Gaussian 16 GINC-FUENTE ALCAMI Optimization Prallethrin_RR CONF3 octanol EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 81 81 628 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H24O3)] C1[X(C19H24O3)] 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4187,-.9665,-.1842;-.5959,-.3901,1.7289;4.9218,-1.677,-.9703;-3.094,-1.588,.2164;-3.1486,-.091,.2143;-1.8848,-.7924,-.2479;-3.0779,-2.3003,1.5464;-3.8198,-2.3632,-.8566;-3.9368,.684,-.7637;-.6565,-.6875,.5598;-4.7395,1.719,-.4938;1.7212,-.8875,.3987;-5.4623,2.4349,-1.5951;-4.9901,2.2731,.8762;2.634,-1.9473,-.2018;2.3774,.4297,.0613;3.5961,.2467,-.4677;3.8769,-1.1873,-.5997;1.712,1.7181,.3664;4.5904,1.2982,-.864;5.155,1.9913,.2877;5.6107,2.5615,1.2427;-3.0647,.3504,1.2014;-1.714,-.816,-1.3187;-2.513,-3.2332,1.4863;-4.0995,-2.5559,1.8345;-2.6556,-1.7018,2.3505;-4.877,-2.467,-.6035;-3.4031,-3.3681,-.9491;-3.7591,-1.8948,-1.8381;-3.8383,.383,-1.8028;1.6528,-.9951,1.4836;2.1906,-2.3933,-1.0957;2.8682,-2.7586,.4875;-5.2064,3.4982,-1.6051;-5.2295,2.0255,-2.5783;-6.5455,2.3812,-1.4559;-4.5658,3.277,.9708;-6.0634,2.3758,1.056;-4.5814,1.6649,1.681;.7445,1.7897,-.1354;2.3086,2.5749,.0599;1.5193,1.8035,1.4381;5.4,.8387,-1.4364;4.1238,2.029,-1.5299;6.0176,3.064,2.0913; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476399/Gau-4140094.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476399/" 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 Prallethrin_RR CONF3 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 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 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 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 -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 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 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 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3369 1.4291 1.2079 1.212 1.498 1.5201 1.5088 1.5097 1.5175 1.476 1.0846 1.4738 1.0846 1.0922 1.0918 1.0878 1.092 1.0918 1.0892 1.3373 1.0863 1.4993 1.4988 1.5221 1.5098 1.0924 1.0937 1.0902 1.0934 1.094 1.0931 1.0884 1.5102 1.093 1.09 1.3411 1.4818 1.4673 1.5004 1.0922 1.0881 1.0922 1.4579 1.0928 1.0933 1.202 1.0669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 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 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 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 119.6338 118.2596 119.645 120.5238 115.7266 112.904 123.0348 113.7436 119.0547 113.6392 115.5075 122.1951 114.5482 119.6197 116.2274 114.2912 111.1174 109.4633 113.3236 107.3732 108.0477 107.2756 110.4549 110.4444 113.1273 107.5613 107.6828 107.3514 126.3818 116.0984 117.5154 123.3468 110.5111 126.1418 120.708 124.8202 114.4683 110.3162 110.6853 110.0312 104.9876 111.1447 109.5783 110.987 112.343 111.1408 107.8717 106.3063 107.93 110.7008 110.4471 113.9851 106.2778 107.6465 107.4288 104.3089 111.3128 113.427 108.8908 111.3679 107.492 111.3538 121.1519 127.4397 110.044 127.6471 122.2982 125.9308 125.973 108.0952 111.1146 112.3591 110.4459 107.7319 106.8224 108.1474 112.4028 109.5537 110.2708 109.072 109.1831 106.1584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 2 38 2 38 -1 -1 -2 -2 179.4707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1562 180.076 179.8019 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 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 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 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 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 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 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 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 -1.4807 178.3218 145.9554 -98.2875 22.9715 -141.7091 6.2002 2.811 150.7203 0.4133 145.6987 -141.3634 3.9221 -148.6477 92.9292 -26.7647 -78.2074 163.3695 43.6756 64.5562 -53.8669 -173.5608 -82.0357 159.1011 38.7494 -151.0983 90.0385 -30.3132 64.254 -54.6093 -174.9609 134.3078 -9.5555 -7.0368 -150.9001 134.3278 -46.4549 -153.7221 25.4952 -13.0694 166.1479 130.4109 -49.7934 -159.4777 20.318 -14.9552 164.8404 178.7458 -0.5426 -0.4617 -179.75 -122.1508 -1.2846 119.7658 57.2073 178.0735 -60.876 112.43 -130.1392 -9.0915 -66.8978 50.533 171.5807 130.0434 12.7743 -108.6028 10.7653 -106.5038 132.119 -107.6253 135.1056 13.7284 -127.5622 54.9336 -8.5315 173.9644 110.9116 -66.5926 170.5261 -9.8319 -70.5445 109.0975 47.816 -132.5421 2.3477 -176.4734 179.6575 0.8364 -58.9782 -179.7663 59.3849 123.9497 3.1616 -117.6872 -175.4172 4.941 3.4785 -176.1633 69.416 -169.1528 -52.6655 -109.2737 12.1574 128.6448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 650 A 628 A 984 650 1736.9628478233 46 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= 628 RedAO= T EigKep= 1.48D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.22D-07 NBFU= 627 Berny optimization. local minimum Step number 24 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00150 0.00175 0.00509 0.00641 0.00743 0.00763 0.00915 0.00967 0.01093 0.01244 0.01286 0.01389 0.01668 0.01832 0.02036 0.02073 0.02410 0.02633 0.02724 0.02945 0.03052 0.03328 0.04202 0.04281 0.04566 0.04757 0.04855 0.05495 0.05561 0.05622 0.05732 0.05866 0.05930 0.06435 0.06870 0.07051 0.07101 0.07332 0.07376 0.07417 0.07450 0.07626 0.07777 0.07994 0.08399 0.09115 0.09742 0.09851 0.10424 0.12461 0.14667 0.15008 0.15926 0.15931 0.15981 0.15995 0.15999 0.16000 0.16002 0.16004 0.16006 0.16009 0.16019 0.16039 0.16056 0.16106 0.16133 0.16181 0.16307 0.16483 0.17971 0.18694 0.21243 0.22012 0.22602 0.23320 0.24539 0.24617 0.24728 0.24913 0.25013 0.25402 0.25741 0.26851 0.28496 0.29629 0.30254 0.30778 0.31448 0.31516 0.31899 0.32416 0.32637 0.32899 0.33572 0.34361 0.34400 0.34426 0.34444 0.34459 0.34468 0.34502 0.34535 0.34541 0.34564 0.34583 0.34602 0.34616 0.34641 0.34715 0.34788 0.34806 0.34928 0.35035 0.35047 0.35175 0.35250 0.35313 0.35474 0.35745 0.36995 0.37605 0.38736 0.40329 0.42886 0.54770 0.56200 0.64916 0.96856 0.99660 1.08019 -2.20940766e-08 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 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 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 2.56588 2.74639 2.29886 2.31202 2.85015 2.90218 2.86591 2.86824 2.90619 2.79503 2.04799 2.78385 2.04639 2.06994 2.06933 2.05918 2.06964 2.06862 2.06170 2.53793 2.05412 2.84964 2.84662 2.88673 2.86513 2.06172 2.07317 2.06504 2.07306 2.07257 2.07266 2.06018 2.86839 2.06571 2.06220 2.54859 2.80765 2.77925 2.85073 2.06958 2.06030 2.07041 2.76491 2.06825 2.06845 2.27463 2.01471 2.07422 2.06006 2.09715 2.09318 2.01757 1.97263 2.16017 1.97433 2.08130 1.95829 2.02584 2.13514 2.00811 2.07758 2.03766 1.99070 1.93112 1.90846 1.96411 1.88096 1.88905 1.88781 1.92107 1.92008 1.97098 1.88237 1.88511 1.88160 2.21411 2.01933 2.04974 2.14775 1.92667 2.20875 2.10729 2.18304 1.99285 1.91804 1.92634 1.89419 1.83890 1.96413 1.92213 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-0.00018 -0.00026 -0.00023 -0.00022 -0.00030 -0.00028 0.00017 0.00013 0.00012 0.00009 0.00014 0.00011 0.00016 0.00018 0.00022 0.00024 0.00022 0.00024 -0.00001 -0.00009 0.00004 -0.00005 -0.00001 -0.00001 0.00002 -0.00005 -0.00006 -0.00002 -0.00009 -0.00011 -0.00001 -0.00003 -0.00031 -0.00031 -0.00032 -0.00041 -0.00041 -0.00042 2.56588 2.74641 2.29887 2.31203 2.85014 2.90216 2.86593 2.86823 2.90622 2.79502 2.04799 2.78384 2.04639 2.06995 2.06933 2.05918 2.06964 2.06863 2.06170 2.53793 2.05412 2.84964 2.84662 2.88676 2.86511 2.06172 2.07317 2.06504 2.07306 2.07257 2.07266 2.06018 2.86838 2.06570 2.06221 2.54861 2.80764 2.77923 2.85075 2.06957 2.06030 2.07041 2.76492 2.06825 2.06846 2.27463 2.01471 2.07422 2.06004 2.09717 2.09312 2.01759 1.97264 2.16018 1.97432 2.08130 1.95827 2.02585 2.13519 2.00809 2.07759 2.03761 1.99070 1.93111 1.90847 1.96410 1.88096 1.88905 1.88782 1.92108 1.92008 1.97097 1.88237 1.88511 1.88160 2.21411 2.01933 2.04974 2.14775 1.92668 2.20874 2.10729 2.18306 1.99284 1.91800 1.92636 1.89418 1.83889 1.96413 1.92217 1.93242 1.95844 1.93312 1.88943 1.85775 1.88908 1.92316 1.92338 1.98711 1.85697 1.88440 1.88370 1.81978 1.93547 1.98542 1.90123 1.93341 1.88708 1.94090 2.10505 2.23670 1.92227 2.23380 2.12705 2.19078 2.20119 1.89120 1.92643 1.96121 1.91595 1.89952 1.86034 1.89739 1.96461 1.89836 1.92117 1.90345 1.90585 1.86781 3.13029 3.14476 3.14084 3.14177 -0.01628 3.11969 2.54247 -1.72001 0.38793 -2.48286 0.12396 0.05256 2.65937 -0.01118 2.53618 -2.47061 0.07676 -2.63906 1.57499 -0.52334 -1.40832 2.80573 0.70740 1.06733 -1.00180 -3.10013 -1.44857 2.76270 0.65966 -2.66231 1.54896 -0.55407 1.11494 -0.95698 -3.06002 2.32466 -0.17666 -0.12911 -2.63042 2.53122 -0.61520 -2.48961 0.64716 -0.06139 3.07538 2.33091 -0.81655 -2.73943 0.39629 -0.22179 2.91393 3.14068 -0.00173 0.00398 -3.13844 -2.11138 0.00185 2.11512 1.03095 -3.13901 -1.02574 2.13109 -2.10806 0.01114 -1.01127 1.03276 -3.13122 2.21597 0.17234 -1.95914 0.14072 -1.90291 2.24879 -1.95419 2.28537 0.15388 -2.18605 0.98813 -0.11638 3.05780 2.00600 -1.10300 3.02199 -0.12416 -1.19400 1.94302 0.87953 -2.26662 0.03825 -3.09066 -3.13901 0.01527 -0.98920 -3.11302 1.05645 2.19103 0.06721 -2.04651 -3.08910 0.05710 0.04072 -3.09627 1.38435 -2.78741 -0.74618 -1.74322 0.36820 2.40944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001777 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.104709e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3578 1.4533 1.2165 1.2235 1.5082 1.5358 1.5166 1.5178 1.5379 1.4791 1.0838 1.4732 1.0829 1.0954 1.095 1.0897 1.0952 1.0947 1.091 1.343 1.087 1.508 1.5064 1.5276 1.5162 1.091 1.0971 1.0928 1.097 1.0968 1.0968 1.0902 1.5179 1.0931 1.0913 1.3487 1.4857 1.4707 1.5085 1.0952 1.0903 1.0956 1.4631 1.0945 1.0946 1.2037 1.0661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 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 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 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.8441 118.0325 120.1576 119.9301 115.5983 113.0233 123.7688 113.1211 119.2496 112.2018 116.0719 122.3342 115.0564 119.0367 116.7492 114.0586 110.6447 109.3469 112.5352 107.7712 108.2347 108.1638 110.069 110.0125 112.9287 107.852 108.0089 107.8079 126.8592 115.6989 117.4413 123.0571 110.3901 126.5519 120.7386 125.0792 114.1821 109.8955 110.3714 108.5292 105.3614 112.5364 110.13 110.7199 112.2102 110.7589 108.2564 106.4415 108.2367 110.19 110.2019 113.8517 106.3963 107.9682 107.9278 104.2644 110.8927 113.7587 108.9301 110.7784 108.1221 111.2048 120.6048 128.1592 110.1373 127.9889 121.8697 125.5234 126.118 108.358 110.3739 112.3715 109.7753 108.8342 106.5896 108.7132 112.5641 108.7689 110.0754 109.059 109.196 107.