Gaussian 16 GINC-GASCONES APULGAR Optimization Allethrin_RR CONF71 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:-.1134,.7625,-.284;1.0647,.4858,-2.1601;-3.5316,-2.2793,-1.0258;3.4171,1.7161,-.4677;3.5061,.2316,-.4222;2.1864,.9066,-.0835;4.0242,2.5179,.659;3.498,2.4153,-1.8019;4.2492,-.4971,.6385;1.0303,.7069,-.9718;3.8454,-1.643,1.1927;-1.3304,.5233,-.9965;4.644,-2.3221,2.2623;2.5632,-2.3245,.8196;-1.5555,-.936,-1.36;-2.4653,.8755,-.0733;-3.3739,-.1195,.0249;-2.9223,-1.2563,-.8025;-2.4984,2.2179,.5552;-4.6128,-.0732,.787;-5.4352,-1.0945,1.0474;-6.6823,-.9621,1.8497;3.5077,-.245,-1.4004;1.9339,.9407,.9703;5.087,2.6922,.4773;3.5412,3.4935,.7403;3.9298,2.0234,1.6261;3.1552,1.8001,-2.6307;2.9141,3.3381,-1.8014;4.536,2.6866,-2.0069;5.1915,-.0641,.9634;-1.3649,1.1678,-1.8808;5.5336,-1.7554,2.5379;4.0437,-2.4669,3.1648;4.963,-3.3178,1.9428;2.7068,-3.4045,.7395;1.8032,-2.1707,1.5916;2.1487,-1.9756,-.1251;-.8212,-1.5901,-.8818;-1.5175,-1.13,-2.4317;-1.632,2.3677,1.2028;-3.392,2.3876,1.1509;-2.4491,2.9944,-.2128;-4.8771,.8991,1.1929;-5.2144,-2.0872,.6756;-7.5566,-1.2566,1.2638;-6.6597,-1.627,2.7168;-6.8394,.0561,2.2061; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710927/Gau-2566072.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710927/" 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_RR CONF71 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 21 21 22 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 22 45 46 47 48 1.3358 1.4304 1.2091 1.2114 1.4879 1.5224 1.5102 1.5085 1.5205 1.486 1.0881 1.4715 1.0841 1.0922 1.0917 1.0902 1.0876 1.092 1.0922 1.3354 1.0868 1.4977 1.4992 1.5206 1.5047 1.0947 1.0902 1.0935 1.0933 1.0924 1.0941 1.089 1.5105 1.0935 1.0898 1.351 1.4826 1.4768 1.4553 1.0921 1.0873 1.0932 1.3369 1.0863 1.4888 1.0828 1.093 1.0929 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 20 20 22 21 21 21 46 46 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 21 21 21 22 22 22 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 44 22 45 45 46 47 48 47 48 48 117.715 118.8725 119.0969 114.7708 120.8643 113.0931 122.7507 114.1816 119.5194 113.328 115.2209 123.7048 114.6336 119.1521 115.6336 114.0864 110.5936 110.6175 112.7171 107.4745 107.7141 107.5145 113.2583 111.262 109.395 108.0436 107.2818 107.3581 124.4587 116.8474 118.6861 122.5428 110.8655 126.5668 121.6194 123.0529 115.3158 113.9233 107.2736 109.314 105.0466 111.543 109.5116 112.3301 110.9 111.0914 107.9537 108.0066 106.305 110.8088 110.7661 113.3104 106.3801 107.6476 107.6161 104.4345 111.7218 113.6279 108.6257 110.9014 107.4625 112.2999 119.2637 128.3892 108.6992 125.9593 125.3209 124.4836 126.8382 108.6734 110.9671 113.0713 110.1408 107.8013 106.4675 108.1263 126.9709 115.552 117.471 123.5228 120.5376 115.9392 110.9304 110.8646 112.3375 106.1309 108.1555 108.1711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 18 18 17 17 44 44 20 20 20 45 45 45 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 20 20 20 20 21 21 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 21 21 21 21 22 22 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 21 44 22 45 22 45 46 47 48 46 47 48 1.196 -177.099 73.8668 -170.3245 -51.6643 -4.3286 -151.917 140.7023 -6.886 143.3074 -4.4246 2.1367 -145.5953 85.5466 -155.5001 -35.0962 154.3419 -86.7049 33.6991 -61.4677 57.4856 177.8895 27.1588 149.0974 -92.4529 -44.144 77.7946 -163.7557 174.0923 -63.9691 54.4806 -132.8851 8.9253 8.1425 149.953 141.7599 -39.2721 69.3713 -111.6607 -70.9571 108.011 -140.7976 40.9918 149.4591 -28.7514 7.0903 -171.1202 -179.8109 -1.1256 1.2387 179.924 2.2611 123.162 -118.8437 -176.5199 -55.619 62.3753 138.2321 -103.9441 17.108 -43.0063 74.8174 -164.1305 126.0081 8.7791 -113.0143 8.9026 -108.3264 129.8802 -109.6494 133.1215 11.3281 -128.2111 54.0781 -6.6548 175.6344 113.2565 -64.4543 170.6878 -8.5609 -69.9691 110.7822 47.9149 -131.3338 1.2677 -177.149 178.7196 0.3029 -62.4055 176.3239 55.2327 120.2969 -0.9737 -122.0648 -174.4554 4.7708 3.9739 -176.7999 -170.2598 8.8155 11.5783 -169.3464 179.4102 -0.3255 0.3504 -179.3852 120.593 -121.7539 -0.5938 -59.6602 57.9929 179.153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1787.6857639742 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= 1.28D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.69D-07 NBFU= 638 Berny optimization. local minimum Step number 22 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00094 0.00223 0.00272 0.00640 0.00763 0.00792 0.00913 0.00958 0.01067 0.01118 0.01303 0.01349 0.01393 0.01748 0.01771 0.01796 0.02023 0.02120 0.02188 0.02275 0.02502 0.02802 0.02912 0.02975 0.03174 0.04378 0.04492 0.04780 0.04895 0.05467 0.05530 0.05628 0.05694 0.05836 0.05908 0.06066 0.06911 0.07060 0.07091 0.07142 0.07351 0.07410 0.07431 0.07547 0.07599 0.08364 0.09327 0.09745 0.10179 0.12203 0.13713 0.14756 0.15897 0.15946 0.15971 0.15992 0.15997 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16006 0.16009 0.16021 0.16046 0.16086 0.16091 0.16144 0.16204 0.16275 0.18374 0.18827 0.21780 0.22030 0.22394 0.22585 0.23261 0.24618 0.24802 0.24983 0.24997 0.25112 0.25671 0.25726 0.27173 0.27745 0.28886 0.29670 0.30297 0.31149 0.31412 0.31640 0.31965 0.32573 0.32682 0.33698 0.34023 0.34281 0.34327 0.34358 0.34410 0.34427 0.34441 0.34466 0.34475 0.34488 0.34533 0.34559 0.34570 0.34573 0.34610 0.34687 0.34788 0.34794 0.34821 0.34860 0.35006 0.35028 0.35099 0.35199 0.35251 0.35285 0.35504 0.35748 0.36342 0.38026 0.38400 0.40806 0.54065 0.55513 0.58223 0.60909 0.96298 0.99477 -2.31819053e-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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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001450 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.572337e-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 21 21 22 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 22 45 46 47 48 1.355 1.4551 1.218 1.2227 1.4977 1.5407 1.5174 1.5159 1.535 1.4913 1.0875 1.4711 1.0826 1.0954 1.0946 1.092 1.0899 1.0952 1.0952 1.3407 1.0878 1.5058 1.5058 1.5257 1.5082 1.0929 1.0928 1.0969 1.0968 1.0968 1.0968 1.0907 1.5184 1.0936 1.091 1.3605 1.4874 1.4841 1.4588 1.0956 1.0895 1.096 1.3425 1.0878 1.4959 1.0846 1.0968 1.0968 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 20 20 22 21 21 21 46 46 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 21 21 21 22 22 22 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 44 22 45 45 46 47 48 47 48 48 117.0256 119.2326 118.9964 114.8447 119.8565 113.4582 123.3881 113.886 120.2239 111.6825 115.3706 122.5017 115.137 118.9475 116.7376 114.1413 110.2055 110.2316 112.4068 107.8072 108.0131 108.0292 112.391 110.7262 109.4258 108.2748 108.1167 107.7637 124.8555 116.5533 118.5735 122.4491 110.8395 126.7073 121.6561 123.2912 115.0526 113.1833 107.3565 107.8997 105.468 112.3173 110.5026 112.1426 110.7002 110.7153 108.3302 108.2629 106.4811 110.337 110.3163 113.1857 106.4176 108.1408 108.1827 104.3607 110.9904 113.8578 108.9957 110.5908 107.9592 112.1795 118.9079 128.9004 108.6449 125.8461 125.5057 124.1006 127.0807 108.8163 109.8322 113.1122 109.9552 108.4654 106.474 108.7723 126.7364 115.4478 117.815 123.9375 119.5569 116.5055 110.6912 110.6941 112.1604 106.2787 108.4042 108.397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 17 17 44 44 20 20 20 45 45 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 20 20 20 20 21 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 21 21 21 21 22 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 21 44 22 45 22 45 46 47 48 46 47 0.8562 -178.4528 78.0135 -166.0217 -46.9061 -5.1694 -153.7199 141.1058 -7.4447 142.7624 -3.8138 2.2655 -144.3108 85.8126 -155.3098 -34.7292 154.7449 -86.3776 34.203 -62.2251 56.6525 177.2331 30.5953 151.8272 -89.5306 -40.2802 80.9517 -160.4061 178.7149 -60.0531 58.5891 -133.7399 9.5796 6.1906 149.51 149.7639 -31.7938 76.4407 -105.1171 -62.1052 116.337 -133.981 46.7463 157.1194 -22.1534 12.8949 -166.3778 178.2911 -1.8578 -0.1222 179.7289 0.222 121.3353 -120.8159 -179.6406 -58.5274 59.3215 120.4499 -122.2503 -0.8808 -59.69 57.6098 178.9793 124.2271 6.9621 -115.097 7.1476 -110.1174 127.8235 -113.2787 129.4563 7.3973 -126.7337 54.4253 -5.7734 175.3857 115.8363 -63.0047 173.0079 -6.4703 -68.3592 112.1626 50.1749 -129.3033 1.6906 -177.6709 -179.6131 1.0253 -65.7395 172.9277 51.1111 115.6397 -5.6931 -127.5097 -176.2981 3.1603 3.0662 -177.4754 -177.7456 1.8979 2.9975 -177.3591 179.8149 -0.1269 0.1789 -179.7629 121.1686 -121.252 -0.0453 -58.888 58.6913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481827906 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:-.1134,.7625,-.284;1.0647,.4858,-2.1601;-3.5316,-2.2793,-1.0259;3.4172,1.7161,-.4677;3.5061,.2316,-.4222;2.1863,.9066,-.0835;4.0242,2.5179,.659;3.498,2.4153,-1.8019;4.2492,-.4971,.6385;1.0303,.7069,-.9718;3.8454,-1.643,1.1927;-1.3304,.5233,-.9965;4.644,-2.3221,2.2623;2.5632,-2.3245,.8196;-1.5555,-.936,-1.36;-2.4653,.8755,-.0733;-3.3739,-.1195,.0249;-2.9223,-1.2563,-.8025;-2.4984,2.2179,.5552;-4.6128,-.0732,.787;-5.4352,-1.0945,1.0474;-6.6823,-.9621,1.8497;3.5077,-.245,-1.4004;1.9339,.9407,.9703;5.087,2.6922,.4773;3.5412,3.4936,.7403;3.9298,2.0234,1.6261;3.1552,1.8001,-2.6307;2.9141,3.3381,-1.8014;4.536,2.6866,-2.0069;5.1915,-.0641,.9634;-1.3649,1.1678,-1.8808;5.5336,-1.7554,2.5379;4.0437,-2.4669,3.1648;4.963,-3.3178,1.9428;2.7068,-3.4045,.7395;1.8032,-2.1707,1.5916;2.1487,-1.9756,-.1251;-.8212,-1.5901,-.8818;-1.5175,-1.13,-2.4317;-1.632,2.3677,1.2028;-3.392,2.3876,1.1509;-2.4491,2.9944,-.2128;-4.8771,.8991,1.1929;-5.2144,-2.0872,.6756;-7.5566,-1.2566,1.2638;-6.6597,-1.627,2.7168;-6.8394,.0561,2.2061; 0.000000 2.232483 0.000000 4.635434 5.482555 0.000000 3.661680 3.148331 8.034950 0.000000 3.660837 3.007551 7.496568 1.487854 0.000000 2.312981 2.397393 6.613118 1.522427 1.520542 0.000000 4.592449 4.564589 9.107282 1.510232 2.581569 2.554463 0.000000 4.251835 3.126088 8.488684 1.508504 2.583056 2.636227 2.518635 0.000000 4.633579 4.351918 8.153982 2.610394 1.486014 2.597485 3.023435 3.873212 0.000000 1.335768 1.209148 5.452703 2.639983 2.580187 1.471527 3.860380 3.114026 3.795231 0.000000 4.862023 4.848217 7.729644 3.771407 2.497396 3.298677 4.198726 5.055465 1.335363 4.258123 0.000000 1.430359 2.663009 3.563843 4.923582 4.879195 3.653504 5.949038 5.248045 5.903081 2.367989 6.022816 0.000000 6.215432 6.344551 8.812182 5.026420 3.875914 4.686905 5.136133 6.346167 2.474522 5.717774 1.497676 7.376291 0.000000 4.232276 4.361434 6.368258 4.325848 2.994141 3.376047 5.060549 5.496554 2.492955 3.840378 1.499250 5.154479 2.532010 0.000000 2.474333 3.086589 2.412717 5.705896 5.278501 4.361902 6.865789 6.079864 6.154769 3.088113 6.015474 1.520646 7.312747 4.862360 0.000000 2.363978 4.119085 3.463698 5.955248 6.016094 4.651733 6.734033 6.396868 6.890193 3.613159 6.911580 1.504748 8.137649 6.026855 2.400975 0.000000 3.391733 4.984076 2.407029 7.051929 6.903382 5.655122 7.879671 7.548849 7.657017 4.590556 7.470090 2.373228 8.610646 6.382973 2.427136 1.350985 0.000000 3.497812 4.557885 1.211430 7.009748 6.609322 5.594096 8.039611 7.463298 7.354154 4.416628 7.066283 2.395642 8.232740 5.819213 1.510500 2.299000 1.476805 0.000000 2.917264 4.802907 4.877710 6.024240 6.399546 4.906532 6.530321 6.446053 7.273792 4.131161 7.453606 2.577502 8.633621 6.806116 3.808393 1.482611 2.551667 3.754123 0.000000 4.699988 6.421148 3.053198 8.321999 8.214077 6.924300 9.018203 8.870194 8.873357 5.962106 8.612174 3.782960 9.639603 7.520920 3.834160 2.500400 1.455284 2.604594 3.126292 0.000000 5.791580 7.418435 3.053740 9.410553 9.157736 7.960575 10.133125 10.011961 9.711373 7.008923 9.297873 4.862524 10.226044 8.095577 4.568621 3.735953 2.499045 3.124518 4.454140 1.336879 0.000000 7.118773 8.842507 4.464362 10.702380 10.506604 9.267216 11.320616 11.330462 11.008171 8.380374 10.570078 6.240995 11.415053 9.401901 6.048688 4.985764 3.871117 4.610652 5.412307 2.490434 1.488818 0.000000 3.920967 2.660767 7.336966 2.173512 1.088146 2.192376 3.484468 2.690454 2.184110 2.688364 2.965207 4.915364 4.361284 3.185108 5.110322 6.220388 7.028743 6.536493 6.779626 8.411699 9.310658 10.719751 0.000000 2.407607 3.280516 6.650197 2.206595 2.216690 1.084138 2.637003 3.507999 2.745568 2.154741 3.221606 3.833830 4.433945 3.328752 4.596558 4.521727 5.494537 5.617192 4.631258 6.627264 7.645330 8.867461 3.082722 0.000000 5.598902 5.291787 10.062625 2.152708 3.059899 3.452062 1.092226 2.792157 3.301478 4.743196 4.565877 6.932488 5.340967 5.626236 7.788622 7.787206 8.927291 9.021006 7.600606 10.091067 11.197351 12.399721 3.827159 3.640469 0.000000 4.675850 4.857114 9.298891 2.152644 3.463075 3.034209 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0.4669797 0.1190301 0.1073553 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= 655 655 655 655 655 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= 1.13D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.95D-07 NBFU= 638 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= 653 652 652 653 653 MxSgAt= 48 MxSgA2= 48. 