754680938 -2.0834900061 2.5547752686 0 -2.2907433442 -2.624087186 2.5645909654 0 -4.3983868716 -3.0391380603 0.183895063 0 -3.2323621056 -2.6973976127 -1.1008186493 0 -2.7570189012 -3.6947849133 0.2772545682 0 -3.7458859946 -0.6516089529 -1.83735639 0 1.5674762273 -0.1314597796 2.2015995059 0 -6.5756569685 1.1483210953 -2.453319308 0 -5.2588847778 2.1588614144 -3.0305591469 0 -5.1931615112 0.4031338931 -3.2787531724 0 -4.6620096474 1.9985871098 0.72147328 0 -4.9374126926 3.1009292242 -0.6346064118 0 -6.2485640765 2.0861597609 -0.0545847411 0 1.8038365363 2.2020989076 1.7640995205 0 1.1914775457 1.9518862745 0.1263767719 0 2.7820365211 -2.4830471523 1.5704660804 0 3.9761530339 -2.4367264892 0.2483048358 0 2.2386417299 -2.492080335 -0.1003978107 0 5.8173986988 0.8976508025 -0.2763909329 0 5.6677383972 -0.8021685541 0.1086206522 0 6.1756345354 -0.4338093539 -2.3357039252 0 4.2237308451 -0.7163080171 -3.7377769562 0 3.1019069429 -0.3654999476 -2.3100474959 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5329,-.457,.4373;-.834,.4682,1.9743;3.9037,2.6942,.0425;-2.9021,-1.6007,.7617;-3.176,-.2176,.2252;-1.7534,-.7916,.1407;-2.9566,-1.8082,2.2629;-3.3451,-2.8216,-.023;-3.927,.0444,-1.0222;-.6876,-.1899,.9608;-4.7936,1.0461,-1.2436;1.685,.0891,1.138;-5.4862,1.1868,-2.5757;-5.1675,2.1043,-.2388;1.899,1.5806,.8724;2.912,-.5975,.5848;3.8312,.2919,.1546;3.3077,1.6591,.3103;2.998,-2.0815,.5741;5.1813,.0187,-.4317;5.1826,-.3144,-1.906;4.115,-.4733,-2.6857;-3.2712,.5312,1.0028;-1.4223,-1.1368,-.831;-2.674,-.9142,2.8185;-3.9755,-2.0835,2.5548;-2.2907,-2.6241,2.5646;-4.3984,-3.0391,.1839;-3.2324,-2.6974,-1.1008;-2.757,-3.6948,.2773;-3.7459,-.6516,-1.8374;1.5675,-.1315,2.2016;-6.5757,1.1483,-2.4533;-5.2589,2.1589,-3.0306;-5.1932,.4031,-3.2788;-4.662,1.9986,.7215;-4.9374,3.1009,-.6346;-6.2486,2.0862,-.0546;1.8038,2.2021,1.7641;1.1915,1.9519,.1264;2.782,-2.483,1.5705;3.9762,-2.4367,.2483;2.2386,-2.4921,-.1004;5.8174,.8977,-.2764;5.6677,-.8022,.1086;6.1756,-.4338,-2.3357;4.2237,-.7163,-3.7378;3.1019,-.3655,-2.31; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Allethrin CONF186 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1224 A 1092 A 1092 1562 1224 82 82 1774.1585583557 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478980587 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255455 0.000000 4.631224 5.579754 0.000000 3.634890 3.166622 8.079747 0.000000 3.722640 3.002429 7.657263 1.508641 0.000000 2.329603 2.407171 6.645564 1.536133 1.536363 0.000000 4.163565 3.125724 8.500906 1.516465 2.594356 2.642872 0.000000 4.565316 4.595351 9.108982 1.517418 2.621258 2.584769 2.530501 0.000000 4.719326 4.327246 8.335132 2.634263 1.479367 2.603064 3.894343 3.090482 0.000000 1.354684 1.217251 5.499241 2.633222 2.594952 1.473260 3.076126 3.867292 3.805334 0.000000 5.784153 5.134924 8.945033 3.821639 2.524065 3.812700 4.880304 4.306628 1.342906 4.821425 0.000000 1.454840 2.681129 3.592969 4.902865 4.955405 3.686816 5.138982 5.926371 6.013519 2.395507 6.968489 0.000000 6.928855 6.546868 