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 2 38 2 -1 -1 -2 179.3437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1876 179.964 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 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 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 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 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 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 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 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 -0.925 178.7543 145.6491 -98.5719 22.2011 -142.2537 7.1043 3.0127 152.3706 -0.6389 145.3105 -141.5557 4.3937 -151.2179 90.2291 -29.9957 -80.7011 160.7459 40.5211 61.145 -57.408 -177.6328 -82.9934 158.2942 37.7989 -152.5337 88.7539 -31.7414 63.8832 -54.8292 -175.3246 133.1964 -10.1218 -7.3935 -150.7117 145.0298 -35.249 -142.6417 37.0795 -3.5147 176.2065 133.5456 -46.789 -156.9641 22.7013 -12.7101 166.9553 179.9477 -0.1026 0.2308 -179.8195 -120.9815 0.0976 121.1789 59.0636 -179.8572 -58.7759 122.115 -120.7694 0.651 -57.9324 59.1832 -179.3964 126.9764 9.8897 -112.2367 8.0728 -109.0139 128.8597 -111.9542 130.9592 8.8327 -125.2608 56.6083 -6.6753 175.1938 114.9275 -63.2034 173.1386 -7.1242 -68.4241 111.313 50.3811 -129.8817 2.192 -177.0761 -179.854 0.8779 -56.6765 -178.3623 60.5287 125.5398 3.854 -117.2549 -176.9871 3.2777 2.3336 -177.4016 79.3352 -159.6891 -42.7344 -99.8557 21.12 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456602927 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4187,-.9665,-.1842;-.5959,-.3901,1.7289;4.9218,-1.677,-.9703;-3.094,-1.588,.2164;-3.1486,-.091,.2143;-1.8848,-.7924,-.2479;-3.0779,-2.3004,1.5464;-3.8198,-2.3633,-.8566;-3.9368,.684,-.7637;-.6565,-.6875,.5598;-4.7395,1.719,-.4938;1.7212,-.8875,.3987;-5.4623,2.4349,-1.595;-4.9901,2.2731,.8762;2.634,-1.9473,-.2018;2.3774,.4297,.0613;3.5961,.2467,-.4677;3.8769,-1.1873,-.5997;1.712,1.7181,.3664;4.5904,1.2982,-.864;5.155,1.9913,.2877;5.6107,2.5615,1.2426;-3.0647,.3504,1.2014;-1.714,-.816,-1.3187;-2.513,-3.2332,1.4863;-4.0995,-2.5559,1.8345;-2.6556,-1.7018,2.3505;-4.877,-2.467,-.6035;-3.4031,-3.3681,-.9491;-3.7591,-1.8948,-1.8381;-3.8383,.383,-1.8028;1.6528,-.9951,1.4836;2.1906,-2.3933,-1.0956;2.8682,-2.7586,.4875;-5.2064,3.4982,-1.6051;-5.2295,2.0255,-2.5782;-6.5455,2.3812,-1.4559;-4.5658,3.277,.9708;-6.0634,2.3758,1.056;-4.5814,1.6649,1.681;.7445,1.7897,-.1354;2.3086,2.5749,.0599;1.5193,1.8035,1.4381;5.4,.8387,-1.4364;4.1237,2.029,-1.5299;6.0176,3.064,2.0913; 0.000000 2.240885 0.000000 4.626137 6.275932 0.000000 3.589668 3.156433 8.103678 0.000000 3.694648 2.983224 8.309619 1.497994 0.000000 2.310927 2.393948 6.901773 1.520113 1.517462 0.000000 4.123150 3.137333 8.409417 1.508771 2.580809 2.629991 0.000000 4.513121 4.579539 8.769291 1.509742 2.600111 2.565629 2.515698 0.000000 4.693660 4.304519 9.170210 2.614057 1.476009 2.580073 3.870507 3.050949 0.000000 1.336914 1.207851 5.868379 2.621139 2.585665 1.473847 3.072145 3.849860 3.793883 0.000000 5.823587 5.153432 10.251869 3.761398 2.511657 3.810085 4.803932 4.200228 1.337253 4.855109 0.000000 1.429132 2.717698 3.569532 4.869273 4.937881 3.664713 5.132733 5.869965 5.986125 2.391484 7.023544 0.000000 6.938768 6.535434 11.186117 5.007462 3.873983 5.002939 6.162537 5.125012 2.466567 6.122854 1.499324 8.161869 0.000000 6.393285 5.208538 10.828632 4.351838 3.068926 4.505970 5.002183 5.086024 2.514707 5.257894 1.498846 7.433611 2.521129 0.000000 2.422785 4.072423 2.428541 5.754464 6.087426 4.664259 5.983882 6.500297 7.100363 3.604759 8.239832 1.522140 9.311042 8.780681 0.000000 2.417895 3.506269 3.460687 5.833671 5.552576 4.444742 6.278514 6.859245 6.372990 3.271276 7.254020 1.509788 8.259915 7.638248 2.405202 0.000000 3.412955 4.775336 2.389775 6.970779 6.787461 5.582866 7.422067 7.871431 7.551397 4.473595 8.464639 2.356361 9.386911 8.923852 2.410413 1.341069 0.000000 3.490109 5.105326 1.212001 7.029958 7.156949 5.785943 7.363051 7.790307 8.036381 4.705961 9.093974 2.394556 10.066439 9.632084 1.510205 2.302212 1.467271 0.000000 3.030256 3.409868 4.859685 5.835233 5.188512 4.429067 6.362645 6.982397 5.852796 3.381366 6.508553 2.605759 7.472068 6.744324 3.821991 1.481831 2.531892 3.749898 0.000000 4.795214 6.039167 2.995492 8.279339 7.936256 6.832160 8.806978 9.172692 8.549893 5.787914 9.346715 3.821507 10.143177 9.785962 3.846951 2.551013 1.500397 2.599365 3.158419 0.000000 5.603847 6.389095 3.885004 8.992298 8.560931 7.589059 9.369247 10.040824 9.245243 6.404878 9.928986 4.482223 10.792039 10.166028 4.701794 3.194431 2.458462 3.538980 3.454697 1.457912 0.000000 6.437330 6.889857 4.830818 9.697571 9.209643 8.345816 9.961020 10.844113 9.935041 7.092203 10.528577 5.266499 11.431534 10.611047 5.592496 4.048968 3.513126 4.522614 4.084004 2.659893 1.202009 0.000000 3.973426 2.630921 8.521247 2.174525 1.084554 2.190611 2.673173 3.488516 2.175678 2.699725 2.747958 5.008153 4.232473 2.740343 6.302670 5.560858 6.867546 7.334513 5.038293 7.985301 8.431498 8.952820 0.000000 2.420350 3.274089 6.700499 2.203872 2.221208 1.084601 3.503172 2.653680 2.738461 2.159579 4.032420 3.841198 4.969434 5.009298 4.629495 4.493982 5.481847 5.649166 4.582406 6.664981 7.592347 8.462802 3.088046 0.000000 4.064883 3.437614 7.983301 2.157951 3.448946 3.059331 1.092219 2.820285 4.736522 3.284149 5.779426 4.961206 7.093738 6.068552 5.567293 6.274055 7.297211 7.026241 6.604503 8.747322 9.355698 9.981575 3.637020 3.788036 0.000000 5.197677 4.120351 9.488126 2.136860 3.099228 3.514473 1.091799 2.712507 4.156284 4.119535 4.909678 6.223034 6.207076 5.003059 7.060986 7.349114 8.507537 8.451185 7.361788 9.881868 10.426658 10.992112 3.149368 4.319834 1.759859 0.000000 4.051721 2.519766 8.273197 2.181555 2.720432 2.858781 1.087761 3.475398 4.126961 2.869104 4.912592 4.860970 6.368450 4.839716 5.878289 5.925813 7.129029 7.186263 5.891328 8.475706 8.882499 9.366672 2.387319 3.890253 1.764176 1.755169 0.000000 5.520155 5.299227 9.837493 2.150386 3.049887 3.447350 2.808266 1.092024 3.292243 4.725799 4.189679 6.858253 5.035380 4.966953 7.539703 7.839651 8.898142 8.846997 7.865788 10.192006 11.014139 11.776516 3.805274 3.638981 3.246990 2.560528 3.774395 0.000000 4.578087 4.890871 8.494958 2.150058 3.486774 3.070998 2.733713 1.091764 4.091336 4.123890 5.279347 5.850473 6.191367 6.137841 6.246892 6.989886 7.892238 7.607649 7.332357 9.256202 10.173126 11.009629 4.308901 3.082646 2.596490 2.982176 3.771276 1.761795 0.000000 4.588131 4.999340 8.726891 2.181177 2.799756 2.693855 3.476054 1.089227 2.799313 4.102899 3.978391 6.004244 4.659043 5.123832 6.599376 6.831367 7.782204 7.768051 6.917001 8.992094 9.953910 10.823209 3.842082 2.369785 3.794167 3.747149 4.335764 1.761114 1.757174 0.000000 4.750090 4.856372 9.037547 2.918297 2.183863 2.759663 4.358415 2.904776 1.086271 4.105161 2.076153 6.113004 2.625043 3.475021 7.062911 6.489427 7.554583 7.964838 6.106854 8.530087 9.372070 10.163873 3.102386 2.486959 5.064778 4.683577 4.795308 3.261922 3.871597 2.279475 0.000000 2.074937 2.341536 4.144074 4.948659 5.047915 3.943824 4.907891 6.107229 6.254096 2.506129 7.220617 1.092431 8.477512 7.428194 2.170245 2.139680 3.020998 3.053527 2.934774 4.404556 4.755397 5.326568 4.913749 4.384094 4.728934 5.970642 4.451205 7.011500 6.091896 6.413386 6.546164 0.000000 2.450779 4.444731 2.826407 5.504246 5.960113 4.459846 5.894575 6.015232 6.864783 3.708935 8.080781 2.172763 9.062481 8.787816 1.092990 3.056620 3.056118 2.131709 4.389794 4.409102 5.470465 6.458736 6.357886 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3.490658 1.091005 2.837434 4.123979 4.078634 6.073854 4.742667 5.278280 6.679057 6.907719 7.850495 7.824780 6.988165 9.064304 10.132914 11.071681 3.857162 2.401934 3.784989 3.780539 4.342645 1.768785 1.766092 0.000000 4.857056 4.935159 9.144382 2.881459 2.182556 2.821854 4.318629 2.837747 1.086994 4.183661 2.081049 6.248346 2.635625 3.488700 7.196849 6.648741 7.702704 8.086340 6.278314 8.690817 9.691639 10.587947 3.114303 2.594488 5.026277 4.603443 4.774904 3.163810 3.821765 2.222785 0.000000 2.076113 2.320575 4.224649 4.960182 5.044651 3.934547 4.914318 6.125637 6.245406 2.496765 7.122400 1.091016 8.415722 7.222014 2.191208 2.151189 3.062307 3.109543 2.918158 4.458756 4.859551 5.457048 4.877970 4.369515 4.790297 5.971061 4.389677 7.026900 6.100561 6.434678 6.629351 0.000000 2.445087 4.440917 2.824424 5.557548 5.986762 4.470790 5.951270 6.081540 6.888417 3.713503 8.016897 2.172432 9.026055 8.632689 1.093126 3.087279 3.085837 2.139036 4.423431 4.447778 5.468695 6.432105 6.350318 4.218225 5.530398 7.017796 5.963374 7.153119 5.745187 6.083057 6.793793 2.977004 0.000000 3.155751 4.416337 2.753136 6.197948 6.669228 5.261942 6.183013 6.959172 7.800253 4.145887 8.869961 2.206273 10.046541 9.237053 1.091271 3.252531 3.228675 2.161044 