1 8.10412047e-01 -7.14206568e-01 -2.17309355e+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 -0.002389882 0.003255460 0.012067308 0.001088266 -0.002313745 -0.015453087 -0.008395862 -0.015276594 -0.003617041 0.003810060 0.005210659 -0.001454676 0.006202549 -0.005660509 -0.002452780 -0.008537739 -0.000386013 0.003915787 0.001214975 0.002389230 0.003667516 0.000183350 0.001597358 -0.004180637 0.002365202 0.001024158 -0.000825662 0.010992044 0.000993263 0.006290403 0.000261393 -0.001150434 0.000999367 -0.008792448 0.000365940 -0.004650440 0.002332170 -0.001026054 0.002371217 -0.003139154 -0.001812430 -0.002103470 0.003092620 -0.002980584 -0.003822348 0.001936534 0.005765760 0.000359295 -0.004700823 -0.002633455 0.001999618 0.005357104 0.009204883 0.002882316 -0.001104341 0.002547384 0.001654649 0.001878116 0.002995449 -0.000361271 -0.001789353 -0.003243054 0.000193839 -0.002309622 0.000239193 0.001600906 -0.001534208 0.000250847 -0.000165050 -0.001001954 -0.000440229 -0.001173771 0.002041158 -0.000000523 -0.000740216 -0.001258727 0.001878997 -0.000479403 -0.000211376 -0.001089009 0.000966635 -0.001894756 -0.001777420 -0.000186760 -0.001401360 0.001717709 0.000493446 0.002256717 0.000528705 0.000185510 0.000500124 0.000780342 0.000274335 0.002288276 0.000224364 0.000337596 0.001486473 0.001241666 0.000209145 -0.001764898 -0.000281573 0.001758263 0.000325148 -0.002207354 -0.001000327 0.000768165 -0.001999354 0.000146931 -0.001184081 0.000412246 0.002019982 -0.000365162 0.001148207 -0.001008073 0.000616219 0.000804534 0.000712239 -0.000353401 -0.000501086 -0.000724442 0.002408435 -0.000752926 0.000465938 -0.001554792 -0.000118310 0.000819494 0.000720802 0.001172235 -0.001937340 -0.000005448 0.000952591 0.000252491 0.001523122 -0.000765614 -0.001320203 -0.001923359 -0.000881768 -0.001589590 0.000167312 -0.001710775 0.001977553 -0.000203585 0.002307634 0.000624807 0.015453087 0.003391073 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.655692911527 -965.655694257178 -0.000001345651 -965.655694265905 -0.000000008728 -965.655694270885 -0.000000004980 -965.655694271837 -0.000000000952 -965.655694272019 -0.000000000182 -965.655694271976 0.000000000043 -965.655694271968 0.000000000008 -965.655694271803 0.000000000165 -965.655694272 9 9.613286264025e+02 -5.787119376568e+03 2.090399034255e+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) PT74956.500S 2025-01-27T14:02:04.000 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 0.153431 -0.294277 -0.384164 0.490088 -0.182160 0.378628 -0.532264 -0.574659 -0.436644 -0.777699 0.551231 -0.288698 -0.554892 -0.813855 -0.421757 0.337489 0.751594 -0.271471 -0.516842 -0.263242 -0.139913 -0.666441 0.191184 0.183011 0.158859 0.159459 0.154800 0.158683 0.157321 0.155495 0.141588 0.228136 0.147782 0.155295 0.162664 0.162514 0.175437 0.165635 0.246197 0.225195 0.187194 0.165365 0.183789 0.150117 0.167673 0.165170 0.161224 0.146730 -0.00000 -19.17335 -19.11873 -19.11731 -10.30892 -10.26695 -10.24310 -10.20799 -10.19804 -10.19097 -10.18584 -10.18307 -10.17710 -10.17682 -10.17564 -10.17302 -10.17046 -10.16069 -10.15980 -10.15821 -10.15688 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1.62971 1.63932 1.64244 1.64857 1.65510 1.66096 1.66893 1.67781 1.68751 1.68974 1.69449 1.70212 1.70840 1.71461 1.72481 1.72598 1.73033 1.73990 1.74420 1.74651 1.75571 1.76603 1.77436 1.77879 1.78708 1.78929 1.79791 1.80454 1.80865 1.81142 1.82160 1.83583 1.84017 1.85138 1.85826 1.87170 1.88169 1.89306 1.89428 1.90978 1.92258 1.93558 1.95046 1.95703 1.96131 1.97201 1.97523 1.98701 2.01287 2.01874 2.02826 2.03781 2.04941 2.05864 2.06601 2.06902 2.07498 2.08628 2.09838 2.09883 2.11445 2.11543 2.13193 2.14003 2.15436 2.16703 2.17027 2.17772 2.18438 2.18758 2.19290 2.20472 2.22447 2.24397 2.24939 2.26812 2.27455 2.29610 2.30642 2.32363 2.33486 2.35734 2.36572 2.37319 2.38010 2.40095 2.40637 2.41207 2.42537 2.44014 2.44651 2.45664 2.46401 2.46833 2.48163 2.48765 2.50062 2.50793 2.51715 2.52266 2.52423 2.52654 2.52927 2.53396 2.54045 2.55027 2.55233 2.56336 2.56948 2.57646 2.58312 2.58469 2.58803 2.59978 2.60443 2.61055 2.61591 2.63316 2.64373 2.64789 2.65586 2.66278 2.66708 2.68593 2.70579 2.70704 2.71872 2.71973 2.73557 2.75157 2.76213 2.76541 2.76954 2.78791 2.79474 2.80108 2.81136 2.82337 2.83276 2.85526 2.86221 2.87432 2.88079 2.89212 2.89987 2.91234 2.91907 2.92033 2.93752 2.94458 2.96272 2.97109 2.98173 2.98782 2.99124 2.99658 3.00662 3.01527 3.04356 3.06429 3.07813 3.09239 3.10009 3.12021 3.12496 3.13605 3.14750 3.16149 3.18393 3.19678 3.21963 3.23085 3.24691 3.25889 3.26756 3.28935 3.30344 3.32974 3.35240 3.36730 3.37981 3.46238 3.47980 3.55849 3.57678 3.58946 3.62778 3.66325 3.67422 3.67922 3.70762 3.76650 3.76719 3.79195 3.79554 3.80510 3.81845 3.82400 3.83726 3.84305 3.84538 3.84641 3.84711 3.85718 3.86620 3.89724 3.95982 4.04905 4.08824 4.15267 4.19041 4.23367 4.27339 4.28324 4.31626 4.32146 4.35897 4.51669 4.55732 4.57464 4.60386 5.06759 5.09857 5.13562 5.22894 5.30170 5.40884 5.66528 5.73781 5.89924 23.63144 23.70323 23.81195 23.81449 23.83791 23.86692 23.87976 23.88625 23.93199 23.94888 23.96566 23.97353 23.98430 23.99448 23.99803 24.00932 24.15061 24.24036 24.26705 49.93615 50.01973 50.02938 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 0.141175 -0.291625 -0.385780 0.597387 -0.251692 0.415128 -0.508031 -0.548539 -0.453179 -0.881685 0.552599 -0.448004 -0.562439 -0.801131 -0.366175 0.414279 0.853910 -0.309256 -0.523498 -0.293018 -0.132596 -0.682668 0.192204 0.183088 0.160706 0.160427 0.155459 0.154729 0.155508 0.158503 0.143383 0.227810 0.149220 0.155872 0.159156 0.165849 0.166633 0.167652 0.242186 0.224577 0.191473 0.168496 0.182081 0.150316 0.172770 0.164952 0.163880 0.147908 -0.00000 8.47674108e-01 -1.25786092e+00 -1.83896713e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1546 -3.1972 -4.6742 6.0590 -129.1180 -130.1964 -140.9589 14.2866 6.2116 -0.9509 4.3064 3.2280 -7.5344 14.2866 6.2116 -0.9509 -2.1856 -14.3784 -9.0162 29.8506 -40.2839 -76.4307 -1.0719 -6.5677 -15.4541 19.1720 -10570.7222 -2323.5857 -1049.6099 11.8271 243.4623 91.3212 -15.1694 -0.4397 7.5969 -2220.1788 -2050.7151 -581.2733 -66.0567 52.5527 52.8887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6556943 2.475E-9 2.556E-6 4.4991183,-0.2587756,-4.2403427,-11.396465,-0.7329857,-2.9633053 C01 [X(C19H26O3)] 0.7603358 1.8466776 1.3016286 -0.000005787 -0.000007076 0.000006835 0.000003617 -0.000000497 -0.000004058 0.000002392 -0.000000630 -0.000000221 0.000001976 0.000001151 -0.000012121 -0.000007886 -0.000002027 -0.000003582 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Gaussian 16 GINC-GASCONES APULGAR Optimization Allethrin_RR CONF71 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:-.1579,.6391,-.1951;1.0746,.2684,-2.0483;-3.6354,-2.3964,-.7026;3.3182,1.736,-.3519;3.5357,.2542,-.3376;2.1525,.8058,.0347;3.8674,2.5766,.7857;3.2948,2.4624,-1.6822;4.366,-.4435,.686;1.017,.5462,-.8638;4.1615,-1.6977,1.1133;-1.372,.3719,-.9513;5.0693,-2.3459,2.1249;3.0237,-2.5593,.6331;-1.6289,-1.1162,-1.1686;-2.534,.8643,-.1255;-3.48,-.0967,.0543;-3.0196,-1.3447,-.6038;-2.5315,2.2733,.351;-4.7444,.0711,.7622;-5.6708,-.8744,.9864;-6.9484,-.6329,1.7261;3.5343,-.2007,-1.3254;1.8944,.8046,1.0861;4.9097,2.8481,.5865;3.2929,3.5031,.8833;3.8318,2.0543,1.7441;2.9185,1.8359,-2.4908;2.6691,3.3593,-1.6231;4.3103,2.7799,-1.9418;5.2106,.1118,1.088;-1.3099,.9241,-1.8924;5.8729,-1.6781,2.4447;4.5033,-2.6544,3.0124;5.5222,-3.256,1.7128;3.4089,-3.4719,.1622;2.4079,-2.8841,1.4806;2.3758,-2.0544,-.0846;-.9127,-1.7234,-.6079;-1.5843,-1.4236,-2.2145;-1.7133,2.4231,1.0641;-3.4653,2.5641,.8312;-2.3403,2.9517,-.4883;-4.9365,1.071,1.1453;-5.5064,-1.882,.6204;-7.8129,-.8687,1.0937;-7.0196,-1.2899,2.6014;-7.0401,.4031,2.0639; Optimization Allethrin_RR CONF71 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 21 21 22 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 22 45 46 47 48 1.355 1.4551 1.218 1.2227 1.4977 1.5407 1.5174 1.5159 1.535 1.4913 1.0875 1.4711 1.0826 1.0954 1.0946 1.092 1.0899 1.0952 1.0952 1.3407 1.0878 1.5058 1.5058 1.5257 1.5082 1.0929 1.0928 1.0969 1.0968 1.0968 1.0968 1.0907 1.5184 1.0936 1.091 1.3605 1.4874 1.4841 1.4588 1.0956 1.0895 1.096 1.3425 1.0878 1.4959 1.0846 1.0968 1.0968 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 20 20 22 21 21 21 46 46 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 21 21 21 22 22 22 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 44 22 45 45 46 47 48 47 48 48 117.0256 119.2326 118.9964 114.8447 119.8565 113.4582 123.3881 113.886 120.2239 111.6825 115.3706 122.5017 115.137 118.9475 116.7376 114.1413 110.2055 110.2316 112.4068 107.8072 108.0131 108.0292 112.391 110.7262 109.4258 108.2748 108.1167 107.7637 124.8555 116.5533 118.5735 122.4491 110.8395 126.7073 121.6561 123.2912 115.0526 113.1833 107.3565 107.8997 105.468 112.3173 110.5026 112.1426 110.7002 110.7153 108.3302 108.2629 106.4811 110.337 110.3163 113.1857 106.4176 108.1408 108.1827 104.3607 110.9904 113.8578 108.9957 110.5908 107.9592 112.1795 118.9079 128.9004 108.6449 125.8461 125.5057 124.1006 127.0807 108.8163 109.8322 113.1122 109.9552 108.4654 106.474 108.7723 126.7364 115.4478 117.815 123.9375 119.5569 116.5055 110.6912 110.6941 112.1604 106.2787 108.4042 108.397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 18 18 17 17 44 44 20 20 20 45 45 45 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 20 20 20 20 21 21 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 21 21 21 21 22 22 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 21 44 22 45 22 45 46 47 48 46 47 48 0.8562 -178.4528 78.0135 -166.0217 -46.9061 -5.1694 -153.7199 141.1058 -7.4447 142.7624 -3.8138 2.2655 -144.3108 85.8126 -155.3098 -34.7292 154.7449 -86.3776 34.203 -62.2251 56.6525 177.2331 30.5953 151.8272 -89.5306 -40.2802 80.9517 -160.4061 178.7149 -60.0531 58.5891 -133.7399 9.5796 6.1906 149.51 149.7639 -31.7938 76.4407 -105.1171 -62.1052 116.337 -133.981 46.7463 157.1194 -22.1534 12.8949 -166.3778 178.2911 -1.8578 -0.1222 179.7289 0.222 121.3353 -120.8159 -179.6406 -58.5274 59.3215 120.4499 -122.2503 -0.8808 -59.69 57.6098 178.9793 124.2271 6.9621 -115.097 7.1476 -110.1174 127.8235 -113.2787 129.4563 7.3973 -126.7337 54.4253 -5.7734 175.3857 115.8363 -63.0047 173.0079 -6.4703 -68.3592 112.1626 50.1749 -129.3033 1.6906 -177.6709 -179.6131 1.0253 -65.7395 172.9277 51.1111 115.6397 -5.6931 -127.5097 -176.2981 3.1603 3.0662 -177.4754 -177.7456 1.8979 2.9975 -177.3591 179.8149 -0.1269 0.1789 -179.7629 121.1686 -121.252 -0.0453 -58.888 58.6913 179.8981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00062 0.00103 0.00111 0.00184 0.00218 0.00257 0.00264 0.00267 0.00289 0.00538 0.00759 0.01374 0.01508 0.01561 0.01752 0.01864 0.01901 0.01976 0.02081 0.02185 0.02393 0.02458 0.02646 0.02869 0.03036 0.03305 0.03516 0.03682 0.03988 0.04434 0.04466 0.04538 0.04553 0.04660 0.05213 0.05322 0.05505 0.05511 0.05567 0.05636 0.05682 0.05729 0.05822 0.05885 0.06081 0.06464 0.06713 0.06846 0.08850 0.09224 0.11218 0.11786 0.11924 0.12030 0.12072 0.12090 0.12141 0.12390 0.12489 0.12836 0.13572 0.13659 0.13864 0.13976 0.14078 0.14107 0.14352 0.14446 0.14464 0.14517 0.14769 0.14868 0.15318 0.15775 0.16276 0.17421 0.17453 0.18033 0.18407 0.18539 0.19760 0.20481 0.20683 0.21004 0.21517 0.22444 0.23046 0.23296 0.24901 0.25888 0.26387 0.27151 0.27813 0.29130 0.29968 0.31517 0.31628 0.31737 0.31749 0.31770 0.32003 0.32304 0.32381 0.32410 0.32699 0.32780 0.32816 0.32901 0.32970 0.33216 0.33250 0.33314 0.33418 0.33547 0.33798 0.33928 0.34009 0.34086 0.34148 0.34164 0.34325 0.34526 0.34713 0.34722 0.34796 0.35056 0.35344 0.35626 0.35699 0.38452 0.41888 0.44307 0.52249 0.59417 0.60854 0.76580 0.79656 Angle between quadratic step and forces= 78.49 degrees. 1 2 0.00062263 0.00000018 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.56055 2.74970 2.30165 2.31050 2.83026 2.91145 2.86741 2.86465 2.90071 2.81819 2.05516 2.77993 2.04574 2.06995 2.06844 2.06366 2.05966 2.06954 2.06957 2.53347 2.05570 2.84563 2.84563 2.88310 2.85010 2.06523 2.06503 2.07280 2.07273 2.07258 2.07265 2.06119 2.86937 2.06655 2.06163 2.57089 2.81082 2.80451 2.75665 2.07047 2.05888 2.07106 2.53704 2.05570 2.82687 2.04959 2.07259 2.07256 2.06643 2.04248 2.08100 2.07688 2.00442 2.09189 1.98022 2.15353 1.98769 2.09830 1.94923 2.01360 2.13806 2.00952 2.07603 2.03745 1.99214 1.92345 1.92390 1.96187 1.88159 1.88518 1.88547 1.96159 1.93254 1.90984 1.88975 1.88699 1.88083 2.17914 2.03424 2.06950 2.13714 1.93451 2.21146 2.12330 2.15184 2.00805 1.97542 1.87373 1.88321 1.84076 1.96031 1.92863 1.95726 1.93208 1.93235 1.89072 1.88954 1.85845 1.92574 1.92538 1.97546 1.85734 1.88741 1.88814 1.82144 1.93715 1.98719 1.90233 1.93017 1.88424 1.95790 2.07533 2.24974 1.89621 2.19643 2.19049 2.16596 2.21798 1.89920 1.91693 1.97418 1.91908 1.89308 1.85832 1.89844 2.21197 2.01494 2.05626 2.16312 2.08666 2.03340 1.93193 1.93198 1.95757 1.85491 1.89201 1.89188 0.01494 -3.11459 1.36159 -2.89763 -0.81867 -0.09022 -2.68292 2.46276 -0.12993 2.49167 -0.06656 0.03954 -2.51870 1.49771 -2.71067 -0.60614 2.70081 -1.50757 0.59695 -1.08603 0.98877 3.09330 0.53399 2.64988 -1.56260 -0.70302 1.41287 -2.79961 3.11916 -1.04812 1.02257 -2.33420 0.16720 0.10805 2.60944 2.61387 -0.55491 1.33414 -1.83464 -1.08394 2.03046 -2.33841 0.81588 2.74225 -0.38665 0.22506 -2.90384 3.11177 -0.03242 -0.00213 3.13686 0.00387 2.11770 -2.10863 -3.13532 -1.02150 1.03536 2.10225 -2.13367 -0.01537 -1.04179 1.00548 3.12378 2.16817 0.12151 -2.00882 0.12475 -1.92191 2.23094 -1.97709 2.25944 0.12911 -2.21192 0.94990 -0.10076 3.06106 2.02172 -1.09964 3.01956 -0.11293 -1.19309 1.95761 0.87572 -2.25677 0.02951 -3.10094 -3.13484 0.01789 -1.14737 3.01816 0.89206 2.01829 -0.09936 -2.22546 -3.07698 0.05516 0.05352 -3.09753 -3.10225 0.03312 0.05232 -3.09550 3.13836 -0.00221 0.00312 -3.13745 2.11479 -2.11625 -0.00079 -1.02779 1.02436 3.13981 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 