Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Bioallethrin CONF203 octanol EM64L-G16RevC.01 9-Oct-2024 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:-.5385,-.2271,.2927;.6651,.4685,2.039;-4.5917,1.789,.6342;2.6564,1.3856,-.2024;3.1317,.0799,.3577;1.6976,.2088,-.1092;3.0839,1.7757,-1.5959;2.5188,2.5669,.725;4.0434,-.8142,-.3936;.5962,.176,.8688;5.3149,-1.0788,-.0802;-1.7151,-.2878,1.1062;6.0352,-.4831,1.0898;6.1348,-2.0148,-.9155;-2.3729,1.0722,1.3066;-2.7223,-1.1046,.3409;-3.8569,-.4254,.1185;-3.7368,.9303,.6697;-2.3992,-2.4894,-.0759;-5.0663,-.8831,-.6203;-4.9554,-.7677,-2.1137;-3.8899,-.3772,-2.802;3.2505,.078,1.4369;1.4636,-.2602,-1.059;4.0853,2.2116,-1.5769;3.1059,.9323,-2.2853;2.4065,2.5242,-2.0118;1.7008,3.2202,.414;2.3476,2.2833,1.7609;3.4361,3.1586,.6977;3.6304,-1.2893,-1.2791;-1.4773,-.7755,2.0556;6.9134,.0737,.7521;6.4073,-1.2644,1.7578;5.4234,.1975,1.6792;5.5723,-2.4156,-1.7589;6.496,-2.8586,-.3212;7.0231,-1.5141,-1.3102;-1.8191,1.8789,.8213;-2.4739,1.3395,2.3594;-3.2692,-3.0185,-.4608;-1.6366,-2.4894,-.8584;-1.9893,-3.0595,.7605;-5.9386,-.3104,-.2913;-5.2953,-1.9236,-.3695;-5.855,-1.0461,-2.6545;-3.914,-.3424,-3.8838;-2.958,-.0885,-2.33; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500949/Gau-3395648.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500949/" 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 Bioallethrin CONF203 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3349 1.4318 1.2082 1.2123 1.4982 1.5208 1.5089 1.5081 1.5136 1.4815 1.0858 1.4733 1.0849 1.0923 1.0895 1.0918 1.0922 1.0876 1.0919 1.3361 1.0865 1.4975 1.4987 1.524 1.5057 1.0935 1.0933 1.0933 1.0885 1.0902 1.0934 1.0934 1.5119 1.0923 1.091 1.341 1.4818 1.4684 1.4892 1.0886 1.0926 1.0921 1.502 1.0941 1.0945 1.3273 1.0859 1.0827 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.7822 118.7284 118.7945 115.8048 120.7241 113.0351 122.1137 114.07 118.5541 114.2308 115.8273 121.9528 114.6361 120.1097 115.952 114.2216 110.2941 112.9498 110.6814 107.5449 107.5695 107.5904 111.2076 113.3227 109.4159 108.0138 107.3301 107.3064 125.8869 116.314 117.7987 122.6559 110.8357 126.5081 124.2107 120.9052 114.8825 113.0496 106.4916 109.4826 105.2013 112.1937 110.1737 110.3437 110.9011 113.6667 106.2169 107.4809 107.8949 112.2402 111.0831 111.0797 107.8939 107.9524 106.337 104.4889 112.4518 112.6752 109.8485 110.2461 107.1412 112.059 120.2706 127.6703 109.6391 127.865 122.4371 125.5912 125.8254 108.5789 112.2996 110.7057 110.7427 107.737 108.4883 106.6501 114.1837 109.7184 110.3863 108.5201 108.439 105.1874 126.6913 114.4785 118.8289 120.6481 122.8768 116.4726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 1.034 -178.7891 79.9675 -164.9984 -45.9044 2.1788 149.7121 -141.9607 5.5726 -141.7926 3.0915 0.6716 145.5557 -81.8732 38.4992 159.2057 -150.4699 -30.0976 90.6089 64.2189 -175.4088 -54.7023 -147.786 -25.8805 93.8188 -77.2678 44.6378 164.3371 66.1463 -171.9481 -52.2488 135.6577 -8.4075 -6.418 -150.4832 111.4247 -68.3732 -177.0717 3.1304 -35.5831 144.619 134.3993 -45.4154 -155.263 24.9223 -10.6168 169.5685 -1.0568 179.4241 178.7384 -0.7807 -120.6857 121.8996 0.131 58.8595 -58.5553 179.6761 0.0907 -120.8007 121.0549 -179.4709 59.6377 -58.5067 117.2538 -1.8394 -123.055 1.449 -117.6441 121.1403 -118.3407 122.5662 1.3505 -122.1589 57.7057 -1.9221 177.9424 119.1991 -60.9364 178.6273 -0.6421 -60.5326 120.198 57.3149 -121.9545 1.5515 178.785 -178.3007 -1.0671 169.8975 -69.6363 48.443 -10.2611 110.2051 -131.7157 -179.8048 -0.5376 2.7827 -177.95 -81.2072 156.7305 41.2574 95.7053 -26.357 -141.83 3.7745 -176.6507 126.4917 -53.9335 -119.7472 59.8276 179.1848 -0.2245 -0.3735 -179.7828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1786.0401524133 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= 1.45D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.11D-07 NBFU= 639 Berny optimization. local minimum Step number 38 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00129 0.00198 0.00219 0.00473 0.00593 0.00651 0.00751 0.00783 0.00962 0.01092 0.01193 0.01356 0.01434 0.01688 0.01746 0.01900 0.02073 0.02154 0.02487 0.02643 0.02791 0.03027 0.03100 0.03196 0.03433 0.04440 0.04569 0.04582 0.04741 0.05061 0.05407 0.05575 0.05652 0.05748 0.05932 0.05969 0.06102 0.06546 0.06888 0.07079 0.07168 0.07342 0.07492 0.07594 0.07753 0.08366 0.09797 0.09904 0.10285 0.10477 0.13199 0.13739 0.14140 0.15039 0.15601 0.15759 0.15937 0.15989 0.15996 0.15998 0.16000 0.16007 0.16009 0.16025 0.16044 0.16064 0.16093 0.16184 0.16212 0.16359 0.16543 0.16794 0.17039 0.18813 0.20210 0.21761 0.21885 0.23116 0.23393 0.24399 0.24799 0.24952 0.25042 0.25171 0.25397 0.26010 0.26700 0.28563 0.29107 0.29924 0.30265 0.31436 0.31640 0.32042 0.32252 0.32756 0.32882 0.33232 0.33957 0.34275 0.34354 0.34379 0.34423 0.34429 0.34446 0.34482 0.34495 0.34517 0.34538 0.34569 0.34576 0.34589 0.34613 0.34633 0.34697 0.34804 0.34838 0.35013 0.35134 0.35146 0.35213 0.35308 0.35347 0.35428 0.35669 0.35746 0.35919 0.36837 0.38813 0.40490 0.42074 0.56533 0.56925 0.60665 0.62908 0.96800 1.00006 -2.49327277e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-0.46144 -2.47895 0.09683 -3.05204 2.22332 -0.92556 -2.06304 1.07127 3.13716 -0.00761 0.00317 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000984 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.972577e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4546 1.2172 1.2242 1.5094 1.5366 1.5174 1.5164 1.5344 1.4796 1.0838 1.4734 1.0831 1.0953 1.0911 1.0947 1.0954 1.09 1.095 1.3429 1.0871 1.5064 1.508 1.5302 1.5111 1.0927 1.0968 1.0968 1.0902 1.0928 1.0971 1.097 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0904 1.0953 1.0959 1.5115 1.0961 1.0965 1.3315 1.0886 1.0853 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0213 120.1323 118.0641 115.6727 119.832 113.1068 123.5861 113.1675 119.3626 112.3016 116.0195 121.6474 114.9778 119.3374 117.0696 114.1238 110.0877 112.8791 110.0323 108.0236 107.8372 107.82 110.6571 112.5536 109.3973 108.2206 107.7703 108.0945 126.8674 115.6916 117.4407 122.5035 110.8524 126.6436 125.0784 120.7434 114.1781 113.2301 107.2192 107.9112 105.3892 112.3376 110.6363 110.1587 110.2325 113.8548 106.4008 107.8982 107.9908 112.2116 110.7265 110.7632 108.2401 108.2406 106.4409 104.1364 111.0484 113.6759 109.253 110.739 107.9228 111.7362 120.2055 128.0558 109.6378 128.2677 122.0797 125.2058 126.0734 108.7195 112.2721 109.7916 110.3214 108.4624 109.2094 106.6057 114.9855 108.7464 110.1583 108.2974 108.3901 105.8597 126.6287 114.2234 119.1466 120.9412 122.2388 116.8197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 -0.3704 179.8661 77.9787 -166.2129 -47.0081 3.2586 152.2338 -142.1962 6.779 -140.9429 3.8184 0.0974 144.8588 -83.0137 37.7771 158.2686 -152.344 -31.5533 88.9382 64.0282 -175.1811 -54.6896 -151.2744 -30.0487 90.1351 -81.0179 40.2078 160.3915 60.9479 -177.8264 -57.6426 134.3551 -10.1084 -6.4313 -150.8948 142.3547 -37.8575 -145.2137 34.5741 -5.8228 173.965 129.0073 -50.7441 -161.4815 18.767 -16.0282 164.2204 -0.2378 179.8335 179.9776 0.0489 -121.7135 121.1658 -0.3614 58.2193 -58.9014 179.5714 -0.1535 -121.2174 120.9369 179.9105 58.8466 -58.9991 122.9078 5.4387 -116.4841 6.0187 -111.4504 126.6267 -114.5315 127.9994 6.0766 -126.5835 53.9548 -5.6801 174.8583 115.9801 -63.4816 174.9026 -4.7147 -66.3936 113.989 52.3442 -127.2732 2.7378 -178.6541 -177.8531 0.755 175.6149 -63.6494 53.554 -3.75 116.9857 -125.8109 -178.2257 1.3875 3.064 -177.3228 -83.2953 155.1091 39.5137 95.1575 -26.4381 -142.0335 5.5467 -174.8711 127.3857 -53.0321 -118.2044 61.3778 179.7455 -0.4358 0.1818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0487292272 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:-.5385,-.2271,.2927;.6651,.4685,2.039;-4.5917,1.789,.6342;2.6564,1.3856,-.2024;3.1317,.0799,.3577;1.6976,.2088,-.1092;3.0839,1.7757,-1.5959;2.5188,2.5669,.7251;4.0434,-.8142,-.3936;.5962,.176,.8688;5.3149,-1.0788,-.0802;-1.7151,-.2878,1.1063;6.0352,-.4831,1.0898;6.1348,-2.0148,-.9155;-2.3729,1.0722,1.3066;-2.7223,-1.1046,.3409;-3.8569,-.4254,.1185;-3.7368,.9303,.6697;-2.3992,-2.4894,-.0759;-5.0663,-.8831,-.6203;-4.9554,-.7677,-2.1137;-3.8898,-.3772,-2.802;3.2505,.078,1.4369;1.4636,-.2602,-1.059;4.0853,2.2116,-1.5769;3.1059,.9323,-2.2853;2.4065,2.5242,-2.0118;1.7008,3.2202,.414;2.3476,2.2833,1.7609;3.4361,3.1586,.6977;3.6304,-1.2893,-1.2791;-1.4773,-.7755,2.0556;6.9134,.0737,.7521;6.4073,-1.2644,1.7578;5.4233,.1975,1.6792;5.5723,-2.4155,-1.7589;6.496,-2.8586,-.3212;7.0231,-1.5141,-1.3102;-1.8191,1.879,.8213;-2.4739,1.3395,2.3594;-3.2692,-3.0185,-.4608;-1.6366,-2.4894,-.8584;-1.9893,-3.0595,.7605;-5.9386,-.3104,-.2913;-5.2953,-1.9236,-.3695;-5.855,-1.0461,-2.6545;-3.914,-.3424,-3.8838;-2.958,-.0885,-2.33; 0.000000 2.232047 0.000000 4.539798 5.599183 0.000000 3.612889 3.135376 7.307317 0.000000 3.683573 3.010370 7.915077 1.498210 0.000000 2.313364 2.397584 6.527268 1.520792 1.513648 0.000000 4.549721 4.557736 7.993041 1.508948 2.587436 2.566635 0.000000 4.164155 3.092946 7.153510 1.508123 2.587608 2.632642 2.516402 0.000000 4.670019 4.356157 9.077296 2.607591 1.481539 2.574858 3.012259 3.873918 0.000000 1.334871 1.208176 5.437928 2.618221 2.588306 1.473329 3.850074 3.071402 3.802271 0.000000 5.926771 5.339134 10.338057 3.627159 2.510115 3.839720 3.927235 4.664500 1.336068 4.974074 0.000000 1.431828 2.665972 3.579198 4.860364 4.918081 3.656625 5.881430 5.120653 5.973877 2.369341 7.173209 0.000000 6.626761 5.535775 10.876599 4.071633 3.046812 4.553075 4.585320 4.669041 2.505490 5.483229 1.497519 7.752805 0.000000 7.013466 6.694349 11.486022 4.916406 3.876516 5.028243 4.913143 6.062878 2.467387 6.217701 1.498681 8.288065 2.525317 0.000000 2.466022 3.182792 2.426722 5.260122 5.673260 4.395352 6.220668 5.147935 6.900567 3.132155 8.102624 1.523963 8.553470 9.319271 0.000000 2.353999 4.102698 3.457398 5.951985 5.972633 4.632829 6.764583 6.410636 6.811599 3.595940 8.048248 1.505708 8.811369 8.991967 2.406862 0.000000 3.328939 4.993593 2.389472 6.768011 7.010967 5.595290 7.480636 7.069093 7.926425 4.555773 9.197230 2.362605 9.939857 10.170084 2.420095 1.340957 0.000000 3.422089 4.632985 1.212259 6.468395 6.927956 5.537140 7.236699 6.466378 8.043908 4.402641 9.302243 2.400288 9.882574 10.422804 1.511940 2.297374 1.468396 0.000000 2.952342 4.755189 4.859625 6.371089 6.113949 4.905664 7.111022 7.098913 6.664404 4.119384 7.842036 2.590834 8.747769 8.588380 3.820606 1.481834 2.534298 3.746880 0.000000 4.665326 6.461216 2.989805 8.059884 8.312132 6.870564 8.628327 8.440771 9.112786 5.950058 10.397123 3.816494 11.239572 11.262068 3.845829 2.543128 1.489232 2.592269 3.160702 0.000000 5.058895 7.096698 3.770904 8.138151 8.498711 7.016773 8.448001 8.662707 9.161850 6.372326 10.474353 4.593229 11.451515 11.224317 4.664006 3.335488 2.511244 3.480694 3.694712 1.501962 0.000000 4.564130 6.700595 4.122179 7.260750 7.713290 6.230151 7.397527 7.885359 8.302244 5.822849 9.624350 4.473451 10.661312 10.331260 4.613289 3.430762 2.921055 3.712870 3.756955 2.529823 1.327318 0.000000 3.969769 2.683236 8.066766 2.179562 1.085783 2.195240 3.479730 2.690137 2.185295 2.716234 2.810952 4.990109 2.861733 4.269979 5.712149 6.186620 7.246238 7.080802 6.387485 8.621258 8.981107 8.316312 0.000000 2.415864 3.281225 6.613051 2.205724 2.214785 1.084860 2.656841 3.505523 2.721197 2.158500 4.057201 3.846219 5.056329 4.991968 4.699997 4.493792 5.451759 5.607966 4.566950 6.574218 6.524869 5.631257 3.088251 0.000000 5.551742 5.273674 8.964223 2.147868 3.032545 3.444783 1.092286 2.806955 3.249229 4.722203 3.818276 6.862332 4.263189 4.743496 7.163872 7.811412 8.538574 8.238542 8.148707 9.707963 9.534120 8.473832 3.785844 3.640259 0.000000 4.612152 4.987291 8.277122 2.178565 2.777182 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0.5377707 0.1124793 0.1085492 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= 651 651 651 651 651 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= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 1.46431705e+00 2.00738364e+00 -2.53699769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 -0.002431865 -0.004024356 -0.011670098 0.001616038 0.003796625 0.015453231 -0.012192638 0.013613349 -0.000043285 0.001893270 0.006615655 -0.001369660 0.006143967 -0.004160104 0.004254792 -0.007442107 -0.004598894 -0.002565771 0.000528666 0.000933018 -0.004663058 -0.000002985 0.003102606 0.003274573 -0.002054196 -0.001529014 -0.000956381 0.010067586 0.000800825 -0.007159091 0.000958036 -0.000668874 0.000015289 -0.007631412 -0.002279458 0.006015266 0.000845627 0.001928072 0.003252068 0.001569697 -0.002264430 -0.002368150 0.002043918 0.004612723 0.003240537 0.002628852 -0.004686447 0.000401815 -0.003570212 0.001650073 0.000344817 0.007460438 -0.010025867 -0.000129725 -0.000368138 -0.003151037 -0.000777575 -0.002852638 -0.001024681 0.001695516 -0.002656183 -0.000746399 -0.001724561 0.003204921 0.000456946 -0.003042975 -0.000979267 0.000300006 -0.000285827 -0.001083321 0.000049426 0.001248245 0.001913931 0.000753582 0.000519171 0.000031925 -0.001445629 -0.000462568 -0.001697929 0.001564965 -0.000286268 -0.001870766 0.000994872 -0.001011999 -0.001231039 -0.001747236 0.001091533 