4.621767 4.602095 5.190222 5.899085 6.782194 5.342876 5.675335 7.242700 5.968071 7.955461 6.587271 7.194809 7.905923 2.390419 1.768581 0.000000 7.184627 6.874849 11.129044 5.838281 4.537267 5.554290 7.014537 6.129631 3.205373 6.479792 2.155952 8.304402 1.097072 2.794194 9.496001 8.151813 9.205451 10.034331 7.221130 9.779553 10.591256 11.350178 4.792151 5.483468 7.941709 7.154513 7.102425 6.189041 7.175657 5.604119 3.405438 8.637951 9.307439 10.329838 0.000000 6.860665 6.823168 10.924061 5.056576 4.089161 4.993747 6.369999 4.941440 2.611382 6.209914 2.171153 8.160430 1.092774 3.483439 9.181823 8.262580 9.279700 9.876079 7.612287 10.023966 10.996328 11.864927 4.696126 4.748242 7.191036 6.456326 6.723510 4.945181 5.949281 4.270463 2.296869 8.568079 8.811504 9.981110 1.774500 0.000000 7.810583 7.265239 12.087729 5.619923 4.539047 5.808205 6.658627 5.703146 3.206849 6.921799 2.156397 9.043719 1.097015 2.792598 10.221674 9.150758 10.286841 10.969158 8.322999 11.036572 11.850203 12.599660 4.815522 5.863274 7.623146 6.533485 6.880727 5.454249 6.783685 5.311842 3.409493 9.269437 9.979554 10.948176 1.757350 1.774232 0.000000 6.542496 5.500648 10.625296 5.328466 3.860833 5.066445 6.070114 6.190570 3.244794 5.565314 2.147654 7.427497 2.776948 1.096756 8.841177 7.289466 8.513017 9.435564 6.160137 9.155663 9.671990 10.225797 3.491246 5.470992 7.098852 6.224512 5.787062 6.267802 7.217303 6.077677 4.117489 7.458862 8.927154 9.534792 2.590792 3.783381 3.124719 0.000000 7.208493 5.964173 11.610306 5.072276 3.848507 5.328303 5.637223 5.754878 3.237975 6.057729 2.147842 8.229660 2.786633 1.096806 9.599845 8.377721 9.658452 10.408978 7.409214 10.475823 11.024298 11.585094 3.507522 5.838178 6.722282 5.482583 5.494258 5.531073 6.812937 5.797827 4.114200 8.164756 9.609658 10.183787 3.143151 3.789203 2.599670 1.756411 0.000000 5.691665 4.265663 10.046671 4.034359 2.717468 4.052279 4.490727 5.095505 2.720993 4.498765 2.187653 6.598158 3.494074 1.090200 8.015592 6.777438 8.092523 8.830969 5.840063 8.974108 9.461856 9.996119 2.042437 4.739383 5.548773 4.601977 4.130693 5.141014 6.059288 5.268585 3.796648 6.457059 8.130744 8.559108 3.800833 4.338983 3.804716 1.768932 1.768519 0.000000 2.751994 3.093268 5.510496 5.101904 4.290544 3.673455 5.785910 6.228485 4.818336 2.886357 5.288414 2.872075 6.286653 5.405688 4.187425 2.130681 3.276554 4.351763 1.095172 3.993279 4.650864 5.424535 4.178584 3.805252 6.193546 6.715417 5.340057 7.073206 6.679758 6.106082 5.232009 3.278158 4.548476 5.043580 6.164024 6.517408 7.259575 5.247743 6.488349 4.992839 0.000000 4.030635 4.468018 5.134732 6.834817 6.054946 5.401111 7.406804 7.964113 6.545430 4.445077 6.891608 3.534469 7.782240 6.869751 4.563719 2.151552 2.735360 4.152389 1.090264 2.818836 3.168359 3.861926 5.857212 5.476621 7.732260 8.361173 6.865072 8.834250 8.345808 7.827260 6.942176 3.900642 5.144068 5.381387 7.491753 8.039258 8.757982 6.523321 7.935332 6.463351 1.777363 0.000000 3.430673 3.079411 5.456270 5.903505 5.227652 4.660946 6.173473 7.221262 6.037268 3.464949 6.445484 2.889655 7.600657 6.226292 4.241778 2.123506 3.228518 4.326829 1.095615 3.900335 4.012834 4.465978 4.810744 5.070229 6.508649 7.103157 5.472098 8.020480 7.583629 7.320211 6.618506 2.775809 4.962925 4.825859 7.490025 7.972868 8.477184 6.061641 7.233283 5.576760 1.756401 1.776378 0.000000 5.397988 6.903020 2.631770 8.971788 8.692012 7.507122 9.536756 9.761036 9.250831 6.539199 9.930791 4.459542 10.707092 10.271604 4.123973 3.392643 2.129793 2.678433 4.202497 1.094473 2.093904 3.199879 8.797348 7.226747 9.452072 10.615992 9.214340 10.811065 9.765059 9.531141 9.294922 5.162810 4.561849 4.816570 10.507541 10.646497 11.770993 10.063317 11.364206 9.892912 4.912252 3.859322 4.950939 0.000000 4.951552 6.182613 3.910242 8.280198 7.732640 6.764078 8.951450 9.168475 8.151556 5.870674 8.657463 4.236996 9.378660 8.904984 4.499299 2.819445 2.146480 3.406971 3.014835 1.094579 2.095712 3.198924 7.767529 6.533523 9.067043 9.984541 8.568687 10.158833 9.365703 8.893980 8.286011 4.921337 4.951248 5.364066 9.073047 9.413501 10.431796 8.580509 9.996221 8.594657 3.643239 2.378861 3.861736 1.759882 0.000000 7.440271 7.770671 5.540308 10.701102 10.226929 9.390061 10.838760 11.900970 10.997645 8.077863 11.396236 6.171460 12.387224 11.166093 6.403965 5.075688 4.524454 5.354105 5.159774 3.732900 2.269818 1.066138 9.871259 9.567290 10.883212 11.834919 10.126611 12.815489 12.029169 11.944615 11.431120 6.138297 7.345251 6.647312 12.085276 12.682257 13.321721 10.807806 12.162828 10.564576 6.227073 4.655400 5.078798 4.223481 4.222582 0.000000 C19H24O3 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4858,-.9991,-.2527;-.5213,-.5448,1.7234;4.9733,-1.5913,-1.2192;-3.0647,-1.6533,.2004;-3.0998,-.146,.2406;-1.8354,-.8597,-.2662;-3.0268,-2.4008,1.5194;-3.8115,-2.4046,-.8866;-3.8868,.6834,-.6977;-.6,-.779,.5322;-4.5076,1.8421,-.4226;1.8085,-.9346,.3462;-5.2757,2.5776,-1.4917;-4.5171,2.5213,.9219;2.7318,-1.9517,-.322;2.442,.4173,.082;3.6487,.2841,-.5054;3.9393,-1.1369,-.7487;1.7568,1.6681,.4984;4.6259,1.3718,-.8765;5.4022,1.8443,.2702;6.0307,2.2288,1.2221;-2.9708,.2562,1.2387;-1.6702,-.8573,-1.3365;-2.512,-3.3609,1.4045;-4.0504,-2.6077,1.8486;-2.5248,-1.8366,2.3049;-4.8652,-2.517,-.6097;-3.3878,-3.4067,-1.0081;-3.7687,-1.9045,-1.8552;-3.9585,.3057,-1.7144;1.7113,-1.1003,1.4201;2.2614,-2.3805,-1.2106;3.0301,-2.7717,.3333;-4.8692,3.5862,-1.6374;-5.2498,2.0562,-2.4517;-6.3251,2.7052,-1.1985;-4.1042,3.5338,.8374;-5.5471,2.636,1.281;-3.9517,1.9904,1.688;.758,1.7223,.0525;2.3164,2.5609,.2181;1.6148,1.669,1.5848;5.3113,.985,-1.6371;4.0946,2.2175,-1.3244;6.5904,2.5684,2.0635; 0.4722867 0.1197261 0.1057263 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= 645 642 645 645 645 MxSgAt= 46 MxSgA2= 46. 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= 628 RedAO= T EigKep= 1.69D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.56D-07 NBFU= 627 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= 643 643 643 643 643 MxSgAt= 46 MxSgA2= 46. 1 -2.26029274e+00 7.63856091e-01 -3.06589311e-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 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 0.001653688 -0.004155802 -0.011977044 0.000455801 0.003493203 0.014993913 0.015061218 -0.008167849 -0.005422539 -0.003436247 -0.005603118 0.001550557 -0.005121751 0.007201191 0.002765436 0.007624060 0.000574635 -0.004951350 0.000075114 -0.001503336 0.004019957 -0.001409304 -0.002184249 -0.003642169 0.001649639 -0.001341430 -0.001871999 -0.011112552 -0.000181965 -0.005059450 -0.000596987 0.001238966 -0.000140825 0.008263716 -0.000259966 0.005059581 -0.001392066 0.001356693 -0.003106633 -0.000411212 0.000532658 0.003877671 -0.001123044 -0.005754640 0.000954973 -0.003750682 0.003606121 0.002176381 0.002744527 -0.001275329 -0.002027967 -0.009913112 0.006451795 0.002701639 -0.000555111 0.003389950 -0.000501170 0.002438427 0.001976298 -0.001980942 0.001030812 0.000811078 -0.000442004 0.001517710 0.001758157 0.003373487 0.001238597 -0.000817022 -0.000312937 0.001261369 0.000032812 0.001091993 0.001337831 -0.001815096 -0.000571996 -0.002397251 -0.000479213 0.000032582 0.001836575 0.001726096 0.000139598 -0.002051129 0.000066920 0.000967894 0.001145682 -0.001986073 0.000366367 0.000149719 0.000968342 -0.001009906 0.000065773 -0.000569305 -0.000409863 -0.002438579 0.000550382 -0.000366502 -0.000644974 0.000868643 -0.000629830 0.001126453 -0.000646869 0.000412499 0.000629951 0.002361941 0.000411446 0.000587609 -0.000939524 -0.001572828 -0.002376227 -0.000139512 0.000812265 0.000699584 0.002157347 -0.000417043 -0.002226747 0.000142427 -0.000057548 0.000845117 -0.001040345 0.000771656 -0.002301656 -0.001525179 -0.000476064 0.001423795 0.000876866 -0.000527515 -0.000658497 -0.000756981 0.002091705 0.000532414 -0.001717234 -0.000100182 -0.001227119 0.000998951 -0.000445574 -0.000250930 -0.000281432 -0.000549722 0.015061218 0.003434318 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.392206355653 -964.392210966370 -0.000004610717 -964.392210990083 -0.000000023713 -964.392211017322 -0.000000027238 -964.392211023122 -0.000000005801 -964.392211023650 -0.000000000528 -964.392211023810 -0.000000000160 -964.392211023714 0.000000000096 -964.392211023689 0.000000000025 -964.392211024 9 9.601047901693e+02 -5.702268978813e+03 2.048861461777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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) PT82117.300S Fri Sep 6 07:06:46 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.174399 -0.319042 -0.417727 0.332887 0.622534 -0.033389 -0.585532 -0.602330 -0.174607 -0.547284 0.115774 -0.513556 -0.639494 -0.784480 -0.605378 0.596418 0.629941 0.063733 -0.738717 -0.490876 0.812393 -1.107936 0.165568 0.180290 0.155294 0.157599 0.160725 0.156305 0.159225 0.146734 0.130990 0.233089 0.230480 0.218973 0.154489 0.146670 0.159183 0.167217 0.157552 0.147988 0.192504 0.179047 0.202471 0.198105 0.214489 0.197282 -0.00000 -19.17582 -19.12080 -19.11897 -10.31196 -10.26742 -10.24552 -10.21214 -10.20307 -10.19946 -10.19384 -10.18809 -10.18526 -10.18287 -10.18009 -10.17688 -10.17184 -10.16620 -10.16219 -10.15842 -10.15707 -10.15670 -10.15543 -1.11398 -1.05102 -1.02990 -0.88566 -0.87592 -0.80785 -0.80540 -0.76440 -0.74757 -0.73609 -0.71477 -0.69243 -0.68773 -0.68552 -0.67599 -0.63227 -0.58023 -0.56903 -0.55598 -0.54320 -0.53615 -0.52387 -0.49993 -0.49276 -0.48131 -0.47757 -0.46951 -0.46715 -0.45697 -0.45264 -0.43990 -0.43054 -0.42811 -0.42411 -0.42035 -0.41876 -0.40594 -0.40384 -0.39810 -0.39617 -0.38879 -0.38166 -0.37977 -0.37704 -0.37525 -0.36826 -0.36392 -0.35950 -0.35234 -0.32819 -0.32109 -0.31552 -0.29547 -0.29025 -0.28299 -0.28205 -0.27100 -0.26431 -0.22785 -0.06341 -0.01675 0.00081 0.00919 0.01527 0.01651 0.01826 