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0.000300 0.001800 0.001200 YES YES NO YES -1.045457e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1769.7831387573 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 -0.0474307273 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.256201 0.000000 4.643820 5.576334 0.000000 3.648419 3.172599 8.096440 0.000000 3.716294 2.997296 7.653977 1.497710 0.000000 2.327719 2.406137 6.655614 1.540675 1.534988 0.000000 4.573686 4.599893 9.123460 1.517367 2.600998 2.576928 0.000000 4.178110 3.142761 8.520251 1.515910 2.596591 2.645193 2.536081 0.000000 4.734345 4.337830 8.352505 2.631629 1.491321 2.623902 3.062618 3.898812 0.000000 1.354984 1.217981 5.507199 2.640718 2.589618 1.471077 3.868882 3.087087 3.820674 0.000000 5.082311 4.836341 8.036005 3.827311 2.511312 3.386350 4.296922 5.086536 1.340656 4.339603 0.000000 1.455079 2.683175 3.584442 4.921169 4.947269 3.685394 5.943812 5.165552 6.022452 2.396871 6.258195 0.000000 6.451081 6.340947 9.152559 5.085540 3.895672 4.776013 5.241092 6.384590 2.486753 5.806715 1.505842 7.638016 0.000000 4.586767 4.357139 6.793690 4.416630 3.019977 3.527231 5.206984 5.536414 2.506221 3.988967 1.505841 5.515792 2.540769 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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:-.1324,-.7044,.0007;1.1011,-.9028,1.8794;-3.7712,1.7784,1.4705;3.4026,-1.5855,-.1948;3.5346,-.174,.2885;2.1805,-.6494,-.2561;3.984,-1.964,-1.5443;3.4384,-2.7147,.8159;4.31,.8729,-.4373;1.0439,-.7717,.6699;4.0283,2.1835,-.422;-1.3497,-.7765,.7946;4.884,3.1843,-1.1525;2.8494,2.7671,.3109;-1.6886,.5357,1.4952;-2.4924,-1.0317,-.1561;-3.4942,-.1229,-.0107;-3.0975,.8582,1.0298;-2.4154,-2.1979,-1.0763;-4.7562,-.1181,-.7424;-5.7381,.7921,-.6439;-7.0095,.7375,-1.4304;3.5202,-.0763,1.3716;1.9089,-.312,-1.2482;5.0427,-2.2251,-1.4403;3.4623,-2.8366,-1.9499;3.9059,-1.1545,-2.2731;3.0375,-2.4175,1.7849;2.8645,-3.5752,.4561;4.4738,-3.0407,.9613;5.1797,.5341,-.9961;-1.2437,-1.6068,1.4973;5.7203,2.7099,-1.6719;4.2896,3.7379,-1.8897;5.2894,3.9292,-.4569;3.1879,3.4907,1.0624;2.2049,3.3198,-.3834;2.2411,2.0144,.8141;-1.0159,1.3361,1.1745;-1.6479,.478,2.5838;-1.5994,-2.0527,-1.7929;-3.3373,-2.3655,-1.6323;-2.1747,-3.1053,-.5108;-4.8957,-.9419,-1.439;-5.6269,1.6273,.039;-7.8776,.6975,-.7613;-7.1297,1.6439,-2.0361;-7.046,-.1296,-2.0956; 0.4669797 0.1190301 0.1073553 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= 1.13D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.95D-07 NBFU= 638 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= 653 652 652 653 653 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.655694271939 -965.655694272 1 9.613286273659e+02 -5.787119379521e+03 2.090399036245e+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. 14928 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= 730000000 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= 4.56D-14 1.00D-09 XBig12= 2.70D+02 7.31D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.00D+01 1.45D+00. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 3.12D-01 4.89D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.25D-03 3.80D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.02D-06 1.45D-04. 116 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 4.83D-09 4.69D-06. 33 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 6.10D-12 1.68D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 6.76D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 872 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.74 Bohr**3. 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1.18155 1.19397 1.20682 1.21590 1.22575 1.23404 1.25539 1.26860 1.27392 1.28587 1.30886 1.32391 1.33040 1.34031 1.34385 1.35378 1.35993 1.37849 1.38501 1.39644 1.40674 1.41517 1.41971 1.42960 1.44096 1.44614 1.44900 1.45433 1.46363 1.47082 1.47305 1.47780 1.48307 1.48746 1.49120 1.49280 1.50769 1.50922 1.51646 1.51961 1.53190 1.53523 1.54928 1.55178 1.56717 1.57005 1.57402 1.57602 1.57903 1.58335 1.58659 1.59873 1.60282 1.61564 1.62582 1.62971 1.63932 1.64244 1.64857 1.65510 1.66096 1.66893 1.67781 1.68751 1.68974 1.69449 1.70212 1.70840 1.71461 1.72481 1.72598 1.73033 1.73990 1.74420 1.74651 1.75571 1.76603 1.77436 1.77879 1.78708 1.78929 1.79791 1.80454 1.80865 1.81142 1.82160 1.83583 1.84017 1.85138 1.85826 1.87170 1.88169 1.89306 1.89428 1.90978 1.92258 1.93558 1.95046 1.95703 1.96131 1.97201 1.97523 1.98701 2.01287 2.01874 2.02826 2.03781 2.04941 2.05864 2.06601 2.06902 2.07498 2.08628 2.09838 2.09883 2.11445 2.11543 2.13193 2.14003 2.15436 2.16703 2.17027 2.17772 2.18438 2.18758 2.19290 2.20472 2.22447 2.24397 2.24939 2.26812 2.27455 2.29610 2.30642 2.32363 2.33486 2.35734 2.36572 2.37318 2.38010 2.40095 2.40637 2.41207 2.42537 2.44014 2.44651 2.45664 2.46401 2.46833 2.48163 2.48765 2.50062 2.50793 2.51715 2.52266 2.52423 2.52654 2.52927 2.53396 2.54045 2.55027 2.55233 2.56336 2.56948 2.57646 2.58312 2.58469 2.58803 2.59978 2.60443 2.61055 2.61591 2.63316 2.64373 2.64789 2.65586 2.66278 2.66708 2.68593 2.70579 2.70704 2.71872 2.71973 2.73557 2.75157 2.76213 2.76541 2.76954 2.78791 2.79474 2.80108 2.81136 2.82337 2.83276 2.85526 2.86221 2.87432 2.88079 2.89212 2.89987 2.91234 2.91907 2.92033 2.93752 2.94458 2.96272 2.97109 2.98173 2.98782 2.99124 2.99658 3.00662 3.01527 3.04356 3.06429 3.07813 3.09239 3.10009 3.12021 3.12496 3.13605 3.14750 3.16149 3.18393 3.19678 3.21963 3.23085 3.24691 3.25889 3.26756 3.28935 3.30344 3.32974 3.35240 3.36730 3.37981 3.46238 3.47980 3.55849 3.57678 3.58946 3.62778 3.66325 3.67422 3.67922 3.70762 3.76650 3.76719 3.79195 3.79554 3.80510 3.81845 3.82400 3.83726 3.84305 3.84538 3.84641 3.84711 3.85718 3.86620 3.89724 3.95982 4.04905 4.08824 4.15267 4.19041 4.23367 4.27339 4.28324 4.31626 4.32146 4.35897 4.51669 4.55732 4.57464 4.60386 5.06759 5.09857 5.13562 5.22894 5.30170 5.40884 5.66528 5.73781 5.89924 23.63144 23.70323 23.81195 23.81449 23.83791 23.86692 23.87976 23.88625 23.93199 23.94888 23.96566 23.97353 23.98430 23.99448 23.99803 24.00932 24.15061 24.24036 24.26705 49.93615 50.01973 50.02938 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 0.141175 -0.291625 -0.385780 0.597387 -0.251692 0.415128 -0.508031 -0.548539 -0.453179 -0.881685 0.552599 -0.448004 -0.562439 -0.801131 -0.366175 0.414280 0.853910 -0.309256 -0.523498 -0.293018 -0.132596 -0.682668 0.192204 0.183088 0.160706 0.160427 0.155459 0.154729 0.155508 0.158503 0.143383 0.227810 0.149220 0.155872 0.159156 0.165849 0.166633 0.167652 0.242186 0.224577 0.191473 0.168496 0.182081 0.150316 0.172770 0.164952 0.163880 0.147908 -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 0.141175 -0.291625 -0.385780 0.597387 -0.059488 0.598216 -0.031439 -0.079799 -0.309796 -0.881685 0.552599 -0.220193 -0.098190 -0.300997 0.100588 0.414280 0.853910 -0.309256 0.018552 -0.142702 0.040174 -0.205929 -0.00000 8.47674522e-01 -1.25786136e+00 -1.83896730e+00 3.87176544e+02 -5.28836146e+01 3.43113121e+02 1.96161159e+00 1.69730010e+01 2.67924419e+02 -6.7023 -4.2425 -0.0009 -0.0003 0.0004 3.6591 12.6243 18.3633 27.6748 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 11.1388 18.0958 27.6068 31.8283 49.2376 61.3795 82.8201 93.6735 105.7966 113.7306 120.7602 127.8647 144.7533 154.8756 158.7696 172.7575 196.5751 200.2309 206.2793 231.7345 243.0603 269.7341 293.1790 297.0532 312.9193 334.7923 350.6423 358.2114 383.4780 398.4536 420.1208 438.4198 471.4192 479.2422 516.4806 539.1322 572.2727 573.5527 591.4674 630.7949 656.4637 709.8576 730.8486 778.1635 788.3056 825.7810 830.1991 837.0770 855.2292 875.6947 926.5509 940.5949 953.0482 965.5978 975.5025 979.3202 992.3538 1002.3127 1004.9897 1007.6280 1025.0766 1040.6569 1050.5919 1055.9847 1066.4263 1068.8523 1083.8126 1098.4416 1100.4981 1104.3011 1132.0851 1135.8553 1158.8776 1168.1925 1188.6458 1213.2140 1214.4579 1245.6418 1272.3899 1309.7276 1321.4356 1323.9022 1352.4161 1357.6933 1363.2700 1368.1820 1378.4270 1403.4001 1407.8251 1410.4285 1411.1164 1413.0487 1420.6964 1430.3428 1447.4873 1460.1077 1461.7148 1461.9356 1469.2197 1471.8438 1471.9531 1477.9236 1479.7035 1479.7349 1480.4790 1494.7053 1501.6663 1635.1764 1701.6234 1705.9316 1708.2875 1710.7584 3002.1006 3004.7100 3009.0334 3016.2228 3020.5584 3021.6639 3045.3504 3047.5841 3048.7668 3061.2724 3065.2423 3067.0837 3069.6757 3074.3790 3086.3777 3091.2842 3099.7842 3112.6718 3113.5026 3115.8861 3123.5830 3126.6764 3126.8087 3132.6376 3177.8769 3178.4058 4.3031 3.3041 3.4069 4.2315 4.3970 2.4507 3.7816 1.7518 2.4328 1.3800 1.4063 2.2272 2.9256 2.7165 2.5184 2.3207 1.3758 1.4803 1.3457 1.7848 2.2895 1.9269 2.5190 3.0653 4.5366 3.8857 2.9618 3.3319 3.5336 2.5034 2.4602 4.4883 2.7848 3.1911 2.8500 2.4753 4.8322 3.2070 3.5350 3.8169 4.5182 4.1702 3.9091 3.5883 5.0897 2.0077 2.6874 1.7108 3.6378 2.9674 2.7458 2.4583 1.6805 1.3996 1.7913 1.6563 1.7184 1.1323 1.2706 1.6420 2.5390 1.9924 1.7530 1.8681 1.5733 2.7300 1.6984 1.6475 1.6705 2.7594 1.9258 2.3257 2.0352 2.5838 1.3691 2.2452 1.9458 2.1904 1.6732 1.7809 1.5885 1.6540 1.4101 1.3002 1.4123 2.3684 1.4939 1.2552 1.4043 1.2308 1.5952 1.3545 1.2354 1.1117 2.0331 1.0648 1.0460 1.0442 1.0882 1.0789 1.0527 1.0449 1.0832 1.0656 1.0498 1.0454 1.2633 6.7738 6.0278 10.7234 6.7691 11.7560 1.0382 1.0370 1.0408 1.0379 1.0388 1.0404 1.0998 1.0991 1.0990 1.0632 1.0931 1.0902 1.1020 1.1014 1.1016 1.1005 1.1008 1.0904 1.1013 1.0940 1.0967 1.0883 1.0939 1.0929 1.0890 1.0888 0.0003 0.0006 0.0015 0.0025 0.0063 0.0054 0.0153 0.0091 0.0160 0.0105 0.0121 0.0215 0.0361 0.0384 0.0374 0.0408 0.0313 0.0350 0.0337 0.0565 0.0797 0.0826 0.1276 0.1594 0.2617 0.2566 0.2146 0.2519 0.3062 0.2342 0.2558 0.5083 0.3646 0.4318 0.4479 0.4239 0.9324 0.6216 0.7286 0.8948 1.1472 1.2381 1.2302 1.2802 1.8635 0.8067 1.0913 0.7063 1.5677 1.3407 1.3889 1.2814 0.8993 0.7688 1.0043 0.9359 0.9970 0.6702 0.7561 0.9822 1.5719 1.2713 1.1400 1.2273 1.0542 1.8376 1.1754 1.1712 1.1920 1.9826 1.4542 1.7679 1.6104 2.0775 1.1397 1.9471 1.6908 2.0024 1.5960 1.7999 1.6343 1.7080 1.5195 1.4121 1.5465 2.6121 1.6724 1.4566 1.6398 1.4426 1.8715 1.5935 1.4691 1.3400 2.5098 1.3375 1.3167 1.3149 1.3840 1.3770 1.3438 1.3447 1.3974 1.3747 1.3557 1.3761 1.6784 10.6711 10.2834 18.3867 11.6387 20.2716 5.5127 5.5162 5.5521 5.5631 5.5842 5.5967 6.0095 6.0147 6.0188 5.8706 6.0513 6.0424 6.1180 6.1335 6.1823 6.1963 6.2320 6.2243 6.2902 6.2580 6.3044 6.2685 6.3015 6.3192 6.4799 6.4804 0.4315 2.4862 0.3857 1.0883 5.1189 3.6181 2.7720 0.1087 3.3387 0.5603 2.2579 0.1390 2.5711 1.6968 2.3870 0.3452 0.1528 2.1786 0.8460 5.6034 3.4544 1.0453 7.4758 0.4815 11.8297 4.8340 2.7419 1.2242 20.7099 0.1085 5.6972 13.8140 0.8796 5.0777 4.4087 0.6542 3.8411 9.0465 1.9552 2.7698 2.5696 15.3151 13.9884 9.8206 26.9814 16.0265 20.0255 2.2851 76.9967 2.1103 34.6803 7.6586 147.8728 0.5714 7.7335 39.0364 5.9895 61.6232 22.5553 96.0086 10.1388 86.6190 1.4133 21.7681 2.3387 14.2170 92.5455 23.3200 11.3843 42.2324 350.1467 21.5118 27.8429 669.7579 8.9708 25.5182 12.3988 93.6610 14.1743 67.0593 51.7728 36.3467 88.8782 10.0894 68.1652 54.7241 35.5943 3.7707 7.2149 4.1316 79.0169 19.0938 6.0707 9.7585 132.8030 28.5846 2.4144 16.7370 39.4737 19.9791 11.2265 3.5449 16.7882 10.3062 14.9751 21.2237 13.3944 230.1857 86.7228 418.0797 15.4406 725.0870 37.8747 40.3333 67.6907 23.8782 79.0451 15.5388 11.5514 23.2198 50.9096 4.1391 1.5940 21.2249 21.7801 70.9315 31.6567 38.8592 42.5360 10.0074 5.3030 22.8453 15.9095 39.2041 1.0665 39.6040 3.3987 3.6740 -0.00 0.09 -0.01 -0.00 0.10 -0.01 -0.11 -0.04 0.01 -0.05 0.00 -0.03 0.02 -0.01 -0.01 -0.00 0.07 -0.01 -0.07 -0.00 -0.04 -0.11 -0.02 -0.05 0.08 -0.04 0.01 -0.00 0.09 -0.01 0.16 -0.03 0.03 -0.00 0.07 -0.01 0.22 -0.06 0.06 0.19 0.03 0.04 -0.04 0.07 -0.03 0.00 0.03 -0.01 -0.04 -0.02 0.00 -0.07 0.00 -0.00 0.04 0.03 -0.01 -0.04 -0.07 0.02 -0.08 -0.11 0.03 -0.09 -0.17 0.04 0.03 -0.03 -0.01 0.01 0.09 -0.00 -0.09 -0.07 -0.05 -0.12 0.03 -0.06 -0.03 0.01 -0.02 -0.09 -0.01 -0.04 -0.15 0.02 -0.06 -0.12 -0.08 -0.06 0.06 -0.08 0.01 0.01 0.09 -0.00 0.20 -0.10 0.06 0.26 -0.02 0.06 0.25 -0.10 0.07 0.23 -0.04 0.08 0.24 0.11 0.06 0.12 0.05 -0.00 -0.09 0.10 -0.08 -0.00 0.11 -0.03 0.03 0.07 -0.02 0.04 -0.01 0.00 0.09 0.04 -0.01 -0.02 -0.08 0.02 -0.11 -0.11 0.02 -0.08 -0.21 0.05 -0.14 -0.18 0.04 -0.06 -0.18 0.04 -0.02 -0.04 0.01 0.02 0.00 -0.01 0.06 0.10 -0.12 -0.01 -0.01 -0.05 -0.02 0.00 -0.07 -0.03 -0.03 -0.04 -0.03 -0.02 -0.05 0.03 0.01 -0.03 -0.06 0.02 -0.09 -0.01 -0.02 -0.01 -0.00 0.03 0.05 -0.01 -0.00 0.03 -0.04 0.05 0.04 0.11 0.02 0.25 0.01 0.04 -0.03 -0.02 -0.04 0.06 0.00 -0.01 0.01 0.03 0.05 -0.06 -0.05 -0.10 0.14 -0.00 -0.03 0.01 0.01 -0.00 -0.04 0.01 -0.03 -0.03 -0.01 0.02 -0.07 -0.05 -0.05 -0.04 -0.02 0.01 -0.07 -0.02 -0.04 -0.02 -0.07 -0.04 -0.07 0.04 0.02 -0.03 0.04 -0.00 -0.00 0.04 0.03 -0.04 -0.15 0.02 -0.23 0.00 0.03 0.07 -0.12 0.06 -0.09 -0.10 0.13 0.15 0.06 -0.02 0.05 0.24 -0.13 0.33 0.10 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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 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:-.1579,.6391,-.1951;1.0746,.2684,-2.0483;-3.6354,-2.3964,-.7026;3.3182,1.736,-.3519;3.5357,.2542,-.3376;2.1525,.8058,.0347;3.8674,2.5766,.7857;3.2948,2.4624,-1.6822;4.366,-.4435,.686;1.017,.5462,-.8638;4.1615,-1.6977,1.1133;-1.372,.3719,-.9513;5.0693,-2.3459,2.1249;3.0237,-2.5593,.6331;-1.6289,-1.1162,-1.1686;-2.534,.8643,-.1255;-3.48,-.0967,.0543;-3.0196,-1.3447,-.6038;-2.5315,2.2733,.351;-4.7444,.0711,.7622;-5.6708,-.8744,.9864;-6.9484,-.6329,1.7261;3.5343,-.2007,-1.3254;1.8944,.8046,1.0861;4.9097,2.8481,.5865;3.2929,3.5031,.8833;3.8318,2.0543,1.7441;2.9185,1.8359,-2.4908;2.6691,3.3593,-1.6231;4.3103,2.7799,-1.9418;5.2106,.1118,1.088;-1.3099,.9241,-1.8924;5.8729,-1.6781,2.4447;4.5033,-2.6544,3.0124;5.5222,-3.256,1.7128;3.4089,-3.4719,.1622;2.4079,-2.8841,1.4806;2.3758,-2.0544,-.0846;-.9127,-1.7234,-.6079;-1.5843,-1.4236,-2.2145;-1.7133,2.4231,1.0641;-3.4653,2.5641,.8312;-2.3403,2.9517,-.4883;-4.9365,1.071,1.1453;-5.5064,-1.882,.6204;-7.8129,-.8687,1.0937;-7.0196,-1.2899,2.6014;-7.0401,.4031,2.0639; 