0.002111331 0.000937456 -0.000613861 -0.000569069 0.000111205 -0.000826587 0.002152708 0.000369073 -0.000705716 0.001929776 0.001034081 -0.001144882 0.000742990 -0.002105817 0.001106646 -0.001227287 0.000969973 0.000602434 -0.001168455 -0.000558165 -0.001401376 0.000806657 -0.001663870 0.001743870 0.002006524 0.001430095 -0.000500505 0.000758428 -0.000572893 -0.000871979 -0.000719916 0.000399352 0.000808315 -0.001371716 -0.000348560 -0.000858174 0.001773144 0.001131307 -0.001049137 0.001301528 -0.000490565 0.001983187 -0.000410738 0.001766182 0.000722845 0.000118583 -0.001605998 0.000306655 -0.001746946 -0.000533266 -0.000767013 -0.000097615 0.000516237 -0.001934426 0.000767897 0.000393856 0.001109841 0.015453231 0.003416723 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.649270509153 -965.649271654497 -0.000001145343 -965.649271664536 -0.000000010039 -965.649271666473 -0.000000001937 -965.649271667288 -0.000000000815 -965.649271667428 -0.000000000140 -965.649271667559 -0.000000000131 -965.649271667505 0.000000000054 -965.649271668 8 9.613158919678e+02 -5.793412506905e+03 2.093391720555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT278780.100S 2024-10-10T09:45:33.000 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 0.135967 -0.325131 -0.412258 0.375488 0.292955 0.112293 -0.605483 -0.629459 -0.070685 -0.421635 0.035848 -0.579452 -0.797734 -0.640852 -0.094897 0.161056 1.124380 -0.240642 -0.586976 -0.858274 0.059731 -0.477827 0.175668 0.179983 0.155369 0.150691 0.158678 0.157666 0.165902 0.157114 0.135295 0.226401 0.160440 0.159202 0.148466 0.146653 0.155973 0.154923 0.228191 0.222870 0.173828 0.198443 0.183213 0.186321 0.189772 0.159441 0.154522 0.158558 -0.00000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 -10.19908 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 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1.62975 1.63585 1.64327 1.64765 1.65253 1.65655 1.66389 1.67332 1.67830 1.68263 1.69191 1.69583 1.70279 1.70329 1.71665 1.72025 1.72238 1.72872 1.73711 1.74357 1.75021 1.76018 1.76294 1.76781 1.77167 1.78417 1.78648 1.79983 1.81183 1.81714 1.82673 1.83136 1.83309 1.85144 1.85848 1.86034 1.87443 1.88111 1.89088 1.90153 1.90233 1.91089 1.92250 1.92714 1.94236 1.95349 1.96435 1.97381 1.98180 2.00635 2.01092 2.02026 2.02355 2.04336 2.04602 2.05310 2.06450 2.08090 2.08720 2.09442 2.11112 2.11261 2.12070 2.12891 2.14427 2.15052 2.15524 2.17258 2.17820 2.18058 2.18994 2.19693 2.21251 2.22036 2.23539 2.23956 2.25535 2.27920 2.29278 2.30011 2.31163 2.32404 2.34765 2.34985 2.37020 2.38114 2.39375 2.40118 2.42108 2.43228 2.43961 2.44962 2.45865 2.46894 2.47305 2.48400 2.48867 2.50323 2.50979 2.51487 2.52077 2.53068 2.53878 2.54018 2.54920 2.55237 2.55648 2.56077 2.56629 2.57575 2.57885 2.59075 2.59436 2.60760 2.61126 2.61971 2.63369 2.63744 2.64801 2.65724 2.66685 2.67040 2.67428 2.68231 2.69354 2.70836 2.72733 2.73125 2.73565 2.74464 2.75673 2.75982 2.77188 2.77518 2.78202 2.78462 2.79695 2.82393 2.82913 2.84157 2.85596 2.85662 2.87210 2.88258 2.88534 2.89062 2.89553 2.90431 2.92231 2.92657 2.94178 2.94871 2.95368 2.96912 2.98012 2.98151 3.00543 3.01765 3.04908 3.06029 3.07478 3.07859 3.09031 3.11073 3.12446 3.12871 3.14054 3.16597 3.17062 3.17302 3.19476 3.20800 3.22269 3.23322 3.24696 3.26472 3.29743 3.31346 3.34057 3.35556 3.36182 3.37455 3.45129 3.49710 3.53033 3.55226 3.58550 3.62557 3.65802 3.67195 3.68532 3.70004 3.76701 3.76766 3.78593 3.80064 3.80777 3.81574 3.82832 3.83402 3.83968 3.84350 3.85211 3.85530 3.86925 3.88786 3.92795 3.98998 4.04985 4.08071 4.14903 4.19820 4.21117 4.26792 4.28123 4.30328 4.31465 4.40677 4.44955 4.53788 4.57327 4.59724 5.07919 5.09325 5.11749 5.22054 5.29877 5.40437 5.66327 5.73933 5.89634 23.65227 23.69731 23.77737 23.80752 23.83237 23.87023 23.88039 23.89154 23.91269 23.93966 23.95298 23.97514 23.98619 23.99476 23.99769 24.01682 24.20349 24.24813 24.27413 49.93377 50.02262 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 0.105006 -0.320451 -0.415088 0.267395 0.540752 -0.095812 -0.584671 -0.584981 -0.180526 -0.452352 0.150263 -0.483020 -0.770441 -0.642942 -0.092541 0.123516 1.118247 -0.215865 -0.582524 -0.887739 0.045278 -0.491865 0.165793 0.184499 0.159485 0.149227 0.161260 0.155895 0.158796 0.159891 0.129694 0.227122 0.161679 0.160729 0.150834 0.147990 0.156250 0.158499 0.235549 0.220499 0.175202 0.195341 0.186706 0.185491 0.189716 0.160495 0.156274 0.157444 -0.00000 1.51305695e+00 2.10619253e+00 4.04843882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8458 5.3534 1.0290 6.6714 -141.3127 -138.0809 -132.5881 -20.4707 4.5182 -5.7211 -3.9855 -0.7537 4.7391 -20.4707 4.5182 -5.7211 137.2116 14.4374 -0.4020 31.8510 128.8173 -13.2769 -5.3749 7.4473 0.8997 3.0500 -11449.5671 -1766.4497 -1260.3547 -551.3090 -122.1804 -86.2785 -31.2641 12.7677 5.9978 -2333.7170 -2096.8648 -493.2601 -32.6963 13.5553 5.0013 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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 -965.6492717 2.796E-9 2.211E-6 -3.1348423,2.6883466,0.4464957,15.6091843,1.9562699,-3.9575317 C01 [X(C19H26O3)] 1.5558755 -1.8372363 -1.0455149 -0.000004297 -0.000002553 0.000001867 -0.000000718 -0.000003063 -0.000003258 0.000002168 -0.000001795 -0.000000045 0.000002652 0.000003493 -0.000009325 -0.000005846 0.000001505 0.000003428 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Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Bioallethrin CONF203 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 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Optimization Bioallethrin CONF203 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4546 1.2172 1.2242 1.5094 1.5366 1.5174 1.5164 1.5344 1.4796 1.0838 1.4734 1.0831 1.0953 1.0911 1.0947 1.0954 1.09 1.095 1.3429 1.0871 1.5064 1.508 1.5302 1.5111 1.0927 1.0968 1.0968 1.0902 1.0928 1.0971 1.097 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0904 1.0953 1.0959 1.5115 1.0961 1.0965 1.3315 1.0886 1.0853 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0213 120.1323 118.0641 115.6727 119.832 113.1068 123.5861 113.1675 119.3626 112.3016 116.0195 121.6474 114.9778 119.3374 117.0696 114.1238 110.0877 112.8791 110.0323 108.0236 107.8372 107.82 110.6571 112.5536 109.3973 108.2206 107.7703 108.0945 126.8674 115.6916 117.4407 122.5035 110.8524 126.6436 125.0784 120.7434 114.1781 113.2301 107.2192 107.9112 105.3892 112.3376 110.6363 110.1587 110.2325 113.8548 106.4008 107.8982 107.9908 112.2116 110.7265 110.7632 108.2401 108.2406 106.4409 104.1364 111.0484 113.6759 109.253 110.739 107.9228 111.7362 120.2055 128.0558 109.6378 128.2677 122.0797 125.2058 126.0734 108.7195 112.2721 109.7916 110.3214 108.4624 109.2094 106.6057 114.9855 108.7464 110.1583 108.2974 108.3901 105.8597 126.6287 114.2234 119.1466 120.9412 122.2388 116.8197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.3704 179.8661 77.9787 -166.2129 -47.0081 3.2586 152.2338 -142.1962 6.779 -140.9429 3.8184 0.0974 144.8588 -83.0137 37.7771 158.2686 -152.344 -31.5533 88.9382 64.0282 -175.1811 -54.6896 -151.2744 -30.0487 90.1351 -81.0179 40.2078 160.3915 60.9479 -177.8264 -57.6426 134.3551 -10.1084 -6.4313 -150.8948 142.3547 -37.8575 -145.2137 34.5741 -5.8228 173.965 129.0073 -50.7441 -161.4815 18.767 -16.0282 164.2204 -0.2378 179.8335 179.9776 0.0489 -121.7135 121.1658 -0.3614 58.2193 -58.9014 179.5714 -0.1535 -121.2174 120.9369 179.9105 58.8466 -58.9991 122.9078 5.4387 -116.4841 6.0187 -111.4504 126.6267 -114.5315 127.9994 6.0766 -126.5835 53.9548 -5.6801 174.8583 115.9801 -63.4816 174.9026 -4.7147 -66.3936 113.989 52.3442 -127.2732 2.7378 -178.6541 -177.8531 0.755 175.6149 -63.6494 53.554 -3.75 116.9857 -125.8109 -178.2257 1.3875 3.064 -177.3228 -83.2953 155.1091 39.5137 95.1575 -26.4381 -142.0335 5.5467 -174.8711 127.3857 -53.0321 -118.2044 61.3778 179.7455 -0.4358 0.1818 -179.9995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00094 0.00114 0.00150 0.00163 0.00171 0.00232 0.00246 0.00259 0.00438 0.00531 0.00820 0.01280 0.01422 0.01479 0.01792 0.01862 0.01928 0.01960 0.02103 0.02226 0.02417 0.02441 0.02772 0.02971 0.03154 0.03411 0.03749 0.03894 0.03988 0.04395 0.04449 0.04517 0.04571 0.04597 0.04683 0.04859 0.05209 0.05324 0.05453 0.05574 0.05587 0.05781 0.05840 0.05921 0.06278 0.06376 0.06678 0.06830 0.08527 0.08879 0.09448 0.10306 0.11170 0.11909 0.11952 0.12056 0.12159 0.12246 0.12300 0.12440 0.12855 0.13222 0.13573 0.13625 0.13965 0.14049 0.14100 0.14290 0.14451 0.14548 0.14718 0.14812 0.15530 0.15828 0.17039 0.17056 0.17849 0.18160 0.18476 0.18710 0.19758 0.20552 0.20776 0.21233 0.21712 0.22139 0.22689 0.23074 0.23329 0.25347 0.25971 0.26894 0.27184 0.28717 0.29856 0.30775 0.31506 0.31671 0.31835 0.31845 0.32217 0.32241 0.32261 0.32359 0.32596 0.32682 0.32737 0.32846 0.32888 0.33174 0.33311 0.33450 0.33488 0.33594 0.33833 0.33961 0.34126 0.34189 0.34282 0.34349 0.34587 0.34674 0.34704 0.34819 0.35018 0.35101 0.35515 0.35541 0.36054 0.38062 0.38963 0.43979 0.53618 0.61395 0.62038 0.76313 0.80016 Angle between quadratic step and forces= 74.58 degrees. 1 2 0.00053773 0.00000010 0.00000004 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 D113 D114 2.55921 2.74871 2.30020 2.31340 2.85243 2.90378 2.86753 2.86560 2.89959 2.79600 2.04807 2.78423 2.04680 2.06972 2.06185 2.06872 2.06999 2.05976 2.06930 2.53762 2.05425 2.84677 2.84968 2.89174 2.85553 2.06489 2.07260 2.07266 2.06021 2.06508 2.07318 2.07307 2.86980 2.06567 2.06192 2.55004 2.80886 2.78213 2.82890 2.06062 2.06978 2.07090 2.85628 2.07128 2.07217 2.51624 2.05718 2.05087 2.05188 2.04241 2.09670 2.06061 2.01887 2.09146 1.97409 2.15699 1.97515 2.08327 1.96003 2.02492 2.12315 2.00674 2.08283 2.04325 1.99184 1.92139 1.97011 1.92043 1.88537 1.88211 1.88181 1.93133 1.96443 1.90934 1.88881 1.88095 1.88661 2.21425 2.01920 2.04973 2.13809 1.93474 2.21035 2.18303 2.10737 1.99278 1.97624 1.87133 1.88341 1.83939 1.96066 1.93097 1.92263 1.92392 1.98714 1.85704 1.88318 1.88479 1.95846 1.93254 1.93318 1.88915 1.88916 1.85774 1.81752 1.93816 1.98402 1.90682 1.93276 1.88361 1.95016 2.09798 2.23499 1.91354 2.23869 2.13069 2.18525 2.20040 1.89751 1.95952 1.91622 1.92547 1.89303 1.90606 1.86062 2.00688 1.89798 1.92263 1.89015 1.89176 1.84760 2.21009 1.99358 2.07950 2.11082 2.13347 2.03889 -0.00646 3.13926 1.36098 -2.90096 -0.82045 0.05687 2.65698 -2.48179 0.11832 -2.45992 0.06664 0.00170 2.52826 -1.44886 0.65933 2.76231 -2.65890 -0.55071 1.55226 1.11750 -3.05749 -0.95451 -2.64024 -0.52445 1.57315 -1.41403 0.70176 2.79936 1.06374 -3.10366 -1.00605 2.34494 -0.17643 -0.11225 -2.63361 2.48456 -0.66074 -2.53446 0.60343 -0.10163 3.03626 2.25160 -0.88565 -2.81838 0.32755 -0.27974 2.86619 -0.00415 3.13869 3.14120 0.00085 -2.12430 2.11474 -0.00631 1.01612 -1.02802 3.13411 -0.00268 -2.11564 2.11075 3.14003 1.02707 -1.02973 2.14515 0.09492 -2.03303 0.10505 -1.94518 2.21005 -1.99895 2.23401 0.10606 -2.20930 0.94169 -0.09914 3.05185 2.02423 -1.10796 3.05263 -0.08229 -1.15879 1.98948 0.91358 -2.22134 0.04778 -3.11810 -3.10412 0.01318 3.06506 -1.11089 0.93469 -0.06545 2.04179 -2.19581 -3.11063 0.02422 0.05348 -3.09487 -1.45378 2.70716 0.68964 1.66081 -0.46143 -2.47895 0.09681 -3.05208 2.22330 -0.92558 -2.06306 1.07125 3.13715 -0.00761 0.00317 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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2.70714 0.68965 1.66087 -0.46139 -2.47889 0.09683 -3.05203 2.22333 -0.92553 -2.06302 1.07130 3.13716 -0.00760 0.00315 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002016 0.000538 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.963044e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.1022926822 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 -0.0480105944 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.255496 0.000000 4.635955 5.585133 0.000000 3.608827 3.175631 7.398500 0.000000 3.732317 2.996865 8.004692 1.509442 0.000000 2.329235 2.406884 6.663377 1.536614 1.534399 0.000000 4.532121 4.604683 8.146979 1.517431 2.623097 2.585364 0.000000 4.115446 3.141120 7.104888 1.516411 2.594536 2.641776 2.531437 0.000000 4.746145 4.317965 9.238869 2.634100 1.479578 2.601906 3.091554 3.894332 0.000000 1.354274 1.217216 5.508744 2.628252 2.596231 1.473350 3.861484 3.064631 3.810396 0.000000 5.821845 5.122757 10.330108 3.822380 2.525171 3.811743 4.308209 4.881876 1.342851 4.828809 0.000000 1.454557 2.682738 3.593007 4.877091 4.966431 3.686773 5.891466 5.086661 6.043303 2.395768 7.012757 0.000000 6.327192 5.121921 10.628392 4.459615 3.096691 4.493750 5.260220 5.147726 2.529384 5.183903 1.506448 7.324675 0.000000 6.971057 6.533391 11.567185 5.057791 3.893292 5.020726 5.212161 6.228300 2.479436 6.125034 1.507985 8.200631 2.530665 0.000000 2.492635 3.154793 2.438957 5.257868 5.675662 4.426698 6.241966 5.058782 6.938098 3.142173 7.965666 1.530244 8.198989 9.251185 0.000000 2.387552 4.136161 3.480318 5.976082 6.070788 4.687655 6.768803 6.364797 6.958100 3.641033 7.947784 1.511079 8.411359 8.977393 2.419147 0.000000 3.396746 5.013385 2.405956 6.823176 7.124687 5.694377 7.543485 7.018832 8.108239 4.618858 9.155380 2.369512 9.606030 10.222267 2.430808 1.349423 0.000000 3.495567 4.624096 1.224196 6.527131 7.003663 5.638639 7.331826 6.407429 8.180425 4.457442 9.250506 2.404791 9.580067 10.455938 1.518633 2.307329 1.472239 0.000000 2.951840 4.809592 4.889689 6.372269 6.229122 4.928213 7.057576 7.056584 6.827956 4.153909 7.726626 2.598592 8.304193 8.560078 3.834599 1.486385 2.550118 3.762458 0.000000 4.756065 6.496890 3.001710 8.151166 8.476811 7.011337 8.733176 8.407853 9.369085 6.039093 10.426662 3.833276 10.954922 11.401057 3.861417 2.562058 1.496991 2.597975 3.192856 0.000000 5.218839 7.208518 3.788906 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0.5377707 0.1124793 0.1085492 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= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271667466 -965.649271667 1 9.613158932897e+02 -5.793412506587e+03 2.093391718916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. 