0.02079 0.02353 0.02861 0.03110 0.03525 0.03943 0.04237 0.04325 0.04871 0.05008 0.05332 0.05740 0.05924 0.06063 0.06416 0.06628 0.07057 0.07179 0.07655 0.07875 0.08084 0.08445 0.08778 0.09041 0.09445 0.09695 0.10292 0.10465 0.10772 0.10968 0.11426 0.11722 0.11847 0.12357 0.12816 0.13055 0.13322 0.13751 0.14099 0.14190 0.14490 0.14655 0.14907 0.15083 0.15553 0.15669 0.16082 0.16542 0.16887 0.17424 0.17519 0.17905 0.18142 0.18156 0.18475 0.18581 0.19063 0.19406 0.19615 0.19824 0.19975 0.20214 0.20538 0.20741 0.20964 0.21335 0.21506 0.21911 0.22004 0.22205 0.22596 0.22704 0.23042 0.23194 0.23757 0.24037 0.24256 0.24586 0.24806 0.24978 0.25068 0.25363 0.25558 0.25673 0.26386 0.26653 0.26944 0.27052 0.27404 0.27585 0.28047 0.28499 0.28747 0.28824 0.29181 0.29426 0.29497 0.29762 0.30247 0.30774 0.31203 0.31245 0.31558 0.31688 0.32169 0.32499 0.33206 0.33762 0.33782 0.34709 0.35148 0.35638 0.36142 0.36335 0.36996 0.37418 0.37838 0.38702 0.39195 0.39257 0.39909 0.40479 0.40870 0.42206 0.42820 0.43046 0.43693 0.44269 0.44846 0.45154 0.45806 0.46505 0.46632 0.47484 0.47992 0.49010 0.49485 0.50729 0.51418 0.51870 0.52411 0.53081 0.54230 0.54628 0.55593 0.55900 0.56644 0.57019 0.57349 0.57872 0.58512 0.59156 0.59805 0.60037 0.60501 0.61542 0.61831 0.62013 0.62158 0.62628 0.63396 0.63876 0.64003 0.64937 0.65258 0.65756 0.66064 0.66483 0.66857 0.67044 0.67324 0.67599 0.68201 0.68705 0.68999 0.69362 0.69643 0.69919 0.70240 0.70702 0.70937 0.71946 0.72451 0.72519 0.73073 0.73229 0.73717 0.74145 0.74176 0.74555 0.74803 0.74965 0.75803 0.76427 0.76807 0.77534 0.78286 0.78654 0.78834 0.79373 0.79535 0.81311 0.82076 0.83019 0.84124 0.84665 0.84958 0.85380 0.86677 0.88587 0.89848 0.90482 0.91256 0.91843 0.93035 0.93712 0.94809 0.95776 0.97108 0.98497 0.99301 1.00544 1.01293 1.02458 1.03304 1.04596 1.04865 1.05988 1.07209 1.08497 1.09321 1.09768 1.09963 1.11241 1.12874 1.14473 1.15679 1.15950 1.17665 1.18305 1.19468 1.20565 1.21974 1.22286 1.22727 1.23541 1.24763 1.25795 1.26880 1.27335 1.29144 1.30038 1.31443 1.32430 1.32719 1.34713 1.36169 1.36212 1.37853 1.38032 1.38650 1.40439 1.40820 1.41887 1.42490 1.43450 1.45053 1.45417 1.46319 1.46446 1.47106 1.47461 1.48220 1.49379 1.49878 1.50415 1.51157 1.51688 1.52081 1.53974 1.54593 1.55338 1.55800 1.56120 1.56959 1.58557 1.58894 1.59206 1.59552 1.60310 1.60683 1.60987 1.61395 1.62045 1.62408 1.63363 1.64496 1.65240 1.65517 1.66466 1.66582 1.67035 1.68655 1.69098 1.69269 1.70050 1.70817 1.70882 1.71920 1.72180 1.73130 1.73327 1.74325 1.74629 1.75387 1.76066 1.76305 1.76927 1.78368 1.79013 1.79171 1.80872 1.83113 1.83504 1.84153 1.84367 1.85715 1.86676 1.87543 1.88492 1.89916 1.90081 1.90540 1.90655 1.92633 1.93652 1.96225 1.97009 1.97525 1.98359 2.00201 2.00911 2.01313 2.01703 2.03087 2.04437 2.05313 2.06322 2.06569 2.07858 2.09367 2.09502 2.10232 2.11348 2.12525 2.14106 2.14414 2.15353 2.16805 2.18116 2.18833 2.19330 2.21677 2.22004 2.23033 2.24527 2.27398 2.28742 2.31125 2.31734 2.32814 2.33404 2.34630 2.36763 2.38103 2.39442 2.41050 2.42981 2.44132 2.45200 2.46754 2.47570 2.48085 2.48406 2.48745 2.49600 2.50873 2.51789 2.52237 2.53236 2.54259 2.54880 2.55090 2.55689 2.56300 2.56672 2.56948 2.58572 2.59938 2.60534 2.61437 2.62109 2.62866 2.63241 2.63677 2.64520 2.65618 2.66212 2.66380 2.66939 2.68395 2.69019 2.70202 2.71987 2.72420 2.72931 2.73720 2.74070 2.75775 2.77345 2.77811 2.78264 2.79622 2.82013 2.83522 2.84059 2.84969 2.85650 2.86564 2.87393 2.88262 2.88663 2.88848 2.89268 2.90769 2.91573 2.92085 2.93392 2.94799 2.96078 2.97234 2.98523 2.99595 3.00893 3.01448 3.02915 3.04994 3.05507 3.07745 3.08787 3.09834 3.10803 3.11115 3.12638 3.14485 3.16209 3.17824 3.19041 3.21132 3.22423 3.23197 3.25174 3.26431 3.28134 3.30960 3.32556 3.34837 3.36208 3.36934 3.38010 3.45854 3.49619 3.52004 3.54550 3.58287 3.61809 3.65426 3.66646 3.68567 3.70220 3.75882 3.76728 3.79999 3.81010 3.81868 3.82891 3.83400 3.83987 3.84379 3.85201 3.85509 3.86178 3.89036 3.92667 4.04684 4.09295 4.14786 4.15198 4.17004 4.22540 4.26839 4.28002 4.31083 4.40251 4.41004 4.53043 4.57286 4.59625 5.07031 5.10145 5.13626 5.21294 5.30017 5.38963 5.66142 5.73311 5.90636 23.55152 23.64823 23.69835 23.80822 23.82937 23.85744 23.88499 23.88860 23.90475 23.94031 23.95035 23.97378 23.99110 23.99614 23.99657 24.02526 24.20529 24.24693 25.12725 49.92713 50.01929 50.02688 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 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 0.146201 -0.313383 -0.420111 0.327266 0.637185 0.031810 -0.581037 -0.582253 -0.288786 -0.600928 0.197633 -0.467385 -0.639128 -0.789956 -0.634115 0.547431 0.679792 0.044326 -0.699589 -0.391150 0.732588 -1.158417 0.163972 0.182007 0.156110 0.159149 0.159021 0.159847 0.161392 0.149322 0.130879 0.232107 0.229439 0.221378 0.156502 0.148492 0.158480 0.161052 0.163248 0.151988 0.194061 0.178054 0.202835 0.199208 0.204562 0.198903 -0.00000 -2.36379575e+00 8.35844458e-01 -1.41862718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0082 2.1245 -0.3606 6.3829 -157.1278 -127.3299 -134.9045 11.5387 12.9069 -2.3249 -17.3404 12.4575 4.8829 11.5387 12.9069 -2.3249 -252.6749 -10.7683 -6.9052 -31.2403 83.8441 70.7041 7.6255 10.6721 11.7853 -16.1238 -12123.4139 -2442.1312 -875.7919 339.9132 442.7485 -45.6795 -9.2140 49.6200 22.4826 -2262.3969 -1874.2367 -546.8205 -24.9247 63.6994 73.6434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.392211 2.739E-9 4.816E-6 -13.5545143,9.5287558,4.0257585,8.4061158,9.0974085,-1.5681794 C01 [X(C19H24O3)] -2.378739 0.778546 -0.2043483 0.000003386 -0.000008376 -0.000006237 -0.000003728 -0.000001709 -0.000001656 0.000005417 -0.000001518 -0.000000004 0.000000229 0.000008333 -0.000003382 -0.000011110 -0.000002039 -0.000008531 0.000012326 -0.000006792 0.000002756 0.000004313 -0.000003362 -0.000005311 0.000000989 0.000002083 0.000004973 0.000006608 0.000001102 0.000002211 -0.000000101 0.000005510 0.000008831 -0.000001255 -0.000000923 0.000005764 0.000003740 0.000014926 0.000004071 -0.000001130 -0.000002156 0.000003154 -0.000002363 -0.000006829 -0.000006210 0.000006331 0.000003133 -0.000005519 -0.000024001 -0.000007624 0.000012472 0.000015076 0.000001870 -0.000000761 -0.000003052 0.000003670 -0.000002901 0.000006373 0.000000660 -0.000009332 -0.000000990 0.000007656 -0.000000912 -0.000007655 0.000005960 0.000008293 0.000004661 0.000005067 0.000001749 0.000003185 -0.000005151 -0.000000257 -0.000003899 -0.000000129 -0.000000405 0.000003277 -0.000002168 -0.000000385 -0.000001603 -0.000004906 -0.000000176 0.000000081 0.000000994 0.000001419 -0.000001164 -0.000002906 -0.000002695 0.000002348 -0.000004228 -0.000002718 0.000001247 0.000000103 -0.000004725 -0.000000738 -0.000002926 -0.000001608 -0.000001997 -0.000004229 -0.000000405 0.000001418 -0.000001429 0.000000724 0.000000987 0.000000008 0.000001655 0.000000665 0.000000172 -0.000001973 -0.000001925 -0.000002232 -0.000003666 -0.000002513 -0.000001132 -0.000001506 -0.000000722 0.000000159 -0.000000342 -0.000003291 -0.000002079 0.000000816 -0.000003306 0.000001052 0.000002705 -0.000003335 0.000002672 0.000002700 0.000000823 0.000000956 0.000001479 0.000000068 0.000002204 0.000004427 -0.000000140 0.000002696 -0.000000029 -0.000000741 0.000002311 -0.000000747 -0.000002790 0.000001544 0.000002195 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3897,-.9763,-.2022;-.6583,-.4823,1.7429;4.9037,-1.4993,-1.081;-3.1526,-1.6941,.2174;-3.2209,-.1874,.2091;-1.9334,-.8887,-.2555;-3.1195,-2.3987,1.5599;-3.8656,-2.4956,-.8564;-4.0106,.5944,-.767;-.713,-.7556,.5587;-4.6606,1.7472,-.5385;1.701,-.8637,.4144;-5.4273,2.4316,-1.642;-4.7061,2.468,.7835;2.6566,-1.8807,-.207;2.3093,.4929,.117;3.5278,.3679,-.4474;3.8529,-1.0533,-.641;1.5907,1.7407,.4829;4.487,1.4647,-.838;5.2346,1.9901,.3048;5.8394,2.4182,1.2533;-3.1165,.2487,1.1957;-1.7514,-.9163,-1.3226;-2.5824,-3.3503,1.4835;-4.1436,-2.6177,1.8799;-2.6424,-1.7991,2.3346;-4.9209,-2.6224,-.5922;-3.4185,-3.4914,-.9395;-3.8182,-2.0254,-1.8397;-4.0579,.1834,-1.7722;1.5903,-.9976,1.4914;2.2097,-2.3476,-1.0886;2.962,-2.6729,.4786;-5.0404,3.4438,-1.8134;-5.3748,1.8809,-2.5844;-6.4837,2.5451,-1.369;-4.3139,3.4863,.6731;-5.7439,2.5712,1.1231;-4.1417,1.9741,1.5746;.5982,1.7588,.0203;2.1352,2.6363,.1829;1.4315,1.7726,1.5664;5.1926,1.0694,-1.5754;3.9447,2.2839,-1.3206;6.3781,2.7964,2.092; Gaussian 16 GINC-FUENTE ALCAMI Optimization Prallethrin_RR CONF3 octanol EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3897,-.9763,-.2022;-.6583,-.4823,1.7429;4.9037,-1.4993,-1.081;-3.1526,-1.6941,.2174;-3.2209,-.1874,.2091;-1.9334,-.8887,-.2555;-3.1195,-2.3987,1.5599;-3.8656,-2.4956,-.8564;-4.0106,.5944,-.767;-.713,-.7556,.5587;-4.6606,1.7472,-.5385;1.701,-.8637,.4143;-5.4273,2.4316,-1.642;-4.7061,2.468,.7835;2.6566,-1.8807,-.207;2.3093,.4929,.117;3.5278,.3679,-.4474;3.8529,-1.0533,-.641;1.5907,1.7407,.4829;4.487,1.4647,-.838;5.2346,1.9901,.3048;5.8394,2.4182,1.2533;-3.1165,.2487,1.1957;-1.7514,-.9163,-1.3226;-2.5824,-3.3503,1.4835;-4.1436,-2.6177,1.8799;-2.6424,-1.7991,2.3346;-4.9209,-2.6224,-.5922;-3.4185,-3.4914,-.9395;-3.8182,-2.0254,-1.8397;-4.0579,.1834,-1.7722;1.5903,-.9976,1.4914;2.2097,-2.3476,-1.0886;2.962,-2.6729,.4786;-5.0404,3.4438,-1.8134;-5.3748,1.8809,-2.5844;-6.4837,2.5451,-1.369;-4.3139,3.4863,.6731;-5.7439,2.5712,1.1231;-4.1417,1.9741,1.5746;.5982,1.7588,.0203;2.1352,2.6363,.1829;1.4315,1.7726,1.5664;5.1926,1.0694,-1.5754;3.9447,2.2839,-1.3206;6.3781,2.7964,2.092; Optimization Prallethrin_RR CONF3 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 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 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 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 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 (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 