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_RR CONF71 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 1769.7831387573 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 -0.0474307273 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.256201 0.000000 4.643820 5.576334 0.000000 3.648419 3.172599 8.096440 0.000000 3.716294 2.997296 7.653977 1.497710 0.000000 2.327719 2.406137 6.655614 1.540675 1.534988 0.000000 4.573686 4.599893 9.123460 1.517367 2.600998 2.576928 0.000000 4.178110 3.142761 8.520251 1.515910 2.596591 2.645193 2.536081 0.000000 4.734345 4.337830 8.352505 2.631629 1.491321 2.623902 3.062618 3.898812 0.000000 1.354984 1.217981 5.507199 2.640718 2.589618 1.471077 3.868882 3.087087 3.820674 0.000000 5.082311 4.836341 8.036005 3.827311 2.511312 3.386350 4.296922 5.086536 1.340656 4.339603 0.000000 1.455079 2.683175 3.584442 4.921169 4.947269 3.685394 5.943812 5.165552 6.022452 2.396871 6.258195 0.000000 6.451081 6.340947 9.152559 5.085540 3.895672 4.776013 5.241092 6.384590 2.486753 5.806715 1.505842 7.638016 0.000000 4.586767 4.357139 6.793690 4.416630 3.019977 3.527231 5.206984 5.536414 2.506221 3.988967 1.505841 5.515792 2.540769 0.000000 2.488538 3.162189 2.425311 5.768520 5.407524 4.409171 6.904001 6.108402 6.311151 3.139588 6.250887 1.525672 7.564707 5.193740 0.000000 2.387737 4.132005 3.489714 5.921080 6.103906 4.689519 6.688771 6.241116 7.069530 3.640775 7.275135 1.508206 8.554486 6.571448 2.414484 0.000000 3.411757 5.029721 2.426006 7.052622 7.035355 5.704328 7.852736 7.447292 7.878992 4.634521 7.878874 2.382166 9.079438 6.978319 2.441655 1.360458 0.000000 3.506045 4.631547 1.222661 7.051432 6.752751 5.637653 8.046026 7.451787 7.551370 4.465127 7.391988 2.404657 8.595274 6.287030 1.518405 2.311779 1.484082 0.000000 2.933038 4.772797 4.912706 5.916232 6.431268 4.918609 6.420786 6.173735 7.420810 4.129158 7.819590 2.579917 9.069495 7.368422 3.822688 1.487420 2.569970 3.773596 0.000000 4.719671 6.465127 3.076356 8.307768 8.354801 6.973929 8.968894 8.736241 9.125227 6.005229 9.086634 3.794730 10.198415 8.202372 3.852843 2.510618 1.458758 2.616328 3.148943 0.000000 5.837727 7.484329 3.051597 9.455562 9.369410 8.058048 10.145270 9.931635 10.050511 7.082898 9.867512 4.877304 10.900051 8.863285 4.586945 3.754878 2.504639 3.127074 4.490772 1.342542 0.000000 7.170845 8.912173 4.470410 10.739383 10.722050 9.367875 11.321115 11.230383 11.363693 8.458456 11.177632 6.267017 12.145737 10.215111 6.075440 5.015762 3.887488 4.622808 5.463233 2.506518 1.495914 0.000000 3.951580 2.606309 7.524205 2.178294 1.087543 2.184599 3.504408 2.697520 2.190124 2.666067 2.929473 4.953697 4.343125 3.107999 5.246055 6.276753 7.149449 6.692065 6.761988 8.542176 9.514844 10.926403 0.000000 2.425041 3.283856 6.635099 2.227685 2.241282 1.082559 2.668875 3.517525 2.797565 2.153753 3.376652 3.873954 4.591788 3.577171 4.602908 4.591526 5.546265 5.623434 4.720820 6.687069 7.749923 8.981769 3.084626 0.000000 5.583108 5.320281 10.108701 2.156470 3.077397 3.475332 1.095370 2.811402 3.337776 4.749288 4.637066 6.925038 5.419460 5.727133 7.845362 7.736330 8.907430 9.048282 7.467062 10.047119 11.223372 12.410970 3.852587 3.676648 0.000000 4.612270 4.896767 9.236888 2.156200 3.479207 3.048929 1.094572 2.768594 4.094702 4.120119 5.277901 5.910256 6.237677 6.073573 7.054944 6.475571 7.714758 8.096951 5.976510 8.740196 9.975983 11.077075 4.319111 3.046138 1.769532 0.000000 4.656216 5.017294 9.030679 2.181333 2.767858 2.701948 1.092042 3.492071 2.764736 4.122895 3.818900 6.097078 4.586736 4.813775 6.953730 6.740462 7.806636 8.000445 6.517626 8.857067 9.972438 11.110086 3.820323 2.397494 1.769802 1.769336 0.000000 4.020721 2.460242 8.003913 2.178227 2.742107 2.833034 3.490667 1.089926 4.169359 2.815347 5.198185 4.787586 6.589246 5.393293 5.580430 6.022250 7.152117 6.995583 6.161898 8.509750 9.654637 11.010596 2.425895 3.860883 3.802584 3.782136 4.337755 0.000000 4.174972 3.503864 8.586162 2.161575 3.470607 3.087966 2.801945 1.095153 4.761625 3.349587 5.940418 5.070147 7.235866 6.343988 6.221707 5.961549 7.250486 7.451780 5.667696 8.453542 9.710208 10.938604 3.675663 3.803491 3.188072 2.586856 3.793781 1.770843 0.000000 5.253386 4.097399 9.563625 2.145154 3.090745 3.529838 2.770723 1.095171 4.159244 4.122786 5.422634 6.250381 6.586967 6.065694 7.144983 7.335661 8.540931 8.516474 7.233466 9.830370 11.024968 12.323133 3.140990 4.348147 2.599311 3.088609 3.786998 1.769090 1.769351 0.000000 5.544837 5.193020 9.367475 2.879641 2.204055 3.308075 2.823231 4.107279 1.087832 4.645949 2.091843 6.896140 2.671269 3.482050 7.306093 7.875103 8.754338 8.527641 8.071873 9.960433 10.926484 12.198538 2.955015 3.387776 2.798127 3.901353 2.470777 4.586299 4.935101 4.136291 0.000000 2.071024 2.477915 4.224767 4.944915 5.132861 3.964336 6.058702 4.859426 6.382389 2.572022 6.770863 1.092874 8.217423 6.106750 2.188233 2.150274 3.088833 3.119472 2.888839 4.423788 5.526227 6.878275 5.005316 4.376478 6.966418 5.961692 6.398310 4.366787 4.672884 5.918884 7.215267 0.000000 6.979198 6.855667 10.041439 5.099385 4.115546 5.081342 4.987670 6.389247 2.624499 6.282857 2.168444 8.259791 1.092768 3.489537 8.345608 9.151270 9.782217 9.406503 9.520054 10.891212 11.663202 12.883942 4.676101 4.882427 4.986762 5.994988 4.311355 6.740667 7.224060 6.446508 2.341638 8.784969 0.000000 6.546875 6.775581 8.950207 5.656656 4.540702 5.134748 5.720576 7.048467 3.212207 6.117397 2.153696 7.706325 1.096881 2.803434 7.579572 8.470530 8.889539 8.449016 8.991803 9.900055 10.525425 11.699660 5.076979 4.741393 6.027232 6.626648 4.922446 7.277281 7.811254 7.356099 3.443154 8.405677 1.775166 0.000000 7.146706 6.807969 9.509724 5.834416 4.524580 5.538006 6.133251 7.013404 3.209514 6.433712 2.153856 8.233366 1.096842 2.809571 8.001181 9.233497 9.683509 9.054398 9.863518 10.834012 11.466570 12.743476 4.745270 5.481010 6.237335 7.165441 5.572897 7.097692 7.939174 7.159413 3.439436 8.783421 1.774382 1.757512 0.000000 5.454397 4.932062 7.178293 5.233952 3.761582 4.460247 6.097759 6.215349 3.218866 4.787409 2.149050 6.234709 2.806499 1.096764 5.718388 7.362291 7.672076 6.814571 8.266285 8.910103 9.479889 10.852679 3.595759 4.629816 6.509602 7.013124 5.763600 5.954105 7.099266 6.657614 4.116536 6.768590 3.807705 3.160571 2.629961 0.000000 4.669502 4.916171 6.444066 5.052887 3.798211 3.971295 5.694879 6.274936 3.228253 4.381511 2.148815 5.550025 2.790650 1.096799 5.141909 6.407154 6.668623 6.014339 7.229924 7.772027 8.339557 9.626439 4.042666 3.745028 6.317971 6.475802 5.146239 6.189570 6.977169 6.885670 4.121259 6.300905 3.793464 2.605702 3.144996 1.756657 0.000000 3.699599 3.308265 6.052631 3.914874 2.595900 2.871392 4.942447 4.878324 2.673809 3.035908 2.179583 4.547973 3.495898 1.090734 4.253600 5.711963 6.175964 5.466676 6.557471 7.478821 8.202935 9.604237 2.513524 3.126612 5.559263 5.715186 4.726990 4.606338 5.635674 5.528226 3.755417 5.071925 4.332268 3.804868 3.817582 1.771306 1.771803 0.000000 2.514280 3.160878 2.806218 5.471165 4.875683 4.025570 6.578857 6.031419 5.583650 2.990012 5.358256 2.172299 6.606080 4.211202 1.093574 3.091437 3.110504 2.140659 4.417372 4.447344 5.089380 6.562481 4.754952 4.140061 7.498411 6.872181 6.504803 5.558028 6.300312 7.024132 6.613576 2.969289 7.440825 6.580750 7.010192 4.725189 4.090923 3.346383 0.000000 3.219801 3.155909 2.727478 6.122603 5.705386 4.898179 7.397495 6.260123 6.691692 3.531396 6.645491 2.205521 7.996879 5.534557 1.090968 3.240387 3.240659 2.158920 4.598478 4.591423 5.219897 6.702821 5.337180 5.287668 8.262244 7.593085 7.556367 5.565513 6.427838 7.244926 7.709334 2.385494 8.796723 8.117415 8.323611 5.897125 5.632378 4.540556 1.766875 0.000000 2.680931 4.701222 5.481180 5.271913 5.849792 4.314964 5.589700 5.711773 6.731840 3.833218 7.176091 2.895858 8.358943 6.888316 4.185584 2.125714 3.238903 4.322606 1.095648 3.848495 5.151844 6.097939 6.334883 3.954176 6.653747 5.124484 5.598718 5.868139 5.225219 6.741342 7.299492 3.339259 8.733628 8.259636 9.220865 7.861373 6.732256 6.171553 4.541980 5.055967 0.000000 3.961980 5.845597 5.194910 6.935493 7.464207 5.940064 7.332812 7.212879 8.390172 5.199498 8.741259 3.516355 9.930773 8.270095 4.573390 2.161413 2.771885 4.187600 1.089513 2.802801 4.087931 4.811889 7.828679 5.646857 8.383354 6.823258 7.371560 7.233090 6.654822 8.258015 9.019436 3.840916 10.382741 9.771746 10.743561 9.172493 8.037258 7.502464 5.193080 5.358669 1.773037 0.000000 3.193249 4.614640 5.506766 5.789290 6.467348 5.006333 6.348217 5.780954 7.607975 4.147126 8.152040 2.794176 9.476072 7.771820 4.185298 2.127495 3.299378 4.351283 1.095959 3.954850 5.282549 6.244016 6.719323 5.002197 7.330014 5.823954 6.624484 5.736721 5.152552 6.809756 8.219876 2.672878 9.873972 9.514058 10.256662 8.645194 7.776760 6.889546 4.889601 4.763845 1.755736 1.776705 0.000000 4.981803 6.853876 4.138836 8.415719 8.639658 7.180315 8.938948 8.813900 9.436144 6.305184 9.509999 4.194092 10.618419 8.763892 4.591124 2.725767 2.162194 3.545278 2.803687 1.087832 2.085366 2.699746 8.914916 6.836375 10.020896 8.585245 8.843524 8.689451 8.411068 9.897132 10.192510 4.732962 11.228974 10.318603 11.332630 9.552510 8.348338 8.046791 5.203125 5.361742 3.496310 2.119549 3.598003 0.000000 5.968892 7.419884 2.348507 9.586910 9.340230 8.137890 10.381427 10.081480 9.976828 7.117086 9.682181 4.964242 10.692227 8.556920 4.338449 4.115062 2.759331 2.823309 5.117544 2.101270 1.084596 2.205054 9.399301 7.887106 11.439857 10.319659 10.195969 9.720086 9.967121 11.165333 10.910916 5.638993 11.526433 10.320442 11.167376 9.067576 8.023705 7.915580 4.757665 4.861029 5.754878 4.896722 5.883644 3.052913 0.000000 7.907830 9.494812 4.797030 11.522844 11.493443 10.160392 12.181713 11.924024 12.193099 9.154223 12.003042 6.870710 13.007531 10.977300 6.589482 5.688309 4.522196 5.107145 6.190110 3.226266 2.144773 1.096765 11.621390 9.850474 13.264117 11.937134 12.023511 11.632935 11.624543 13.019121 13.060363 7.376929 13.776134 12.591965 13.561185 11.557396 10.424742 10.324936 7.158042 7.074420 6.931285 5.545707 6.859079 3.469694 2.563311 0.000000 7.656707 9.463792 4.857337 11.169103 11.065065 9.752263 11.695010 11.782022 11.576536 8.942329 11.287034 6.876011 12.144265 10.312749 6.580542 5.674314 4.521096 5.125998 6.156660 3.226730 2.144800 1.096753 11.313312 9.281315 12.786387 11.500958 11.387295 11.595970 11.547015 12.867412 12.402955 7.595824 12.899307 11.610634 12.725973 10.930006 9.626765 9.801702 6.912394 7.263172 6.656371 5.533568 7.030870 3.468949 2.562208 1.755027 0.000000 7.247318 9.098091 5.204035 10.719491 10.846008 9.422452 11.195147 11.184085 11.520139 8.573661 11.436441 6.420286 12.417644 10.587832 6.483715 5.031037 4.118534 5.131751 5.172956 2.659835 2.160455 1.093507 11.120670 8.996827 12.286530 10.852383 11.001186 11.044039 10.798254 12.268885 12.292968 6.982699 13.085200 11.979016 13.089008 11.305477 10.020455 9.965680 7.014576 7.169859 5.784063 4.355333 5.924247 2.390614 3.107615 1.776499 1.776409 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:-.1324,-.7044,.0007;1.1011,-.9028,1.8794;-3.7712,1.7784,1.4705;3.4026,-1.5855,-.1948;3.5346,-.174,.2885;2.1805,-.6494,-.2561;3.984,-1.964,-1.5443;3.4384,-2.7147,.8159;4.31,.8729,-.4373;1.0439,-.7717,.6699;4.0283,2.1835,-.422;-1.3497,-.7765,.7946;4.884,3.1843,-1.1525;2.8494,2.7671,.3109;-1.6886,.5357,1.4952;-2.4924,-1.0317,-.1561;-3.4942,-.1229,-.0107;-3.0975,.8582,1.0298;-2.4154,-2.1979,-1.0763;-4.7562,-.1181,-.7424;-5.7381,.7921,-.6439;-7.0095,.7375,-1.4304;3.5202,-.0763,1.3716;1.9089,-.312,-1.2482;5.0427,-2.2251,-1.4403;3.4623,-2.8366,-1.9499;3.9059,-1.1545,-2.2731;3.0375,-2.4175,1.7849;2.8645,-3.5752,.4561;4.4738,-3.0407,.9613;5.1797,.5341,-.9961;-1.2437,-1.6068,1.4973;5.7203,2.7099,-1.6719;4.2896,3.7379,-1.8897;5.2894,3.9292,-.4569;3.1879,3.4907,1.0624;2.2049,3.3198,-.3834;2.2411,2.0144,.8141;-1.0159,1.3361,1.1745;-1.6479,.478,2.5838;-1.5994,-2.0527,-1.7929;-3.3373,-2.3655,-1.6323;-2.1747,-3.1053,-.5108;-4.8957,-.9419,-1.439;-5.6269,1.6273,.039;-7.8776,.6975,-.7613;-7.1297,1.6439,-2.0361;-7.046,-.1296,-2.0956; 0.4669797 0.1190301 0.1073553 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= 1.13D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.95D-07 NBFU= 638 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= 653 652 652 653 653 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.655694271926 -965.655694272 1 9.613286256262e+02 -5.787119378165e+03 2.090399036628e+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. PT394.600S 2025-01-27T15:43:34.000 -19.17335 -19.11873 -19.11731 -10.30892 -10.26695 -10.24310 -10.20799 -10.19804 -10.19097 -10.18584 -10.18307 -10.17710 -10.17682 -10.17564 -10.17302 -10.17046 -10.16069 -10.15980 -10.15821 -10.15688 -10.15632 -10.15503 -1.11313 -1.04992 -1.02694 -0.88460 -0.87148 -0.80698 -0.80179 -0.76249 -0.74726 -0.73260 -0.70830 -0.69027 -0.68776 -0.67932 -0.67179 -0.63106 -0.58416 -0.57395 -0.55520 -0.55215 -0.52553 -0.52367 -0.50290 -0.49432 -0.48508 -0.46983 -0.46118 -0.45912 -0.45170 -0.44497 -0.43526 -0.42888 -0.42679 -0.42250 -0.41880 -0.40987 -0.40844 -0.40277 -0.39789 -0.39722 -0.39454 -0.38438 -0.38020 -0.37797 -0.37548 -0.36718 -0.36605 -0.36294 -0.35733 -0.35150 -0.34630 -0.33340 -0.31916 -0.31501 -0.30160 -0.29043 -0.28146 -0.25921 -0.23469 -0.23395 -0.06271 -0.01888 -0.01517 0.00413 0.01259 0.01380 0.01747 0.02143 0.02577 0.03084 0.03581 0.04047 0.04356 0.04548 0.04827 0.05179 0.05579 0.05636 0.06099 0.06127 0.06545 0.06841 0.07156 0.07267 0.07595 0.08007 0.08149 0.08819 0.08991 0.09126 0.09353 0.09830 0.10130 0.10496 0.10606 0.11039 0.11100 0.11488 0.12167 0.12332 0.12893 0.13039 0.13533 0.13644 0.13928 0.14161 0.14594 0.14885 0.15022 0.15320 0.15799 0.16195 0.16441 0.16761 0.16938 0.17263 0.17373 0.17799 0.18086 0.18579 0.18927 0.19061 0.19269 0.19650 0.19782 0.19964 0.20283 0.20590 0.20648 0.21121 0.21321 0.21512 0.21666 0.22036 0.22259 0.22547 0.22728 0.23025 0.23072 0.23417 0.23607 0.23840 0.24092 0.24354 0.24675 0.25093 0.25200 0.25611 0.25807 0.26120 0.26409 0.26933 0.27033 0.27068 0.27152 0.27436 0.27880 0.28379 0.28582 0.28934 0.28945 0.29690 0.29809 0.30194 0.30488 0.30751 0.30853 0.31285 0.31437 0.31834 0.32182 0.32552 0.32970 0.33102 0.33339 0.34498 0.34625 0.35029 0.36451 0.36667 0.37057 0.37737 0.38125 0.38450 0.38981 0.39185 0.39551 0.40146 0.40885 0.41290 0.41845 0.42209 0.42842 0.43252 0.43699 0.44664 0.45344 0.45965 0.46104 0.46731 0.46796 0.47412 0.48389 0.48518 0.49314 0.50249 0.51686 0.52046 0.52682 0.52834 0.54007 0.54513 0.54702 0.55207 0.55698 0.56756 0.57045 0.57856 0.58331 0.58589 0.58866 0.59658 0.59696 0.60117 0.60878 0.61700 0.61937 0.62154 0.62374 0.62667 0.63550 0.63757 0.64392 0.64858 0.65077 0.65405 0.65741 0.66205 0.66430 0.66815 0.67067 0.67685 0.67828 0.67971 0.68672 0.69208 0.69911 0.70350 0.70542 0.71016 0.71470 0.71654 0.71757 0.72434 0.72498 0.73586 0.73681 0.74339 0.74474 0.74974 0.75374 0.75727 0.76265 0.76795 0.77116 0.77875 0.78627 0.79610 0.80222 0.80861 0.81463 0.81709 0.82325 0.83214 0.85826 0.86328 0.87073 0.88048 0.88380 0.90210 0.90567 0.91716 0.91820 0.93607 0.93894 0.94044 0.95287 0.96295 0.97179 0.97901 0.98603 0.99396 1.00499 1.00932 1.02994 1.03825 1.04773 1.05294 1.07803 1.08618 1.09196 1.09891 1.11100 1.11434 1.12775 1.12949 1.13808 1.14983 1.16662 1.18155 1.19397 1.20682 1.21590 1.22575 1.23404 1.25539 1.26860 1.27392 1.28587 1.30886 1.32391 1.33040 1.34031 1.34385 1.35378 1.35993 1.37849 1.38501 1.39644 1.40674 1.41517 1.41971 1.42960 1.44096 1.44614 1.44900 1.45433 1.46363 1.47082 1.47305 1.47780 1.48307 1.48746 1.49120 1.49280 1.50769 1.50922 1.51646 1.51961 1.53190 1.53523 1.54928 1.55178 1.56717 1.57005 1.57402 1.57602 1.57903 1.58335 1.58659 1.59873 1.60282 1.61564 1.62582 1.62971 1.63932 1.64244 1.64857 1.65510 1.66096 1.66893 1.67781 1.68751 1.68974 1.69449 1.70212 1.70840 1.71461 1.72481 1.72598 1.73033 1.73990 1.74420 1.74651 1.75571 1.76603 1.77436 1.77879 1.78708 1.78929 1.79791 1.80454 1.80865 1.81142 1.82160 1.83583 1.84017 1.85138 1.85826 1.87170 1.88169 1.89306 1.89428 1.90978 1.92258 1.93558 1.95046 1.95703 1.96131 1.97201 1.97523 1.98701 2.01287 2.01874 2.02826 2.03781 2.04941 2.05864 2.06601 2.06902 2.07498 2.08628 2.09838 2.09883 2.11445 2.11543 2.13193 2.14003 2.15436 2.16703 2.17027 2.17772 2.18438 2.18758 2.19290 2.20472 2.22447 2.24397 2.24939 2.26812 2.27455 2.29610 2.30642 2.32363 2.33486 2.35734 2.36572 2.37318 2.38010 2.40095 2.40637 2.41207 2.42537 2.44014 2.44651 2.45664 2.46401 2.46833 2.48163 2.48765 2.50062 2.50793 2.51715 2.52266 2.52423 2.52654 2.52927 2.53396 2.54045 2.55027 2.55233 2.56336 2.56948 2.57646 2.58312 2.58469 2.58803 2.59978 2.60443 2.61055 2.61591 2.63316 2.64373 2.64789 2.65586 2.66278 2.66708 2.68593 2.70579 2.70704 2.71872 2.71973 2.73557 2.75157 2.76213 2.76541 2.76954 2.78791 2.79474 2.80108 2.81136 2.82337 2.83276 2.85526 2.86221 2.87432 2.88079 2.89212 2.89987 2.91234 2.91907 2.92033 2.93752 2.94458 2.96272 2.97109 2.98173 2.98782 2.99124 2.99658 3.00662 3.01527 3.04356 3.06429 3.07813 3.09239 3.10009 3.12021 3.12496 3.13605 3.14750 3.16149 3.18393 3.19678 3.21963 3.23085 3.24691 3.25889 3.26756 3.28935 3.30344 3.32974 3.35240 3.36730 3.37981 3.46238 3.47980 3.55849 3.57678 3.58946 3.62778 3.66325 3.67422 3.67922 3.70762 3.76650 3.76719 3.79195 3.79554 3.80510 3.81845 3.82400 3.83726 3.84305 3.84538 3.84641 3.84711 3.85718 3.86620 3.89724 3.95982 4.04905 4.08824 4.15267 4.19041 4.23367 4.27339 4.28324 4.31626 4.32146 4.35897 4.51669 4.55732 4.57464 4.60386 5.06759 5.09857 5.13562 5.22894 5.30170 5.40884 5.66528 5.73781 5.89924 23.63144 23.70323 23.81195 23.81449 23.83791 23.86692 23.87976 23.88625 23.93199 23.94888 23.96566 23.97353 23.98430 23.99448 23.99803 24.00932 24.15061 24.24036 24.26705 49.93615 50.01973 50.02938 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 0.141175 -0.291625 -0.385780 0.597387 -0.251692 0.415128 -0.508031 -0.548539 -0.453179 -0.881685 0.552599 -0.448004 -0.562439 -0.801131 -0.366175 0.414279 0.853910 -0.309256 -0.523498 -0.293018 -0.132596 -0.682668 0.192204 0.183088 0.160706 0.160427 0.155459 0.154729 0.155508 0.158503 0.143383 0.227810 0.149220 0.155872 0.159156 0.165849 0.166633 0.167652 0.242186 0.224577 0.191473 0.168496 0.182081 0.150316 0.172770 0.164952 0.163880 0.147908 -0.00000 2.1546 -3.1972 -4.6742 6.0590 -129.1180 -130.1964 -140.9589 14.2865 6.2116 -0.9509 4.3064 3.2280 -7.5344 14.2865 6.2116 -0.9509 -2.1857 -14.3784 -9.0162 29.8506 -40.2839 -76.4307 -1.0719 -6.5677 -15.4541 19.1720 -10570.7219 -2323.5857 -1049.6099 11.8270 243.4623 91.3212 -15.1694 -0.4397 7.5969 -2220.1788 -2050.7151 -581.2733 -66.0567 52.5527 52.8887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin_RR CONF71 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6556943 RMSD=2.620e-09 Dipole=0.7603354,1.846677,1.3016286 Quadrupole=4.4991213,-0.2587761,-4.2403452,-11.3964601,-0.7329862,-2.9633046 PG=C01 [X(C19H26O3)] 0 -0.1578835742 0.6391435618 -0.1951371271 0 1.0745585975 0.2683985126 -2.0482638035 0 -3.6354224146 -2.3963506285 -0.7026443671 0 3.3182259019 1.7359749225 -0.3519255679 0 3.5356748702 0.2542039738 -0.3375657195 0 2.1524540597 0.8058328228 0.0347149763 0 3.8673999903 2.5765763777 0.7857031979 0 3.2947791571 2.4623903322 -1.6822464889 0 4.3659783541 -0.4435421353 0.6860484099 0 1.0169563009 0.5462076621 -0.8637884825 0 4.1614796508 -1.6977354658 1.1132918762 0 -1.3719632206 0.3718850164 -0.9513366638 0 5.0692890854 -2.3459391634 2.1248612851 0 3.023669247 -2.5593272184 0.6330789497 0 -1.6288737471 -1.1162174154 -1.1686453071 0 -2.5339618302 0.8642953537 -0.1255174673 0 -3.4799858964 -0.0967138658 0.0543332848 0 -3.0196474401 -1.3447115579 -0.6037627492 0 -2.5314718178 2.2733200173 0.3509914517 0 -4.7444056159 0.0711186283 0.7621820318 0 -5.6708013336 -0.8743543018 0.9864389868 0 -6.9484313066 -0.632945934 1.7261295288 0 3.5342938627 -0.2006744066 -1.3254087641 0 1.8944229595 0.8045621902 1.0860721982 0 4.9097059973 2.8481444453 0.5864940568 0 3.2928674198 3.5031160996 0.8832942831 0 3.8317656674 2.0542517554 1.7440678361 0 2.9184564546 1.8358723735 -2.4908224527 0 2.6691371555 3.3592938789 -1.6231170022 0 4.3102665557 2.7798810508 -1.9418312886 0 5.2106147892 0.1118172154 1.08797327 0 -1.3099427556 0.9240820348 -1.8924024948 0 5.8729269124 -1.6781103795 2.4447240303 0 4.5032743615 -2.6543556102 3.0123603977 0 5.5221578598 -3.2560011264 1.7128417412 0 3.4089481886 -3.4718735546 0.1622163249 0 2.4078792251 -2.8840596487 1.4806168032 0 2.375850122 -2.0543682989 -0.0845899267 0 -0.9127465268 -1.7233595166 -0.6078925345 0 -1.5842531754 -1.4236004584 -2.2144631703 0 -1.7132527246 2.423110986 1.0640999845 0 -3.4652600334 2.5640538702 0.8311497415 0 -2.3403397963 2.9516676509 -0.4883167753 0 -4.9365022902 1.0709811225 1.1452642029 0 -5.5063905463 -1.8819832192 0.6203779061 0 -7.8128847459 -0.8687456911 1.0936640986 0 -7.0195858822 -1.2899311094 2.6014441615 0 -7.0400957737 0.4030553941 2.0638531796 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:-.1579,.6391,-.1951;1.0746,.2684,-2.0483;-3.6354,-2.3964,-.7026;3.3182,1.736,-.3519;3.5357,.2542,-.3376;2.1525,.8058,.0347;3.8674,2.5766,.7857;3.2948,2.4624,-1.6822;4.366,-.4435,.686;1.017,.5462,-.8638;4.1615,-1.6977,1.1133;-1.372,.3719,-.9513;5.0693,-2.3459,2.1249;3.0237,-2.5593,.6331;-1.6289,-1.1162,-1.1686;-2.534,.8643,-.1255;-3.48,-.0967,.0543;-3.0196,-1.3447,-.6038;-2.5315,2.2733,.351;-4.7444,.0711,.7622;-5.6708,-.8744,.9864;-6.9484,-.6329,1.7261;3.5343,-.2007,-1.3254;1.8944,.8046,1.0861;4.9097,2.8481,.5865;3.2929,3.5031,.8833;3.8318,2.0543,1.7441;2.9185,1.8359,-2.4908;2.6691,3.3593,-1.6231;4.3103,2.7799,-1.9418;5.2106,.1118,1.088;-1.3099,.9241,-1.8924;5.8729,-1.6781,2.4447;4.5033,-2.6544,3.0124;5.5222,-3.256,1.7128;3.4089,-3.4719,.1622;2.4079,-2.8841,1.4806;2.3758,-2.0544,-.0846;-.9127,-1.7234,-.6079;-1.5843,-1.4236,-2.2145;-1.7133,2.4231,1.0641;-3.4653,2.5641,.8312;-2.3403,2.9517,-.4883;-4.9365,1.071,1.1453;-5.5064,-1.882,.6204;-7.8129,-.8687,1.0937;-7.0196,-1.2899,2.6014;-7.0401,.4031,2.0639; 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_RR CONF71 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 1769.7831387573 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 -0.0474307273 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.256201 0.000000 4.643820 5.576334 0.000000 3.648419 3.172599 8.096440 0.000000 3.716294 2.997296 7.653977 1.497710 0.000000 2.327719 2.406137 6.655614 1.540675 1.534988 0.000000 4.573686 4.599893 9.123460 1.517367 2.600998 2.576928 0.000000 4.178110 3.142761 8.520251 1.515910 2.596591 2.645193 2.536081 0.000000 4.734345 4.337830 8.352505 2.631629 1.491321 2.623902 3.062618 3.898812 0.000000 1.354984 1.217981 5.507199 2.640718 2.589618 1.471077 3.868882 3.087087 3.820674 0.000000 5.082311 4.836341 8.036005 3.827311 2.511312 3.386350 4.296922 5.086536 1.340656 4.339603 0.000000 1.455079 2.683175 3.584442 4.921169 4.947269 3.685394 5.943812 5.165552 6.022452 2.396871 6.258195 0.000000 6.451081 6.340947 9.152559 5.085540 3.895672 4.776013 5.241092 6.384590 2.486753 5.806715 1.505842 7.638016 0.000000 4.586767 4.357139 6.793690 4.416630 3.019977 3.527231 5.206984 5.536414 2.506221 3.988967 1.505841 5.515792 2.540769 0.000000 2.488538 3.162189 2.425311 5.768520 5.407524 4.409171 6.904001 6.108402 6.311151 3.139588 6.250887 1.525672 7.564707 5.193740 0.000000 2.387737 4.132005 3.489714 5.921080 6.103906 4.689519 6.688771 6.241116 7.069530 3.640775 7.275135 1.508206 8.554486 6.571448 2.414484 0.000000 3.411757 5.029721 2.426006 7.052622 7.035355 5.704328 7.852736 7.447292 7.878992 4.634521 7.878874 2.382166 9.079438 6.978319 2.441655 1.360458 0.000000 3.506045 4.631547 1.222661 7.051432 6.752751 5.637653 8.046026 7.451787 7.551370 4.465127 7.391988 2.404657 8.595274 6.287030 1.518405 2.311779 1.484082 0.000000 2.933038 4.772797 4.912706 5.916232 6.431268 4.918609 6.420786 6.173735 7.420810 4.129158 7.819590 2.579917 9.069495 7.368422 3.822688 1.487420 2.569970 3.773596 0.000000 4.719671 6.465127 3.076356 8.307768 8.354801 6.973929 8.968894 8.736241 9.125227 6.005229 9.086634 3.794730 10.198415 8.202372 3.852843 2.510618 1.458758 2.616328 3.148943 0.000000 5.837727 7.484329 3.051597 9.455562 9.369410 8.058048 10.145270 9.931635 10.050511 7.082898 9.867512 4.877304 10.900051 8.863285 4.586945 3.754878 2.504639 3.127074 4.490772 1.342542 0.000000 7.170845 8.912173 4.470410 10.739383 10.722050 9.367875 11.321115 11.230383 11.363693 8.458456 11.177632 6.267017 12.145737 10.215111 6.075440 5.015762 3.887488 4.622808 5.463233 2.506518 1.495914 0.000000 3.951580 2.606309 7.524205 2.178294 1.087543 2.184599 3.504408 2.697520 2.190124 2.666067 2.929473 4.953697 4.343125 3.107999 5.246055 6.276753 7.149449 6.692065 6.761988 8.542176 9.514844 10.926403 0.000000 2.425041 3.283856 6.635099 2.227685 2.241282 1.082559 2.668875 3.517525 2.797565 2.153753 3.376652 3.873954 4.591788 3.577171 4.602908 4.591526 5.546265 5.623434 4.720820 6.687069 7.749923 8.981769 3.084626 0.000000 5.583108 5.320281 10.108701 2.156470 3.077397 3.475332 1.095370 2.811402 3.337776 4.749288 4.637066 6.925038 5.419460 5.727133 7.845362 7.736330 8.907430 9.048282 7.467062 10.047119 11.223372 12.410970 3.852587 3.676648 0.000000 4.612270 4.896767 9.236888 2.156200 3.479207 3.048929 1.094572 2.768594 4.094702 4.120119 5.277901 5.910256 6.237677 6.073573 7.054944 6.475571 7.714758 8.096951 5.976510 8.740196 9.975983 11.077075 4.319111 3.046138 1.769532 0.000000 4.656216 5.017294 9.030679 2.181333 2.767858 2.701948 1.092042 3.492071 2.764736 4.122895 3.818900 6.097078 4.586736 4.813775 6.953730 6.740462 7.806636 8.000445 6.517626 8.857067 9.972438 11.110086 3.820323 2.397494 1.769802 1.769336 0.000000 4.020721 2.460242 8.003913 2.178227 2.742107 2.833034 3.490667 1.089926 4.169359 2.815347 5.198185 4.787586 6.589246 5.393293 5.580430 6.022250 7.152117 6.995583 6.161898 8.509750 9.654637 11.010596 2.425895 3.860883 3.802584 3.782136 4.337755 0.000000 4.174972 3.503864 8.586162 2.161575 3.470607 3.087966 2.801945 1.095153 4.761625 3.349587 5.940418 5.070147 7.235866 6.343988 6.221707 5.961549 7.250486 7.451780 5.667696 8.453542 9.710208 10.938604 3.675663 3.803491 3.188072 2.586856 3.793781 1.770843 0.000000 5.253386 4.097399 9.563625 2.145154 3.090745 3.529838 2.770723 1.095171 4.159244 4.122786 5.422634 6.250381 6.586967 6.065694 7.144983 7.335661 8.540931 8.516474 7.233466 9.830370 11.024968 12.323133 3.140990 4.348147 2.599311 3.088609 3.786998 1.769090 1.769351 0.000000 5.544837 5.193020 