14914 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.54D+02 6.06D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.80D+01 1.36D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.78D-01 6.19D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.21D-03 3.26D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.87D-06 1.10D-04. 108 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.85D-09 6.23D-06. 32 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 7.29D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 9.48D-15 8.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 863 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.41 Bohr**3. 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1.18200 1.18715 1.21138 1.22232 1.23985 1.25327 1.26158 1.27941 1.28065 1.30258 1.32241 1.32388 1.33417 1.34083 1.35531 1.36399 1.37529 1.39642 1.40507 1.40894 1.41518 1.42272 1.43368 1.43967 1.44978 1.46016 1.46203 1.46713 1.46798 1.47251 1.47714 1.47756 1.48292 1.49847 1.50217 1.50467 1.51317 1.51919 1.52514 1.52986 1.53282 1.54679 1.55697 1.56643 1.57718 1.58026 1.58585 1.58813 1.59435 1.59844 1.61235 1.62002 1.62146 1.62975 1.63585 1.64327 1.64765 1.65253 1.65655 1.66389 1.67332 1.67830 1.68263 1.69191 1.69583 1.70279 1.70329 1.71665 1.72025 1.72238 1.72872 1.73711 1.74357 1.75021 1.76018 1.76294 1.76781 1.77167 1.78417 1.78648 1.79983 1.81183 1.81714 1.82673 1.83136 1.83309 1.85144 1.85848 1.86034 1.87443 1.88111 1.89088 1.90153 1.90233 1.91089 1.92250 1.92714 1.94236 1.95349 1.96435 1.97381 1.98180 2.00635 2.01092 2.02026 2.02355 2.04336 2.04602 2.05310 2.06450 2.08090 2.08720 2.09442 2.11112 2.11261 2.12070 2.12891 2.14427 2.15052 2.15524 2.17258 2.17820 2.18058 2.18994 2.19693 2.21251 2.22036 2.23539 2.23956 2.25535 2.27920 2.29278 2.30011 2.31163 2.32404 2.34765 2.34985 2.37020 2.38114 2.39375 2.40118 2.42108 2.43228 2.43961 2.44962 2.45865 2.46894 2.47305 2.48400 2.48867 2.50323 2.50979 2.51487 2.52077 2.53068 2.53878 2.54018 2.54920 2.55237 2.55648 2.56077 2.56629 2.57575 2.57885 2.59075 2.59436 2.60760 2.61126 2.61971 2.63369 2.63744 2.64801 2.65724 2.66685 2.67040 2.67428 2.68231 2.69354 2.70836 2.72733 2.73125 2.73565 2.74464 2.75673 2.75982 2.77188 2.77518 2.78202 2.78462 2.79695 2.82393 2.82913 2.84157 2.85596 2.85662 2.87210 2.88258 2.88534 2.89061 2.89553 2.90431 2.92231 2.92657 2.94178 2.94871 2.95368 2.96912 2.98012 2.98151 3.00543 3.01765 3.04908 3.06029 3.07478 3.07859 3.09031 3.11073 3.12446 3.12871 3.14054 3.16597 3.17062 3.17302 3.19476 3.20800 3.22269 3.23322 3.24696 3.26472 3.29743 3.31346 3.34057 3.35556 3.36182 3.37455 3.45129 3.49710 3.53033 3.55226 3.58550 3.62557 3.65802 3.67195 3.68532 3.70004 3.76701 3.76766 3.78593 3.80064 3.80777 3.81574 3.82832 3.83402 3.83968 3.84350 3.85211 3.85530 3.86925 3.88786 3.92795 3.98998 4.04985 4.08071 4.14903 4.19820 4.21117 4.26792 4.28123 4.30328 4.31465 4.40677 4.44955 4.53788 4.57327 4.59724 5.07919 5.09325 5.11749 5.22054 5.29877 5.40437 5.66327 5.73933 5.89634 23.65227 23.69731 23.77737 23.80752 23.83237 23.87023 23.88039 23.89154 23.91269 23.93966 23.95298 23.97514 23.98619 23.99476 23.99769 24.01682 24.20349 24.24813 24.27413 49.93377 50.02262 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 0.105006 -0.320451 -0.415088 0.267395 0.540752 -0.095812 -0.584671 -0.584981 -0.180526 -0.452352 0.150263 -0.483020 -0.770441 -0.642942 -0.092541 0.123516 1.118247 -0.215866 -0.582524 -0.887739 0.045278 -0.491865 0.165793 0.184499 0.159485 0.149227 0.161260 0.155895 0.158796 0.159891 0.129694 0.227123 0.161679 0.160730 0.150834 0.147990 0.156250 0.158499 0.235549 0.220499 0.175202 0.195341 0.186706 0.185491 0.189716 0.160495 0.156274 0.157444 -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 0.105006 -0.320451 -0.415088 0.267395 0.706545 0.088688 -0.114699 -0.110399 -0.050832 -0.452352 0.150263 -0.255898 -0.297199 -0.180202 0.363507 0.123516 1.118247 -0.215866 -0.025275 -0.512532 0.205773 -0.178148 0.00000 1.51305719e+00 2.10619290e+00 4.04844056e-01 3.81460990e+02 3.19567643e+01 3.01724888e+02 -1.22146009e+01 -2.99068840e+00 2.84053201e+02 -6.7852 -4.3554 -0.0007 0.0002 0.0007 4.3828 12.5224 21.3322 29.6162 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 11.7711 20.9542 29.5140 35.5595 40.1638 64.3688 78.0103 90.0899 97.3175 107.7330 125.0628 127.8869 136.6747 145.9299 165.6244 172.7331 184.9636 205.6644 220.1019 246.4846 272.6613 290.8944 295.7870 303.1455 333.8747 348.9225 356.8565 373.9628 403.7855 439.3629 445.4195 467.5729 503.8435 517.0941 524.6898 551.2065 553.5769 582.9589 591.4010 634.5009 657.7238 706.6937 738.2911 763.8784 791.3056 834.5454 839.8061 870.9492 877.9628 898.1252 911.4486 926.6483 944.6501 962.1229 969.0057 974.8316 979.7521 989.3700 1008.2684 1012.1884 1028.5607 1036.6060 1039.6676 1048.2211 1062.3678 1062.9396 1077.8869 1089.3256 1097.7678 1099.6534 1113.2726 1130.7997 1164.1953 1174.5153 1187.8270 1209.6487 1212.5382 1237.6819 1260.4212 1274.8365 1316.1550 1318.2778 1321.5312 1337.7593 1348.4544 1365.8040 1376.4233 1397.8141 1408.5776 1410.8616 1413.3025 1416.7242 1421.7280 1428.8915 1439.2797 1454.5822 1458.5166 1459.2985 1462.7284 1470.8705 1476.0479 1476.3602 1480.0289 1483.3404 1485.9912 1495.0512 1501.6254 1676.1591 1691.8265 1708.1605 1716.2980 1718.5164 3000.1108 3008.8062 3016.9797 3017.8724 3021.2560 3021.9470 3042.5109 3046.6972 3046.9405 3064.3684 3069.0308 3069.7839 3070.6163 3074.3375 3088.9443 3107.2599 3113.4305 3116.0565 3120.8909 3122.2717 3122.4377 3132.8975 3136.9420 3163.3144 3171.3158 3207.2149 4.1950 4.5314 3.7521 3.4625 3.9537 4.3375 3.0148 5.1087 3.1573 1.5557 1.0817 1.8411 2.7368 1.9629 2.6584 2.1780 1.3060 1.4624 2.4248 1.3721 3.3772 2.2471 3.4498 2.9763 3.2258 5.1057 3.1337 3.4724 2.5146 2.7944 2.9448 2.4276 3.4423 3.1353 2.2791 2.9764 1.5657 2.8357 3.6226 4.3053 3.9133 4.6434 3.6705 4.1007 4.0237 3.5048 3.4204 2.2831 1.9350 2.7310 2.4868 3.2979 1.3723 1.8146 1.4008 1.8648 1.6033 1.5730 1.6362 1.3815 1.1695 1.9821 2.1703 2.3217 1.6696 2.3046 1.7305 1.8159 1.5747 1.5551 2.0393 1.8744 2.1698 2.5565 1.4255 1.9419 2.1681 1.2880 2.5040 1.6405 1.9746 1.3940 1.8490 1.8424 1.3846 1.3609 1.7576 1.3825 1.3365 1.5586 1.3689 1.2546 1.2336 1.1118 1.1959 1.6630 1.0932 1.0445 1.1216 1.0858 1.0421 1.0455 1.0723 1.0648 1.1003 1.0648 1.2157 8.2207 4.7344 9.8891 6.9998 10.4471 1.0381 1.0416 1.0390 1.0607 1.0387 1.0395 1.0998 1.0999 1.0993 1.0626 1.0930 1.1018 1.0902 1.1016 1.1006 1.0993 1.1027 1.0962 1.0631 1.1002 1.0976 1.0874 1.0877 1.0882 1.0875 1.1155 0.0003 0.0012 0.0019 0.0026 0.0038 0.0106 0.0108 0.0244 0.0176 0.0106 0.0100 0.0177 0.0301 0.0246 0.0430 0.0383 0.0263 0.0364 0.0692 0.0491 0.1479 0.1120 0.1778 0.1611 0.2119 0.3662 0.2351 0.2861 0.2416 0.3178 0.3442 0.3127 0.5149 0.4939 0.3697 0.5328 0.2827 0.5678 0.7465 1.0212 0.9974 1.3663 1.1788 1.4098 1.4844 1.4382 1.4213 1.0204 0.8788 1.2979 1.2172 1.6685 0.7215 0.9897 0.7749 1.0441 0.9068 0.9072 0.9800 0.8339 0.7289 1.2549 1.3822 1.5030 1.1102 1.5341 1.1846 1.2696 1.1181 1.1079 1.4891 1.4122 1.7327 2.0778 1.1850 1.6742 1.8781 1.1625 2.3438 1.5709 2.0153 1.4273 1.9025 1.9426 1.4834 1.4958 1.9618 1.5915 1.5624 1.8279 1.6110 1.4836 1.4692 1.3375 1.4597 2.0731 1.3702 1.3105 1.4139 1.3841 1.3378 1.3426 1.3839 1.3804 1.4315 1.4022 1.6151 13.6078 7.9842 17.0007 12.1485 18.1783 5.5049 5.5555 5.5720 5.6917 5.5865 5.5928 5.9985 6.0153 6.0132 5.8789 6.0655 6.1176 6.0564 6.1344 6.1871 6.2534 6.2978 6.2713 6.1009 6.3193 6.3049 6.2882 6.3064 6.4156 6.4439 6.7607 0.5497 1.7703 1.0229 0.5941 2.0528 3.9763 0.8301 2.4051 5.4582 0.7173 0.9226 0.4857 0.8239 0.4134 5.2979 0.5378 1.8855 0.5361 2.6282 1.7561 1.7251 4.3218 8.4035 1.3403 7.5894 23.3736 1.1167 6.4286 3.7821 2.2918 6.8765 2.3914 14.8191 3.8345 2.0791 25.5819 14.5926 0.6823 5.7375 16.6342 2.3665 7.3923 12.2359 42.0295 9.3298 5.9892 29.0753 10.4924 79.8207 23.1738 2.2307 27.8083 87.2200 15.1336 1.5397 11.1415 35.8743 14.2586 95.9897 29.7330 31.3858 11.3563 62.5246 15.1442 7.8068 2.5297 2.2164 41.0198 15.0497 22.4013 30.7398 349.1292 317.4979 350.7161 36.0281 60.2815 79.3299 43.8238 47.5472 6.8067 81.9579 15.9821 54.8126 5.4143 31.7390 33.9095 30.8983 100.9050 9.6605 72.7897 21.8951 15.3568 4.7374 18.6983 8.1960 69.8604 34.9657 0.3752 3.1343 47.7786 25.7017 10.2091 8.4486 4.3334 8.0177 27.8887 4.6465 629.7561 74.2716 355.9658 134.7931 386.2003 49.6400 81.4388 26.1559 26.6358 78.0169 10.8235 21.4554 9.2515 46.3568 5.6136 1.8945 21.6428 19.1262 72.4133 41.1409 28.7745 4.7726 35.4555 22.4216 15.8850 15.7544 16.4629 21.3227 5.9538 11.1713 18.0175 0.01 -0.09 0.04 0.00 -0.09 0.04 -0.07 0.06 0.01 0.06 -0.09 -0.01 0.01 -0.03 0.01 0.00 -0.10 0.04 0.07 -0.12 -0.01 0.11 -0.09 -0.05 -0.03 0.00 0.03 0.00 -0.10 0.04 -0.09 0.10 0.00 0.01 -0.06 0.03 -0.11 0.20 -0.05 -0.13 0.12 0.02 -0.04 -0.04 0.04 0.04 -0.02 -0.01 0.02 0.03 -0.01 -0.03 0.02 0.01 0.09 -0.03 -0.02 0.03 0.08 -0.05 0.03 0.13 -0.06 0.01 0.12 -0.04 0.01 0.01 -0.01 -0.02 -0.13 0.07 0.10 -0.08 -0.04 0.03 -0.12 0.02 0.10 -0.18 -0.01 0.14 -0.14 -0.05 0.11 -0.06 -0.05 0.14 -0.06 -0.07 -0.02 -0.06 0.07 0.03 -0.09 0.03 -0.08 0.26 -0.12 -0.20 0.24 -0.01 -0.07 0.17 -0.06 -0.11 0.06 0.06 -0.20 0.16 0.06 -0.10 0.17 -0.03 -0.07 -0.04 0.06 -0.05 -0.06 0.06 0.11 0.01 -0.05 0.09 -0.04 -0.01 0.13 -0.06 -0.02 0.01 0.10 -0.04 0.08 0.07 -0.07 0.04 0.17 -0.08 0.00 0.15 -0.05 -0.00 0.08 -0.02 -0.02 -0.01 -0.08 0.00 0.03 -0.09 0.03 -0.04 0.20 -0.05 -0.01 -0.06 -0.02 0.02 -0.02 -0.03 0.00 -0.06 -0.09 -0.04 -0.05 -0.03 -0.00 -0.10 -0.04 0.02 0.04 -0.01 0.01 -0.08 0.00 0.02 0.10 -0.03 -0.03 -0.07 0.07 0.03 0.12 -0.02 0.01 0.16 -0.01 -0.03 -0.02 -0.03 -0.03 -0.08 -0.00 -0.03 0.02 0.01 -0.04 0.08 -0.04 -0.02 -0.18 0.01 -0.03 0.08 0.12 0.06 0.07 0.19 0.12 0.02 0.01 0.04 -0.03 -0.05 -0.01 -0.05 -0.10 -0.04 -0.03 -0.10 -0.05 -0.02 -0.11 -0.06 -0.08 -0.04 -0.02 -0.13 0.00 0.02 -0.11 -0.04 -0.00 -0.08 -0.09 0.01 0.03 -0.04 -0.06 -0.08 0.06 0.01 0.17 0.13 0.04 0.13 0.08 0.04 0.07 -0.07 -0.00 0.15 0.01 0.02 0.17 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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) 0 1-A -965.6492717 2.907E-9 2.209E-6 0.4065974 0.4313542 -965.2179174 -965.2169732 -965.3002476 -3.1348489,2.6883494,0.4464995,15.6091863,1.9562711,-3.9575315 C01 [X(C19H26O3)] 1.5558757 -1.8372366 -1.0455151 -2.6787597 -0.3979475 -0.1892128 -0.6924186 -0.5000965 -0.1524688 -0.0878484 -0.1577273 -0.7273726 -1.0475892 -0.094212 0.0788298 -0.1298263 -0.5399728 -0.2370826 -0.0370723 -0.2187119 -1.6032951 -1.5761892 0.7818127 0.1272517 0.8858096 -1.4805378 -0.2749242 0.1200114 -0.246663 -0.6016805 0.8091739 0.0913478 -0.1623793 0.1823018 0.242447 -0.0610822 0.3228953 -0.0350514 0.2035936 0.1211434 0.1687802 -0.1277302 0.597163 0.0850317 -0.0787245 -0.1339845 0.0635541 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Gaussian 16 10-Oct-2024 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:-.4121,-.2158,.1483;.821,.523,1.8864;-4.5749,1.6464,.9827;2.6767,1.5412,-.481;3.2801,.3283,.1847;1.8215,.279,-.289;3.0355,1.8802,-1.9159;2.4145,2.767,.3724;4.283,-.5464,-.4622;.7397,.2227,.7096;5.3365,-1.1361,.1256;-1.5717,-.3258,1.0195;5.6995,-1.0073,1.582;6.2746,-2.0085,-.6699;-2.2401,1.0202,1.3076;-2.6098,-1.1393,.2819;-3.7962,-.4993,.222;-3.6742,.8285,.8463;-2.2628,-2.4787,-.2612;-5.0761,-.9745,-.3921;-5.189,-.7547,-1.8833;-4.2397,-.2871,-2.6915;3.3599,.428,1.2609;1.6163,-.2766,-1.1958;3.9801,2.4337,-1.9467;3.1412,.9964,-2.5469;2.2602,2.5154,-2.3562;1.5719,3.3423,-.0261;2.1948,2.5149,1.4098;3.2973,3.4147,.3595;4.1376,-.7244,-1.5247;-1.2587,-.8379,1.9326;6.7123,-.5991,1.6844;5.7142,-1.9953,2.058;5.0221,-.3697,2.1505;5.9809,-2.0808,-1.7201;6.3097,-3.0225,-.2526;7.2992,-1.619,-.626;-1.7779,1.8209,.7243;-2.2079,1.3093,2.3592;-3.1245,-2.9826,-.7;-1.4906,-2.3779,-1.0315;-1.8382,-3.1107,.527;-5.9127,-.4613,.0957;-5.2195,-2.0423,-.188;-6.1571,-1.0235,-2.3023;-4.4206,-.1694,-3.7551;-3.2567,-.004,-2.3274; 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 Bioallethrin CONF203 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 1773.1022926822 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 -0.0480105944 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255496 0.000000 4.635955 5.585133 0.000000 3.608827 3.175631 7.398500 0.000000 3.732317 2.996865 8.004692 1.509442 0.000000 2.329235 2.406884 6.663377 1.536614 1.534399 