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 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 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3578 1.4533 1.2165 1.2235 1.5082 1.5358 1.5166 1.5178 1.5379 1.4791 1.0838 1.4732 1.0829 1.0954 1.095 1.0897 1.0952 1.0947 1.091 1.343 1.087 1.508 1.5064 1.5276 1.5162 1.091 1.0971 1.0928 1.097 1.0968 1.0968 1.0902 1.5179 1.0931 1.0913 1.3487 1.4857 1.4707 1.5085 1.0952 1.0903 1.0956 1.4631 1.0945 1.0946 1.2037 1.0661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 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 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 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.8441 118.0325 120.1576 119.9301 115.5983 113.0233 123.7688 113.1211 119.2496 112.2018 116.0719 122.3342 115.0564 119.0367 116.7492 114.0586 110.6447 109.3469 112.5352 107.7712 108.2347 108.1638 110.069 110.0125 112.9287 107.852 108.0089 107.8079 126.8592 115.6989 117.4413 123.0571 110.3901 126.5519 120.7386 125.0792 114.1821 109.8955 110.3714 108.5292 105.3614 112.5364 110.13 110.7199 112.2102 110.7589 108.2564 106.4415 108.2367 110.19 110.2019 113.8517 106.3963 107.9682 107.9278 104.2644 110.8927 113.7587 108.9301 110.7784 108.1221 111.2048 120.6048 128.1592 110.1373 127.9889 121.8697 125.5234 126.118 108.358 110.3739 112.3715 109.7753 108.8342 106.5896 108.7132 112.5641 108.7689 110.0754 109.059 109.196 107.0175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 2 38 2 38 -1 -1 -2 -2 179.3437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1876 179.964 180.0126 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 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 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 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 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 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 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 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 -0.925 178.7543 145.6491 -98.5719 22.2011 -142.2537 7.1043 3.0127 152.3706 -0.6389 145.3105 -141.5557 4.3937 -151.2179 90.2291 -29.9957 -80.7011 160.7459 40.5211 61.145 -57.408 -177.6328 -82.9934 158.2942 37.7989 -152.5337 88.7539 -31.7414 63.8832 -54.8292 -175.3246 133.1964 -10.1218 -7.3935 -150.7117 145.0298 -35.249 -142.6417 37.0795 -3.5147 176.2065 133.5456 -46.789 -156.9641 22.7013 -12.7101 166.9553 179.9477 -0.1026 0.2308 -179.8195 -120.9815 0.0976 121.1789 59.0636 -179.8572 -58.7759 122.115 -120.7694 0.651 -57.9324 59.1832 -179.3964 126.9764 9.8897 -112.2367 8.0728 -109.0139 128.8597 -111.9542 130.9592 8.8327 -125.2608 56.6083 -6.6753 175.1938 114.9275 -63.2034 173.1386 -7.1242 -68.4241 111.313 50.3811 -129.8817 2.192 -177.0761 -179.854 0.8779 -56.6765 -178.3623 60.5287 125.5398 3.854 -117.2549 -176.9871 3.2777 2.3336 -177.4016 79.3352 -159.6891 -42.7344 -99.8557 21.12 138.0748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00116 0.00151 0.00159 0.00189 0.00202 0.00227 0.00256 0.00280 0.00599 0.00794 0.01336 0.01426 0.01493 0.01839 0.01867 0.01948 0.01990 0.02134 0.02452 0.02469 0.02806 0.02999 0.03531 0.03575 0.03758 0.04006 0.04396 0.04456 0.04566 0.04574 0.04640 0.04682 0.05296 0.05395 0.05461 0.05565 0.05586 0.05786 0.05927 0.06091 0.06140 0.06279 0.06456 0.06598 0.06699 0.06728 0.08191 0.08863 0.09686 0.09821 0.11918 0.12004 0.12088 0.12234 0.12294 0.12465 0.13081 0.13178 0.13273 0.13698 0.13811 0.14000 0.14099 0.14320 0.14452 0.14685 0.14807 0.14896 0.15599 0.15670 0.15911 0.17075 0.17418 0.17756 0.17914 0.18343 0.18734 0.19637 0.20468 0.20720 0.21308 0.22427 0.23037 0.23460 0.23526 0.25595 0.26040 0.27192 0.28059 0.28398 0.29911 0.30953 0.31599 0.31781 0.31849 0.32223 0.32239 0.32356 0.32367 0.32440 0.32741 0.32847 0.32859 0.32975 0.33065 0.33196 0.33331 0.33505 0.33550 0.33686 0.33939 0.33989 0.34219 0.34236 0.34379 0.34591 0.34711 0.34794 0.35105 0.35138 0.35596 0.35649 0.38659 0.39182 0.40331 0.45942 0.53558 0.61470 0.76643 0.80125 1.07900 Angle between quadratic step and forces= 78.00 degrees. 1 2 3 0.00188041 0.00000106 0.00000000 0.00000045 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.56588 2.74639 2.29886 2.31202 2.85015 2.90218 2.86591 2.86824 2.90619 2.79503 2.04799 2.78385 2.04639 2.06994 2.06933 2.05918 2.06964 2.06862 2.06170 2.53793 2.05412 2.84964 2.84662 2.88673 2.86513 2.06172 2.07317 2.06504 2.07306 2.07257 2.07266 2.06018 2.86839 2.06571 2.06220 2.54859 2.80765 2.77925 2.85073 2.06958 2.06030 2.07041 2.76491 2.06825 2.06845 2.27463 2.01471 2.07422 2.06006 2.09715 2.09318 2.01757 1.97263 2.16017 1.97433 2.08130 1.95829 2.02584 2.13514 2.00811 2.07758 2.03766 1.99070 1.93112 1.90846 1.96411 1.88096 1.88905 1.88781 1.92107 1.92008 1.97098 1.88237 1.88511 1.88160 2.21411 2.01933 2.04974 2.14775 1.92667 2.20875 2.10729 2.18304 1.99285 1.91804 1.92634 1.89419 1.83890 1.96413 1.92213 1.93243 1.95844 1.93311 1.88943 1.85776 1.88909 1.92318 1.92339 1.98709 1.85697 1.88440 1.88370 1.81976 1.93544 1.98546 1.90119 1.93345 1.88709 1.94089 2.10495 2.23680 1.92226 2.23383 2.12703 2.19080 2.20117 1.89120 1.92639 1.96125 1.91594 1.89952 1.86034 1.89740 1.96461 1.89837 1.92118 1.90344 1.90583 1.86781 3.13014 3.14487 3.14096 3.14181 -0.01614 3.11985 2.54206 -1.72040 0.38748 -2.48279 0.12399 0.05258 2.65937 -0.01115 2.53615 -2.47061 0.07669 -2.63925 1.57480 -0.52352 -1.40850 2.80555 0.70723 1.06718 -1.00196 -3.10028 -1.44851 2.76276 0.65972 -2.66222 1.54905 -0.55399 1.11497 -0.95695 -3.05999 2.32472 -0.17666 -0.12904 -2.63041 2.53125 -0.61521 -2.48957 0.64716 -0.06134 3.07538 2.33081 -0.81662 -2.73954 0.39621 -0.22183 2.91392 3.14068 -0.00179 0.00403 -3.13844 -2.11153 0.00170 2.11497 1.03086 -3.13910 -1.02583 2.13131 -2.10782 0.01136 -1.01111 1.03294 -3.13106 2.21616 0.17261 -1.95890 0.14090 -1.90265 2.24903 -1.95397 2.28567 0.15416 -2.18621 0.98800 -0.11651 3.05771 2.00586 -1.10311 3.02184 -0.12434 -1.19423 1.94278 0.87932 -2.26686 0.03826 -3.09056 -3.13905 0.01532 -0.98919 -3.11301 1.05643 2.19108 0.06727 -2.04648 -3.08901 0.05721 0.04073 -3.09624 1.38466 -2.78710 -0.74586 -1.74281 0.36861 2.40986 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00000 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00013 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00004 -0.00002 -0.00004 -0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00006 0.00004 0.00011 0.00000 -0.00005 -0.00010 0.00003 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00009 -0.00004 -0.00002 -0.00001 0.00002 0.00014 -0.00002 0.00001 0.00004 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00002 0.00006 0.00008 -0.00010 0.00010 -0.00009 -0.00004 0.00004 0.00017 -0.00021 0.00001 -0.00008 0.00008 -0.00003 0.00003 0.00000 0.00011 -0.00009 0.00001 0.00001 -0.00000 -0.00003 0.00006 -0.00003 -0.00002 -0.00000 0.00001 -0.00002 0.00013 -0.00007 -0.00008 -0.00004 -0.00029 -0.00035 0.00081 0.00072 0.00085 -0.00012 0.00004 -0.00011 0.00005 -0.00023 0.00003 -0.00013 0.00013 0.00064 0.00064 0.00062 0.00073 0.00072 0.00071 0.00064 0.00063 0.00062 0.00027 0.00026 0.00028 0.00020 0.00019 0.00021 0.00030 0.00029 0.00031 -0.00019 -0.00001 -0.00012 0.00006 0.00039 0.00041 0.00034 0.00036 0.00023 0.00025 0.00088 0.00081 0.00085 0.00078 0.00063 0.00056 -0.00014 -0.00003 -0.00016 -0.00005 0.00048 0.00044 0.00047 0.00038 0.00034 0.00037 -0.00035 -0.00038 -0.00037 -0.00025 -0.00027 -0.00027 -0.00068 -0.00088 -0.00081 -0.00059 -0.00078 -0.00072 -0.00076 -0.00095 -0.00089 0.00061 0.00051 0.00048 0.00038 0.00057 0.00048 0.00046 0.00053 0.00063 0.00071 0.00059 0.00066 -0.00014 -0.00030 -0.00003 -0.00019 0.00026 0.00023 0.00032 0.00014 0.00011 0.00021 -0.00019 -0.00026 -0.00004 -0.00011 -0.00099 -0.00097 -0.00102 -0.00116 -0.00115 -0.00120 0.00003 0.00005 -0.00000 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00013 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00004 -0.00002 -0.00004 -0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00006 0.00004 0.00011 0.00000 -0.00005 -0.00010 0.00003 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00009 -0.00004 -0.00002 -0.00001 0.00002 0.00014 -0.00002 0.00001 0.00004 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00002 0.00006 0.00008 -0.00010 0.00010 -0.00009 -0.00004 0.00004 0.00017 -0.00021 0.00001 -0.00008 0.00008 -0.00003 0.00003 0.00000 0.00011 -0.00009 0.00001 0.00001 -0.00000 -0.00003 0.00006 -0.00003 -0.00002 -0.00000 0.00001 -0.00002 0.00013 -0.00007 -0.00008 -0.00004 -0.00029 -0.00035 0.00081 0.00072 0.00085 -0.00012 0.00004 -0.00011 0.00005 -0.00023 0.00003 -0.00013 0.00013 0.00064 0.00064 0.00062 0.00073 0.00072 0.00071 0.00064 0.00063 0.00062 0.00027 0.00026 0.00028 0.00020 0.00019 0.00021 0.00030 0.00029 0.00031 -0.00019 -0.00001 -0.00012 0.00006 0.00039 0.00041 0.00034 0.00036 0.00023 0.00025 0.00088 0.00081 0.00085 0.00078 0.00063 0.00056 -0.00014 -0.00003 -0.00016 -0.00005 0.00048 0.00044 0.00047 0.00038 0.00034 0.00037 -0.00035 -0.00038 -0.00037 -0.00025 -0.00027 -0.00027 -0.00068 -0.00088 -0.00081 -0.00059 -0.00078 -0.00072 -0.00076 -0.00095 -0.00089 0.00061 0.00051 0.00048 0.00038 0.00057 0.00048 0.00046 0.00053 0.00063 0.00071 0.00059 0.00066 -0.00014 -0.00030 -0.00003 -0.00019 0.00026 0.00023 0.00032 0.00014 0.00011 0.00021 -0.00019 -0.00026 -0.00004 -0.00011 -0.00099 -0.00097 -0.00102 -0.00116 -0.00115 -0.00120 2.56591 2.74644 2.29886 2.31203 2.85010 2.90214 2.86593 2.86825 2.90632 2.79501 2.04800 2.78385 2.04638 2.06995 2.06934 2.05918 2.06965 2.06863 2.06172 2.53794 2.05412 2.84965 2.84661 2.88677 2.86510 2.06172 2.07318 2.06505 2.07306 2.07258 2.07267 2.06018 2.86839 2.06570 2.06222 2.54863 2.80764 2.77924 2.85076 2.06957 2.06030 2.07042 2.76492 2.06826 2.06847 2.27463 2.01471 2.07421 2.06010 2.09713 2.09314 2.01756 