9.863918 5.058247 3.892796 5.022613 6.227412 5.212213 2.479776 6.117829 1.507933 8.149936 0.000000 6.285864 5.133600 9.094723 4.456517 3.093978 4.492982 5.143376 5.256638 2.528984 5.174127 1.506426 7.274120 2.530744 0.000000 2.491444 3.149842 2.438774 5.760507 5.422902 4.416204 6.082290 6.905190 6.315967 3.135782 7.039493 1.529957 8.159980 7.172510 0.000000 2.387816 4.135157 3.480378 5.902650 6.110418 4.690503 6.222726 6.668389 7.054524 3.642122 8.088335 1.511046 9.148857 8.559023 2.419286 0.000000 3.394057 5.010710 2.406046 7.020525 7.026045 5.688771 7.411447 7.824638 7.850855 4.615424 8.769937 2.369526 9.750346 9.187873 2.430905 1.349447 0.000000 3.491870 4.619621 1.224129 7.027856 6.750295 5.625742 7.421268 8.027875 7.531440 4.450180 8.271696 2.404778 9.267329 8.504591 1.518639 2.307413 1.472301 0.000000 2.955380 4.811011 4.889860 5.922547 6.458581 4.942343 6.195432 6.413930 7.417713 4.160703 8.590371 2.598810 9.622000 9.211773 3.835053 1.486537 2.550169 3.762682 0.000000 4.752780 6.494250 3.002559 8.329920 8.386365 7.005295 8.764905 8.996326 9.127435 6.035470 10.060496 3.833188 10.943300 10.558634 3.861766 2.561753 1.497016 2.598457 3.192118 0.000000 5.208700 7.202007 3.805709 8.610041 8.626488 7.247370 9.265916 9.085881 9.159359 6.534012 10.090291 4.654252 10.794625 10.758896 4.700169 3.382226 2.537655 3.510244 3.747824 1.511439 0.000000 4.752249 6.862538 4.185757 7.898978 7.854652 6.521277 8.733660 8.261748 8.228474 6.036703 9.151536 4.565269 9.744195 9.939591 4.667787 3.486850 2.955189 3.764941 3.802607 2.541561 1.331540 0.000000 3.970910 2.624476 7.555199 2.177060 1.083779 2.190237 2.675741 3.506995 2.183491 2.682699 2.762090 4.977736 4.259266 2.758984 5.277322 6.299345 7.156966 6.710724 6.805386 8.588731 8.980177 8.316857 0.000000 2.427666 3.285152 6.618623 2.223013 2.244085 1.083097 3.518151 2.681143 2.775866 2.155730 4.037480 3.877529 4.995795 4.988239 4.617040 4.591468 5.532829 5.611798 4.733423 6.715813 6.742126 5.877147 3.092597 0.000000 4.020400 2.451351 7.999598 2.180263 2.731791 2.834248 1.089761 3.487448 4.152080 2.814494 4.983591 4.778221 6.435795 4.967496 5.560958 6.024410 7.132257 6.978056 6.210562 8.552190 9.187296 8.750993 2.396378 3.864626 0.000000 5.239739 4.088578 9.550896 2.144836 3.089981 3.526212 1.095045 2.754453 4.162344 4.115391 4.989122 6.226403 6.268836 5.173256 7.125009 7.316186 8.505750 8.490493 7.249264 9.858233 10.339154 9.772903 3.121075 4.344951 1.769320 0.000000 4.146666 3.468773 8.544977 2.161325 3.471000 3.085726 1.095463 2.801116 4.760596 3.326785 5.851231 5.020258 7.152316 6.204221 6.172283 5.924139 7.196487 7.400639 5.676870 8.473110 9.009521 8.557088 3.654638 3.807413 1.770568 1.769361 0.000000 5.572198 5.311453 10.090400 2.154513 3.075259 3.471191 2.813635 1.095236 3.344453 4.742540 4.345476 6.906788 5.163017 5.217798 7.840492 7.717789 8.878242 9.026213 7.468272 10.074714 10.177770 9.343159 3.832561 3.675054 3.798651 2.590984 3.206578 0.000000 4.643534 5.022890 9.016658 2.186516 2.812625 2.713067 3.490223 1.090801 2.829555 