0.000000 4.532121 4.604683 8.146979 1.517431 2.623097 2.585364 0.000000 4.115446 3.141120 7.104888 1.516411 2.594536 2.641776 2.531437 0.000000 4.746145 4.317965 9.238869 2.634100 1.479578 2.601906 3.091554 3.894332 0.000000 1.354274 1.217216 5.508744 2.628252 2.596231 1.473350 3.861484 3.064631 3.810396 0.000000 5.821845 5.122757 10.330108 3.822380 2.525171 3.811743 4.308209 4.881876 1.342851 4.828809 0.000000 1.454557 2.682738 3.593007 4.877091 4.966431 3.686773 5.891466 5.086661 6.043303 2.395768 7.012757 0.000000 6.327192 5.121921 10.628392 4.459615 3.096691 4.493750 5.260220 5.147726 2.529384 5.183903 1.506448 7.324675 0.000000 6.971057 6.533391 11.567185 5.057791 3.893292 5.020726 5.212161 6.228300 2.479436 6.125034 1.507985 8.200631 2.530665 0.000000 2.492635 3.154793 2.438957 5.257868 5.675662 4.426698 6.241966 5.058782 6.938098 3.142173 7.965666 1.530244 8.198989 9.251185 0.000000 2.387552 4.136161 3.480318 5.976082 6.070788 4.687655 6.768803 6.364797 6.958100 3.641033 7.947784 1.511079 8.411359 8.977393 2.419147 0.000000 3.396746 5.013385 2.405956 6.823176 7.124687 5.694377 7.543485 7.018832 8.108239 4.618858 9.155380 2.369512 9.606030 10.222267 2.430808 1.349423 0.000000 3.495567 4.624096 1.224196 6.527131 7.003663 5.638639 7.331826 6.407429 8.180425 4.457442 9.250506 2.404791 9.580067 10.455938 1.518633 2.307329 1.472239 0.000000 2.951840 4.809592 4.889689 6.372269 6.229122 4.928213 7.057576 7.056584 6.827956 4.153909 7.726626 2.598592 8.304193 8.560078 3.834599 1.486385 2.550118 3.762458 0.000000 4.756065 6.496890 3.001710 8.151166 8.476811 7.011337 8.733176 8.407853 9.369085 6.039093 10.426662 3.833276 10.954922 11.401057 3.861417 2.562058 1.496991 2.597975 3.192856 0.000000 5.218839 7.208518 3.788906 8.312998 8.784957 7.263438 8.636291 8.677754 9.580226 6.544312 10.722247 4.657760 11.429361 11.595616 4.693354 3.389451 2.537127 3.500164 3.763769 1.511480 0.000000 4.766554 6.871970 4.165380 7.487670 8.074595 6.544525 7.630668 7.936858 8.813204 6.051625 10.017979 4.570692 10.842888 10.844367 4.658336 3.496295 2.954634 3.752342 3.823252 2.541475 1.331536 0.000000 3.985027 2.616543 8.032564 2.177205 1.083790 2.188861 3.508018 2.674671 2.184178 2.685397 2.764453 4.994735 2.763476 4.261471 5.631452 6.249148 7.290353 7.057718 6.510009 8.710059 9.185212 8.595743 0.000000 2.434114 3.282073 6.839154 2.222594 2.245025 1.083120 2.680412 3.515685 2.778866 2.156006 4.040386 3.882467 4.992246 4.997584 4.777118 4.559335 5.599544 5.777631 4.557370 6.776474 6.856597 6.043977 3.093907 0.000000 5.540798 5.321950 9.076808 2.154949 3.076566 3.471280 1.095251 2.817895 3.343046 4.737563 4.344832 6.872846 5.219990 5.160203 7.160967 7.820449 8.589311 8.304590 8.120686 9.800338 9.707824 8.690374 3.833556 3.673848 0.000000 4.621678 5.026062 8.509896 2.186423 2.815465 2.711831 1.091082 3.490723 2.833602 4.119527 4.063092 6.056351 5.254209 4.729715 6.619400 6.755558 7.617861 7.615267 6.819375 8.720766 8.538130 7.493120 3.856154 2.402379 1.769047 0.000000 4.568744 4.903126 7.656453 2.153850 3.504266 3.076860 1.094720 2.744575 4.129559 4.119190 5.381139 5.843945 6.304585 6.278918 5.992646 6.635753 7.239829 6.951185 7.055991 8.358093 8.149065 7.086257 4.318601 3.091369 1.769893 1.766332 0.000000 4.077558 3.488499 6.455691 2.161329 3.470833 3.084635 2.801947 1.095390 4.760435 3.311439 5.852457 4.942717 6.208221 7.152690 4.658529 6.137234 6.605695 5.882331 6.974480 7.934963 8.120546 7.351956 3.653281 3.803515 3.211524 3.784202 2.566515 0.000000 3.980446 2.466149 6.838484 2.180701 2.731329 2.832764 3.488537 1.089979 4.151659 2.803872 4.984890 4.733768 4.971741 6.436705 4.681126 6.140777 6.810892 6.132460 6.899135 8.263674 8.720940 8.128649 2.394724 3.862216 3.802678 4.342456 3.766643 1.770473 0.000000 5.194707 4.101883 8.092378 2.145121 3.091384 3.525754 2.756866 1.095024 4.163724 4.105221 4.992257 6.175333 5.178707 6.271745 6.107024 7.459141 8.102853 7.451722 8.126001 9.483865 9.717565 8.934130 3.120389 4.344044 2.597508 3.784059 3.042932 1.769497 1.768766 0.000000 4.874216 4.918510 9.370954 2.890793 2.182983 2.810345 2.855134 4.331019 1.087062 4.175505 2.080952 6.263274 3.488702 2.635582 7.193148 6.997392 8.126959 8.310121 6.755673 9.286417 9.333558 8.469479 3.113291 2.581822 3.190007 2.235765 3.835671 5.036533 4.783205 4.624737 0.000000 2.070583 2.485793 4.251005 5.193483 5.001605 3.958637 6.374840 5.377856 6.043991 2.571791 6.844702 1.092691 6.969006 8.055653 2.192399 2.154338 3.079007 3.129216 2.917784 4.471663 5.478637 5.529230 4.835775 4.285731 7.293617 6.541369 6.482361 5.415003 4.841554 6.427770 6.409832 0.000000 7.298181 6.000589 11.529683 5.055297 3.858603 5.346492 5.712105 5.614477 3.242287 6.107106 2.147344 8.315119 1.096773 2.778653 9.105476 9.442417 10.610235 10.517603 9.373890 11.975722 12.425483 11.797946 3.531668 5.862498 5.463289 5.762075 6.771122 6.699559 5.493617 5.433954 4.116199 7.978360 0.000000 6.659218 5.505877 10.967324 5.308492 3.851392 5.082723 6.163390 6.033926 3.240308 5.610953 2.148296 7.546516 1.096802 2.784973 8.539770 8.554259 9.800866 9.878482 8.321320 11.111917 11.659850 11.160442 3.471380 5.507651 6.217788 6.064272 7.194609 7.070519 5.757431 6.163964 4.115455 7.069347 1.756473 0.000000 5.793388 4.303041 9.875733 4.009647 2.717738 4.076259 5.054124 4.449669 2.721001 4.556959 2.187773 6.690275 1.090214 3.494160 7.441955 7.894917 9.027692 8.874867 7.958272 10.430928 10.985732 10.451456 2.047101 4.775585 5.072622 5.241070 6.021831 5.515467 4.106455 4.528142 3.796747 6.301976 1.768171 1.769233 0.000000 6.916650 6.812562 11.516108 5.056900 4.089719 4.991696 4.940020 6.371680 2.611439 6.219262 2.171206 8.223590 3.483521 1.092794 9.293467 8.870978 10.092826 10.405374 8.381228 11.191262 11.249547 10.422187 4.695723 4.751825 4.943174 4.268084 5.947571 7.191579 6.726890 6.459592 2.296897 8.203547 3.784257 3.788447 4.339138 0.000000 7.295276 6.875439 11.907868 5.837666 4.538405 5.571795 6.125663 7.005761 3.206676 6.517771 2.156060 8.426555 2.792660 1.097078 9.585258 9.131749 10.426953 10.757146 8.589701 11.569325 11.833082 11.167809 4.785166 5.518828 6.169815 5.608404 7.175792 7.937787 7.096368 7.133457 3.408441 8.174806 3.128400 2.597835 3.803946 1.774338 0.000000 7.876119 7.271005 12.419494 5.601428 4.538948 5.806986 5.664644 6.640314 3.205488 6.942791 2.156476 9.114457 2.794349 1.097021 10.084803 9.962044 11.183982 11.339057 9.607480 12.394262 12.581067 11.797745 4.823766 5.867062 5.402324 5.274367 6.743817 7.601099 6.876672 6.505716 3.406433 8.966246 2.592793 3.139713 3.801919 1.774298 1.757353 0.000000 2.518969 3.128743 2.814283 4.623209 5.301210 4.044767 5.490233 4.312212 6.614063 2.982106 7.727651 2.176710 8.040224 9.025015 1.093107 3.106544 3.115945 2.143802 4.437666 4.465282 5.006873 4.708743 5.350230 4.427993 6.376871 5.964767 5.126236 3.754817 4.090689 5.332087 6.821295 2.966260 8.880369 8.513122 7.285102 9.022048 9.477433 9.800516 0.000000 3.230909 3.164818 2.758778 5.655054 5.984133 4.930635 6.789366 5.238231 7.316799 3.548320 8.239346 2.207523 8.276315 9.598779 1.091121 3.236095 3.218915 2.161095 4.606358 4.583876 5.580810 5.673313 5.743129 5.456927 7.622129 7.265057 6.607127 4.910154 4.662469 6.224102 7.712764 2.386096 9.146965 8.588979 7.425360 9.756539 9.906333 10.386132 1.766213 0.000000 3.966369 5.877583 5.134459 7.359786 7.263905 5.938894 7.941719 8.055345 7.801434 5.214721 8.699382 3.525128 9.325854 9.449487 4.564595 2.151040 2.732851 4.149431 1.090435 2.817103 3.259768 3.532051 7.584523 5.481173 9.020301 7.648738 7.871857 7.906609 7.935296 9.126229 7.649719 3.874538 10.398490 9.311478 9.017776 9.206647 9.444869 10.512780 5.188069 5.349733 0.000000 2.688797 4.719383 5.455602 5.747029 5.618054 4.310522 6.276865 6.609855 6.083812 3.842999 7.034918 2.902401 7.772124 7.782412 4.192843 2.124020 3.227382 4.309824 1.095280 3.903020 4.127736 3.831993 6.054373 3.754340 7.342839 5.927596 6.306147 6.565786 6.594023 7.642827 5.886808 3.348301 8.821991 7.848600 7.521540 7.509091 7.865568 8.831850 4.560144 5.060267 1.773452 0.000000 3.249258 4.703560 5.506938 6.560524 6.175900 5.054701 7.391205 7.256492 6.709953 4.217902 7.452288 2.840624 7.896467 8.274395 4.223211 2.131119 3.278171 4.357745 1.095876 3.986431 4.752649 4.908973 6.331011 4.788917 8.409053 7.149273 7.534114 7.319536 6.977958 8.305589 6.753881 2.734487 8.986600 7.786344 7.563968 8.200552 8.185612 9.329919 4.935913 4.798966 1.782229 1.756880 0.000000 5.506339 7.036937 2.649304 8.838562 9.227154 7.779133 9.465696 8.935390 10.211307 6.715653 11.269472 4.440293 11.719655 12.308991 4.141442 3.376978 2.120617 2.690292 4.185636 1.096077 2.127486 3.255436 9.387771 7.641224 10.508109 9.543722 9.037097 8.396494 8.735928 9.995895 10.183553 5.017624 12.725317 11.890710 11.126620 12.139968 12.492749 13.282195 4.764496 4.688719 3.842490 4.949629 4.879237 0.000000 5.153645 6.882695 3.923306 8.676203 8.831898 7.414493 9.301400 9.039974 9.623391 6.438028 10.599431 4.208403 11.109799 11.504240 4.526868 2.801225 2.138875 3.420365 2.989642 1.096547 2.129029 3.210602 9.044761 7.131696 10.380739 9.203253 9.023260 8.668472 8.848310 10.129889 9.543547 4.651443 12.163705 11.162077 10.637526 11.304770 11.570953 12.533511 5.253692 5.176016 2.352743 3.837763 3.617397 1.749490 0.000000 6.297838 8.284363 4.519158 9.377101 9.852608 8.331162 9.648004 9.746495 10.611711 7.628294 11.747753 5.704999 12.476622 12.577047 5.705325 4.390360 3.495787 4.416771 4.631353 2.195421 1.088614 2.090465 10.265309 7.887176 10.716389 9.518349 9.131100 9.163937 9.800718 10.778148 10.328378 6.477955 13.479419 12.684015 12.051137 12.197888 12.791334 13.573397 6.035606 6.539708 3.949992 5.022486 5.569020 2.475139 2.527331 0.000000 5.595217 7.731726 5.076138 8.001024 8.664309 7.153900 7.948328 8.507449 9.313241 6.834904 10.544869 5.562129 11.471771 11.282165 5.639152 4.529598 4.039248 4.767085 4.711270 3.519585 2.106373 1.085273 9.276459 6.557810 8.978707 7.745963 7.334648 7.883282 8.811616 9.452028 8.861445 6.541761 12.398102 11.825374 11.139134 10.769678 11.642431 12.216635 5.568675 6.668360 4.350613 4.569476 5.801374 4.140097 4.107332 2.419828 0.000000 3.777030 5.887411 3.926539 6.403274 7.010824 5.479394 6.581129 6.865138 7.785891 5.024596 9.007900 3.760954 9.823621 9.879866 3.910953 2.918254 2.652473 3.307478 3.373620 2.827945 2.120019 1.085807 7.539390 5.010102 7.645828 6.479436 6.065005 6.309407 7.073235 7.865247 7.472606 4.778659 10.762432 10.182081 9.419380 9.487698 10.243673 10.813479 3.851002 4.978867 3.396830 3.230170 4.451008 3.624219 3.547428 3.074434 1.849363 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:-.5407,.1304,-.2165;.7597,-1.1442,-1.5476;-4.6668,-1.9626,-.5099;2.5219,-1.2597,1.0917;3.1504,-.3417,.0715;1.6744,-.1526,.4457;2.8246,-1.0792,2.5676;2.2939,-2.7078,.7037;4.1268,.716,.4138;.6324,-.4584,-.55;5.2022,1.082,-.3024;-1.6654,-.0821,-1.114;5.6219,.4649,-1.611;6.1082,2.1877,.1777;-2.3215,-1.4542,-.9451;-2.7319,.921,-.7402;-3.9195,.3243,-.5068;-3.7726,-1.1353,-.6307;-2.4069,2.3702,-.6792;-5.2225,.9641,-.1411;-5.3935,1.2693,1.3293;-4.4763,1.1216,2.2832;3.2722,-.8045,-.9009;1.4337,.6782,1.0975;3.7676,-1.5751,2.8216;2.9053,-.0309,2.859;2.033,-1.5347,3.1712;1.4366,-3.1224,1.2449;2.1147,-2.8311,-.3644;3.1758,-3.2992,.9711;3.94,1.2467,1.3439;-1.3172,.0887,-2.1356;6.6381,.0604,-1.5295;5.6547,1.2288,-2.3973;4.9675,-.3388,-1.9494;5.7737,2.6129,1.1272;6.1591,2.9966,-.5617;7.1339,1.8212,.308;-1.882,-1.9988,-.1053;-2.2481,-2.0871,-1.8309;-3.2853,2.9824,-.4726;-1.6654,2.5513,.1062;-1.9522,2.6982,-1.6208;-6.0393,.3028,-.4525;-5.3583,1.8943,-.7056;-6.3773,1.6524,1.5946;-4.6985,1.3745,3.315;-3.4797,.7441,2.0751; 0.5377707 0.1124793 0.1085492 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= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271667511 -965.649271668 1 9.613158919470e+02 -5.793412507541e+03 2.093391721213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT845.900S 2024-10-10T16:02:51.