9.367475 2.879641 2.204055 3.308075 2.823231 4.107279 1.087832 4.645949 2.091843 6.896140 2.671269 3.482050 7.306093 7.875103 8.754338 8.527641 8.071873 9.960433 10.926484 12.198538 2.955015 3.387776 2.798127 3.901353 2.470777 4.586299 4.935101 4.136291 0.000000 2.071024 2.477915 4.224767 4.944915 5.132861 3.964336 6.058702 4.859426 6.382389 2.572022 6.770863 1.092874 8.217423 6.106750 2.188233 2.150274 3.088833 3.119472 2.888839 4.423788 5.526227 6.878275 5.005316 4.376478 6.966418 5.961692 6.398310 4.366787 4.672884 5.918884 7.215267 0.000000 6.979198 6.855667 10.041439 5.099385 4.115546 5.081342 4.987670 6.389247 2.624499 6.282857 2.168444 8.259791 1.092768 3.489537 8.345608 9.151270 9.782217 9.406503 9.520054 10.891212 11.663202 12.883942 4.676101 4.882427 4.986762 5.994988 4.311355 6.740667 7.224060 6.446508 2.341638 8.784969 0.000000 6.546875 6.775581 8.950207 5.656656 4.540702 5.134748 5.720576 7.048467 3.212207 6.117397 2.153696 7.706325 1.096881 2.803434 7.579572 8.470530 8.889539 8.449016 8.991803 9.900055 10.525425 11.699660 5.076979 4.741393 6.027232 6.626648 4.922446 7.277281 7.811254 7.356099 3.443154 8.405677 1.775166 0.000000 7.146706 6.807969 9.509724 5.834416 4.524580 5.538006 6.133251 7.013404 3.209514 6.433712 2.153856 8.233366 1.096842 2.809571 8.001181 9.233497 9.683509 9.054398 9.863518 10.834012 11.466570 12.743476 4.745270 5.481010 6.237335 7.165441 5.572897 7.097692 7.939174 7.159413 3.439436 8.783421 1.774382 1.757512 0.000000 5.454397 4.932062 7.178293 5.233952 3.761582 4.460247 6.097759 6.215349 3.218866 4.787409 2.149050 6.234709 2.806499 1.096764 5.718388 7.362291 7.672076 6.814571 8.266285 8.910103 9.479889 10.852679 3.595759 4.629816 6.509602 7.013124 5.763600 5.954105 7.099266 6.657614 4.116536 6.768590 3.807705 3.160571 2.629961 0.000000 4.669502 4.916171 6.444066 5.052887 3.798211 3.971295 5.694879 6.274936 3.228253 4.381511 2.148815 5.550025 2.790650 1.096799 5.141909 6.407154 6.668623 6.014339 7.229924 7.772027 8.339557 9.626439 4.042666 3.745028 6.317971 6.475802 5.146239 6.189570 6.977169 6.885670 4.121259 6.300905 3.793464 2.605702 3.144996 1.756657 0.000000 3.699599 3.308265 6.052631 3.914874 2.595900 2.871392 4.942447 4.878324 2.673809 3.035908 2.179583 4.547973 3.495898 1.090734 4.253600 5.711963 6.175964 5.466676 6.557471 7.478821 8.202935 9.604237 2.513524 3.126612 5.559263 5.715186 4.726990 4.606338 5.635674 5.528226 3.755417 5.071925 4.332268 3.804868 3.817582 1.771306 1.771803 0.000000 2.514280 3.160878 2.806218 5.471165 4.875683 4.025570 6.578857 6.031419 5.583650 2.990012 5.358256 2.172299 6.606080 4.211202 1.093574 3.091437 3.110504 2.140659 4.417372 4.447344 5.089380 6.562481 4.754952 4.140061 7.498411 6.872181 6.504803 5.558028 6.300312 7.024132 6.613576 2.969289 7.440825 6.580750 7.010192 4.725189 4.090923 3.346383 0.000000 3.219801 3.155909 2.727478 6.122603 5.705386 4.898179 7.397495 6.260123 6.691692 3.531396 6.645491 2.205521 7.996879 5.534557 1.090968 3.240387 3.240659 2.158920 4.598478 4.591423 5.219897 6.702821 5.337180 5.287668 8.262244 7.593085 7.556367 5.565513 6.427838 7.244926 7.709334 2.385494 8.796723 8.117415 8.323611 5.897125 5.632378 4.540556 1.766875 0.000000 2.680931 4.701222 5.481180 5.271913 5.849792 4.314964 5.589700 5.711773 6.731840 3.833218 7.176091 2.895858 8.358943 6.888316 4.185584 2.125714 3.238903 4.322606 1.095648 3.848495 5.151844 6.097939 6.334883 3.954176 6.653747 5.124484 5.598718 5.868139 5.225219 6.741342 7.299492 3.339259 8.733628 8.259636 9.220865 7.861373 6.732256 6.171553 4.541980 5.055967 0.000000 3.961980 5.845597 5.194910 6.935493 7.464207 5.940064 7.332812 7.212879 8.390172 5.199498 8.741259 3.516355 9.930773 8.270095 4.573390 2.161413 2.771885 4.187600 1.089513 2.802801 4.087931 4.811889 7.828679 5.646857 8.383354 6.823258 7.371560 7.233090 6.654822 8.258015 9.019436 3.840916 10.382741 9.771746 10.743561 9.172493 8.037258 7.502464 5.193080 5.358669 1.773037 0.000000 3.193249 4.614640 5.506766 5.789290 6.467348 5.006333 6.348217 5.780954 7.607975 4.147126 8.152040 2.794176 9.476072 7.771820 4.185298 2.127495 3.299378 4.351283 1.095959 3.954850 5.282549 6.244016 6.719323 5.002197 7.330014 5.823954 6.624484 5.736721 5.152552 6.809756 8.219876 2.672878 9.873972 9.514058 10.256662 8.645194 7.776760 6.889546 4.889601 4.763845 1.755736 1.776705 0.000000 4.981803 6.853876 4.138836 8.415719 8.639658 7.180315 8.938948 8.813900 9.436144 6.305184 9.509999 4.194092 10.618419 8.763892 4.591124 2.725767 2.162194 3.545278 2.803687 1.087832 2.085366 2.699746 8.914916 6.836375 10.020896 8.585245 8.843524 8.689451 8.411068 9.897132 10.192510 4.732962 11.228974 10.318603 11.332630 9.552510 8.348338 8.046791 5.203125 5.361742 3.496310 2.119549 3.598003 0.000000 5.968892 7.419884 2.348507 9.586910 9.340230 8.137890 10.381427 10.081480 9.976828 7.117086 9.682181 4.964242 10.692227 8.556920 4.338449 4.115062 2.759331 2.823309 5.117544 2.101270 1.084596 2.205054 9.399301 7.887106 11.439857 10.319659 10.195969 9.720086 9.967121 11.165333 10.910916 5.638993 11.526433 10.320442 11.167376 9.067576 8.023705 7.915580 4.757665 4.861029 5.754878 4.896722 5.883644 3.052913 0.000000 7.907830 9.494812 4.797030 11.522844 11.493443 10.160392 12.181713 11.924024 12.193099 9.154223 12.003042 6.870710 13.007531 10.977300 6.589482 5.688309 4.522196 5.107145 6.190110 3.226266 2.144773 1.096765 11.621390 9.850474 13.264117 11.937134 12.023511 11.632935 11.624543 13.019121 13.060363 7.376929 13.776134 12.591965 13.561185 11.557396 10.424742 10.324936 7.158042 7.074420 6.931285 5.545707 6.859079 3.469694 2.563311 0.000000 7.656707 9.463792 4.857337 11.169103 11.065065 9.752263 11.695010 11.782022 11.576536 8.942329 11.287034 6.876011 12.144265 10.312749 6.580542 5.674314 4.521096 5.125998 6.156660 3.226730 2.144800 1.096753 11.313312 9.281315 12.786387 11.500958 11.387295 11.595970 11.547015 12.867412 12.402955 7.595824 12.899307 11.610634 12.725973 10.930006 9.626765 9.801702 6.912394 7.263172 6.656371 5.533568 7.030870 3.468949 2.562208 1.755027 0.000000 7.247318 9.098091 5.204035 10.719491 10.846008 9.422452 11.195147 11.184085 11.520139 8.573661 11.436441 6.420286 12.417644 10.587832 6.483715 5.031037 4.118534 5.131751 5.172956 2.659835 2.160455 1.093507 11.120670 8.996827 12.286530 10.852383 11.001186 11.044039 10.798254 12.268885 12.292968 6.982699 13.085200 11.979016 13.089008 11.305477 10.020455 9.965680 7.014576 7.169859 5.784063 4.355333 5.924247 2.390614 3.107615 1.776499 1.776409 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:-.1324,-.7044,.0007;1.1011,-.9028,1.8794;-3.7712,1.7784,1.4705;3.4026,-1.5855,-.1948;3.5346,-.174,.2885;2.1805,-.6494,-.2561;3.984,-1.964,-1.5443;3.4384,-2.7147,.8159;4.31,.8729,-.4373;1.0439,-.7717,.6699;4.0283,2.1835,-.422;-1.3497,-.7765,.7946;4.884,3.1843,-1.1525;2.8494,2.7671,.3109;-1.6886,.5357,1.4952;-2.4924,-1.0317,-.1561;-3.4942,-.1229,-.0107;-3.0975,.8582,1.0298;-2.4154,-2.1979,-1.0763;-4.7562,-.1181,-.7424;-5.7381,.7921,-.6439;-7.0095,.7375,-1.4304;3.5202,-.0763,1.3716;1.9089,-.312,-1.2482;5.0427,-2.2251,-1.4403;3.4623,-2.8366,-1.9499;3.9059,-1.1545,-2.2731;3.0375,-2.4175,1.7849;2.8645,-3.5752,.4561;4.4738,-3.0407,.9613;5.1797,.5341,-.9961;-1.2437,-1.6068,1.4973;5.7203,2.7099,-1.6719;4.2896,3.7379,-1.8897;5.2894,3.9292,-.4569;3.1879,3.4907,1.0624;2.2049,3.3198,-.3834;2.2411,2.0144,.8141;-1.0159,1.3361,1.1745;-1.6479,.478,2.5838;-1.5994,-2.0527,-1.7929;-3.3373,-2.3655,-1.6323;-2.1747,-3.1053,-.5108;-4.8957,-.9419,-1.439;-5.6269,1.6273,.039;-7.8776,.6975,-.7613;-7.1297,1.6439,-2.0361;-7.046,-.1296,-2.0956; 0.4669797 0.1190301 0.1073553 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= 1.13D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.95D-07 NBFU= 638 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= 653 652 652 653 653 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.655694271926 -965.655694272 1 9.613286256262e+02 -5.787119378165e+03 2.090399036628e+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 3.9181 316.44 0.0033 0.000 80 83 0.66155 80 85 -0.12675 81 83 -0.18727 -965.511706005 2 Singlet-A 4.2366 292.65 0.2521 0.000 82 83 0.68104 82 85 -0.10145 3 Singlet-A 4.2753 290.00 0.0322 0.000 80 83 0.17655 81 83 0.67003 82 83 0.11657 4 Singlet-A 5.2205 237.49 0.3163 0.000 81 84 0.43214 81 85 0.23515 82 84 0.48011 5 Singlet-A 5.3309 232.58 0.0278 0.000 81 84 0.46741 81 85 0.14324 82 84 -0.45941 82 85 -0.13773 6 Singlet-A 5.3872 230.14 0.1808 0.000 78 83 -0.16047 79 83 0.42258 80 84 0.22707 80 85 -0.31685 81 84 -0.12057 81 85 0.23285 82 85 -0.22015 7 Singlet-A 5.4124 229.08 0.0330 0.000 78 83 -0.16076 79 83 0.40580 80 83 0.11968 80 84 -0.26372 80 85 0.41831 81 85 -0.13752 82 85 -0.13169 8 Singlet-A 5.4822 226.16 0.4678 0.000 78 83 -0.10650 79 83 0.27622 80 85 -0.10198 81 84 0.10165 81 85 -0.17790 82 84 -0.12097 82 85 0.55679 9 Singlet-A 5.6028 221.29 0.0067 0.000 80 84 -0.12994 80 85 0.17492 81 84 -0.23316 81 85 0.55210 82 84 -0.11608 82 85 0.26044 10 Singlet-A 5.6325 220.12 0.0004 0.000 77 83 0.10460 78 83 0.63901 79 83 0.26431 PT18203.600S 2025-01-27T16:22:05.000 -19.17335 -19.11873 -19.11731 -10.30892 -10.26695 -10.24310 -10.20799 -10.19804 -10.19097 -10.18584 -10.18307 -10.17710 -10.17682 -10.17564 -10.17302 -10.17046 -10.16069 -10.15980 -10.15821 -10.15688 -10.15632 -10.15503 -1.11313 -1.04992 -1.02694 -0.88460 -0.87148 -0.80698 -0.80179 -0.76249 -0.74726 -0.73260 -0.70830 -0.69027 -0.68776 -0.67932 -0.67179 -0.63106 -0.58416 -0.57395 -0.55520 -0.55215 -0.52553 -0.52367 -0.50290 -0.49432 -0.48508 -0.46983 -0.46118 -0.45912 -0.45170 -0.44497 -0.43526 -0.42888 -0.42679 -0.42250 -0.41880 -0.40987 -0.40844 -0.40277 -0.39789 -0.39722 -0.39454 -0.38438 -0.38020 -0.37797 -0.37548 -0.36718 -0.36605 -0.36294 -0.35733 -0.35150 -0.34630 -0.33340 -0.31916 -0.31501 -0.30160 -0.29043 -0.28146 -0.25921 -0.23469 -0.23395 -0.06271 -0.01888 -0.01517 0.00413 0.01259 0.01380 0.01747 0.02143 0.02577 0.03084 0.03581 0.04047 0.04356 0.04548 0.04827 0.05179 0.05579 0.05636 0.06099 0.06127 0.06545 0.06841 0.07156 0.07267 0.07595 0.08007 0.08149 0.08819 0.08991 0.09126 0.09353 0.09830 0.10130 0.10496 0.10606 0.11039 0.11100 0.11488 0.12167 0.12332 0.12893 0.13039 0.13533 0.13644 0.13928 0.14161 0.14594 0.14885 0.15022 0.15320 0.15799 0.16195 0.16441 0.16761 0.16938 0.17263 0.17373 0.17799 0.18086 0.18579 0.18927 0.19061 0.19269 0.19650 0.19782 0.19964 0.20283 0.20590 0.20648 0.21121 0.21321 0.21512 0.21666 0.22036 0.22259 0.22547 0.22728 0.23025 0.23072 0.23417 0.23607 0.23840 0.24092 0.24354 0.24675 0.25093 0.25200 0.25611 0.25807 0.26120 0.26409 0.26933 0.27033 0.27068 0.27152 0.27436 0.27880 0.28379 0.28582 0.28934 0.28945 0.29690 0.29809 0.30194 0.30488 0.30751 0.30853 0.31285 0.31437 0.31834 0.32182 0.32552 0.32970 0.33102 0.33339 0.34498 0.34625 0.35029 0.36451 0.36667 0.37057 0.37737 0.38125 0.38450 0.38981 0.39185 0.39551 0.40146 0.40885 0.41290 0.41845 0.42209 0.42842 0.43252 0.43699 0.44664 0.45344 0.45965 0.46104 0.46731 0.46796 0.47412 0.48389 0.48518 0.49314 0.50249 0.51686 0.52046 0.52682 0.52834 0.54007 0.54513 0.54702 0.55207 0.55698 0.56756 0.57045 0.57856 0.58331 0.58589 0.58866 0.59658 0.59696 0.60117 0.60878 0.61700 0.61937 0.62154 0.62374 0.62667 0.63550 0.63757 0.64392 0.64858 0.65077 0.65405 0.65741 0.66205 0.66430 0.66815 0.67067 0.67685 0.67828 0.67971 0.68672 0.69208 0.69911 0.70350 0.70542 0.71016 0.71470 0.71654 0.71757 0.72434 0.72498 0.73586 0.73681 0.74339 0.74474 0.74974 0.75374 0.75727 0.76265 0.76795 0.77116 0.77875 0.78627 0.79610 0.80222 0.80861 0.81463 0.81709 0.82325 0.83214 0.85826 0.86328 0.87073 0.88048 0.88380 0.90210 0.90567 0.91716 0.91820 0.93607 0.93894 0.94044 0.95287 0.96295 0.97179 0.97901 0.98603 0.99396 1.00499 1.00932 1.02994 1.03825 1.04773 1.05294 1.07803 1.08618 1.09196 1.09891 1.11100 1.11434 1.12775 1.12949 1.13808 1.14983 1.16662 1.18155 1.19397 1.20682 1.21590 1.22575 1.23404 1.25539 1.26860 1.27392 1.28587 1.30886 1.32391 1.33040 1.34031 1.34385 1.35378 1.35993 1.37849 1.38501 1.39644 1.40674 1.41517 1.41971 1.42960 1.44096 1.44614 1.44900 1.45433 1.46363 1.47082 1.47305 1.47780 1.48307 1.48746 1.49120 1.49280 1.50769 1.50922 1.51646 1.51961 1.53190 1.53523 1.54928 1.55178 1.56717 1.57005 1.57402 1.57602 1.57903 1.58335 1.58659 1.59873 1.60282 1.61564 1.62582 1.62971 1.63932 1.64244 1.64857 1.65510 1.66096 1.66893 1.67781 1.68751 1.68974 1.69449 1.70212 1.70840 1.71461 1.72481 1.72598 1.73033 1.73990 1.74420 1.74651 1.75571 1.76603 1.77436 1.77879 1.78708 1.78929 1.79791 1.80454 1.80865 1.81142 1.82160 1.83583 1.84017 1.85138 1.85826 1.87170 1.88169 1.89306 1.89428 1.90978 1.92258 1.93558 1.95046 1.95703 1.96131 1.97201 1.97523 1.98701 2.01287 2.01874 2.02826 2.03781 2.04941 2.05864 2.06601 2.06902 2.07498 2.08628 2.09838 2.09883 2.11445 2.11543 2.13193 2.14003 2.15436 2.16703 2.17027 2.17772 2.18438 2.18758 2.19290 2.20472 2.22447 2.24397 2.24939 2.26812 2.27455 2.29610 2.30642 2.32363 2.33486 2.35734 2.36572 2.37318 2.38010 2.40095 2.40637 2.41207 2.42537 2.44014 2.44651 2.45664 2.46401 2.46833 2.48163 2.48765 2.50062 2.50793 2.51715 2.52266 2.52423 2.52654 2.52927 2.53396 2.54045 2.55027 2.55233 2.56336 2.56948 2.57646 2.58312 2.58469 2.58803 2.59978 2.60443 2.61055 2.61591 2.63316 2.64373 2.64789 2.65586 2.66278 2.66708 2.68593 2.70579 2.70704 2.71872 2.71973 2.73557 2.75157 2.76213 2.76541 2.76954 2.78791 2.79474 2.80108 2.81136 2.82337 2.83276 2.85526 2.86221 2.87432 2.88079 2.89212 2.89987 2.91234 2.91907 2.92033 2.93752 2.94458 2.96272 2.97109 