4.124766 4.058533 6.079257 4.726681 5.248281 6.966044 6.708513 7.772147 7.983872 6.480846 8.866495 8.782851 7.838444 3.853677 2.405103 4.341930 3.780536 3.785135 1.768301 0.000000 4.618715 4.889593 9.232534 2.154262 3.502736 3.074760 2.746285 1.094748 4.127855 4.127233 5.379286 5.898327 6.278291 6.301299 7.061332 6.467271 7.701528 8.089832 5.984175 8.792587 8.901183 8.147427 4.318561 3.090779 3.767778 3.044337 2.568212 1.769937 1.766301 0.000000 4.849736 4.925639 8.558312 2.892760 2.183377 2.811146 4.332791 2.856804 1.087103 4.170843 2.081467 6.236652 2.636906 3.488792 6.647590 7.085014 7.891195 7.726865 7.303362 9.062009 8.935104 7.908490 3.113048 2.578229 4.784850 4.625345 5.038378 3.195545 2.234154 3.835408 0.000000 2.071030 2.485634 4.254904 4.920236 5.139445 3.963720 4.825154 6.026523 6.372806 2.574573 7.329346 1.092549 8.620545 7.504257 2.192677 2.153877 3.081231 3.132288 2.915128 4.473989 5.474915 5.521936 5.028858 4.375648 4.356998 5.887222 4.607691 6.936660 6.366196 5.924664 6.694441 0.000000 7.839922 7.282393 10.882838 5.602592 4.538488 5.809216 6.639407 5.665960 3.206592 6.936573 2.156295 9.069601 1.097027 2.793057 9.114145 10.114057 10.762826 10.275151 10.547568 11.982874 11.861508 10.815404 4.821304 5.866092 6.875248 6.502815 7.600722 5.406498 5.272232 6.744902 3.409804 9.466611 0.000000 7.239719 6.891081 9.679026 5.836992 4.537150 5.572359 7.004222 6.124773 3.205981 6.507232 2.155911 8.359309 1.097058 2.793829 8.173325 9.350514 9.811293 9.208535 9.957401 10.969598 10.789157 9.742501 4.782075 5.515348 7.094853 7.130264 7.936760 6.171902 5.604814 7.173991 3.407586 8.900576 1.757352 0.000000 6.880161 6.826522 9.951525 5.058658 4.090447 4.995249 6.372014 4.941063 2.612279 6.214940 2.171391 8.180175 1.092812 3.483719 8.301659 9.034502 9.656101 9.312517 9.386814 10.764905 10.490733 9.368085 4.694912 4.752092 6.727405 6.457254 7.192550 4.946801 4.266313 5.947514 2.298850 8.719305 1.774243 1.774401 0.000000 5.753084 4.308759 8.620716 4.006753 2.714057 4.072203 4.447026 5.051979 2.720162 4.543394 2.187698 6.641065 3.494206 1.090292 6.576093 8.007782 8.681567 7.987497 8.680109 10.106469 10.448415 9.734170 2.041218 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5.397023 5.318933 5.556470 7.238218 6.379533 8.272556 7.587893 7.601668 7.205106 2.385952 9.439967 8.536548 8.810484 6.552530 7.211527 8.256041 0.000000 2.516565 3.117549 2.813246 5.457263 4.877582 4.024840 5.992430 6.587022 5.581757 2.968911 6.206320 2.176424 7.244119 6.371266 1.093176 3.109657 3.118471 2.144258 4.442116 4.468494 5.019498 4.726094 4.764705 4.157955 5.513990 6.991331 6.245821 7.494012 6.533927 6.891900 5.917093 2.964499 8.223681 7.184446 7.399808 5.883845 6.281934 7.443453 1.766275 0.000000 3.232265 4.684934 5.513326 5.808743 6.514588 5.047269 5.819500 6.339995 7.623701 4.203430 8.818398 2.829603 9.950930 9.354800 4.216626 2.131584 3.287180 4.361359 1.095731 4.002982 4.748839 4.891845 6.786031 5.025512 5.812662 6.840496 5.171196 7.334187 6.584429 5.815655 7.588227 2.720928 10.814070 10.362102 