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 -10.19908 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11463 -1.04803 -1.02840 -0.88516 -0.87231 -0.80706 -0.80250 -0.76087 -0.74681 -0.73355 -0.70996 -0.69094 -0.68713 -0.68063 -0.67350 -0.63092 -0.57802 -0.56609 -0.56162 -0.55256 -0.53593 -0.51209 -0.50168 -0.49225 -0.48022 -0.47430 -0.46693 -0.46351 -0.46174 -0.44910 -0.44336 -0.43025 -0.42756 -0.42602 -0.41650 -0.41472 -0.40733 -0.40112 -0.39760 -0.39293 -0.39010 -0.38462 -0.38187 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34187 -0.32814 -0.32023 -0.31920 -0.29481 -0.28210 -0.26963 -0.26482 -0.26134 -0.22752 -0.06003 -0.01613 0.00058 0.00351 0.01038 0.01396 0.01825 0.02078 0.02365 0.02896 0.03212 0.03739 0.04215 0.04325 0.04516 0.05024 0.05204 0.05381 0.05710 0.06098 0.06324 0.06563 0.06975 0.07467 0.07566 0.08018 0.08105 0.08484 0.08856 0.09022 0.09151 0.09431 0.09935 0.10147 0.10821 0.11168 0.11244 0.11734 0.11985 0.12487 0.12694 0.13132 0.13191 0.13279 0.13645 0.13756 0.13875 0.14140 0.14573 0.14607 0.14970 0.15419 0.15676 0.16168 0.16373 0.16981 0.17150 0.17612 0.17973 0.18056 0.18606 0.18620 0.18700 0.19442 0.19636 0.19852 0.19880 0.20023 0.20307 0.20620 0.20862 0.21133 0.21527 0.21721 0.21769 0.22041 0.22198 0.22414 0.22830 0.23217 0.23482 0.23742 0.23899 0.24210 0.24422 0.24610 0.24969 0.25206 0.25324 0.25628 0.25967 0.26171 0.26575 0.26909 0.27036 0.27326 0.27659 0.27877 0.28225 0.28421 0.28493 0.28806 0.29438 0.29629 0.30090 0.30432 0.30796 0.30930 0.31107 0.31783 0.31942 0.32186 0.32937 0.33001 0.33487 0.33814 0.34445 0.35307 0.35510 0.35761 0.35955 0.36584 0.36850 0.37238 0.37711 0.38206 0.38973 0.39406 0.39986 0.40321 0.40487 0.41241 0.42482 0.42917 0.43549 0.43632 0.44319 0.45095 0.46125 0.46403 0.46698 0.47431 0.48088 0.48357 0.49379 0.50328 0.50731 0.51166 0.52134 0.52863 0.53066 0.53361 0.54589 0.54880 0.55092 0.55856 0.56480 0.56980 0.57369 0.57915 0.58332 0.59102 0.59601 0.60221 0.60962 0.61205 0.61898 0.62406 0.62923 0.63033 0.63440 0.63726 0.64235 0.64865 0.65523 0.65753 0.66007 0.66632 0.66801 0.67063 0.67411 0.67895 0.68146 0.68752 0.69158 0.69401 0.69713 0.70213 0.70283 0.70690 0.71612 0.71949 0.72212 0.72335 0.73097 0.73507 0.73724 0.73925 0.74394 0.74801 0.75082 0.75144 0.75758 0.76323 0.76656 0.77288 0.77723 0.79352 0.79647 0.80563 0.80859 0.81277 0.82120 0.82982 0.83482 0.84016 0.84643 0.85231 0.86235 0.87863 0.88199 0.89249 0.89589 0.91421 0.92515 0.93740 0.94666 0.94802 0.95372 0.96993 0.98579 0.98821 1.00432 1.01070 1.01957 1.03380 1.04299 1.05341 1.07396 1.09084 1.09381 1.09669 1.10291 1.11171 1.13313 1.14136 1.14864 1.15448 1.16194 1.16832 1.16966 1.18200 1.18715 1.21138 1.22232 1.23985 1.25327 1.26158 1.27941 1.28065 1.30258 1.32241 1.32388 1.33417 1.34083 1.35531 1.36399 1.37529 1.39642 1.40507 1.40894 1.41518 1.42272 1.43368 1.43967 1.44978 1.46016 1.46203 1.46713 1.46798 1.47251 1.47714 1.47756 1.48292 1.49847 1.50217 1.50467 1.51317 1.51919 1.52514 1.52986 1.53282 1.54679 1.55697 1.56643 1.57718 1.58026 1.58585 1.58813 1.59435 1.59844 1.61235 1.62002 1.62146 1.62975 1.63585 1.64327 1.64765 1.65253 1.65655 1.66389 1.67332 1.67830 1.68263 1.69191 1.69583 1.70279 1.70329 1.71665 1.72025 1.72238 1.72872 1.73711 1.74357 1.75021 1.76018 1.76294 1.76781 1.77167 1.78417 1.78648 1.79983 1.81183 1.81714 1.82673 1.83136 1.83309 1.85144 1.85848 1.86034 1.87443 1.88111 1.89088 1.90153 1.90233 1.91089 1.92250 1.92714 1.94236 1.95349 1.96435 1.97381 1.98180 2.00635 2.01092 2.02026 2.02355 2.04336 2.04602 2.05310 2.06450 2.08090 2.08720 2.09442 2.11112 2.11261 2.12070 2.12891 2.14427 2.15052 2.15524 2.17258 2.17820 2.18058 2.18994 2.19693 2.21251 2.22036 2.23539 2.23956 2.25535 2.27920 2.29278 2.30011 2.31163 2.32404 2.34765 2.34985 2.37020 2.38114 2.39375 2.40118 2.42108 2.43228 2.43961 2.44962 2.45865 2.46894 2.47305 2.48400 2.48867 2.50323 2.50979 2.51487 2.52077 2.53068 2.53878 2.54018 2.54920 2.55237 2.55648 2.56077 2.56629 2.57575 2.57885 2.59075 2.59436 2.60760 2.61126 2.61971 2.63369 2.63744 2.64801 2.65724 2.66685 2.67040 2.67428 2.68231 2.69354 2.70836 2.72733 2.73125 2.73565 2.74464 2.75673 2.75982 2.77188 2.77518 2.78202 2.78462 2.79695 2.82393 2.82913 2.84157 2.85596 2.85662 2.87210 2.88258 2.88534 2.89062 2.89553 2.90431 2.92231 2.92657 2.94178 2.94871 2.95368 2.96912 2.98012 2.98151 3.00543 3.01765 3.04908 3.06029 3.07478 3.07859 3.09031 3.11073 3.12446 3.12871 3.14054 3.16597 3.17062 3.17302 3.19476 3.20800 3.22269 3.23322 3.24696 3.26472 3.29743 3.31346 3.34057 3.35556 3.36182 3.37455 3.45129 3.49710 3.53033 3.55226 3.58550 3.62557 3.65802 3.67195 3.68532 3.70004 3.76701 3.76766 3.78593 3.80064 3.80777 3.81574 3.82832 3.83402 3.83968 3.84350 3.85211 3.85530 3.86925 3.88786 3.92795 3.98998 4.04985 4.08071 4.14903 4.19820 4.21117 4.26792 4.28123 4.30328 4.31465 4.40677 4.44955 4.53788 4.57327 4.59724 5.07919 5.09325 5.11749 5.22054 5.29877 5.40437 5.66327 5.73933 5.89634 23.65227 23.69731 23.77737 23.80752 23.83237 23.87023 23.88039 23.89154 23.91269 23.93966 23.95298 23.97514 23.98619 23.99476 23.99769 24.01682 24.20349 24.24813 24.27413 49.93377 50.02262 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 0.105006 -0.320451 -0.415088 0.267395 0.540752 -0.095812 -0.584671 -0.584981 -0.180526 -0.452352 0.150263 -0.483020 -0.770441 -0.642942 -0.092541 0.123515 1.118247 -0.215865 -0.582524 -0.887739 0.045278 -0.491866 0.165793 0.184499 0.159485 0.149227 0.161260 0.155895 0.158796 0.159891 0.129694 0.227122 0.161679 0.160729 0.150834 0.147990 0.156250 0.158499 0.235549 0.220499 0.175202 0.195341 0.186706 0.185491 0.189716 0.160495 0.156274 0.157444 -0.00000 3.8458 5.3534 1.0290 6.6714 -141.3127 -138.0809 -132.5881 -20.4707 4.5182 -5.7211 -3.9855 -0.7537 4.7391 -20.4707 4.5182 -5.7211 137.2116 14.4374 -0.4020 31.8510 128.8173 -13.2769 -5.3749 7.4473 0.8997 3.0500 -11449.5668 -1766.4497 -1260.3547 -551.3090 -122.1804 -86.2785 -31.2641 12.7677 5.9977 -2333.7170 -2096.8648 -493.2601 -32.6963 13.5554 5.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction BioallethrinCONF203 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492717 RMSD=4.125e-09 Dipole=1.5558753,-1.8372362,-1.0455146 Quadrupole=-3.1348368,2.6883446,0.4464922,15.6091824,1.9562698,-3.9575315 PG=C01 [X(C19H26O3)] 0 -0.4121282088 -0.2157955658 0.148329036 0 0.8209906823 0.5230115507 1.8863863494 0 -4.5748559585 1.6463530465 0.98269987 0 2.6766523929 1.5411994126 -0.4809845078 0 3.2801386911 0.3282944982 0.1846584301 0 1.8215228358 0.2790205181 -0.2890429667 0 3.0354550173 1.8802373893 -1.915874737 0 2.4145118654 2.7669511431 0.3724311831 0 4.2829567584 -0.5463637874 -0.4622415667 0 0.7397281477 0.2226690726 0.709608835 0 5.3364686124 -1.1361183368 0.1255949548 0 -1.5717223913 -0.3258374873 1.0195167884 0 5.6994588996 -1.0073325374 1.581973046 0 6.2745952171 -2.0084983604 -0.6699486529 0 -2.240133737 1.0202276558 1.3075830591 0 -2.6097767285 -1.1393218821 0.2819214904 0 -3.7962254781 -0.4992540694 0.221958824 0 -3.6742411993 0.828467942 0.8462679174 0 -2.2627819289 -2.4786901475 -0.2612421198 0 -5.0760779348 -0.974507033 -0.3921214829 0 -5.1890039544 -0.7546700929 -1.8832592806 0 -4.2397079827 -0.287136952 -2.6914914755 0 3.3598952574 0.4279905564 1.2609020939 0 1.6162773056 -0.2766329495 -1.1958358533 0 3.9800924542 2.4336671788 -1.946709111 0 3.1412414473 0.9964188622 -2.5468539922 0 2.2601702575 2.5154001204 -2.3562299924 0 1.5718612748 3.3422708618 -0.0260980763 0 2.1947891118 2.5148649257 1.4098455953 0 3.2973209774 3.4146841301 0.3594732926 0 4.1376167268 -0.7243807918 -1.5247340727 0 -1.2586577001 -0.8379037113 1.9326167661 0 6.7122645182 -0.5991132597 1.6844077048 0 5.7141688057 -1.9953281048 2.0580223108 0 5.0221233408 -0.3696856468 2.1504700412 0 5.9809143115 -2.0807878894 -1.7200555597 0 6.3096837969 -3.0224910478 -0.2526150702 0 7.2992056479 -1.6190174179 -0.6259758107 0 -1.7778965463 1.8208888593 0.7243492703 0 -2.2079180822 1.3092708661 2.3592304411 0 -3.1244980176 -2.982640634 -0.7000215747 0 -1.4906352629 -2.3778579462 -1.0314758366 0 -1.838243623 -3.1107070534 0.5269616379 0 -5.9127403576 -0.46128268 0.0957114129 0 -5.2194967916 -2.0423032993 -0.1880202665 0 -6.1571052233 -1.0234640606 -2.3023192273 0 -4.4205771867 -0.1693501574 -3.7550843857 0 -3.2567420949 -0.0039507199 -2.3274026576 Gaussian 16 10-Oct-2024 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:-.4121,-.2158,.1483;.821,.523,1.8864;-4.5749,1.6464,.9827;2.6767,1.5412,-.481;3.2801,.3283,.1847;1.8215,.279,-.289;3.0355,1.8802,-1.9159;2.4145,2.767,.3724;4.283,-.5464,-.4622;.7397,.2227,.7096;5.3365,-1.1361,.1256;-1.5717,-.3258,1.0195;5.6995,-1.0073,1.582;6.2746,-2.0085,-.6699;-2.2401,1.0202,1.3076;-2.6098,-1.1393,.2819;-3.7962,-.4993,.222;-3.6742,.8285,.8463;-2.2628,-2.4787,-.2612;-5.0761,-.9745,-.3921;-5.189,-.7547,-1.8833;-4.2397,-.2871,-2.6915;3.3599,.428,1.2609;1.6163,-.2766,-1.1958;3.9801,2.4337,-1.9467;3.1412,.9964,-2.5469;2.2602,2.5154,-2.3562;1.5719,3.3423,-.0261;2.1948,2.5149,1.4098;3.2973,3.4147,.3595;4.1376,-.7244,-1.5247;-1.2587,-.8379,1.9326;6.7123,-.5991,1.6844;5.7142,-1.9953,2.058;5.0221,-.3697,2.1505;5.9809,-2.0808,-1.7201;6.3097,-3.0225,-.2526;7.2992,-1.619,-.626;-1.7779,1.8209,.7243;-2.2079,1.3093,2.3592;-3.1245,-2.9826,-.7;-1.4906,-2.3779,-1.0315;-1.8382,-3.1107,.527;-5.9127,-.4613,.0957;-5.2195,-2.0423,-.188;-6.1571,-1.0235,-2.3023;-4.4206,-.1694,-3.7551;-3.2567,-.004,-2.3274; 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 Bioallethrin CONF203 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 1773.1022926822 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 -0.0480105944 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255496 0.000000 4.635955 5.585133 0.000000 3.608827 3.175631 7.398500 0.000000 3.732317 2.996865 8.004692 1.509442 0.000000 2.329235 2.406884 6.663377 1.536614 1.534399 0.000000 4.532121 4.604683 8.146979 1.517431 2.623097 2.585364 0.000000 4.115446 3.141120 7.104888 1.516411 2.594536 2.641776 2.531437 0.000000 4.746145 4.317965 9.238869 2.634100 1.479578 2.601906 3.091554 3.894332 0.000000 1.354274 1.217216 5.508744 2.628252 2.596231 1.473350 3.861484 3.064631 3.810396 0.000000 5.821845 5.122757 10.330108 3.822380 2.525171 3.811743 4.308209 4.881876 1.342851 4.828809 0.000000 1.454557 2.682738 3.593007 4.877091 4.966431 3.686773 5.891466 5.086661 6.043303 2.395768 7.012757 0.000000 6.327192 5.121921 10.628392 4.459615 3.096691 4.493750 5.260220 5.147726 2.529384 5.183903 1.506448 7.324675 0.000000 6.971057 6.533391 11.567185 5.057791 3.893292 5.020726 5.212161 6.228300 2.479436 6.125034 1.507985 8.200631 2.530665 0.000000 2.492635 3.154793 2.438957 5.257868 5.675662 4.426698 6.241966 5.058782 6.938098 3.142173 7.965666 1.530244 8.198989 9.251185 0.000000 2.387552 4.136161 3.480318 5.976082 6.070788 4.687655 6.768803 6.364797 6.958100 3.641033 7.947784 1.511079 8.411359 8.977393 2.419147 0.000000 3.396746 5.013385 2.405956 6.823176 7.124687 5.694377 7.543485 7.018832 8.108239 4.618858 9.155380 2.369512 9.606030 10.222267 2.430808 1.349423 0.000000 3.495567 4.624096 1.224196 6.527131 7.003663 5.638639 7.331826 6.407429 8.180425 4.457442 9.250506 2.404791 9.580067 10.455938 1.518633 2.307329 1.472239 0.000000 2.951840 4.809592 4.889689 6.372269 6.229122 4.928213 7.057576 7.056584 6.827956 4.153909 7.726626 2.598592 8.304193 8.560078 3.834599 1.486385 2.550118 3.762458 0.000000 4.756065 6.496890 3.001710 8.151166 8.476811 7.011337 8.733176 8.407853 9.369085 6.039093 10.426662 3.833276 10.954922 11.401057 3.861417 2.562058 1.496991 2.597975 3.192856 0.000000 5.218839 7.208518 3.788906 8.312998 8.784957 7.263438 8.636291 8.677754 9.580226 6.544312 10.722247 4.657760 11.429361 11.595616 4.693354 3.389451 2.537127 3.500164 3.763769 1.511480 0.000000 4.766554 6.871970 4.165380 7.487670 8.074595 6.544525 7.630668 7.936858 8.813204 6.051625 10.017979 4.570692 10.842888 10.844367 4.658336 3.496295 2.954634 3.752342 3.823252 2.541475 1.331536 0.000000 3.985027 2.616543 8.032564 2.177205 1.083790 2.188861 3.508018 2.674671 2.184178 2.685397 2.764453 4.994735 2.763476 4.261471 5.631452 6.249148 7.290353 7.057718 6.510009 8.710059 9.185212 8.595743 0.000000 2.434114 3.282073 6.839154 2.222594 2.245025 1.083120 2.680412 3.515685 2.778866 2.156006 4.040386 3.882467 4.992246 4.997584 4.777118 4.559335 5.599544 5.777631 4.557370 6.776474 6.856597 6.043977 3.093907 0.000000 5.540798 5.321950 9.076808 2.154949 3.076566 3.471280 1.095251 2.817895 3.343046 4.737563 4.344832 6.872846 5.219990 5.160203 7.160967 7.820449 8.589311 8.304590 8.120686 9.800338 9.707824 8.690374 3.833556 3.673848 0.000000 4.621678 5.026062 8.509896 2.186423 2.815465 2.711831 1.091082 3.490723 2.833602 4.119527 4.063092 6.056351 5.254209 4.729715 6.619400 6.755558 7.617861 7.615267 6.819375 8.720766 8.538130 7.493120 3.856154 2.402379 1.769047 0.000000 4.568744 4.903126 7.656453 2.153850 3.504266 3.076860 1.094720 2.744575 4.129559 4.119190 5.381139 5.843945 6.304585 6.278918 5.992646 6.635753 7.239829 6.951185 7.055991 8.358093 8.149065 7.086257 4.318601 3.091369 1.769893 1.766332 0.000000 4.077558 3.488499 6.455691 2.161329 3.470833 3.084635 2.801947 1.095390 4.760435 3.311439 5.852457 4.942717 6.208221 7.152690 4.658529 6.137234 6.605695 5.882331 6.974480 7.934963 8.120546 7.351956 3.653281 3.803515 3.211524 3.784202 2.566515 0.000000 3.980446 2.466149 6.838484 2.180701 2.731329 2.832764 3.488537 1.089979 4.151659 2.803872 4.984890 4.733768 4.971741 6.436705 4.681126 6.140777 6.810892 6.132460 6.899135 8.263674 8.720940 8.128649 2.394724 3.862216 3.802678 4.342456 3.766643 1.770473 0.000000 5.194707 4.101883 8.092378 2.145121 3.091384 3.525754 2.756866 1.095024 4.163724 4.105221 4.992257 6.175333 5.178707 6.271745 6.107024 7.459141 8.102853 7.451722 8.126001 9.483865 9.717565 8.934130 3.120389 4.344044 2.597508 3.784059 3.042932 1.769497 1.768766 0.000000 4.874216 4.918510 9.370954 2.890793 2.182983 2.810345 2.855134 4.331019 1.087062 4.175505 2.080952 6.263274 3.488702 2.635582 7.193148 6.997392 8.126959 8.310121 6.755673 9.286417 9.333558 8.469479 3.113291 2.581822 3.190007 2.235765 3.835671 5.036533 4.783205 4.624737 0.000000 2.070583 2.485793 4.251005 5.193483 5.001605 3.958637 6.374840 5.377856 6.043991 2.571791 6.844702 1.092691 6.969006 8.055653 2.192399 2.154338 3.079007 3.129216 2.917784 4.471663 5.478637 5.529230 4.835775 4.285731 7.293617 6.541369 6.482361 5.415003 4.841554 6.427770 