2.98173 2.98782 2.99124 2.99658 3.00662 3.01527 3.04356 3.06429 3.07813 3.09239 3.10009 3.12021 3.12496 3.13605 3.14750 3.16149 3.18393 3.19678 3.21963 3.23085 3.24691 3.25889 3.26756 3.28935 3.30344 3.32974 3.35240 3.36730 3.37981 3.46238 3.47980 3.55849 3.57678 3.58946 3.62778 3.66325 3.67422 3.67922 3.70762 3.76650 3.76719 3.79195 3.79554 3.80510 3.81845 3.82400 3.83726 3.84305 3.84538 3.84641 3.84711 3.85718 3.86620 3.89724 3.95982 4.04905 4.08824 4.15267 4.19041 4.23367 4.27339 4.28324 4.31626 4.32146 4.35897 4.51669 4.55732 4.57464 4.60386 5.06759 5.09857 5.13562 5.22894 5.30170 5.40884 5.66528 5.73781 5.89924 23.63144 23.70323 23.81195 23.81449 23.83791 23.86692 23.87976 23.88625 23.93199 23.94888 23.96566 23.97353 23.98430 23.99448 23.99803 24.00932 24.15061 24.24036 24.26705 49.93615 50.01973 50.02938 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 0.141175 -0.291625 -0.385780 0.597387 -0.251692 0.415128 -0.508031 -0.548539 -0.453179 -0.881685 0.552599 -0.448004 -0.562439 -0.801131 -0.366175 0.414279 0.853910 -0.309256 -0.523498 -0.293018 -0.132596 -0.682668 0.192204 0.183088 0.160706 0.160427 0.155459 0.154729 0.155508 0.158503 0.143383 0.227810 0.149220 0.155872 0.159156 0.165849 0.166633 0.167652 0.242186 0.224577 0.191473 0.168496 0.182081 0.150316 0.172770 0.164952 0.163880 0.147908 0.00000 2.1546 -3.1972 -4.6742 6.0590 -129.1180 -130.1964 -140.9589 14.2865 6.2116 -0.9509 4.3064 3.2280 -7.5344 14.2865 6.2116 -0.9509 -2.1857 -14.3784 -9.0162 29.8506 -40.2839 -76.4307 -1.0719 -6.5677 -15.4541 19.1720 -10570.7219 -2323.5857 -1049.6099 11.8270 243.4623 91.3212 -15.1694 -0.4397 7.5969 -2220.1788 -2050.7151 -581.2733 -66.0567 52.5527 52.8887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Allethrin_RR CONF71 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6556943 RMSD=2.490e-09 PG=C01[X(C19H26O3)] 0 -0.1578835742 0.6391435618 -0.1951371271 0 1.0745585975 0.2683985126 -2.0482638035 0 -3.6354224146 -2.3963506285 -0.7026443671 0 3.3182259019 1.7359749225 -0.3519255679 0 3.5356748702 0.2542039738 -0.3375657195 0 2.1524540597 0.8058328228 0.0347149763 0 3.8673999903 2.5765763777 0.7857031979 0 3.2947791571 2.4623903322 -1.6822464889 0 4.3659783541 -0.4435421353 0.6860484099 0 1.0169563009 0.5462076621 -0.8637884825 0 4.1614796508 -1.6977354658 1.1132918762 0 -1.3719632206 0.3718850164 -0.9513366638 0 5.0692890854 -2.3459391634 2.1248612851 0 3.023669247 -2.5593272184 0.6330789497 0 -1.6288737471 -1.1162174154 -1.1686453071 0 -2.5339618302 0.8642953537 -0.1255174673 0 -3.4799858964 -0.0967138658 0.0543332848 0 -3.0196474401 -1.3447115579 -0.6037627492 0 -2.5314718178 2.2733200173 0.3509914517 0 -4.7444056159 0.0711186283 0.7621820318 0 -5.6708013336 -0.8743543018 0.9864389868 0 -6.9484313066 -0.632945934 1.7261295288 0 3.5342938627 -0.2006744066 -1.3254087641 0 1.8944229595 0.8045621902 1.0860721982 0 4.9097059973 2.8481444453 0.5864940568 0 3.2928674198 3.5031160996 0.8832942831 0 3.8317656674 2.0542517554 1.7440678361 0 2.9184564546 1.8358723735 -2.4908224527 0 2.6691371555 3.3592938789 -1.6231170022 0 4.3102665557 2.7798810508 -1.9418312886 0 5.2106147892 0.1118172154 1.08797327 0 -1.3099427556 0.9240820348 -1.8924024948 0 5.8729269124 -1.6781103795 2.4447240303 0 4.5032743615 -2.6543556102 3.0123603977 0 5.5221578598 -3.2560011264 1.7128417412 0 3.4089481886 -3.4718735546 0.1622163249 0 2.4078792251 -2.8840596487 1.4806168032 0 2.375850122 -2.0543682989 -0.0845899267 0 -0.9127465268 -1.7233595166 -0.6078925345 0 -1.5842531754 -1.4236004584 -2.2144631703 0 -1.7132527246 2.423110986 1.0640999845 0 -3.4652600334 2.5640538702 0.8311497415 0 -2.3403397963 2.9516676509 -0.4883167753 0 -4.9365022902 1.0709811225 1.1452642029 0 -5.5063905463 -1.8819832192 0.6203779061 0 -7.8128847459 -0.8687456911 1.0936640986 0 -7.0195858822 -1.2899311094 2.6014441615 0 -7.0400957737 0.4030553941 2.0638531796 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:-.1579,.6391,-.1951;1.0746,.2684,-2.0483;-3.6354,-2.3964,-.7026;3.3182,1.736,-.3519;3.5357,.2542,-.3376;2.1525,.8058,.0347;3.8674,2.5766,.7857;3.2948,2.4624,-1.6822;4.366,-.4435,.686;1.017,.5462,-.8638;4.1615,-1.6977,1.1133;-1.372,.3719,-.9513;5.0693,-2.3459,2.1249;3.0237,-2.5593,.6331;-1.6289,-1.1162,-1.1686;-2.534,.8643,-.1255;-3.48,-.0967,.0543;-3.0196,-1.3447,-.6038;-2.5315,2.2733,.351;-4.7444,.0711,.7622;-5.6708,-.8744,.9864;-6.9484,-.6329,1.7261;3.5343,-.2007,-1.3254;1.8944,.8046,1.0861;4.9097,2.8481,.5865;3.2929,3.5031,.8833;3.8318,2.0543,1.7441;2.9185,1.8359,-2.4908;2.6691,3.3593,-1.6231;4.3103,2.7799,-1.9418;5.2106,.1118,1.088;-1.3099,.9241,-1.8924;5.8729,-1.6781,2.4447;4.5033,-2.6544,3.0124;5.5222,-3.256,1.7128;3.4089,-3.4719,.1622;2.4079,-2.8841,1.4806;2.3758,-2.0544,-.0846;-.9127,-1.7234,-.6079;-1.5843,-1.4236,-2.2145;-1.7133,2.4231,1.0641;-3.4653,2.5641,.8312;-2.3403,2.9517,-.4883;-4.9365,1.071,1.1453;-5.5064,-1.882,.6204;-7.8129,-.8687,1.0937;-7.0196,-1.2899,2.6014;-7.0401,.4031,2.0639; 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_RR CONF71 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 1769.7831387573 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 -0.0474307273 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.256201 0.000000 4.643820 5.576334 0.000000 3.648419 3.172599 8.096440 0.000000 3.716294 2.997296 7.653977 1.497710 0.000000 2.327719 2.406137 6.655614 1.540675 1.534988 0.000000 4.573686 4.599893 9.123460 1.517367 2.600998 2.576928 0.000000 4.178110 3.142761 8.520251 1.515910 2.596591 2.645193 2.536081 0.000000 4.734345 4.337830 8.352505 2.631629 1.491321 2.623902 3.062618 3.898812 0.000000 1.354984 1.217981 5.507199 2.640718 2.589618 1.471077 3.868882 3.087087 3.820674 0.000000 5.082311 4.836341 8.036005 3.827311 2.511312 3.386350 4.296922 5.086536 1.340656 4.339603 0.000000 1.455079 2.683175 3.584442 4.921169 4.947269 3.685394 5.943812 5.165552 6.022452 2.396871 6.258195 0.000000 6.451081 6.340947 9.152559 5.085540 3.895672 4.776013 5.241092 6.384590 2.486753 5.806715 1.505842 7.638016 0.000000 4.586767 4.357139 6.793690 4.416630 3.019977 3.527231 5.206984 5.536414 2.506221 3.988967 1.505841 5.515792 2.540769 0.000000 2.488538 3.162189 2.425311 5.768520 5.407524 4.409171 6.904001 6.108402 6.311151 3.139588 6.250887 1.525672 7.564707 5.193740 0.000000 2.387737 4.132005 3.489714 5.921080 6.103906 4.689519 6.688771 6.241116 7.069530 3.640775 7.275135 1.508206 8.554486 6.571448 2.414484 0.000000 3.411757 5.029721 2.426006 7.052622 7.035355 5.704328 7.852736 7.447292 7.878992 4.634521 7.878874 2.382166 9.079438 6.978319 2.441655 1.360458 0.000000 3.506045 4.631547 1.222661 7.051432 6.752751 5.637653 8.046026 7.451787 7.551370 4.465127 7.391988 2.404657 8.595274 6.287030 1.518405 2.311779 1.484082 0.000000 2.933038 4.772797 4.912706 5.916232 6.431268 4.918609 6.420786 6.173735 7.420810 4.129158 7.819590 2.579917 9.069495 7.368422 3.822688 1.487420 2.569970 3.773596 0.000000 4.719671 6.465127 3.076356 8.307768 8.354801 6.973929 8.968894 8.736241 9.125227 6.005229 9.086634 3.794730 10.198415 8.202372 3.852843 2.510618 1.458758 2.616328 3.148943 0.000000 5.837727 7.484329 3.051597 9.455562 9.369410 8.058048 10.145270 9.931635 10.050511 7.082898 9.867512 4.877304 10.900051 8.863285 4.586945 3.754878 2.504639 3.127074 4.490772 1.342542 0.000000 7.170845 8.912173 4.470410 10.739383 10.722050 9.367875 11.321115 11.230383 11.363693 8.458456 11.177632 6.267017 12.145737 10.215111 6.075440 5.015762 3.887488 4.622808 5.463233 2.506518 1.495914 0.000000 3.951580 2.606309 7.524205 2.178294 1.087543 2.184599 3.504408 2.697520 2.190124 2.666067 2.929473 4.953697 4.343125 3.107999 5.246055 6.276753 7.149449 6.692065 6.761988 8.542176 9.514844 10.926403 0.000000 2.425041 3.283856 6.635099 2.227685 2.241282 1.082559 2.668875 3.517525 2.797565 2.153753 3.376652 3.873954 4.591788 3.577171 4.602908 4.591526 5.546265 5.623434 4.720820 6.687069 7.749923 8.981769 3.084626 0.000000 5.583108 5.320281 10.108701 2.156470 3.077397 3.475332 1.095370 2.811402 3.337776 4.749288 4.637066 6.925038 5.419460 5.727133 7.845362 7.736330 8.907430 9.048282 7.467062 10.047119 11.223372 12.410970 3.852587 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9.151270 9.782217 9.406503 9.520054 10.891212 11.663202 12.883942 4.676101 4.882427 4.986762 5.994988 4.311355 6.740667 7.224060 6.446508 2.341638 8.784969 0.000000 6.546875 6.775581 8.950207 5.656656 4.540702 5.134748 5.720576 7.048467 3.212207 6.117397 2.153696 7.706325 1.096881 2.803434 7.579572 8.470530 8.889539 8.449016 8.991803 9.900055 10.525425 11.699660 5.076979 4.741393 6.027232 6.626648 4.922446 7.277281 7.811254 7.356099 3.443154 8.405677 1.775166 0.000000 7.146706 6.807969 9.509724 5.834416 4.524580 5.538006 6.133251 7.013404 3.209514 6.433712 2.153856 8.233366 1.096842 2.809571 8.001181 9.233497 9.683509 9.054398 9.863518 10.834012 11.466570 12.743476 4.745270 5.481010 6.237335 7.165441 5.572897 7.097692 7.939174 7.159413 3.439436 8.783421 1.774382 1.757512 0.000000 5.454397 4.932062 7.178293 5.233952 3.761582 4.460247 6.097759 6.215349 3.218866 4.787409 2.149050 6.234709 2.806499 1.096764 5.718388 7.362291 7.672076 6.814571 8.266285 8.910103 9.479889 10.852679 3.595759 4.629816 6.509602 7.013124 5.763600 5.954105 7.099266 6.657614 4.116536 6.768590 3.807705 3.160571 2.629961 0.000000 4.669502 4.916171 6.444066 5.052887 3.798211 3.971295 5.694879 6.274936 3.228253 4.381511 2.148815 5.550025 2.790650 1.096799 5.141909 6.407154 6.668623 6.014339 7.229924 7.772027 8.339557 9.626439 4.042666 3.745028 6.317971 6.475802 5.146239 6.189570 6.977169 6.885670 4.121259 6.300905 3.793464 2.605702 3.144996 1.756657 0.000000 3.699599 3.308265 6.052631 3.914874 2.595900 2.871392 4.942447 4.878324 2.673809 3.035908 2.179583 4.547973 3.495898 1.090734 4.253600 5.711963 6.175964 5.466676 6.557471 7.478821 8.202935 9.604237 2.513524 3.126612 5.559263 5.715186 4.726990 4.606338 5.635674 5.528226 3.755417 5.071925 4.332268 3.804868 3.817582 1.771306 1.771803 0.000000 2.514280 3.160878 2.806218 5.471165 4.875683 4.025570 6.578857 6.031419 5.583650 2.990012 5.358256 2.172299 6.606080 4.211202 1.093574 3.091437 3.110504 2.140659 4.417372 4.447344 5.089380 6.562481 4.754952 4.140061 7.498411 6.872181 6.504803 5.558028 6.300312 7.024132 6.613576 2.969289 7.440825 6.580750 7.010192 4.725189 4.090923 3.346383 0.000000 3.219801 3.155909 2.727478 6.122603 5.705386 4.898179 7.397495 6.260123 6.691692 3.531396 6.645491 2.205521 7.996879 5.534557 1.090968 3.240387 3.240659 2.158920 4.598478 4.591423 5.219897 6.702821 5.337180 5.287668 8.262244 7.593085 7.556367 5.565513 6.427838 7.244926 7.709334 2.385494 8.796723 8.117415 8.323611 5.897125 5.632378 4.540556 1.766875 0.000000 2.680931 4.701222 5.481180 5.271913 5.849792 4.314964 5.589700 5.711773 6.731840 3.833218 7.176091 2.895858 8.358943 6.888316 4.185584 2.125714 3.238903 4.322606 1.095648 3.848495 5.151844 6.097939 6.334883 3.954176 6.653747 5.124484 5.598718 5.868139 5.225219 6.741342 7.299492 3.339259 8.733628 8.259636 9.220865 7.861373 6.732256 6.171553 4.541980 5.055967 0.000000 3.961980 5.845597 5.194910 6.935493 7.464207 5.940064 7.332812 7.212879 8.390172 5.199498 8.741259 3.516355 9.930773 8.270095 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5.361742 3.496310 2.119549 3.598003 0.000000 5.968892 7.419884 2.348507 9.586910 9.340230 8.137890 10.381427 10.081480 9.976828 7.117086 9.682181 4.964242 10.692227 8.556920 4.338449 4.115062 2.759331 2.823309 5.117544 2.101270 1.084596 2.205054 9.399301 7.887106 11.439857 10.319659 10.195969 9.720086 9.967121 11.165333 10.910916 5.638993 11.526433 10.320442 11.167376 9.067576 8.023705 7.915580 4.757665 4.861029 5.754878 4.896722 5.883644 3.052913 0.000000 7.907830 9.494812 4.797030 11.522844 11.493443 10.160392 12.181713 11.924024 12.193099 9.154223 12.003042 6.870710 13.007531 10.977300 6.589482 5.688309 4.522196 5.107145 6.190110 3.226266 2.144773 1.096765 11.621390 9.850474 13.264117 11.937134 12.023511 11.632935 11.624543 13.019121 13.060363 7.376929 13.776134 12.591965 13.561185 11.557396 10.424742 10.324936 7.158042 7.074420 6.931285 5.545707 6.859079 3.469694 2.563311 0.000000 7.656707 9.463792 4.857337 11.169103 11.065065 9.752263 11.695010 11.782022 11.576536 8.942329 11.287034 6.876011 12.144265 10.312749 6.580542 5.674314 4.521096 5.125998 6.156660 3.226730 2.144800 1.096753 11.313312 9.281315 12.786387 11.500958 11.387295 11.595970 11.547015 12.867412 12.402955 7.595824 12.899307 11.610634 12.725973 10.930006 9.626765 9.801702 6.912394 7.263172 6.656371 5.533568 7.030870 3.468949 2.562208 1.755027 0.000000 7.247318 9.098091 5.204035 10.719491 10.846008 9.422452 11.195147 11.184085 11.520139 8.573661 11.436441 6.420286 12.417644 10.587832 6.483715 5.031037 4.118534 5.131751 5.172956 2.659835 2.160455 1.093507 11.120670 8.996827 12.286530 10.852383 11.001186 11.044039 10.798254 12.268885 12.292968 6.982699 13.085200 11.979016 13.089008 11.305477 10.020455 9.965680 7.014576 7.169859 5.784063 4.355333 5.924247 2.390614 3.107615 1.776499 1.776409 