9.769788 8.730387 9.779214 10.250375 4.790090 4.927870 0.000000 3.976289 5.878381 5.135557 6.947826 7.488509 5.961991 7.246826 7.336382 8.380317 5.225588 9.553244 3.524351 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8.624796 6.817274 9.520468 5.555847 9.962631 10.411252 5.650941 4.518747 4.039945 4.782126 4.685983 3.519568 2.106285 1.085278 8.955695 6.364234 9.518533 10.425558 9.262712 9.752741 8.153011 8.586191 8.193325 6.532529 11.034195 9.934121 9.494299 10.305918 10.398438 11.449397 6.681589 5.589768 5.777309 4.348561 4.508267 4.138337 4.109417 2.419823 0.000000 3.762419 5.877293 3.941952 6.856320 6.772049 5.455425 7.726490 7.268211 7.157636 5.008979 8.091291 3.755472 8.731258 8.875428 3.919408 2.910301 2.653038 3.317768 3.357643 2.828378 2.120169 1.085807 7.238537 4.821902 7.743649 8.758266 7.612095 8.344010 6.857328 7.218399 6.870048 4.771186 9.796296 8.763240 8.386737 8.663569 8.913691 9.926180 4.987607 3.867322 4.432235 3.405797 3.185926 3.620111 3.553045 3.074594 1.849315 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5959,.6011,-.1141;-.7559,.6783,-1.918;4.0263,-2.1701,-1.5289;-2.8606,1.6722,.2291;-3.1074,.2225,-.1077;-1.6958,.6731,.2981;-2.9215,2.6872,-.8959;-3.3252,2.2327,1.5605;-3.8513,-.7082,.7693;-.6202,.6546,-.7085;-4.6985,-1.675,.381;1.7569,.5629,-.99;-5.386,-2.5521,1.3969;-5.054,-1.9908,-1.0484;1.9995,-.8159,-1.6072;2.9717,.8396,-.1351;3.9083,-.1224,-.2712;3.4103,-1.1736,-1.1737;3.0296,2.0617,.7092;5.2539,-.204,.3797;5.2514,-.758,1.786;4.1822,-1.0828,2.5101;-3.1898,.0394,-1.1727;-1.3696,.4173,1.2988;-2.623,2.2654,-1.8554;-3.9459,3.0621,-.9917;-2.2717,3.5424,-.6803;-4.3828,2.5115,1.5021;-3.2084,1.5256,2.3828;-2.7543,3.1331,1.8088;-3.682,-.5883,1.8364;1.6335,1.3415,-1.7464;-6.4762,-2.4695,1.3073;-5.1397,-3.6077,1.2283;-5.1067,-2.2949,2.4216;-4.5522,-1.3549,-1.7782;-4.8045,-3.0334,-1.2795;-6.1355,-1.89,-1.2004;1.9146,-.8296,-2.695;1.3004,-1.5542,-1.2058;2.8045,2.9505,.1092;4.0015,2.1883,1.1873;2.2638,2.0091,1.4907;5.9062,-.8327,-.2372;5.7239,.7865,.3991;6.2427,-.8845,2.2176;4.2882,-1.472,3.5177;3.1708,-.9774,2.1296; 0.4537549 0.1191123 0.1132014 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= 1092 RedAO= T EigKep= 1.18D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 9.71D-07 NBFU= 1090 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= 1171 1171 1171 1171 1171 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.655892668921 -965.711888674907 -0.055996005986 -965.711935180625 -0.000046505718 -965.712099292015 -0.000164111390 -965.712120945107 -0.000021653091 -965.712124566567 -0.000003621461 -965.712124706712 -0.000000140144 -965.712124741037 -0.000000034326 -965.712124741525 -0.000000000487 -965.712124741593 -0.000000000068 -965.712124741656 -0.000000000063 -965.712124741572 0.000000000084 -965.712124742 12 9.610673331715e+02 -5.795622779812e+03 2.094731324143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321603134 LenY= 11320103734 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. PT12222.600S 2025-01-27T16:44:55.000 -19.17364 -19.11693 -19.11647 -10.30688 -10.26128 -10.24197 -10.20623 -10.19810 -10.18616 -10.18441 -10.18336 -10.17762 -10.17728 -10.17565 -10.17548 -10.16914 -10.16075 -10.15873 -10.15718 -10.15532 -10.15506 -10.15425 -1.11030 -1.04420 -1.02429 -0.88341 -0.87007 -0.80585 -0.80116 -0.75952 -0.74551 -0.73242 -0.70852 -0.69026 -0.68633 -0.67921 -0.67216 -0.62952 -0.57659 -0.56484 -0.55919 -0.55254 -0.53485 -0.51197 -0.49806 -0.49098 -0.48055 -0.47380 -0.46731 -0.46136 -0.45734 -0.45100 -0.43859 -0.42988 -0.42752 -0.42545 -0.42070 -0.41411 -0.40256 -0.39912 -0.39686 -0.39386 -0.39051 -0.38325 -0.38044 -0.37899 -0.37727 -0.36833 -0.36315 -0.36140 -0.35618 -0.35140 -0.34092 -0.32754 -0.31963 -0.31822 -0.29359 -0.28247 -0.26881 -0.26421 -0.26103 -0.22733 -0.05926 -0.01591 -0.00001 0.00272 0.00945 0.01462 0.01627 0.01940 0.02433 0.02739 0.03025 0.03672 0.04064 0.04298 0.04383 0.04911 0.05097 0.05486 0.05561 0.05908 0.05996 0.06618 0.07008 0.07030 0.07513 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1.51541 1.52421 1.53189 1.53379 1.53791 1.54241 1.54696 1.55395 1.55854 1.56233 1.56871 1.57442 1.57698 1.58874 1.59012 1.59501 1.60084 1.61150 1.61529 1.61658 1.62599 1.63067 1.64053 1.65111 1.65448 1.65799 1.66589 1.67001 1.67442 1.68483 1.68637 1.69187 1.70329 1.70984 1.71727 1.72128 1.73548 1.74280 1.75334 1.75731 1.75793 1.77942 1.78196 1.78695 1.79451 1.80263 1.81845 1.82214 1.83192 1.84339 1.84679 1.85399 1.86165 1.86415 1.87117 1.88288 1.88830 1.89908 1.90913 1.91015 1.92296 1.92623 1.93623 1.94603 1.95571 1.96055 1.97396 1.97822 1.99274 1.99483 1.99779 2.00341 2.01858 2.02661 2.02741 2.03419 2.04500 2.04875 2.05726 2.06552 2.07812 2.09105 2.09744 2.10060 2.12181 2.13046 2.13664 2.14594 2.14902 2.15817 2.16020 2.16650 2.18099 2.19089 2.19227 2.20131 2.20760 2.21679 2.22713 2.23571 2.24114 2.24429 2.26544 2.27219 2.27500 2.28967 2.29287 2.30960 2.31812 2.32688 2.33589 2.34961 2.35828 2.37893 2.37965 2.38746 2.39929 2.41497 2.42610 2.43254 2.44412 2.46380 2.46930 2.47461 2.49535 2.51055 2.52278 2.53556 2.54144 2.55182 2.58629 2.59654 2.60365 2.62283 2.64056 2.65580 2.67653 2.69108 2.70394 2.70584 2.71705 2.75128 2.77271 2.78301 2.78854 2.80609 2.81219 2.81579 2.81867 2.82707 2.83123 2.84301 2.85082 2.85603 2.86707 2.88054 2.88125 2.88594 2.89573 2.89935 2.90292 2.91299 2.91849 2.92243 2.92525 2.93984 2.94990 2.95471 2.95589 2.96284 2.96330 2.97214 2.98010 2.98737 2.99118 2.99418 2.99883 3.00119 3.00515 3.01499 3.01669 3.02049 3.03000 3.03197 3.03824 3.04355 3.05351 3.05814 3.06521 3.07370 3.07778 3.09076 3.09341 3.09957 3.10442 3.11453 3.12280 3.13190 3.13522 3.14688 3.15634 3.16385 3.17669 3.18065 3.18527 3.19211 3.19968 3.20902 3.21698 3.22185 3.22232 3.22503 3.23735 3.23830 3.24507 3.25236 3.25893 3.26620 3.27063 3.27257 3.27516 3.28186 3.29369 3.29742 3.30003 3.30624 3.31555 3.31840 3.32299 3.33658 3.34273 3.34559 3.34935 3.36181 3.36545 3.37102 3.37880 3.38043 3.39190 3.39825 3.40108 3.41071 3.41878 3.42613 3.43116 3.44329 3.45354 3.47009 3.48191 3.49986 3.50632 