6.409832 0.000000 7.298181 6.000589 11.529683 5.055297 3.858603 5.346492 5.712105 5.614477 3.242287 6.107106 2.147344 8.315119 1.096773 2.778653 9.105476 9.442417 10.610235 10.517603 9.373890 11.975722 12.425483 11.797946 3.531668 5.862498 5.463289 5.762075 6.771122 6.699559 5.493617 5.433954 4.116199 7.978360 0.000000 6.659218 5.505877 10.967324 5.308492 3.851392 5.082723 6.163390 6.033926 3.240308 5.610953 2.148296 7.546516 1.096802 2.784973 8.539770 8.554259 9.800866 9.878482 8.321320 11.111917 11.659850 11.160442 3.471380 5.507651 6.217788 6.064272 7.194609 7.070519 5.757431 6.163964 4.115455 7.069347 1.756473 0.000000 5.793388 4.303041 9.875733 4.009647 2.717738 4.076259 5.054124 4.449669 2.721001 4.556959 2.187773 6.690275 1.090214 3.494160 7.441955 7.894917 9.027692 8.874867 7.958272 10.430928 10.985732 10.451456 2.047101 4.775585 5.072622 5.241070 6.021831 5.515467 4.106455 4.528142 3.796747 6.301976 1.768171 1.769233 0.000000 6.916650 6.812562 11.516108 5.056900 4.089719 4.991696 4.940020 6.371680 2.611439 6.219262 2.171206 8.223590 3.483521 1.092794 9.293467 8.870978 10.092826 10.405374 8.381228 11.191262 11.249547 10.422187 4.695723 4.751825 4.943174 4.268084 5.947571 7.191579 6.726890 6.459592 2.296897 8.203547 3.784257 3.788447 4.339138 0.000000 7.295276 6.875439 11.907868 5.837666 4.538405 5.571795 6.125663 7.005761 3.206676 6.517771 2.156060 8.426555 2.792660 1.097078 9.585258 9.131749 10.426953 10.757146 8.589701 11.569325 11.833082 11.167809 4.785166 5.518828 6.169815 5.608404 7.175792 7.937787 7.096368 7.133457 3.408441 8.174806 3.128400 2.597835 3.803946 1.774338 0.000000 7.876119 7.271005 12.419494 5.601428 4.538948 5.806986 5.664644 6.640314 3.205488 6.942791 2.156476 9.114457 2.794349 1.097021 10.084803 9.962044 11.183982 11.339057 9.607480 12.394262 12.581067 11.797745 4.823766 5.867062 5.402324 5.274367 6.743817 7.601099 6.876672 6.505716 3.406433 8.966246 2.592793 3.139713 3.801919 1.774298 1.757353 0.000000 2.518969 3.128743 2.814283 4.623209 5.301210 4.044767 5.490233 4.312212 6.614063 2.982106 7.727651 2.176710 8.040224 9.025015 1.093107 3.106544 3.115945 2.143802 4.437666 4.465282 5.006873 4.708743 5.350230 4.427993 6.376871 5.964767 5.126236 3.754817 4.090689 5.332087 6.821295 2.966260 8.880369 8.513122 7.285102 9.022048 9.477433 9.800516 0.000000 3.230909 3.164818 2.758778 5.655054 5.984133 4.930635 6.789366 5.238231 7.316799 3.548320 8.239346 2.207523 8.276315 9.598779 1.091121 3.236095 3.218915 2.161095 4.606358 4.583876 5.580810 5.673313 5.743129 5.456927 7.622129 7.265057 6.607127 4.910154 4.662469 6.224102 7.712764 2.386096 9.146965 8.588979 7.425360 9.756539 9.906333 10.386132 1.766213 0.000000 3.966369 5.877583 5.134459 7.359786 7.263905 5.938894 7.941719 8.055345 7.801434 5.214721 8.699382 3.525128 9.325854 9.449487 4.564595 2.151040 2.732851 4.149431 1.090435 2.817103 3.259768 3.532051 7.584523 5.481173 9.020301 7.648738 7.871857 7.906609 7.935296 9.126229 7.649719 3.874538 10.398490 9.311478 9.017776 9.206647 9.444869 10.512780 5.188069 5.349733 0.000000 2.688797 4.719383 5.455602 5.747029 5.618054 4.310522 6.276865 6.609855 6.083812 3.842999 7.034918 2.902401 7.772124 7.782412 4.192843 2.124020 3.227382 4.309824 1.095280 3.903020 4.127736 3.831993 6.054373 3.754340 7.342839 5.927596 6.306147 6.565786 6.594023 7.642827 5.886808 3.348301 8.821991 7.848600 7.521540 7.509091 7.865568 8.831850 4.560144 5.060267 1.773452 0.000000 3.249258 4.703560 5.506938 6.560524 6.175900 5.054701 7.391205 7.256492 6.709953 4.217902 7.452288 2.840624 7.896467 8.274395 4.223211 2.131119 3.278171 4.357745 1.095876 3.986431 4.752649 4.908973 6.331011 4.788917 8.409053 7.149273 7.534114 7.319536 6.977958 8.305589 6.753881 2.734487 8.986600 7.786344 7.563968 8.200552 8.185612 9.329919 4.935913 4.798966 1.782229 1.756880 0.000000 5.506339 7.036937 2.649304 8.838562 9.227154 7.779133 9.465696 8.935390 10.211307 6.715653 11.269472 4.440293 11.719655 12.308991 4.141442 3.376978 2.120617 2.690292 4.185636 1.096077 2.127486 3.255436 9.387771 7.641224 10.508109 9.543722 9.037097 8.396494 8.735928 9.995895 10.183553 5.017624 12.725317 11.890710 11.126620 12.139968 12.492749 13.282195 4.764496 4.688719 3.842490 4.949629 4.879237 0.000000 5.153645 6.882695 3.923306 8.676203 8.831898 7.414493 9.301400 9.039974 9.623391 6.438028 10.599431 4.208403 11.109799 11.504240 4.526868 2.801225 2.138875 3.420365 2.989642 1.096547 2.129029 3.210602 9.044761 7.131696 10.380739 9.203253 9.023260 8.668472 8.848310 10.129889 9.543547 4.651443 12.163705 11.162077 10.637526 11.304770 11.570953 12.533511 5.253692 5.176016 2.352743 3.837763 3.617397 1.749490 0.000000 6.297838 8.284363 4.519158 9.377101 9.852608 8.331162 9.648004 9.746495 10.611711 7.628294 11.747753 5.704999 12.476622 12.577047 5.705325 4.390360 3.495787 4.416771 4.631353 2.195421 1.088614 2.090465 10.265309 7.887176 10.716389 9.518349 9.131100 9.163937 9.800718 10.778148 10.328378 6.477955 13.479419 12.684015 12.051137 12.197888 12.791334 13.573397 6.035606 6.539708 3.949992 5.022486 5.569020 2.475139 2.527331 0.000000 5.595217 7.731726 5.076138 8.001024 8.664309 7.153900 7.948328 8.507449 9.313241 6.834904 10.544869 5.562129 11.471771 11.282165 5.639152 4.529598 4.039248 4.767085 4.711270 3.519585 2.106373 1.085273 9.276459 6.557810 8.978707 7.745963 7.334648 7.883282 8.811616 9.452028 8.861445 6.541761 12.398102 11.825374 11.139134 10.769678 11.642431 12.216635 5.568675 6.668360 4.350613 4.569476 5.801374 4.140097 4.107332 2.419828 0.000000 3.777030 5.887411 3.926539 6.403274 7.010824 5.479394 6.581129 6.865138 7.785891 5.024596 9.007900 3.760954 9.823621 9.879866 3.910953 2.918254 2.652473 3.307478 3.373620 2.827945 2.120019 1.085807 7.539390 5.010102 7.645828 6.479436 6.065005 6.309407 7.073235 7.865247 7.472606 4.778659 10.762432 10.182081 9.419380 9.487698 10.243673 10.813479 3.851002 4.978867 3.396830 3.230170 4.451008 3.624219 3.547428 3.074434 1.849363 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:-.5407,.1304,-.2165;.7597,-1.1442,-1.5476;-4.6668,-1.9626,-.5099;2.5219,-1.2597,1.0917;3.1504,-.3417,.0715;1.6744,-.1526,.4457;2.8246,-1.0792,2.5676;2.2939,-2.7078,.7037;4.1268,.716,.4138;.6324,-.4584,-.55;5.2022,1.082,-.3024;-1.6654,-.0821,-1.114;5.6219,.4649,-1.611;6.1082,2.1877,.1777;-2.3215,-1.4542,-.9451;-2.7319,.921,-.7402;-3.9195,.3243,-.5068;-3.7726,-1.1353,-.6307;-2.4069,2.3702,-.6792;-5.2225,.9641,-.1411;-5.3935,1.2693,1.3293;-4.4763,1.1216,2.2832;3.2722,-.8045,-.9009;1.4337,.6782,1.0975;3.7676,-1.5751,2.8216;2.9053,-.0309,2.859;2.033,-1.5347,3.1712;1.4366,-3.1224,1.2449;2.1147,-2.8311,-.3644;3.1758,-3.2992,.9711;3.94,1.2467,1.3439;-1.3172,.0887,-2.1356;6.6381,.0604,-1.5295;5.6547,1.2288,-2.3973;4.9675,-.3388,-1.9494;5.7737,2.6129,1.1272;6.1591,2.9966,-.5617;7.1339,1.8212,.308;-1.882,-1.9988,-.1053;-2.2481,-2.0871,-1.8309;-3.2853,2.9824,-.4726;-1.6654,2.5513,.1062;-1.9522,2.6982,-1.6208;-6.0393,.3028,-.4525;-5.3583,1.8943,-.7056;-6.3773,1.6524,1.5946;-4.6985,1.3745,3.315;-3.4797,.7441,2.0751; 0.5377707 0.1124793 0.1085492 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= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271667511 -965.649271668 1 9.613158919470e+02 -5.793412507541e+03 2.093391721213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0184 308.54 0.0007 0.000 80 83 0.27395 81 83 0.63330 -965.501596889 2 Singlet-A 4.1726 297.14 0.0183 0.000 82 83 0.70671 3 Singlet-A 4.7658 260.15 0.0051 0.000 79 83 0.19851 80 83 0.61160 81 83 -0.29152 4 Singlet-A 5.0467 245.68 0.2055 0.000 82 84 0.69513 5 Singlet-A 5.3114 233.43 0.3313 0.000 77 83 -0.13793 79 83 0.64741 80 83 -0.19557 6 Singlet-A 5.5005 225.41 0.0248 0.000 78 83 0.68583 7 Singlet-A 5.5835 222.06 0.0223 0.000 82 85 -0.34670 82 86 0.45276 82 87 0.38072 82 89 0.10103 8 Singlet-A 5.7448 215.82 0.0425 0.000 77 83 0.42140 77 84 0.39224 78 84 -0.17187 79 84 -0.27336 81 84 -0.14970 9 Singlet-A 5.7845 214.34 0.0383 0.000 77 83 0.53568 77 84 -0.29380 78 84 0.15163 79 84 0.23170 81 84 0.13068 10 Singlet-A 5.8760 211.00 0.0340 0.000 82 85 0.57000 82 86 0.12619 82 87 0.29644 82 88 -0.20844 82 89 0.10454 PT31836.300S 2024-10-10T18:16:01.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 -10.19908 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11463 -1.04803 -1.02840 -0.88516 -0.87231 -0.80706 -0.80250 -0.76087 -0.74681 -0.73355 -0.70996 -0.69094 -0.68713 -0.68063 -0.67350 -0.63092 -0.57802 -0.56609 -0.56162 -0.55256 -0.53593 -0.51209 -0.50168 -0.49225 -0.48022 -0.47430 -0.46693 -0.46351 -0.46174 -0.44910 -0.44336 -0.43025 -0.42756 -0.42602 -0.41650 -0.41472 -0.40733 -0.40112 -0.39760 -0.39293 -0.39010 -0.38462 -0.38187 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34187 -0.32814 -0.32023 -0.31920 -0.29481 -0.28210 -0.26963 -0.26482 -0.26134 -0.22752 -0.06003 -0.01613 0.00058 0.00351 0.01038 0.01396 0.01825 0.02078 0.02365 0.02896 0.03212 0.03739 0.04215 0.04325 0.04516 0.05024 0.05204 0.05381 0.05710 0.06098 0.06324 0.06563 0.06975 0.07467 0.07566 0.08018 0.08105 0.08484 0.08856 0.09022 0.09151 0.09431 0.09935 0.10147 0.10821 0.11168 0.11244 0.11734 0.11985 0.12487 0.12694 0.13132 0.13191 0.13279 0.13645 0.13756 0.13875 0.14140 0.14573 0.14607 0.14970 0.15419 0.15676 0.16168 0.16373 0.16981 0.17150 0.17612 0.17973 0.18056 0.18606 0.18620 0.18700 0.19442 0.19636 0.19852 0.19880 0.20023 0.20307 0.20620 0.20862 0.21133 0.21527 0.21721 0.21769 0.22041 0.22198 0.22414 0.22830 0.23217 0.23482 0.23742 0.23899 0.24210 0.24422 0.24610 0.24969 0.25206 0.25324 0.25628 0.25967 0.26171 0.26575 0.26909 0.27036 0.27326 0.27659 0.27877 0.28225 0.28421 0.28493 0.28806 0.29438 0.29629 0.30090 0.30432 0.30796 0.30930 0.31107 0.31783 0.31942 0.32186 0.32937 0.33001 0.33487 0.33814 0.34445 0.35307 0.35510 0.35761 0.35955 0.36584 0.36850 0.37238 0.37711 0.38206 0.38973 0.39406 0.39986 0.40321 0.40487 0.41241 0.42482 0.42917 0.43549 0.43632 0.44319 0.45095 0.46125 0.46403 0.46698 0.47431 0.48088 0.48357 0.49379 0.50328 0.50731 0.51166 0.52134 0.52863 0.53066 0.53361 0.54589 0.54880 0.55092 0.55856 0.56480 0.56980 0.57369 0.57915 0.58332 0.59102 0.59601 0.60221 0.60962 0.61205 0.61898 0.62406 0.62923 0.63033 0.63440 0.63726 0.64235 0.64865 0.65523 0.65753 0.66007 0.66632 0.66801 0.67063 0.67411 0.67895 0.68146 0.68752 0.69158 0.69401 0.69713 0.70213 0.70283 0.70690 0.71612 0.71949 0.72212 0.72335 0.73097 0.73507 0.73724 0.73925 0.74394 0.74801 0.75082 0.75144 0.75758 0.76323 0.76656 0.77288 0.77723 0.79352 0.79647 0.80563 0.80859 0.81277 0.82120 0.82982 0.83482 0.84016 0.84643 0.85231 0.86235 0.87863 0.88199 0.89249 0.89589 0.91421 0.92515 0.93740 0.94666 0.94802 0.95372 0.96993 0.98579 0.98821 1.00432 1.01070 1.01957 1.03380 1.04299 1.05341 1.07396 1.09084 1.09381 1.09669 1.10291 1.11171 1.13313 1.14136 1.14864 1.15448 1.16194 1.16832 1.16966 1.18200 1.18715 1.21138 1.22232 1.23985 1.25327 1.26158 1.27941 1.28065 1.30258 1.32241 1.32388 1.33417 1.34083 1.35531 1.36399 1.37529 1.39642 1.40507 1.40894 1.41518 1.42272 1.43368 1.43967 1.44978 1.46016 1.46203 1.46713 1.46798 1.47251 1.47714 1.47756 1.48292 1.49847 1.50217 1.50467 1.51317 1.51919 1.52514 1.52986 1.53282 1.54679 1.55697 1.56643 1.57718 1.58026 1.58585 1.58813 1.59435 1.59844 1.61235 1.62002 1.62146 1.62975 1.63585 1.64327 1.64765 1.65253 1.65655 1.66389 1.67332 1.67830 1.68263 1.69191 1.69583 1.70279 1.70329 1.71665 1.72025 1.72238 1.72872 1.73711 1.74357 1.75021 1.76018 1.76294 1.76781 1.77167 1.78417 1.78648 1.79983 1.81183 1.81714 1.82673 1.83136 1.83309 1.85144 1.85848 1.86034 1.87443 1.88111 1.89088 1.90153 1.90233 1.91089 1.92250 1.92714 1.94236 1.95349 1.96435 1.97381 1.98180 2.00635 2.01092 2.02026 2.02355 2.04336 2.04602 2.05310 2.06450 2.08090 2.08720 2.09442 2.11112 2.11261 2.12070 2.12891 2.14427 2.15052 2.15524 2.17258 2.17820 2.18058 2.18994 2.19693 2.21251 2.22036 2.23539 2.23956 2.25535 2.27920 2.29278 2.30011 2.31163 2.32404 2.34765 2.34985 2.37020 2.38114 2.39375 2.40118 2.42108 2.43228 2.43961 2.44962 2.45865 2.46894 2.47305 2.48400 2.48867 2.50323 2.50979 2.51487 2.52077 2.53068 2.53878 2.54018 2.54920 2.55237 2.55648 2.56077 2.56629 2.57575 2.57885 2.59075 2.59436 2.60760 2.61126 2.61971 2.63369 2.63744 2.64801 2.65724 2.66685 2.67040 2.67428 2.68231 2.69354 2.70836 2.72733 2.73125 2.73565 2.74464 2.75673 2.75982 2.77188 2.77518 2.78202 2.78462 2.79695 2.82393 2.82913 2.84157 2.85596 2.85662 2.87210 2.88258 2.88534 2.89062 2.89553 2.90431 2.92231 2.92657 2.94178 2.94871 2.95368 2.96912 2.98012 2.98151 3.00543 3.01765 3.04908 3.06029 3.07478 3.07859 3.09031 3.11073 3.12446 3.12871 3.14054 3.16597 3.17062 3.17302 3.19476 3.20800 3.22269 3.23322 3.24696 3.26472 3.29743 3.31346 3.34057 3.35556 3.36182 3.37455 3.45129 3.49710 3.53033 3.55226 3.58550 3.62557 3.65802 3.67195 3.68532 3.70004 3.76701 3.76766 3.78593 3.80064 3.80777 3.81574 3.82832 3.83402 3.83968 3.84350 3.85211 3.85530 3.86925 3.88786 3.92795 3.98998 4.04985 4.08071 4.14903 4.19820 4.21117 4.26792 4.28123 4.30328 4.31465 4.40677 4.44955 4.53788 4.57327 4.59724 5.07919 5.09325 5.11749 5.22054 5.29877 5.40437 5.66327 5.73933 5.89634 23.65227 23.69731 23.77737 23.80752 23.83237 23.87023 23.88039 23.89154 23.91269 23.93966 23.95298 23.97514 23.98619 23.99476 23.99769 24.01682 24.20349 24.24813 24.27413 49.93377 50.02262 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 0.105006 -0.320451 -0.415088 0.267395 0.540752 -0.095812 -0.584671 -0.584981 -0.180526 -0.452352 0.150263 -0.483020 -0.770441 -0.642942 -0.092541 0.123515 1.118247 -0.215865 -0.582524 -0.887739 0.045278 -0.491866 0.165793 0.184499 0.159485 0.149227 0.161260 0.155895 0.158796 0.159891 0.129694 0.227122 0.161679 0.160729 0.150834 0.147990 0.156250 0.158499 0.235549 0.220499 0.175202 0.195341 0.186706 0.185491 0.189716 0.160495 0.156274 0.157444 -0.00000 3.8458 5.3534 1.0290 6.6714 -141.3127 -138.0809 -132.5881 -20.4707 4.5182 -5.7211 -3.9855 -0.7537 4.7391 -20.4707 4.5182 -5.7211 137.2116 14.4374 -0.4020 31.8510 128.8173 -13.2769 -5.3749 7.4473 0.8997 3.0500 -11449.5668 -1766.4497 -1260.3547 -551.3090 -122.1804 -86.2785 -31.2641 12.7677 5.9977 -2333.7170 -2096.8648 -493.2601 -32.6963 13.5554 5.