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:-.1324,-.7044,.0007;1.1011,-.9028,1.8794;-3.7712,1.7784,1.4705;3.4026,-1.5855,-.1948;3.5346,-.174,.2885;2.1805,-.6494,-.2561;3.984,-1.964,-1.5443;3.4384,-2.7147,.8159;4.31,.8729,-.4373;1.0439,-.7717,.6699;4.0283,2.1835,-.422;-1.3497,-.7765,.7946;4.884,3.1843,-1.1525;2.8494,2.7671,.3109;-1.6886,.5357,1.4952;-2.4924,-1.0317,-.1561;-3.4942,-.1229,-.0107;-3.0975,.8582,1.0298;-2.4154,-2.1979,-1.0763;-4.7562,-.1181,-.7424;-5.7381,.7921,-.6439;-7.0095,.7375,-1.4304;3.5202,-.0763,1.3716;1.9089,-.312,-1.2482;5.0427,-2.2251,-1.4403;3.4623,-2.8366,-1.9499;3.9059,-1.1545,-2.2731;3.0375,-2.4175,1.7849;2.8645,-3.5752,.4561;4.4738,-3.0407,.9613;5.1797,.5341,-.9961;-1.2437,-1.6068,1.4973;5.7203,2.7099,-1.6719;4.2896,3.7379,-1.8897;5.2894,3.9292,-.4569;3.1879,3.4907,1.0624;2.2049,3.3198,-.3834;2.2411,2.0144,.8141;-1.0159,1.3361,1.1745;-1.6479,.478,2.5838;-1.5994,-2.0527,-1.7929;-3.3373,-2.3655,-1.6323;-2.1747,-3.1053,-.5108;-4.8957,-.9419,-1.439;-5.6269,1.6273,.039;-7.8776,.6975,-.7613;-7.1297,1.6439,-2.0361;-7.046,-.1296,-2.0956; 0.4669797 0.1190301 0.1073553 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= 1.19D-06 NBF= 1092 NBsUse= 1089 1.00D-06 EigRej= 7.04D-07 NBFU= 1089 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= 1196 1196 1196 1196 1196 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.662497573477 -965.718650607706 -0.056153034229 -965.718696620114 -0.000046012407 -965.718862161217 -0.000165541104 -965.718884237489 -0.000022076272 -965.718887900654 -0.000003663165 -965.718888046308 -0.000000145654 -965.718888080445 -0.000000034137 -965.718888081122 -0.000000000677 -965.718888081253 -0.000000000131 -965.718888081293 -0.000000000040 -965.718888081233 0.000000000060 -965.718888081 12 9.610770620329e+02 -5.787174069716e+03 2.090642097964e+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. PT13216.900S 2025-01-27T16:49:42.000 -19.17247 -19.11737 -19.11546 -10.30545 -10.26429 -10.24095 -10.20682 -10.19697 -10.18965 -10.18426 -10.18183 -10.17634 -10.17495 -10.17473 -10.17194 -10.16921 -10.15951 -10.15882 -10.15705 -10.15573 -10.15516 -10.15380 -1.10909 -1.04605 -1.02311 -0.88289 -0.86925 -0.80594 -0.80041 -0.76118 -0.74572 -0.73158 -0.70710 -0.68951 -0.68716 -0.67795 -0.67050 -0.62966 -0.58286 -0.57254 -0.55374 -0.55089 -0.52458 -0.52253 -0.50195 -0.49301 -0.48363 -0.46881 -0.46027 -0.45786 -0.45077 -0.44386 -0.43418 -0.42852 -0.42623 -0.42194 -0.41816 -0.40966 -0.40749 -0.40194 -0.39712 -0.39611 -0.39376 -0.38379 -0.37998 -0.37750 -0.37461 -0.36654 -0.36534 -0.36237 -0.35665 -0.35092 -0.34524 -0.33283 -0.31833 -0.31456 -0.30102 -0.28968 -0.28096 -0.25829 -0.23464 -0.23383 -0.06197 -0.01837 -0.01506 0.00290 0.01155 0.01328 0.01662 0.02021 0.02468 0.02956 0.03452 0.03921 0.04231 0.04422 0.04699 0.05028 0.05429 0.05512 0.05995 0.05997 0.06408 0.06725 0.07010 0.07139 0.07445 0.07839 0.07998 0.08674 0.08835 0.08978 0.09201 0.09628 0.09939 0.10307 0.10442 0.10828 0.10962 0.11281 0.12026 0.12137 0.12630 0.12782 0.13363 0.13398 0.13767 0.14119 0.14458 0.14637 0.14741 0.15120 0.15616 0.15966 0.16167 0.16509 0.16682 0.16956 0.17038 0.17511 0.17837 0.18160 0.18406 0.18645 0.18824 0.19180 0.19285 0.19494 0.19665 0.20187 0.20292 0.20551 0.20757 0.20964 0.21207 0.21435 0.21664 0.21892 0.22104 0.22439 0.22521 0.22900 0.22937 0.23250 0.23453 0.23617 0.23789 0.24215 0.24368 0.24801 0.25095 0.25309 0.25693 0.25963 0.26140 0.26271 0.26467 0.26539 0.26847 0.27423 0.27781 0.27792 0.27939 0.28583 0.28877 0.29062 0.29379 0.29723 0.29910 0.30159 0.30704 0.30985 0.31208 0.31414 0.31626 0.31723 0.32103 0.32708 0.32978 0.33399 0.33819 0.34016 0.34309 0.34451 0.34739 0.35358 0.35607 0.35832 0.36339 0.36644 0.36946 0.37520 0.37868 0.38038 0.38261 0.38818 0.39257 0.39423 0.39685 0.40120 0.40462 0.40990 0.41290 0.41444 0.42021 0.42099 0.42504 0.42743 0.43152 0.43604 0.43671 0.43800 0.44684 0.44709 0.45212 0.45550 0.45848 0.45938 0.46258 0.46499 0.46959 0.47263 0.47851 0.48112 0.48425 0.48748 0.49041 0.49702 0.50691 0.50933 0.51209 0.51691 0.52539 0.52668 0.52862 0.53580 0.54029 0.54197 0.54711 0.55099 0.55456 0.55787 0.56415 0.56569 0.56962 0.57170 0.57267 0.57820 0.57910 0.58495 0.58519 0.58704 0.58971 0.59414 0.59878 0.60296 0.60389 0.60527 0.60780 0.61112 0.61767 0.61790 0.62058 0.62154 0.62556 0.62999 0.63300 0.63757 0.64035 0.64663 0.64879 0.65174 0.65435 0.65869 0.65964 0.66518 0.66833 0.66907 0.67265 0.67550 0.67886 0.68377 0.68552 0.69471 0.69785 0.70052 0.70451 0.70965 0.71042 0.71574 0.71802 0.72053 0.72322 0.72548 0.73469 0.73693 0.73957 0.74437 0.74779 0.75549 0.75986 0.76415 0.77168 0.77692 0.77900 0.78258 0.78547 0.78972 0.79766 0.80438 0.81177 0.81572 0.81874 0.82295 0.83080 0.83177 0.84785 0.85356 0.85638 0.86170 0.86561 0.86724 0.87356 0.87515 0.88020 0.88034 0.88453 0.89326 0.90214 0.90609 0.90903 0.91526 0.92092 0.92386 0.92710 0.92956 0.93959 0.94729 0.95286 0.95814 0.96703 0.97299 0.97372 0.98746 0.98932 0.99198 0.99980 1.00323 1.01016 1.01129 1.01993 1.02321 1.03023 1.03151 1.03759 1.04275 1.04745 1.05283 1.05595 1.06053 1.06886 1.07038 1.07669 1.07885 1.08460 1.09731 1.09975 1.10422 1.10872 1.10933 1.11456 1.11538 1.11974 1.12263 1.12424 1.12883 1.12986 1.13750 1.14206 1.14889 1.15268 1.15592 1.16195 1.16849 1.17077 1.17327 1.17711 1.17764 1.18697 1.18868 1.19346 1.19742 1.20037 1.20159 1.20997 1.21686 1.22511 1.22722 1.22853 1.23373 1.23846 1.23969 1.24495 1.25077 1.25352 1.26217 1.26736 1.27112 1.27323 1.27932 1.28098 1.28366 1.29072 1.29366 1.30058 1.30098 1.30517 1.30937 1.31183 1.31507 1.32154 1.32790 1.32885 1.33312 1.33658 1.34039 1.34499 1.35825 1.36001 1.36061 1.36466 1.37181 1.37729 1.38625 1.38931 1.39451 1.39680 1.40016 1.40307 1.40778 1.41091 1.41675 1.41694 1.42605 1.43265 1.43497 1.44013 1.44571 1.44906 1.45493 1.45701 1.46449 1.46730 1.47830 1.48017 1.48335 1.48801 1.49155 1.50251 1.50847 1.51027 1.51417 1.51894 1.52257 1.52658 1.52789 1.53060 1.54429 1.54520 1.54916 1.55341 1.56013 1.56607 1.57172 1.57602 1.58566 1.59471 1.60404 1.60674 1.61379 1.61629 1.62132 1.63257 1.63469 1.64397 1.65159 1.65334 1.66253 1.66792 1.67833 1.68389 1.68681 1.69474 1.70327 1.70901 1.71470 1.72058 1.72908 1.73831 1.74913 1.76007 1.76239 1.77084 1.77596 1.79338 1.80739 1.81558 1.82006 1.83114 1.83762 1.84772 1.85475 1.86028 1.86503 1.86584 1.87144 1.87892 1.88721 1.89985 1.90424 1.91089 1.91562 1.93089 1.93549 1.95501 1.95793 1.96150 1.97525 1.98191 1.99342 2.00153 2.00542 2.01236 2.01727 2.02484 2.03874 2.04635 2.05439 2.07117 2.07865 2.08156 2.08676 2.09371 2.10157 2.10638 2.11330 2.12079 2.12979 2.13305 2.14448 2.15124 2.15747 2.16439 2.17081 2.18402 2.19361 2.19762 2.20282 2.21229 2.22103 2.22464 2.23401 2.24967 2.26201 2.26653 2.27193 2.28414 2.29280 2.30296 2.30529 2.31442 2.32113 2.33233 2.34172 2.35621 2.36510 2.37508 2.38505 2.41182 2.41868 2.43199 2.45172 2.45880 2.47753 2.48397 2.49123 2.50534 2.52415 2.54480 2.55668 2.56791 2.61105 2.61505 2.62862 2.64625 2.65802 2.67747 2.68893 2.70055 2.70528 2.70961 2.72584 2.72776 2.74351 2.77287 2.78332 2.78525 2.79475 2.80157 2.80862 2.81465 2.81882 2.82170 2.83824 2.84339 2.85497 2.87227 2.87513 2.87745 2.88422 2.88991 2.89959 2.90964 2.91553 2.92810 2.92844 2.93471 2.94132 2.95113 2.95306 2.95512 2.95922 2.96597 2.97172 2.97798 2.98351 2.98622 2.99018 3.00196 3.01180 3.01667 3.02292 3.02559 3.03020 3.03748 3.04125 3.04637 3.05602 3.06312 3.06871 3.07279 3.08205 3.08908 3.09761 3.10032 3.11069 3.11562 3.12350 3.13011 3.13930 3.14382 3.15123 3.16244 3.17090 3.17736 3.18559 3.18941 3.19313 3.20399 3.20692 3.21146 3.22323 3.22748 3.23259 3.24012 3.24414 3.25324 3.25588 3.25790 3.26302 3.27345 3.27390 3.28228 3.28690 3.28931 3.29614 3.30003 3.30401 3.30852 3.32339 3.32965 3.33352 3.33725 3.35260 3.35669 3.35679 3.36804 3.37471 3.37959 3.38293 3.38870 3.40121 3.40379 3.40536 3.42066 3.43584 3.44079 3.44860 3.45479 3.46828 3.47379 3.48551 3.51091 3.51344 3.51951 3.52776 3.54105 3.54995 3.55700 3.56484 3.57591 3.58786 3.59373 3.59451 3.60087 3.60671 3.62541 3.63090 3.64287 3.64469 3.65350 3.66768 3.67811 3.68382 3.69386 3.70076 3.71077 3.72565 3.72902 3.73555 3.73746 3.74261 3.75026 3.76856 3.77607 3.77699 3.79703 3.80062 3.81761 3.83138 3.83945 3.84482 3.85755 3.85989 3.88485 3.89113 3.90410 3.91615 3.91667 3.91974 3.93317 3.95249 3.96604 3.96898 3.97710 3.98589 3.99961 4.00782 4.01824 4.02981 4.03651 4.06220 4.06748 4.07595 4.08309 4.09779 4.12083 4.12558 4.12719 4.13475 4.15817 4.16201 4.17458 4.18936 4.20100 4.21566 4.23704 4.23898 4.25043 4.26755 4.27804 4.28333 4.30562 4.30643 4.31296 4.32226 4.32708 4.33733 4.34336 4.34611 4.34685 4.35522 4.35817 4.36171 4.36437 4.37307 4.38054 4.38761 4.39045 4.39331 4.40108 4.40870 4.41521 4.41691 4.42641 4.43162 4.43480 4.43885 4.44644 4.45803 4.46723 4.47989 4.48921 4.49642 4.49773 4.50305 4.52793 4.53717 4.54408 4.55041 4.55382 4.55698 4.55802 4.56954 4.58280 4.58572 4.58930 4.59885 4.60494 4.61050 4.63172 4.63354 4.64741 4.65583 4.65679 4.66669 4.68218 4.69720 4.70000 4.70401 4.71229 4.73061 4.74912 4.76140 4.76793 4.77530 4.78383 4.79393 4.80013 4.81676 4.83725 4.84709 4.86500 4.89140 4.90288 4.93513 4.94670 4.96259 4.98629 5.01017 5.01717 5.08927 5.10844 5.11906 5.12379 5.14071 5.18503 5.21598 5.24525 5.29763 5.32258 5.34382 5.34966 5.36938 5.39654 5.43082 5.44858 5.48345 5.49862 5.53811 5.55126 5.55630 5.56264 5.57045 5.59501 5.60036 5.60885 5.61819 5.63055 5.66122 5.69420 5.72383 5.73099 5.74545 5.75451 5.75896 5.76367 5.76583 5.77302 5.78830 5.78894 5.79684 5.81182 5.82193 5.82850 5.83511 5.85263 5.85814 5.86474 5.86779 5.90403 5.93366 5.97243 6.00547 6.02402 6.06308 6.09636 6.16794 6.22649 6.30967 6.35256 6.44434 6.60136 6.62892 6.75214 6.95164 7.09204 7.10673 7.11805 7.15606 7.15896 7.16710 7.20472 7.20642 7.22625 7.24909 7.26321 7.27144 7.28679 7.29146 7.29794 7.30363 7.30959 7.31611 7.34469 7.35004 7.36932 7.37083 7.38038 7.39578 7.41178 7.42935 7.44675 7.45898 7.46504 7.47157 7.47324 7.49024 7.49949 7.51025 7.57650 7.58039 7.59559 7.59920 7.62295 7.63272 7.65689 7.67233 7.71175 7.72544 7.73026 7.74793 7.75921 7.76302 7.78068 7.78256 7.80664 7.81765 7.83962 7.86382 7.87093 7.89690 7.92709 7.94040 7.94401 7.96746 8.00461 8.02580 8.04766 8.05048 8.06496 8.07530 8.08053 8.08096 8.08729 8.11105 8.11900 8.13492 8.13749 8.14632 8.15877 8.17616 8.21566 8.25097 8.28012 8.30976 8.33238 8.40162 8.41879 8.45090 8.46079 8.50391 8.58169 8.60626 8.61318 8.65957 8.70402 8.74790 8.76632 8.80277 9.05625 9.32124 14.40180 14.44722 14.45850 14.46985 14.47352 14.49267 14.60522 14.67203 14.69899 14.80860 14.82111 14.99085 15.04582 15.08971 15.24447 24.19666 24.20817 24.33103 24.35211 24.45030 24.45219 24.45605 24.53390 24.54112 24.54149 24.58526 24.66263 24.70263 24.77870 25.08523 25.17021 25.57763 25.73599 25.75283 50.26531 50.42650 50.50692 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 -0.478260 -0.771083 -0.874889 0.480206 -0.025593 -0.125268 -0.438441 -0.476977 -0.752347 0.293846 0.533809 0.515277 -0.634780 -0.556266 -0.197501 0.355168 0.291067 -0.088675 -0.458614 -0.177691 -0.102149 -0.566302 0.152467 0.127843 0.156723 0.151299 0.166689 0.163245 0.151782 0.148491 0.140949 0.161988 0.140024 0.165300 0.166424 0.164543 0.171323 0.222358 0.223970 0.173617 0.186048 0.156299 0.176746 0.141125 0.166997 0.168452 0.167127 0.143632 -0.00000 2.1157 -3.1955 -4.6981 6.0630 -129.0804 -130.1648 -140.7378 14.2364 6.2707 -0.9277 4.2472 3.1629 -7.4101 14.2364 6.2707 -0.9277 -2.6110 -14.3105 -8.5246 28.6698 -40.4037 -74.2906 -1.2803 -6.3916 -15.1946 19.3763 -10573.2735 -2323.9763 -1048.3237 11.6469 241.3286 89.6010 -14.4349 -0.3993 7.1077 -2220.5226 -2050.2523 -581.1734 -64.8127 52.0540 52.0598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin_RR CONF71octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7188881 RMSD=1.158e-09 Dipole=0.7450537,1.8483312,1.3109064 Quadrupole=4.451358,-0.2782293,-4.1731287,-11.376709,-0.7886069,-2.9089217 PG=C01 [X(C19H26O3)] 0 -0.1578835742 0.6391435618 -0.1951371271 0 1.0745585975 0.2683985126 -2.0482638035 0 -3.6354224146 -2.3963506285 -0.7026443671 0 3.3182259019 1.7359749225 -0.3519255679 0 3.5356748702 0.2542039738 -0.3375657195 0 2.1524540597 0.8058328228 0.0347149763 0 3.8673999903 2.5765763777 0.7857031979 0 3.2947791571 2.4623903322 -1.6822464889 0 4.3659783541 -0.4435421353 0.6860484099 0 1.0169563009 0.5462076621 -0.8637884825 0 4.1614796508 -1.6977354658 1.1132918762 0 -1.3719632206 0.3718850164 -0.9513366638 0 5.0692890854 -2.3459391634 2.1248612851 0 3.023669247 -2.5593272184 0.6330789497 0 -1.6288737471 -1.1162174154 -1.1686453071 0 -2.5339618302 0.8642953537 -0.1255174673 0 -3.4799858964 -0.0967138658 0.0543332848 0 -3.0196474401 -1.3447115579 -0.6037627492 0 -2.5314718178 2.2733200173 0.3509914517 0 -4.7444056159 0.0711186283 0.7621820318 0 -5.6708013336 -0.8743543018 0.9864389868 0 -6.9484313066 -0.632945934 1.7261295288 0 3.5342938627 -0.2006744066 -1.3254087641 0 1.8944229595 0.8045621902 1.0860721982 0 4.9097059973 2.8481444453 0.5864940568 0 3.2928674198 3.5031160996 0.8832942831 0 3.8317656674 2.0542517554 1.7440678361 0 2.9184564546 1.8358723735 -2.4908224527 0 2.6691371555 3.3592938789 -1.6231170022 0 4.3102665557 2.7798810508 -1.9418312886 0 5.2106147892 0.1118172154 1.08797327 0 -1.3099427556 0.9240820348 -1.8924024948 0 5.8729269124 -1.6781103795 2.4447240303 0 4.5032743615 -2.6543556102 3.0123603977 0 5.5221578598 -3.2560011264 1.7128417412 0 3.4089481886 -3.4718735546 0.1622163249 0 2.4078792251 -2.8840596487 1.4806168032 0 2.375850122 -2.0543682989 -0.0845899267 0 -0.9127465268 -1.7233595166 -0.6078925345 0 -1.5842531754 -1.4236004584 -2.2144631703 0 -1.7132527246 2.423110986 1.0640999845 0 -3.4652600334 2.5640538702 0.8311497415 0 -2.3403397963 2.9516676509 -0.4883167753 0 -4.9365022902 1.0709811225 1.1452642029 0 -5.5063905463 -1.8819832192 0.6203779061 0 -7.8128847459 -0.8687456911 1.0936640986 0 -7.0195858822 -1.2899311094 2.6014441615 0 -7.0400957737 0.4030553941 2.0638531796