3.51338 3.51859 3.52785 3.53266 3.54532 3.55197 3.56112 3.56497 3.57110 3.57813 3.58790 3.59077 3.60475 3.61989 3.63042 3.63572 3.64753 3.65117 3.65786 3.66825 3.67938 3.68796 3.69889 3.70132 3.70415 3.71362 3.72321 3.72970 3.73687 3.74356 3.75758 3.76372 3.77945 3.78577 3.79401 3.80532 3.81484 3.82015 3.83702 3.85040 3.86272 3.86611 3.88264 3.88858 3.90146 3.91182 3.92369 3.92954 3.94759 3.94808 3.95375 3.95839 3.97184 3.99614 4.00163 4.00255 4.00927 4.03038 4.03652 4.05320 4.06888 4.07670 4.08169 4.08935 4.12266 4.12509 4.13496 4.13568 4.16169 4.16527 4.17125 4.19341 4.19755 4.21649 4.23179 4.25328 4.25559 4.26468 4.28326 4.29137 4.29496 4.30920 4.31157 4.32251 4.33179 4.33473 4.34004 4.34877 4.35508 4.36314 4.36754 4.36815 4.37121 4.37656 4.38303 4.38610 4.39190 4.40131 4.40289 4.40602 4.41296 4.42142 4.42655 4.43574 4.44723 4.45969 4.46170 4.46643 4.46970 4.47339 4.50197 4.50402 4.50968 4.51624 4.52172 4.52550 4.53118 4.54217 4.54721 4.55450 4.56533 4.56788 4.57021 4.58355 4.59114 4.59494 4.60741 4.62058 4.63631 4.64613 4.65485 4.65997 4.67138 4.67406 4.68300 4.70023 4.71463 4.72669 4.73286 4.75575 4.75894 4.76574 4.77822 4.78699 4.79351 4.79606 4.81162 4.81984 4.83387 4.85199 4.86749 4.88821 4.90009 4.92512 4.94909 4.97581 4.98362 4.99580 5.02897 5.08403 5.10970 5.11634 5.11975 5.12811 5.19071 5.22665 5.23661 5.29024 5.31587 5.33009 5.36983 5.38881 5.40426 5.41872 5.45076 5.47101 5.48039 5.49926 5.53643 5.55142 5.55545 5.56677 5.57740 5.59183 5.60576 5.61511 5.64860 5.68345 5.69368 5.69952 5.72255 5.73064 5.74216 5.75093 5.75684 5.76243 5.76574 5.77936 5.79222 5.79850 5.81580 5.81752 5.82342 5.83296 5.84753 5.86018 5.86520 5.88058 5.89341 5.91139 5.93057 6.01431 6.02643 6.12651 6.12698 6.16400 6.18412 6.30818 6.34992 6.44960 6.59388 6.64157 6.69841 6.94868 7.08794 7.10793 7.13373 7.14109 7.17474 7.18791 7.19377 7.20155 7.22796 7.22885 7.23544 7.26099 7.27462 7.28674 7.29101 7.30183 7.30541 7.31101 7.33892 7.35140 7.36654 7.37024 7.37724 7.39830 7.40856 7.43126 7.43883 7.44987 7.46082 7.47395 7.48460 7.49090 7.49301 7.50530 7.56846 7.57526 7.58925 7.60562 7.62089 7.64589 7.65356 7.67707 7.68564 7.69956 7.71441 7.71948 7.74414 7.75195 7.78164 7.78884 7.79052 7.81232 7.82815 7.83744 7.85286 7.88213 7.92257 7.93043 7.94385 7.96951 7.99507 8.02347 8.03292 8.05153 8.05685 8.06408 8.08942 8.10497 8.10977 8.11372 8.13128 8.13905 8.14151 8.15747 8.16668 8.18846 8.21463 8.23891 8.28191 8.31216 8.33795 8.40560 8.41481 8.44247 8.45836 8.48717 8.60929 8.61907 8.62535 8.65132 8.70399 8.74308 8.75973 8.87058 9.03734 9.32167 14.40577 14.43804 14.45553 14.46223 14.47515 14.49444 14.60146 14.67348 14.69696 14.80632 14.81226 14.98545 15.04451 15.08799 15.24352 24.15540 24.23875 24.25904 24.33706 24.44724 24.45079 24.45198 24.52270 24.53162 24.56731 24.59652 24.66630 24.67471 24.76605 25.11124 25.16024 25.67578 25.72603 25.77130 50.26118 50.42406 50.50237 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.490640 -0.788109 -0.877735 0.443710 0.057863 -0.145601 -0.555254 -0.491819 -0.566472 0.374028 0.445061 0.154977 -0.568789 -0.554900 0.025973 0.161880 0.662589 0.025817 -0.498580 -0.311102 -0.266606 -0.455197 0.144624 0.133511 0.167409 0.146884 0.151852 0.154029 0.160095 0.149980 0.146402 0.160488 0.167161 0.164928 0.139350 0.162442 0.163660 0.165037 0.172987 0.207294 0.174672 0.153072 0.188992 0.160230 0.172664 0.147132 0.166615 0.197395 -0.00000 -2.3962 4.8137 3.8291 6.6012 -128.3871 -138.1943 -139.4788 22.7237 5.6007 -3.9955 6.9663 -2.8409 -4.1254 22.7237 5.6007 -3.9955 -26.6114 40.4577 10.8718 -51.6965 70.7668 42.2195 -6.7925 2.7941 11.8239 -32.1875 -10194.5075 -2082.7455 -1412.0055 422.6736 277.0020 156.6810 -21.8197 -15.4559 -22.3245 -2231.6514 -2052.4384 -612.6422 -116.0660 61.1076 30.5653 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin CONF186 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7121247 RMSD=1.065e-09 Dipole=-0.8973457,-2.4305976,-0.1786664 Quadrupole=5.8114099,-5.7892701,-0.0221398,-16.105665,6.0790908,-1.3931744 PG=C01 [X(C19H26O3)] 0 0.5329184047 -0.4570026468 0.4372645527 0 -0.8340224041 0.4681558465 1.9743493459 0 3.9037259496 2.6941931939 0.0424726352 0 -2.9020581037 -1.6007213874 0.7617202567 0 -3.175954039 -0.2175825176 0.2251506413 0 -1.7533737578 -0.7916479145 0.140729923 0 -2.9565698651 -1.808170207 2.2629396301 0 -3.3451023296 -2.8215809598 -0.0229899765 0 -3.9269690401 0.0444484081 -1.0221838219 0 -0.6876193775 -0.1898762595 0.9608111864 0 -4.7935996206 1.0461090798 -1.2435943295 0 1.684975234 0.0891317367 1.1380225463 0 -5.4861532035 1.1867661654 -2.5756785238 0 -5.1674899816 2.1043295481 -0.2387579862 0 1.8990492086 1.5805622706 0.8723620565 0 2.9120270915 -0.5975358895 0.5847684303 0 3.8312431793 0.2918556228 0.154614954 0 3.3076696266 1.6590772713 0.3103216082 0 2.9979547212 -2.0815491024 0.5740701946 0 5.181309357 0.0186922861 -0.431695575 0 5.1825873703 -0.3143720611 -1.9059800987 0 4.1149556142 -0.4733408461 -2.6856534838 0 -3.271247889 0.5312140282 1.0028398933 0 -1.4222826112 -1.1368376115 -0.8310325042 0 -2.67400107 -0.9142447641 2.8184862595 0 -3.9754680938 -2.0834900061 2.5547752686 0 -2.2907433442 -2.624087186 2.5645909654 0 -4.3983868716 -3.0391380603 0.183895063 0 -3.2323621056 -2.6973976127 -1.1008186493 0 -2.7570189012 -3.6947849133 0.2772545682 0 -3.7458859946 -0.6516089529 -1.83735639 0 1.5674762273 -0.1314597796 2.2015995059 0 -6.5756569685 1.1483210953 -2.453319308 0 -5.2588847778 2.1588614144 -3.0305591469 0 -5.1931615112 0.4031338931 -3.2787531724 0 -4.6620096474 1.9985871098 0.72147328 0 -4.9374126926 3.1009292242 -0.6346064118 0 -6.2485640765 2.0861597609 -0.0545847411 0 1.8038365363 2.2020989076 1.7640995205 0 1.1914775457 1.9518862745 0.1263767719 0 2.7820365211 -2.4830471523 1.5704660804 0 3.9761530339 -2.4367264892 0.2483048358 0 2.2386417299 -2.492080335 -0.1003978107 0 5.8173986988 0.8976508025 -0.2763909329 0 5.6677383972 -0.8021685541 0.1086206522 0 6.1756345354 -0.4338093539 -2.3357039252 0 4.2237308451 -0.7163080171 -3.7377769562 0 3.1019069429 -0.3654999476 -2.3100474959