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Bioallethrin CONF203 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492717 RMSD=3.998e-09 PG=C01 [X(C19H26O3)] 0 -0.4121282088 -0.2157955658 0.148329036 0 0.8209906823 0.5230115507 1.8863863494 0 -4.5748559585 1.6463530465 0.98269987 0 2.6766523929 1.5411994126 -0.4809845078 0 3.2801386911 0.3282944982 0.1846584301 0 1.8215228358 0.2790205181 -0.2890429667 0 3.0354550173 1.8802373893 -1.915874737 0 2.4145118654 2.7669511431 0.3724311831 0 4.2829567584 -0.5463637874 -0.4622415667 0 0.7397281477 0.2226690726 0.709608835 0 5.3364686124 -1.1361183368 0.1255949548 0 -1.5717223913 -0.3258374873 1.0195167884 0 5.6994588996 -1.0073325374 1.581973046 0 6.2745952171 -2.0084983604 -0.6699486529 0 -2.240133737 1.0202276558 1.3075830591 0 -2.6097767285 -1.1393218821 0.2819214904 0 -3.7962254781 -0.4992540694 0.221958824 0 -3.6742411993 0.828467942 0.8462679174 0 -2.2627819289 -2.4786901475 -0.2612421198 0 -5.0760779348 -0.974507033 -0.3921214829 0 -5.1890039544 -0.7546700929 -1.8832592806 0 -4.2397079827 -0.287136952 -2.6914914755 0 3.3598952574 0.4279905564 1.2609020939 0 1.6162773056 -0.2766329495 -1.1958358533 0 3.9800924542 2.4336671788 -1.946709111 0 3.1412414473 0.9964188622 -2.5468539922 0 2.2601702575 2.5154001204 -2.3562299924 0 1.5718612748 3.3422708618 -0.0260980763 0 2.1947891118 2.5148649257 1.4098455953 0 3.2973209774 3.4146841301 0.3594732926 0 4.1376167268 -0.7243807918 -1.5247340727 0 -1.2586577001 -0.8379037113 1.9326167661 0 6.7122645182 -0.5991132597 1.6844077048 0 5.7141688057 -1.9953281048 2.0580223108 0 5.0221233408 -0.3696856468 2.1504700412 0 5.9809143115 -2.0807878894 -1.7200555597 0 6.3096837969 -3.0224910478 -0.2526150702 0 7.2992056479 -1.6190174179 -0.6259758107 0 -1.7778965463 1.8208888593 0.7243492703 0 -2.2079180822 1.3092708661 2.3592304411 0 -3.1244980176 -2.982640634 -0.7000215747 0 -1.4906352629 -2.3778579462 -1.0314758366 0 -1.838243623 -3.1107070534 0.5269616379 0 -5.9127403576 -0.46128268 0.0957114129 0 -5.2194967916 -2.0423032993 -0.1880202665 0 -6.1571052233 -1.0234640606 -2.3023192273 0 -4.4205771867 -0.1693501574 -3.7550843857 0 -3.2567420949 -0.0039507199 -2.3274026576 Gaussian 16 10-Oct-2024 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:-.4121,-.2158,.1483;.821,.523,1.8864;-4.5749,1.6464,.9827;2.6767,1.5412,-.481;3.2801,.3283,.1847;1.8215,.279,-.289;3.0355,1.8802,-1.9159;2.4145,2.767,.3724;4.283,-.5464,-.4622;.7397,.2227,.7096;5.3365,-1.1361,.1256;-1.5717,-.3258,1.0195;5.6995,-1.0073,1.582;6.2746,-2.0085,-.6699;-2.2401,1.0202,1.3076;-2.6098,-1.1393,.2819;-3.7962,-.4993,.222;-3.6742,.8285,.8463;-2.2628,-2.4787,-.2612;-5.0761,-.9745,-.3921;-5.189,-.7547,-1.8833;-4.2397,-.2871,-2.6915;3.3599,.428,1.2609;1.6163,-.2766,-1.1958;3.9801,2.4337,-1.9467;3.1412,.9964,-2.5469;2.2602,2.5154,-2.3562;1.5719,3.3423,-.0261;2.1948,2.5149,1.4098;3.2973,3.4147,.3595;4.1376,-.7244,-1.5247;-1.2587,-.8379,1.9326;6.7123,-.5991,1.6844;5.7142,-1.9953,2.058;5.0221,-.3697,2.1505;5.9809,-2.0808,-1.7201;6.3097,-3.0225,-.2526;7.2992,-1.619,-.626;-1.7779,1.8209,.7243;-2.2079,1.3093,2.3592;-3.1245,-2.9826,-.7;-1.4906,-2.3779,-1.0315;-1.8382,-3.1107,.527;-5.9127,-.4613,.0957;-5.2195,-2.0423,-.188;-6.1571,-1.0235,-2.3023;-4.4206,-.1694,-3.7551;-3.2567,-.004,-2.3274; 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 Bioallethrin CONF203 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 1773.1022926822 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 -0.0480105944 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255496 0.000000 4.635955 5.585133 0.000000 3.608827 3.175631 7.398500 0.000000 3.732317 2.996865 8.004692 1.509442 0.000000 2.329235 2.406884 6.663377 1.536614 1.534399 0.000000 4.532121 4.604683 8.146979 1.517431 2.623097 2.585364 0.000000 4.115446 3.141120 7.104888 1.516411 2.594536 2.641776 2.531437 0.000000 4.746145 4.317965 9.238869 2.634100 1.479578 2.601906 3.091554 3.894332 0.000000 1.354274 1.217216 5.508744 2.628252 2.596231 1.473350 3.861484 3.064631 3.810396 0.000000 5.821845 5.122757 10.330108 3.822380 2.525171 3.811743 4.308209 4.881876 1.342851 4.828809 0.000000 1.454557 2.682738 3.593007 4.877091 4.966431 3.686773 5.891466 5.086661 6.043303 2.395768 7.012757 0.000000 6.327192 5.121921 10.628392 4.459615 3.096691 4.493750 5.260220 5.147726 2.529384 5.183903 1.506448 7.324675 0.000000 6.971057 6.533391 11.567185 5.057791 3.893292 5.020726 5.212161 6.228300 2.479436 6.125034 1.507985 8.200631 2.530665 0.000000 2.492635 3.154793 2.438957 5.257868 5.675662 4.426698 6.241966 5.058782 6.938098 3.142173 7.965666 1.530244 8.198989 9.251185 0.000000 2.387552 4.136161 3.480318 5.976082 6.070788 4.687655 6.768803 6.364797 6.958100 3.641033 7.947784 1.511079 8.411359 8.977393 2.419147 0.000000 3.396746 5.013385 2.405956 6.823176 7.124687 5.694377 7.543485 7.018832 8.108239 4.618858 9.155380 2.369512 9.606030 10.222267 2.430808 1.349423 0.000000 3.495567 4.624096 1.224196 6.527131 7.003663 5.638639 7.331826 6.407429 8.180425 4.457442 9.250506 2.404791 9.580067 10.455938 1.518633 2.307329 1.472239 0.000000 2.951840 4.809592 4.889689 6.372269 6.229122 4.928213 7.057576 7.056584 6.827956 4.153909 7.726626 2.598592 8.304193 8.560078 3.834599 1.486385 2.550118 3.762458 0.000000 4.756065 6.496890 3.001710 8.151166 8.476811 7.011337 8.733176 8.407853 9.369085 6.039093 10.426662 3.833276 10.954922 11.401057 3.861417 2.562058 1.496991 2.597975 3.192856 0.000000 5.218839 7.208518 3.788906 8.312998 8.784957 7.263438 8.636291 8.677754 9.580226 6.544312 10.722247 4.657760 11.429361 11.595616 4.693354 3.389451 2.537127 3.500164 3.763769 1.511480 0.000000 4.766554 6.871970 4.165380 7.487670 8.074595 6.544525 7.630668 7.936858 8.813204 6.051625 10.017979 4.570692 10.842888 10.844367 4.658336 3.496295 2.954634 3.752342 3.823252 2.541475 1.331536 0.000000 3.985027 2.616543 8.032564 2.177205 1.083790 2.188861 3.508018 2.674671 2.184178 2.685397 2.764453 4.994735 2.763476 4.261471 5.631452 6.249148 7.290353 7.057718 6.510009 8.710059 9.185212 8.595743 0.000000 2.434114 3.282073 6.839154 2.222594 2.245025 1.083120 2.680412 3.515685 2.778866 2.156006 4.040386 3.882467 4.992246 4.997584 4.777118 4.559335 5.599544 5.777631 4.557370 6.776474 6.856597 6.043977 3.093907 0.000000 5.540798 5.321950 9.076808 2.154949 3.076566 3.471280 1.095251 2.817895 3.343046 4.737563 4.344832 6.872846 5.219990 5.160203 7.160967 7.820449 8.589311 8.304590 8.120686 9.800338 9.707824 8.690374 3.833556 3.673848 0.000000 4.621678 5.026062 8.509896 2.186423 2.815465 2.711831 1.091082 3.490723 2.833602 4.119527 4.063092 6.056351 5.254209 4.729715 6.619400 6.755558 7.617861 7.615267 6.819375 8.720766 8.538130 7.493120 3.856154 2.402379 1.769047 0.000000 4.568744 4.903126 7.656453 2.153850 3.504266 3.076860 1.094720 2.744575 4.129559 4.119190 5.381139 5.843945 6.304585 6.278918 5.992646 6.635753 7.239829 6.951185 7.055991 8.358093 8.149065 7.086257 4.318601 3.091369 1.769893 1.766332 0.000000 4.077558 3.488499 6.455691 2.161329 3.470833 3.084635 2.801947 1.095390 4.760435 3.311439 5.852457 4.942717 6.208221 7.152690 4.658529 6.137234 6.605695 5.882331 6.974480 7.934963 8.120546 7.351956 3.653281 3.803515 3.211524 3.784202 2.566515 0.000000 3.980446 2.466149 6.838484 2.180701 2.731329 2.832764 3.488537 1.089979 4.151659 2.803872 4.984890 4.733768 4.971741 6.436705 4.681126 6.140777 6.810892 6.132460 6.899135 8.263674 8.720940 8.128649 2.394724 3.862216 3.802678 4.342456 3.766643 1.770473 0.000000 5.194707 4.101883 8.092378 2.145121 3.091384 3.525754 2.756866 1.095024 4.163724 4.105221 4.992257 6.175333 5.178707 6.271745 6.107024 7.459141 8.102853 7.451722 8.126001 9.483865 9.717565 8.934130 3.120389 4.344044 2.597508 3.784059 3.042932 1.769497 1.768766 0.000000 4.874216 4.918510 9.370954 2.890793 2.182983 2.810345 2.855134 4.331019 1.087062 4.175505 2.080952 6.263274 3.488702 2.635582 7.193148 6.997392 8.126959 8.310121 6.755673 9.286417 9.333558 8.469479 3.113291 2.581822 3.190007 2.235765 3.835671 5.036533 4.783205 4.624737 0.000000 2.070583 2.485793 4.251005 5.193483 5.001605 3.958637 6.374840 5.377856 6.043991 2.571791 6.844702 1.092691 6.969006 8.055653 2.192399 2.154338 3.079007 3.129216 2.917784 4.471663 5.478637 5.529230 4.835775 4.285731 7.293617 6.541369 6.482361 5.415003 4.841554 6.427770 6.409832 0.000000 7.298181 6.000589 11.529683 5.055297 3.858603 5.346492 5.712105 5.614477 3.242287 6.107106 2.147344 8.315119 1.096773 2.778653 9.105476 9.442417 10.610235 10.517603 9.373890 11.975722 12.425483 11.797946 3.531668 5.862498 5.463289 5.762075 6.771122 6.699559 5.493617 5.433954 4.116199 7.978360 0.000000 6.659218 5.505877 10.967324 5.308492 3.851392 5.082723 6.163390 6.033926 3.240308 5.610953 2.148296 7.546516 1.096802 2.784973 8.539770 8.554259 9.800866 9.878482 8.321320 11.111917 11.659850 11.160442 3.471380 5.507651 6.217788 6.064272 7.194609 7.070519 5.757431 6.163964 4.115455 7.069347 1.756473 0.000000 5.793388 4.303041 9.875733 4.009647 2.717738 4.076259 5.054124 4.449669 2.721001 4.556959 2.187773 6.690275 1.090214 3.494160 7.441955 7.894917 9.027692 8.874867 7.958272 10.430928 10.985732 10.451456 2.047101 4.775585 5.072622 5.241070 6.021831 5.515467 4.106455 4.528142 3.796747 6.301976 1.768171 1.769233 0.000000 6.916650 6.812562 11.516108 5.056900 4.089719 4.991696 4.940020 6.371680 2.611439 6.219262 2.171206 8.223590 3.483521 1.092794 9.293467 8.870978 10.092826 10.405374 8.381228 11.191262 11.249547 10.422187 4.695723 4.751825 4.943174 4.268084 5.947571 7.191579 6.726890 6.459592 2.296897 8.203547 3.784257 3.788447 4.339138 0.000000 7.295276 6.875439 11.907868 5.837666 4.538405 5.571795 6.125663 7.005761 3.206676 6.517771 2.156060 8.426555 2.792660 1.097078 9.585258 9.131749 10.426953 10.757146 8.589701 11.569325 11.833082 11.167809 4.785166 5.518828 6.169815 5.608404 7.175792 7.937787 7.096368 7.133457 3.408441 8.174806 3.128400 2.597835 3.803946 1.774338 0.000000 7.876119 7.271005 12.419494 5.601428 4.538948 5.806986 5.664644 6.640314 3.205488 6.942791 2.156476 9.114457 2.794349 1.097021 10.084803 9.962044 11.183982 11.339057 9.607480 12.394262 12.581067 11.797745 4.823766 5.867062 5.402324 5.274367 6.743817 7.601099 6.876672 6.505716 3.406433 8.966246 2.592793 3.139713 3.801919 1.774298 1.757353 0.000000 2.518969 3.128743 2.814283 4.623209 5.301210 4.044767 5.490233 4.312212 6.614063 2.982106 7.727651 2.176710 8.040224 9.025015 1.093107 3.106544 3.115945 2.143802 4.437666 4.465282 5.006873 4.708743 5.350230 4.427993 6.376871 5.964767 5.126236 3.754817 4.090689 5.332087 6.821295 2.966260 8.880369 8.513122 7.285102 9.022048 9.477433 9.800516 0.000000 3.230909 3.164818 2.758778 5.655054 5.984133 4.930635 6.789366 5.238231 7.316799 3.548320 8.239346 2.207523 8.276315 9.598779 1.091121 3.236095 3.218915 2.161095 4.606358 4.583876 5.580810 5.673313 5.743129 5.456927 7.622129 7.265057 6.607127 4.910154 4.662469 6.224102 7.712764 2.386096 9.146965 8.588979 7.425360 9.756539 9.906333 10.386132 1.766213 0.000000 3.966369 5.877583 5.134459 7.359786 7.263905 5.938894 7.941719 8.055345 7.801434 5.214721 8.699382 3.525128 9.325854 9.449487 4.564595 2.151040 2.732851 4.149431 1.090435 2.817103 3.259768 3.532051 7.584523 5.481173 9.020301 7.648738 7.871857 7.906609 7.935296 9.126229 7.649719 3.874538 10.398490 9.311478 9.017776 9.206647 9.444869 10.512780 5.188069 5.349733 0.000000 2.688797 4.719383 5.455602 5.747029 5.618054 4.310522 6.276865 6.609855 6.083812 3.842999 7.034918 2.902401 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13.282195 4.764496 4.688719 3.842490 4.949629 4.879237 0.000000 5.153645 6.882695 3.923306 8.676203 8.831898 7.414493 9.301400 9.039974 9.623391 6.438028 10.599431 4.208403 11.109799 11.504240 4.526868 2.801225 2.138875 3.420365 2.989642 1.096547 2.129029 3.210602 9.044761 7.131696 10.380739 9.203253 9.023260 8.668472 8.848310 10.129889 9.543547 4.651443 12.163705 11.162077 10.637526 11.304770 11.570953 12.533511 5.253692 5.176016 2.352743 3.837763 3.617397 1.749490 0.000000 6.297838 8.284363 4.519158 9.377101 9.852608 8.331162 9.648004 9.746495 10.611711 7.628294 11.747753 5.704999 12.476622 12.577047 5.705325 4.390360 3.495787 4.416771 4.631353 2.195421 