1.97261 2.16021 1.97434 2.08126 1.95823 2.02587 2.13525 2.00811 2.07753 2.03756 1.99073 1.93111 1.90848 1.96410 1.88096 1.88904 1.88782 1.92108 1.92009 1.97098 1.88237 1.88511 1.88159 2.21416 2.01930 2.04972 2.14775 1.92665 2.20876 2.10727 2.18309 1.99283 1.91795 1.92631 1.89417 1.83889 1.96415 1.92227 1.93240 1.95845 1.93314 1.88941 1.85775 1.88908 1.92317 1.92338 1.98713 1.85695 1.88440 1.88368 1.81982 1.93553 1.98536 1.90129 1.93336 1.88704 1.94093 2.10513 2.23659 1.92226 2.23375 2.12710 2.19077 2.20120 1.89120 1.92650 1.96116 1.91595 1.89953 1.86034 1.89737 1.96467 1.89835 1.92115 1.90344 1.90584 1.86779 3.13027 3.14480 3.14089 3.14177 -0.01643 3.11950 2.54286 -1.71968 0.38833 -2.48292 0.12404 0.05247 2.65942 -0.01138 2.53618 -2.47074 0.07682 -2.63861 1.57543 -0.52290 -1.40777 2.80627 0.70794 1.06782 -1.00133 -3.09966 -1.44823 2.76302 0.66000 -2.66201 1.54924 -0.55378 1.11527 -0.95666 -3.05968 2.32452 -0.17667 -0.12916 -2.63035 2.53164 -0.61480 -2.48922 0.64752 -0.06111 3.07563 2.33169 -0.81582 -2.73869 0.39699 -0.22120 2.91448 3.14054 -0.00182 0.00387 -3.13849 -2.11105 0.00214 2.11544 1.03123 -3.13876 -1.02546 2.13096 -2.10820 0.01099 -1.01136 1.03267 -3.13133 2.21547 0.17173 -1.95971 0.14031 -1.90343 2.24831 -1.95473 2.28472 0.15327 -2.18560 0.98852 -0.11603 3.05809 2.00643 -1.10263 3.02230 -0.12381 -1.19359 1.94349 0.87991 -2.26620 0.03812 -3.09086 -3.13907 0.01513 -0.98894 -3.11278 1.05675 2.19122 0.06737 -2.04628 -3.08919 0.05695 0.04069 -3.09635 1.38368 -2.78807 -0.74688 -1.74397 0.36747 2.40866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.006758 0.001881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.906514e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1728.9529260009 46 46 46 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 -0.0452485983 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.263964 0.000000 4.628393 6.320161 0.000000 3.638560 3.164975 8.162560 0.000000 3.718590 3.001032 8.330338 1.508232 0.000000 2.325432 2.405128 6.913834 1.535766 1.537888 0.000000 4.176497 3.124736 8.494446 1.516576 2.593212 2.642492 0.000000 4.565551 4.593080 8.828602 1.517809 2.622712 2.583907 2.530671 0.000000 4.706236 4.323925 9.162253 2.634828 1.479064 2.602994 3.894506 3.094708 0.000000 1.357806 1.216507 5.898234 2.636076 2.595098 1.473152 3.081197 3.869007 3.801835 0.000000 5.747709 5.117949 10.114863 3.832477 2.524761 3.803318 4.895578 4.328339 1.343017 4.801171 0.000000 1.453326 2.734336 3.591318 4.928009 4.972341 3.695721 5.187086 5.938414 6.011941 2.420697 6.942213 0.000000 6.893761 6.533824 11.067790 5.064850 3.892808 5.015300 6.237767 5.228135 2.479499 6.101265 1.507962 8.117837 0.000000 6.229172 5.099985 10.562456 4.478547 3.096350 4.476022 5.177417 5.294653 2.529465 5.136867 1.506367 7.231037 2.530635 0.000000 2.440637 4.092177 2.441093 5.827624 6.130661 4.696266 6.062481 6.583231 7.133784 3.634044 8.173915 1.527592 9.273828 8.608273 0.000000 2.438231 3.521507 3.483510 5.884290 5.572633 4.477528 6.317872 6.928774 6.382205 3.299690 7.112141 1.516159 8.167439 7.318607 2.420611 0.000000 3.422647 4.800368 2.404404 7.022901 6.803245 5.607229 7.474666 7.939118 7.548540 4.500980 8.304250 2.365761 9.267080 8.586227 2.423464 1.348658 0.000000 3.491662 5.134108 1.223470 7.086834 7.177050 5.801456 7.434243 7.855020 8.035189 4.730195 8.962822 2.404199 9.963285 9.364034 1.517889 2.312487 1.470714 0.000000 3.048558 3.404000 4.890763 5.862348 5.190775 4.458539 6.362493 7.036446 5.852403 3.397679 6.334202 2.607652 7.365075 6.345840 3.837543 1.485742 2.549971 3.766543 0.000000 4.811526 6.076693 3.003040 8.334004 7.952245 6.862976 8.862065 9.243998 8.542364 5.824165 9.156906 3.840853 9.993727 9.388845 3.865325 2.568868 1.508540 2.604134 3.195261 0.000000 5.703415 6.550323 3.769043 9.161069 8.731878 7.744791 9.519891 10.211921 9.411141 6.555668 9.934022 4.543402 10.847107 9.963718 4.678780 3.291541 2.471904 3.473581 3.656741 1.463129 0.000000 6.583318 7.132513 4.655256 9.941834 9.485189 8.580756 10.176427 11.080794 10.219112 7.313645 10.672919 5.348034 11.632756 10.556143 5.544680 4.178511 3.527000 4.425610 4.370821 2.666769 1.203683 0.000000 3.968374 2.622266 8.518344 2.175541 1.083752 2.190708 2.672379 3.507646 2.184291 2.681606 2.763543 5.005565 4.261141 2.760878 6.311105 5.537343 6.845454 7.323924 4.989151 7.964166 8.577070 9.215085 0.000000 2.417304 3.283362 6.684958 2.222592 2.244305 1.082901 3.518304 2.679869 2.773964 2.154890 4.021521 3.865055 4.982206 4.961841 4.648120 4.532910 5.503170 5.647199 4.635638 6.694920 7.739450 8.681850 3.092368 0.000000 4.160663 3.463400 8.126795 2.161301 3.469222 3.083010 1.095367 2.802143 4.760782 3.329059 5.864444 5.066923 7.161859 6.233253 5.697763 6.369157 7.408667 7.155565 6.658430 8.862909 9.540162 10.210583 3.649793 3.806503 0.000000 5.251729 4.089784 9.584982 2.144637 3.090227 3.526278 1.095043 2.753106 4.164349 4.120972 5.016832 6.275642 6.288688 5.232957 7.151293 7.377248 8.554597 8.529103 7.336904 9.926821 10.567099 11.198841 3.120853 4.344449 1.769505 0.000000 4.038086 2.453760 8.288546 2.180385 2.729467 2.835539 1.089670 3.487646 4.149797 2.822313 4.990399 4.840179 6.439553 4.987366 5.877546 5.889859 7.106837 7.183209 5.820528 8.458558 8.973589 9.533957 2.390707 3.866370 1.770362 1.769307 0.000000 5.573552 5.310583 9.900665 2.155011 3.075903 3.470449 2.815374 1.095207 3.347699 4.745107 4.377676 6.924974 5.186662 5.277415 7.623430 7.904646 8.963444 8.913079 7.911609 10.260325 11.189873 12.024885 3.833517 3.672905 3.210409 2.591453 3.799400 0.000000 4.622989 4.885550 8.558493 2.153893 3.503472 3.073644 2.744140 1.094669 4.132032 4.129057 5.398704 5.911578 6.293634 6.335691 6.327538 7.056772 7.961625 7.675027 7.381747 9.331180 10.318460 11.200036 4.317243 3.091458 2.567097 3.039476 3.766431 1.769983 0.000000 4.635609 5.020058 8.770662 2.187303 2.816466 2.711851 3.490658 1.091005 2.837434 4.123979 4.078634 6.073854 4.742667 5.278280 6.679057 6.907719 7.850495 7.824780 6.988165 9.064304 10.132914 11.071681 3.857162 2.401934 3.784989 3.780539 4.342645 1.768785 1.766092 0.000000 4.857056 4.935159 9.144382 2.881459 2.182556 2.821854 4.318629 2.837747 1.086994 4.183661 2.081049 6.248346 2.635625 3.488700 7.196849 6.648741 7.702704 8.086340 6.278314 8.690817 9.691639 10.587947 3.114303 2.594488 5.026277 4.603443 4.774904 3.163810 3.821765 2.222785 0.000000 2.076113 2.320575 4.224649 4.960182 5.044651 3.934547 4.914318 6.125637 6.245406 2.496765 7.122400 1.091016 8.415722 7.222014 2.191208 2.151189 3.062307 3.109543 2.918158 4.458756 4.859551 5.457048 4.877970 4.369515 4.790297 5.971061 4.389677 7.026900 6.100561 6.434678 6.629351 0.000000 2.445087 4.440917 2.824424 5.557548 5.986762 4.470790 5.951270 6.081540 6.888417 3.713503 8.016897 2.172432 9.026055 8.632689 1.093126 3.087279 3.085837 2.139036 4.423431 4.447778 5.468695 6.432105 6.350318 4.218225 5.530398 7.017796 5.963374 7.153119 5.745187 6.083057 6.793793 2.977004 0.000000 3.155751 4.416337 2.753136 6.197948 6.669228 5.261942 6.183013 6.959172 7.800253 4.145887 8.869961 2.206273 10.046541 9.237053 1.091271 3.252531 3.228675 2.161044 4.621767 4.602095 5.190222 5.899085 6.782194 5.342876 5.675335 7.242700 5.968071 7.955461 6.587271 7.194809 7.905923 2.390419 1.768581 0.000000 7.184627 6.874849 11.129044 5.838281 4.537267 5.554290 7.014537 6.129631 3.205373 6.479792 2.155952 8.304402 1.097072 2.794194 9.496001 8.151813 9.205451 10.034331 7.221130 9.779553 10.591256 11.350178 4.792151 5.483468 7.941709 7.154513 7.102425 6.189041 7.175657 5.604119 3.405438 8.637951 9.307439 10.329838 0.000000 6.860665 6.823168 10.924061 5.056576 4.089161 4.993747 6.369999 4.941440 2.611382 6.209914 2.171153 8.160430 1.092774 3.483439 9.181823 8.262580 9.279700 9.876079 7.612287 10.023966 10.996328 11.864927 4.696126 4.748242 7.191036 6.456326 6.723510 4.945181 5.949281 4.270463 2.296869 8.568079 8.811504 9.981110 1.774500 0.000000 7.810583 7.265239 12.087729 5.619923 4.539047 5.808205 6.658627 5.703146 3.206849 6.921799 2.156397 9.043719 1.097015 2.792598 10.221674 9.150758 10.286841 10.969158 8.322999 11.036572 11.850203 12.599660 4.815522 5.863274 7.623146 6.533485 6.880727 5.454249 6.783685 5.311842 3.409493 9.269437 9.979554 10.948176 1.757350 1.774232 0.000000 6.542496 5.500648 10.625296 5.328466 3.860833 5.066445 6.070114 6.190570 3.244794 5.565314 2.147654 7.427497 2.776948 1.096756 8.841177 7.289466 8.513017 9.435564 6.160137 9.155663 9.671990 10.225797 3.491246 5.470992 7.098852 6.224512 5.787062 6.267802 7.217303 6.077677 4.117489 7.458862 8.927154 9.534792 2.590792 3.783381 3.124719 0.000000 7.208493 5.964173 11.610306 5.072276 3.848507 5.328303 5.637223 5.754878 3.237975 6.057729 2.147842 8.229660 2.786633 1.096806 9.599845 8.377721 9.658452 10.408978 7.409214 10.475823 11.024298 11.585094 3.507522 5.838178 6.722282 5.482583 5.494258 5.531073 6.812937 5.797827 4.114200 8.164756 9.609658 10.183787 3.143151 3.789203 2.599670 1.756411 0.000000 5.691665 4.265663 10.046671 4.034359 2.717468 4.052279 4.490727 5.095505 2.720993 4.498765 2.187653 6.598158 3.494074 1.090200 8.015592 6.777438 8.092523 8.830969 5.840063 8.974108 9.461856 9.996119 2.042437 4.739383 5.548773 4.601977 4.130693 5.141014 6.059288 5.268585 3.796648 6.457059 8.130744 8.559108 3.800833 4.338983 3.804716 1.768932 1.768519 0.000000 2.751994 3.093268 5.510496 5.101904 4.290544 3.673455 5.785910 6.228485 4.818336 2.886357 5.288414 2.872075 6.286653 5.405688 4.187425 2.130681 3.276554 4.351763 1.095172 3.993279 4.650864 5.424535 4.178584 3.805252 6.193546 6.715417 5.340057 7.073206 6.679758 6.106082 5.232009 3.278158 4.548476 5.043580 6.164024 6.517408 7.259575 5.247743 6.488349 4.992839 0.000000 4.030635 4.468018 5.134732 6.834817 6.054946 5.401111 7.406804 7.964113 6.545430 4.445077 6.891608 