1.088614 2.090465 10.265309 7.887176 10.716389 9.518349 9.131100 9.163937 9.800718 10.778148 10.328378 6.477955 13.479419 12.684015 12.051137 12.197888 12.791334 13.573397 6.035606 6.539708 3.949992 5.022486 5.569020 2.475139 2.527331 0.000000 5.595217 7.731726 5.076138 8.001024 8.664309 7.153900 7.948328 8.507449 9.313241 6.834904 10.544869 5.562129 11.471771 11.282165 5.639152 4.529598 4.039248 4.767085 4.711270 3.519585 2.106373 1.085273 9.276459 6.557810 8.978707 7.745963 7.334648 7.883282 8.811616 9.452028 8.861445 6.541761 12.398102 11.825374 11.139134 10.769678 11.642431 12.216635 5.568675 6.668360 4.350613 4.569476 5.801374 4.140097 4.107332 2.419828 0.000000 3.777030 5.887411 3.926539 6.403274 7.010824 5.479394 6.581129 6.865138 7.785891 5.024596 9.007900 3.760954 9.823621 9.879866 3.910953 2.918254 2.652473 3.307478 3.373620 2.827945 2.120019 1.085807 7.539390 5.010102 7.645828 6.479436 6.065005 6.309407 7.073235 7.865247 7.472606 4.778659 10.762432 10.182081 9.419380 9.487698 10.243673 10.813479 3.851002 4.978867 3.396830 3.230170 4.451008 3.624219 3.547428 3.074434 1.849363 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:-.5407,.1304,-.2165;.7597,-1.1442,-1.5476;-4.6668,-1.9626,-.5099;2.5219,-1.2597,1.0917;3.1504,-.3417,.0715;1.6744,-.1526,.4457;2.8246,-1.0792,2.5676;2.2939,-2.7078,.7037;4.1268,.716,.4138;.6324,-.4584,-.55;5.2022,1.082,-.3024;-1.6654,-.0821,-1.114;5.6219,.4649,-1.611;6.1082,2.1877,.1777;-2.3215,-1.4542,-.9451;-2.7319,.921,-.7402;-3.9195,.3243,-.5068;-3.7726,-1.1353,-.6307;-2.4069,2.3702,-.6792;-5.2225,.9641,-.1411;-5.3935,1.2693,1.3293;-4.4763,1.1216,2.2832;3.2722,-.8045,-.9009;1.4337,.6782,1.0975;3.7676,-1.5751,2.8216;2.9053,-.0309,2.859;2.033,-1.5347,3.1712;1.4366,-3.1224,1.2449;2.1147,-2.8311,-.3644;3.1758,-3.2992,.9711;3.94,1.2467,1.3439;-1.3172,.0887,-2.1356;6.6381,.0604,-1.5295;5.6547,1.2288,-2.3973;4.9675,-.3388,-1.9494;5.7737,2.6129,1.1272;6.1591,2.9966,-.5617;7.1339,1.8212,.308;-1.882,-1.9988,-.1053;-2.2481,-2.0871,-1.8309;-3.2853,2.9824,-.4726;-1.6654,2.5513,.1062;-1.9522,2.6982,-1.6208;-6.0393,.3028,-.4525;-5.3583,1.8943,-.7056;-6.3773,1.6524,1.5946;-4.6985,1.3745,3.315;-3.4797,.7441,2.0751; 0.5377707 0.1124793 0.1085492 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= 1.00D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 3.43D-07 NBFU= 1091 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= 1170 1170 1170 1170 1170 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.656032293733 -965.712073169363 -0.056040875631 -965.712119811041 -0.000046641678 -965.712284029112 -0.000164218070 -965.712305680195 -0.000021651083 -965.712309291105 -0.000003610910 -965.712309432294 -0.000000141189 -965.712309466500 -0.000000034207 -965.712309467135 -0.000000000635 -965.712309467375 -0.000000000240 -965.712309467269 0.000000000106 -965.712309467 11 9.610666350753e+02 -5.793469415896e+03 2.093634848639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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. PT27742.300S 2024-10-10T20:11:38.000 -19.17384 -19.11703 -19.11681 -10.30697 -10.26138 -10.24214 -10.20626 -10.19808 -10.18607 -10.18443 -10.18309 -10.17769 -10.17737 -10.17577 -10.17564 -10.16903 -10.16092 -10.15880 -10.15704 -10.15557 -10.15532 -10.15413 -1.11056 -1.04429 -1.02455 -0.88346 -0.87014 -0.80601 -0.80124 -0.75964 -0.74531 -0.73245 -0.70872 -0.69018 -0.68651 -0.67930 -0.67222 -0.62955 -0.57641 -0.56521 -0.56042 -0.55120 -0.53501 -0.51089 -0.50063 -0.49076 -0.47917 -0.47348 -0.46603 -0.46230 -0.46080 -0.44815 -0.44236 -0.42993 -0.42696 -0.42546 -0.41601 -0.41395 -0.40618 -0.40048 -0.39700 -0.39208 -0.38914 -0.38389 -0.38116 -0.37925 -0.37668 -0.36856 -0.36341 -0.36150 -0.35623 -0.35163 -0.34097 -0.32757 -0.31993 -0.31832 -0.29387 -0.28172 -0.26917 -0.26473 -0.26068 -0.22751 -0.05926 -0.01517 -0.00026 0.00254 0.00915 0.01336 0.01699 0.01945 0.02275 0.02805 0.03087 0.03655 0.04094 0.04193 0.04405 0.04882 0.05088 0.05274 0.05602 0.05960 0.06166 0.06404 0.06843 0.07303 0.07411 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0.93663 0.93983 0.94425 0.95385 0.97036 0.97403 0.98189 0.98271 0.99028 0.99522 1.00046 1.00552 1.00664 1.01245 1.01641 1.02166 1.02884 1.03029 1.03453 1.04045 1.04633 1.04852 1.05279 1.06185 1.06726 1.07339 1.07609 1.08018 1.08381 1.08735 1.09275 1.09739 1.10540 1.11054 1.12060 1.12315 1.12508 1.12651 1.12932 1.13044 1.13554 1.13926 1.14390 1.14553 1.14840 1.15234 1.15708 1.15955 1.16019 1.16694 1.18067 1.18217 1.18300 1.18542 1.18810 1.19634 1.19724 1.20385 1.21244 1.21952 1.22251 1.22369 1.22941 1.23194 1.23646 1.24264 1.24372 1.24946 1.25386 1.26032 1.26536 1.26652 1.27233 1.27538 1.28061 1.28420 1.28924 1.28984 1.29790 1.29861 1.30677 1.30954 1.31558 1.31705 1.32241 1.33088 1.33484 1.34078 1.34396 1.34821 1.35313 1.35795 1.36164 1.36291 1.36905 1.37028 1.37354 1.37487 1.38400 1.39071 1.39104 1.39206 1.39905 1.40403 1.40436 1.41038 1.41787 1.42270 1.42590 1.42939 1.44237 1.44502 1.44743 1.45597 1.45742 1.46446 1.46655 1.47407 1.47551 1.47953 1.48539 1.48744 1.49603 1.50517 1.50735 1.51298 1.52407 1.52630 1.52884 1.53408 1.53804 1.54371 1.54913 1.55067 1.55598 1.56667 1.57159 1.57557 1.57780 1.59025 1.59395 1.59589 1.60326 1.60831 1.61367 1.61977 1.62793 1.63369 1.64184 1.65059 1.65316 1.65762 1.66602 1.66817 1.68060 1.68135 1.69233 1.69313 1.69965 1.71132 1.71758 1.72631 1.73575 1.74101 1.74669 1.75692 1.75909 1.76900 1.77767 1.78415 1.78882 1.79801 1.82223 1.82727 1.83317 1.84559 1.85013 1.85248 1.86210 1.86930 1.87952 1.88725 1.89071 1.89863 1.90354 1.91342 1.92135 1.93388 1.93812 1.94622 1.95243 1.96196 1.97027 1.97740 1.98942 1.99271 1.99711 2.00585 2.01256 2.01460 2.02815 2.03335 2.03558 2.04992 2.05593 2.06386 2.08524 2.09283 2.09753 2.10141 2.11457 2.12751 2.13592 2.14104 2.15214 2.15611 2.16902 2.17767 2.18356 2.19235 2.19428 2.20388 2.21530 2.22150 2.23011 2.23448 2.24045 2.24674 2.26927 2.27387 2.28408 2.28667 2.29439 2.30592 2.32190 2.32802 2.34033 2.34310 2.37129 2.38004 2.38572 2.39209 2.39777 2.41288 2.42818 2.43075 2.44066 2.46400 2.46930 2.48468 2.50420 2.50910 2.52935 2.53547 2.54085 2.55454 2.59182 2.59721 2.60646 2.61389 2.64413 2.65815 2.67619 2.69041 2.70198 2.70673 2.71720 2.75129 2.77205 2.78670 2.79580 2.80251 2.80943 2.81660 2.82464 2.82849 2.83595 2.83948 2.84865 2.86282 2.86970 2.87539 2.88074 2.88572 2.89121 2.89795 2.90606 2.91638 2.91899 2.92071 2.92897 2.93458 2.94869 2.95424 2.96184 2.96269 2.96787 2.97442 2.98001 2.98616 2.98983 2.99148 2.99943 3.00419 3.00794 3.01027 3.01906 3.02389 3.03058 3.03149 3.04373 3.04714 3.04917 3.06182 3.06979 3.07285 3.07755 3.08638 3.09399 3.09886 3.10395 3.11361 3.11820 3.13647 3.14011 3.14703 3.15499 3.16367 3.17247 3.18381 3.18998 3.19521 3.20710 3.21001 3.21511 3.22013 3.22188 3.23089 3.23226 3.24038 3.24913 3.25161 3.25927 3.26359 3.26846 3.27218 3.27779 3.28826 3.29103 3.29639 3.30115 3.30635 3.31298 3.32297 3.32591 3.33795 3.34023 3.34514 3.35045 3.36019 3.36711 3.37509 3.37855 3.38321 3.39130 3.39489 3.40225 3.40629 3.42493 3.42652 3.43330 3.44548 3.45540 3.47474 3.48999 3.49761 3.50880 3.51422 3.52038 3.52437 3.53419 3.54481 3.55509 3.56183 3.56700 3.57513 3.57900 3.58296 3.59342 3.60687 3.62372 3.63005 3.63304 3.64494 3.65496 3.65719 3.66759 3.68055 3.69099 3.69747 3.70119 3.70696 3.71207 3.72100 3.72827 3.73427 3.74922 3.76214 3.76869 3.77595 3.78012 3.80058 3.80467 3.80674 3.82518 3.83643 3.84041 3.86309 3.86653 3.88288 3.89671 3.90313 3.91074 3.92546 3.93122 3.94454 3.94859 3.95427 3.95894 3.96786 3.98820 3.99501 4.00430 4.01392 4.03073 4.04123 4.05362 4.06636 4.07704 4.08369 4.09455 4.12350 4.12568 4.13354 4.13678 4.16207 4.16320 4.17128 4.18819 4.19409 4.21048 4.24060 4.25217 4.26085 4.26275 4.28553 4.29013 4.29597 4.30814 4.31239 4.32390 4.33111 4.33612 4.34512 4.35051 4.35961 4.36091 4.36435 4.36849 4.37203 4.37936 4.38311 4.38728 4.39408 4.40009 4.40521 4.40961 4.41485 4.42289 4.42567 4.43467 4.44752 4.45802 4.45995 4.46600 4.46759 4.47418 4.50111 4.50475 4.50705 4.51767 4.52228 4.52752 4.53562 4.54076 4.54840 4.55176 4.56381 4.56661 4.57764 4.58239 4.59430 4.59696 4.60209 4.62324 4.62923 4.65053 4.65163 4.66166 4.66689 4.67286 4.68193 4.70445 4.70969 4.73012 4.73553 4.75699 4.76404 4.76508 4.77339 4.78800 4.79367 4.79995 4.81257 4.81876 4.83924 4.85162 4.86915 4.89067 4.90548 4.91666 4.95143 4.97846 4.98250 5.00177 5.02887 5.09510 5.10848 5.11137 5.11614 5.12821 5.18745 5.22672 5.24158 5.29064 5.31691 5.33477 5.37080 5.38826 5.40732 5.42134 5.44823 5.47707 5.48673 5.50109 5.53707 5.55008 5.55510 5.56792 5.57309 5.59468 5.61194 5.62189 5.64786 5.68247 5.69189 5.69760 5.71908 5.73151 5.74141 5.75051 5.75938 5.76275 5.76637 5.78114 5.79284 5.79986 5.81748 5.81876 5.82416 5.83177 5.84556 5.85983 5.86246 5.88261 5.89212 5.91186 5.92528 6.00573 6.03951 6.12623 6.12872 6.16462 6.18615 6.30827 6.34982 6.45262 6.59745 6.64069 6.69880 6.95093 7.09567 7.10707 7.13277 7.14100 7.17417 7.18507 7.19358 7.20144 7.22855 7.23188 7.23503 7.26171 7.27567 7.28810 7.29128 7.30167 7.30543 7.30953 7.33718 7.35023 7.36666 7.36983 7.37592 7.39942 7.41352 7.42484 7.44057 7.44978 7.46026 7.47551 7.48610 7.49258 7.50197 7.50487 7.56961 7.57907 7.58872 7.60625 7.62011 7.64776 7.65349 7.67128 7.68365 7.69867 7.71561 7.72202 7.73896 7.76109 7.77944 7.78922 7.79101 7.81395 7.83091 7.83802 7.86022 7.87911 7.92353 7.93124 7.94564 7.96932 7.99554 8.02459 8.03159 8.05242 8.05804 8.06414 8.09202 8.10471 8.11087 8.11383 8.13125 8.14052 8.14202 8.15727 8.16653 8.18843 8.21412 8.23935 8.28194 8.31346 8.33894 8.40591 8.41409 8.44252 8.45601 8.48744 8.60833 8.61869 8.62756 8.65337 8.70444 8.74322 8.76199 8.87163 9.03993 9.32095 14.40572 14.43673 14.45337 14.45944 14.47368 14.49697 14.59861 14.67344 14.69679 14.80694 14.81261 14.98308 15.04507 15.08901 15.24551 24.15498 24.23813 24.26009 24.33732 24.44693 24.45078 24.45283 24.52180 24.53176 24.56788 24.59587 24.66784 24.67535 24.76516 25.11239 25.15978 25.67609 25.72655 25.77157 50.26575 50.42494 50.50181 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 -0.499955 -0.789805 -0.877332 0.303200 0.298179 -0.153116 -0.501228 -0.553452 -0.651956 0.363387 0.441527 0.302954 -0.557376 -0.579295 -0.028409 0.160914 0.603390 0.057181 -0.527477 -0.312318 -0.267360 -0.462878 0.145673 0.134243 0.152330 0.159449 0.150823 0.154005 0.169030 0.147627 0.148007 0.154495 0.164486 0.163890 0.163549 0.139214 0.165839 0.167377 0.215131 0.171976 0.153892 0.188491 0.176754 0.160747 0.171600 0.147201 0.166758 0.198638 -0.00000 3.7764 5.3675 1.0510 6.6465 -141.0985 -137.9392 -132.4870 -20.4668 4.4952 -5.7851 -3.9236 -0.7643 4.6879 -20.4668 4.4952 -5.7851 134.3118 14.4204 -1.1462 31.0821 126.8078 -13.7984 -5.6959 7.2186 0.6227 3.1717 -11438.6361 -1766.2357 -1261.1986 -548.9207 -115.9158 -85.2558 -31.2996 14.0288 5.6465 -2331.5538 -2097.0776 -493.0809 -35.4028 13.2769 5.4264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin CONF203 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7123095 RMSD=4.524e-09 Dipole=1.5289679,-1.8394687,-1.0566222 Quadrupole=-3.090186,2.7076039,0.3825821,15.6016516,1.9756721,-3.9843273 PG=C01 [X(C19H26O3)] 0 -0.4121282088 -0.2157955658 0.148329036 0 0.8209906823 0.5230115507 1.8863863494 0 -4.5748559585 1.6463530465 0.98269987 0 2.6766523929 1.5411994126 -0.4809845078 0 3.2801386911 0.3282944982 0.1846584301 0 1.8215228358 0.2790205181 -0.2890429667 0 3.0354550173 1.8802373893 -1.915874737 0 2.4145118654 2.7669511431 0.3724311831 0 4.2829567584 -0.5463637874 -0.4622415667 0 0.7397281477 0.2226690726 0.709608835 0 5.3364686124 -1.1361183368 0.1255949548 0 -1.5717223913 -0.3258374873 1.0195167884 0 5.6994588996 -1.0073325374 1.581973046 0 6.2745952171 -2.0084983604 -0.6699486529 0 -2.240133737 1.0202276558 1.3075830591 0 -2.6097767285 -1.1393218821 0.2819214904 0 -3.7962254781 -0.4992540694 0.221958824 0 -3.6742411993 0.828467942 0.8462679174 0 -2.2627819289 -2.4786901475 -0.2612421198 0 -5.0760779348 -0.974507033 -0.3921214829 0 -5.1890039544 -0.7546700929 -1.8832592806 0 -4.2397079827 -0.287136952 -2.6914914755 0 3.3598952574 0.4279905564 1.2609020939 0 1.6162773056 -0.2766329495 -1.1958358533 0 3.9800924542 2.4336671788 -1.946709111 0 3.1412414473 0.9964188622 -2.5468539922 0 2.2601702575 2.5154001204 -2.3562299924 0 1.5718612748 3.3422708618 -0.0260980763 0 2.1947891118 2.5148649257 1.4098455953 0 3.2973209774 3.4146841301 0.3594732926 0 4.1376167268 -0.7243807918 -1.5247340727 0 -1.2586577001 -0.8379037113 1.9326167661 0 6.7122645182 -0.5991132597 1.6844077048 0 5.7141688057 -1.9953281048 2.0580223108 0 5.0221233408 -0.3696856468 2.1504700412 0 5.9809143115 -2.0807878894 -1.7200555597 0 6.3096837969 -3.0224910478 -0.2526150702 0 7.2992056479 -1.6190174179 -0.6259758107 0 -1.7778965463 1.8208888593 0.7243492703 0 -2.2079180822 1.3092708661 2.3592304411 0 -3.1244980176 -2.982640634 -0.7000215747 0 -1.4906352629 -2.3778579462 -1.0314758366 0 -1.838243623 -3.1107070534 0.5269616379 0 -5.9127403576 -0.46128268 0.0957114129 0 -5.2194967916 -2.0423032993 -0.1880202665 0 -6.1571052233 -1.0234640606 -2.3023192273 0 -4.4205771867 -0.1693501574 -3.7550843857 0 -3.2567420949 -0.0039507199 -2.3274026576