3.534469 7.782240 6.869751 4.563719 2.151552 2.735360 4.152389 1.090264 2.818836 3.168359 3.861926 5.857212 5.476621 7.732260 8.361173 6.865072 8.834250 8.345808 7.827260 6.942176 3.900642 5.144068 5.381387 7.491753 8.039258 8.757982 6.523321 7.935332 6.463351 1.777363 0.000000 3.430673 3.079411 5.456270 5.903505 5.227652 4.660946 6.173473 7.221262 6.037268 3.464949 6.445484 2.889655 7.600657 6.226292 4.241778 2.123506 3.228518 4.326829 1.095615 3.900335 4.012834 4.465978 4.810744 5.070229 6.508649 7.103157 5.472098 8.020480 7.583629 7.320211 6.618506 2.775809 4.962925 4.825859 7.490025 7.972868 8.477184 6.061641 7.233283 5.576760 1.756401 1.776378 0.000000 5.397988 6.903020 2.631770 8.971788 8.692012 7.507122 9.536756 9.761036 9.250831 6.539199 9.930791 4.459542 10.707092 10.271604 4.123973 3.392643 2.129793 2.678433 4.202497 1.094473 2.093904 3.199879 8.797348 7.226747 9.452072 10.615992 9.214340 10.811065 9.765059 9.531141 9.294922 5.162810 4.561849 4.816570 10.507541 10.646497 11.770993 10.063317 11.364206 9.892912 4.912252 3.859322 4.950939 0.000000 4.951552 6.182613 3.910242 8.280198 7.732640 6.764078 8.951450 9.168475 8.151556 5.870674 8.657463 4.236996 9.378660 8.904984 4.499299 2.819445 2.146480 3.406971 3.014835 1.094579 2.095712 3.198924 7.767529 6.533523 9.067043 9.984541 8.568687 10.158833 9.365703 8.893980 8.286011 4.921337 4.951248 5.364066 9.073047 9.413501 10.431796 8.580509 9.996221 8.594657 3.643239 2.378861 3.861736 1.759882 0.000000 7.440271 7.770671 5.540308 10.701102 10.226929 9.390061 10.838760 11.900970 10.997645 8.077863 11.396236 6.171460 12.387224 11.166093 6.403965 5.075688 4.524454 5.354105 5.159774 3.732900 2.269818 1.066138 9.871259 9.567290 10.883212 11.834919 10.126611 12.815489 12.029169 11.944615 11.431120 6.138297 7.345251 6.647312 12.085276 12.682257 13.321721 10.807806 12.162828 10.564576 6.227073 4.655400 5.078798 4.223481 4.222582 0.000000 C19H24O3 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4858,-.9991,-.2527;-.5213,-.5448,1.7234;4.9733,-1.5913,-1.2192;-3.0647,-1.6533,.2004;-3.0998,-.146,.2406;-1.8354,-.8597,-.2662;-3.0268,-2.4008,1.5194;-3.8115,-2.4046,-.8866;-3.8868,.6834,-.6977;-.6,-.779,.5322;-4.5076,1.8421,-.4226;1.8085,-.9346,.3462;-5.2757,2.5776,-1.4917;-4.5171,2.5213,.9219;2.7318,-1.9517,-.322;2.442,.4173,.082;3.6487,.2841,-.5054;3.9393,-1.1369,-.7487;1.7568,1.6681,.4984;4.6259,1.3718,-.8765;5.4022,1.8443,.2702;6.0307,2.2288,1.2221;-2.9708,.2562,1.2387;-1.6702,-.8573,-1.3365;-2.512,-3.3609,1.4045;-4.0504,-2.6077,1.8486;-2.5248,-1.8366,2.3049;-4.8652,-2.517,-.6097;-3.3878,-3.4067,-1.0081;-3.7687,-1.9045,-1.8552;-3.9585,.3057,-1.7144;1.7113,-1.1003,1.4201;2.2614,-2.3805,-1.2106;3.0301,-2.7717,.3333;-4.8692,3.5862,-1.6374;-5.2498,2.0562,-2.4517;-6.3251,2.7052,-1.1985;-4.1042,3.5338,.8374;-5.5471,2.636,1.281;-3.9517,1.9904,1.688;.758,1.7223,.0525;2.3164,2.5609,.2181;1.6148,1.669,1.5848;5.3113,.985,-1.6371;4.0946,2.2175,-1.3244;6.5904,2.5684,2.0635; 0.4722867 0.1197261 0.1057263 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= 628 RedAO= T EigKep= 1.69D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.56D-07 NBFU= 627 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= 643 643 643 643 643 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.392211023698 -964.392211024 1 9.601047900225e+02 -5.702268976219e+03 2.048861459329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14311 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.39D+02 6.57D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 3.93D+01 1.41D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 3.99D-01 8.25D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.34D-03 2.59D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 3.42D-06 1.20D-04. 109 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 6.03D-09 5.91D-06. 32 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 9.24D-12 3.20D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.13D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 834 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.150 -26.889 317.786 -7.930 20.095 273.361 366.396 -31.312 328.311 -11.551 28.473 312.603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45949.100S Fri Sep 6 08:43:00 2024 -19.17582 -19.12080 -19.11897 -10.31196 -10.26742 -10.24552 -10.21214 -10.20307 -10.19946 -10.19384 -10.18809 -10.18526 -10.18287 -10.18009 -10.17688 -10.17184 -10.16620 -10.16219 -10.15842 -10.15707 -10.15670 -10.15543 -1.11398 -1.05102 -1.02990 -0.88566 -0.87592 -0.80785 -0.80540 -0.76440 -0.74757 -0.73609 -0.71477 -0.69243 -0.68773 -0.68552 -0.67599 -0.63227 -0.58023 -0.56903 -0.55598 -0.54320 -0.53615 -0.52387 -0.49993 -0.49276 -0.48131 -0.47757 -0.46951 -0.46715 -0.45697 -0.45264 -0.43990 -0.43054 -0.42811 -0.42411 -0.42035 -0.41876 -0.40594 -0.40384 -0.39810 -0.39617 -0.38879 -0.38166 -0.37977 -0.37704 -0.37525 -0.36826 -0.36392 -0.35950 -0.35234 -0.32819 -0.32109 -0.31552 -0.29547 -0.29025 -0.28299 -0.28205 -0.27100 -0.26431 -0.22785 -0.06341 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.146201 -0.313383 -0.420111 0.327266 0.637185 0.031810 -0.581037 -0.582253 -0.288786 -0.600928 0.197633 -0.467385 -0.639128 -0.789956 -0.634115 0.547431 0.679792 0.044326 -0.699589 -0.391150 0.732587 -1.158416 0.163972 0.182007 0.156110 0.159149 0.159021 0.159847 0.161392 0.149322 0.130879 0.232107 0.229439 0.221378 0.156502 0.148492 0.158480 0.161052 0.163248 0.151988 0.194061 0.178054 0.202835 0.199208 0.204562 0.198903 -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 0.146201 -0.313383 -0.420111 0.327266 0.801156 0.213817 -0.106757 -0.111693 -0.157907 -0.600928 0.197633 -0.235278 -0.175654 -0.313668 -0.183297 0.547431 0.679792 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Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Prallethrin_RR CONF3 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1728.9529260009 46 46 46 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 -0.0452485983 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263964 0.000000 4.628393 6.320161 0.000000 3.638560 3.164975 8.162560 0.000000 3.718590 3.001032 8.330338 1.508232 0.000000 2.325432 2.405128 6.913834 1.535766 1.537888 0.000000 4.176497 3.124736 8.494446 1.516576 2.593212 2.642492 0.000000 4.565551 4.593080 8.828602 1.517809 2.622712 2.583907 2.530671 0.000000 4.706236 4.323925 9.162253 2.634828 1.479064 2.602994 3.894506 3.094708 0.000000 1.357806 1.216507 5.898234 2.636076 2.595098 1.473152 3.081197 3.869007 3.801835 0.000000 5.747709 5.117949 10.114863 3.832477 2.524761 3.803318 4.895578 4.328339 1.343017 4.801171 0.000000 1.453326 2.734336 3.591318 4.928009 4.972341 3.695721 5.187086 5.938414 6.011941 2.420697 6.942213 0.000000 6.893761 6.533824 11.067790 5.064850 3.892808 5.015300 6.237767 5.228135 2.479499 6.101265 1.507962 8.117837 0.000000 6.229172 5.099985 10.562456 4.478547 3.096350 4.476022 5.177417 5.294653 2.529465 5.136867 1.506367 7.231037 2.530635 0.000000 2.440637 4.092177 2.441093 5.827624 6.130661 4.696266 6.062481 6.583231 7.133784 3.634044 8.173915 1.527592 9.273828 8.608273 0.000000 2.438231 3.521507 3.483510 5.884290 5.572633 4.477528 6.317872 6.928774 6.382205 3.299690 7.112141 1.516159 8.167439 7.318607 2.420611 0.000000 3.422647 4.800368 2.404404 7.022901 6.803245 5.607229 7.474666 7.939118 7.548540 4.500980 8.304250 2.365761 9.267080 8.586227 2.423464 1.348658 0.000000 3.491662 5.134108 1.223470 7.086834 7.177050 5.801456 7.434243 7.855020 8.035189 4.730195 8.962822 2.404199 9.963285 9.364034 1.517889 2.312487 1.470714 0.000000 3.048558 3.404000 4.890763 5.862348 5.190775 4.458539 6.362493 7.036446 5.852403 3.397679 6.334202 2.607652 7.365075 6.345840 3.837543 1.485742 2.549971 3.766543 0.000000 4.811526 6.076693 3.003040 8.334004 7.952245 6.862976 8.862065 9.243998 8.542364 5.824165 9.156906 3.840853 9.993727 9.388845 3.865325 2.568868 1.508540 2.604134 3.195261 0.000000 5.703415 6.550323 3.769043 9.161069 8.731878 7.744791 9.519891 10.211921 9.411141 6.555668 9.934022 4.543402 10.847107 9.963718 4.678780 3.291541 2.471904 3.473581 3.656741 1.463129 0.000000 6.583318 7.132513 4.655256 9.941834 9.485189 8.580756 10.176427 11.080794 10.219112 7.313645 10.672919 5.348034 11.632756 10.556143 5.544680 4.178511 3.527000 4.425610 4.370821 2.666769 1.203683 0.000000 3.968374 2.622266 8.518344 2.175541 1.083752 2.190708 2.672379 3.507646 2.184291 2.681606 2.763543 5.005565 4.261141 2.760878 6.311105 5.537343 6.845454 7.323924 4.989151 7.964166 8.577070 9.215085 0.000000 2.417304 3.283362 6.684958 2.222592 2.244305 1.082901 3.518304 2.679869 2.773964 2.154890 4.021521 3.865055 4.982206 4.961841 4.648120 4.532910 5.503170 5.647199 4.635638 6.694920 7.739450 8.681850 3.092368 0.000000 4.160663 3.463400 8.126795 2.161301 3.469222 3.083010 1.095367 2.802143 4.760782 3.329059 5.864444 5.066923 7.161859 6.233253 5.697763 6.369157 7.408667 7.155565 6.658430 8.862909 9.540162 10.210583 3.649793 3.806503 0.000000 5.251729 4.089784 9.584982 2.144637 3.090227 3.526278 1.095043 2.753106 4.164349 4.120972 5.016832 6.275642 6.288688 5.232957 7.151293 7.377248 8.554597 8.529103 7.336904 9.926821 10.567099 11.198841 3.120853 4.344449 1.769505 0.000000 4.038086 2.453760 8.288546 2.180385 2.729467 2.835539 1.089670 3.487646 4.149797 2.822313 4.990399 4.840179 6.439553 4.987366 5.877546 5.889859 7.106837 7.183209 5.820528 8.458558 8.973589 9.533957 2.390707 3.866370 1.770362 1.769307 0.000000 5.573552 5.310583 9.900665 2.155011 3.075903 3.470449 2.815374 1.095207 3.347699 4.745107 4.377676 6.924974 5.186662 5.277415 7.623430 7.904646 8.963444 8.913079 7.911609 10.260325 11.189873 12.024885 3.833517 3.672905 3.210409 2.591453 3.799400 0.000000 4.622989 4.885550 8.558493 2.153893 3.503472 3.073644 2.744140 1.094669 4.132032 4.129057 5.398704 5.911578 6.293634 6.335691 6.327538 7.056772 7.961625 7.675027 7.381747 9.331180 10.318460 11.200036 4.317243 3.091458 2.567097 3.039476 3.766431 1.769983 0.000000 4.635609 5.020058 8.770662 2.187303 2.816466 2.711851 3.490658 1.091005 2.837434 4.123979 4.078634 6.073854 4.742667 5.278280 6.679057 6.907719 7.850495 7.824780 6.988165 9.064304 10.132914 11.071681 3.857162 2.401934 3.784989 3.780539 4.342645 1.768785 1.766092 0.000000 4.857056 4.935159 9.144382 2.881459 2.182556 2.821854 4.318629 2.837747 1.086994 4.183661 2.081049 6.248346 2.635625 3.488700 7.196849 6.648741 7.702704 8.086340 6.278314 8.690817 9.691639 10.587947 3.114303 2.594488 5.026277 4.603443 4.774904 3.163810 3.821765 2.222785 0.000000 2.076113 2.320575 4.224649 4.960182 5.044651 3.934547 4.914318 6.125637 6.245406 2.496765 7.122400 1.091016 8.415722 7.222014 2.191208 2.151189 3.062307 3.109543 2.918158 4.458756 4.859551 5.457048 4.877970 4.369515 4.790297 5.971061 4.389677 7.026900 6.100561 6.434678 6.629351 0.000000 2.445087 4.440917 2.824424 5.557548 5.986762 4.470790 5.951270 6.081540 6.888417 3.713503 8.016897 2.172432 9.026055 8.632689 1.093126 3.087279 3.085837 2.139036 4.423431 4.447778 5.468695 6.432105 6.350318 4.218225 5.530398 7.017796 5.963374 7.153119 5.745187 6.083057 6.793793 2.977004 0.000000 3.155751 4.416337 2.753136 6.197948 6.669228 5.261942 6.183013 6.959172 7.800253 4.145887 8.869961 2.206273 10.046541 9.237053 1.091271 3.252531 3.228675 2.161044 4.621767 4.602095 5.190222 5.899085 6.782194 5.342876 5.675335 7.242700 5.968071 7.955461 6.587271 7.194809 7.905923 2.390419 1.768581 0.000000 7.184627 6.874849 11.129044 5.838281 4.537267 5.554290 7.014537 6.129631 3.205373 6.479792 2.155952 8.304402 1.097072 2.794194 9.496001 8.151813 9.205451 10.034331 7.221130 9.779553 10.591256 11.350178 4.792151 5.483468 7.941709 7.154513 7.102425 6.189041 7.175657 5.604119 3.405438 8.637951 9.307439 10.329838 0.000000 6.860665 6.823168 10.924061 5.056576 4.089161 4.993747 6.369999 4.941440 2.611382 6.209914 2.171153 8.160430 1.092774 3.483439 9.181823 8.262580 9.279700 9.876079 7.612287 10.023966 10.996328 11.864927 4.696126 4.748242 7.191036 6.456326 6.723510 4.945181 5.949281 4.270463 2.296869 8.568079 8.811504 9.981110 1.774500 0.000000 7.810583 7.265239 12.087729 5.619923 4.539047 5.808205 6.658627 5.703146 3.206849 6.921799 2.156397 9.043719 1.097015 2.792598 10.221674 9.150758 10.286841 10.969158 8.322999 11.036572 11.850203 12.599660 4.815522 5.863274 7.623146 6.533485 6.880727 5.454249 6.783685 5.311842 3.409493 9.269437 9.979554 10.948176 1.757350 1.774232 0.000000 6.542496 5.500648 10.625296 5.328466 3.860833 5.066445 6.070114 6.190570 3.244794 5.565314 2.147654 7.427497 2.776948 1.096756 8.841177 7.289466 8.513017 9.435564 6.160137 9.155663 9.671990 10.225797 3.491246 5.470992 7.098852 6.224512 5.787062 6.267802 7.217303 6.077677 4.117489 7.458862 8.927154 9.534792 2.590792 3.783381 3.124719 0.000000 7.208493 5.964173 11.610306 5.072276 3.848507 5.328303 5.637223 5.754878 3.237975 6.057729 2.147842 8.229660 2.786633 1.096806 9.599845 8.377721 9.658452 10.408978 7.409214 10.475823 11.024298 11.585094 3.507522 5.838178 6.722282 5.482583 5.494258 5.531073 6.812937 5.797827 4.114200 8.164756 9.609658 10.183787 3.143151 3.789203 2.599670 1.756411 0.000000 5.691665 4.265663 10.046671 4.034359 2.717468 4.052279 4.490727 5.095505 2.720993 4.498765 2.187653 6.598158 3.494074 1.090200 8.015592 6.777438 8.092523 8.830969 5.840063 8.974108 9.461856 9.996119 2.042437 4.739383 5.548773 4.601977 4.130693 5.141014 6.059288 5.268585 3.796648 6.457059 8.130744 8.559108 3.800833 4.338983 3.804716 1.768932 1.768519 0.000000 2.751994 3.093268 5.510496 5.101904 4.290544 3.673455 5.785910 6.228485 4.818336 2.886357 5.288414 2.872075 6.286653 5.405688 4.187425 2.130681 3.276554 4.351763 1.095172 3.993279 4.650864 5.424535 4.178584 3.805252 6.193546 6.715417 5.340057 7.073206 6.679758 6.106082 5.232009 3.278158 4.548476 5.043580 6.164024 6.517408 7.259575 5.247743 6.488349 4.992839 0.000000 4.030635 4.468018 5.134732 6.834817 6.054946 5.401111 7.406804 7.964113 6.545430 4.445077 6.891608 3.534469 7.782240 6.869751 4.563719 2.151552 2.735360 4.152389 1.090264 2.818836 3.168359 3.861926 5.857212 5.476621 7.732260 8.361173 6.865072 8.834250 8.345808 7.827260 6.942176 3.900642 5.144068 5.381387 7.491753 8.039258 8.757982 6.523321 7.935332 6.463351 1.777363 0.000000 3.430673 3.079411 5.456270 5.903505 5.227652 4.660946 6.173473 7.221262 6.037268 3.464949 6.445484 2.889655 7.600657 6.226292 4.241778 2.123506 3.228518 4.326829 1.095615 3.900335 4.012834 4.465978 4.810744 5.070229 6.508649 7.103157 5.472098 8.020480 7.583629 7.320211 6.618506 2.775809 4.962925 4.825859 7.490025 7.972868 8.477184 6.061641 7.233283 5.576760 1.756401 1.776378 0.000000 5.397988 6.903020 2.631770 8.971788 8.692012 7.507122 9.536756 9.761036 9.250831 6.539199 9.930791 4.459542 10.707092 10.271604 4.123973 3.392643 2.129793 2.678433 4.202497 1.094473 2.093904 3.199879 8.797348 7.226747 9.452072 10.615992 9.214340 10.811065 9.765059 9.531141 9.294922 5.162810 4.561849 4.816570 10.507541 10.646497 11.770993 10.063317 11.364206 9.892912 4.912252 3.859322 4.950939 0.000000 4.951552 6.182613 3.910242 8.280198 7.732640 6.764078 8.951450 9.168475 8.151556 5.870674 8.657463 4.236996 9.378660 8.904984 4.499299 2.819445 2.146480 3.406971 3.014835 1.094579 2.095712 3.198924 7.767529 6.533523 9.067043 9.984541 8.568687 10.158833 9.365703 8.893980 8.286011 4.921337 4.951248 5.364066 9.073047 9.413501 10.431796 8.580509 9.996221 8.594657 3.643239 2.378861 3.861736 1.759882 0.000000 7.440271 7.770671 5.540308 10.701102 10.226929 9.390061 10.838760 11.900970 10.997645 8.077863 11.396236 6.171460 12.387224 11.166093 6.403965 5.075688 4.524454 5.354105 5.159774 3.732900 2.269818 1.066138 9.871259 9.567290 10.883212 11.834919 10.126611 12.815489 12.029169 11.944615 11.431120 6.138297 7.345251 6.647312 12.085276 12.682257 13.321721 10.807806 12.162828 10.564576 6.227073 4.655400 5.078798 4.223481 4.222582 0.000000 C19H24O3 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 0 276.20149999999984 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0.4722867 0.1197261 0.1057263 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= 628 RedAO= T EigKep= 1.69D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.56D-07 NBFU= 627 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= 643 643 643 643 643 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.392211023761 -964.392211024 1 9.601047896858e+02 -5.702268975860e+03 2.048861459307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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. PT404.600S Fri Sep 6 08:43:53 2024 -19.17582 -19.12080 -19.11897 -10.31196 -10.26742 -10.24552 -10.21214 -10.20307 -10.19946 -10.19384 -10.18809 -10.18526 -10.18287 -10.18009 -10.17688 -10.17184 -10.16620 -10.16219 -10.15842 -10.15707 -10.15670 -10.15543 -1.11398 -1.05102 -1.02990 -0.88566 -0.87592 -0.80785 -0.80540 -0.76440 -0.74757 -0.73609 -0.71477 -0.69243 -0.68773 -0.68552 -0.67599 -0.63227 -0.58023 -0.56903 -0.55598 -0.54320 -0.53615 -0.52387 -0.49993 -0.49276 -0.48131 -0.47757 -0.46951 -0.46715 -0.45697 -0.45264 -0.43990 -0.43054 -0.42811 -0.42411 -0.42035 -0.41876 -0.40594 -0.40384 -0.39810 -0.39617 -0.38879 -0.38166 -0.37977 -0.37704 -0.37525 -0.36826 -0.36392 -0.35950 -0.35234 -0.32819 -0.32109 -0.31552 -0.29547 -0.29025 -0.28299 -0.28205 -0.27100 -0.26431 -0.22785 -0.06341 -0.01675 0.00081 0.00919 0.01527 0.01651 0.01826 0.02079 0.02353 0.02861 0.03110 0.03525 0.03943 0.04237 0.04325 0.04871 0.05008 0.05332 0.05740 0.05924 0.06063 0.06416 0.06628 0.07057 0.07179 0.07655 0.07875 0.08084 0.08445 0.08778 0.09041 0.09445 0.09695 0.10292 0.10465 0.10772 0.10968 0.11426 0.11722 0.11847 0.12357 0.12816 0.13055 0.13322 0.13751 0.14099 0.14190 0.14490 0.14655 0.14907 0.15083 0.15553 0.15669 0.16082 0.16542 0.16887 0.17424 0.17519 0.17905 0.18142 0.18156 0.18475 0.18581 0.19063 0.19406 0.19615 0.19824 0.19975 0.20214 0.20538 0.20741 0.20964 0.21335 0.21506 0.21911 0.22004 0.22205 0.22596 0.22704 0.23042 0.23194 0.23757 0.24037 0.24256 0.24586 0.24806 0.24978 0.25068 0.25363 0.25558 0.25673 0.26386 0.26653 0.26944 0.27052 0.27404 0.27585 0.28047 0.28499 0.28747 0.28824 0.29181 0.29426 0.29497 0.29762 0.30247 0.30774 0.31203 0.31245 0.31558 0.31688 0.32169 0.32499 0.33206 0.33762 0.33782 0.34709 0.35148 0.35638 0.36142 0.36335 0.36996 0.37418 0.37838 0.38702 0.39195 0.39257 0.39909 0.40479 0.40870 0.42206 0.42820 0.43046 0.43693 0.44269 0.44846 0.45154 0.45806 0.46505 0.46632 0.47484 0.47992 0.49010 0.49485 0.50729 0.51418 0.51870 0.52411 0.53081 0.54230 0.54628 0.55593 0.55900 0.56644 0.57019 0.57349 0.57872 0.58512 0.59156 0.59805 0.60037 0.60501 0.61542 0.61831 0.62013 0.62158 0.62628 0.63396 0.63876 0.64003 0.64937 0.65258 0.65756 0.66064 0.66483 0.66857 0.67044 0.67324 0.67599 0.68201 0.68705 0.68999 0.69362 0.69643 0.69919 0.70240 0.70702 0.70937 0.71946 0.72451 0.72519 0.73073 0.73229 0.73717 0.74145 0.74176 0.74555 0.74803 0.74965 0.75803 0.76427 0.76807 0.77534 0.78286 0.78654 0.78834 0.79373 0.79535 0.81311 0.82076 0.83019 0.84124 0.84665 0.84958 0.85380 0.86677 0.88587 0.89848 0.90482 0.91256 0.91843 0.93035 0.93712 0.94809 0.95776 0.97108 0.98497 0.99301 1.00544 1.01293 1.02458 1.03304 1.04596 1.04865 1.05988 1.07209 1.08497 1.09321 1.09768 1.09963 1.11241 1.12874 1.14473 1.15679 1.15950 1.17665 1.18305 1.19468 1.20565 1.21974 1.22286 1.22727 1.23541 1.24763 1.25795 1.26880 1.27335 1.29144 1.30038 1.31443 1.32430 1.32719 1.34713 1.36169 1.36212 1.37853 1.38032 1.38650 1.40439 1.40820 1.41887 1.42490 1.43450 1.45053 1.45417 1.46319 1.46446 1.47106 1.47461 1.48220 1.49379 1.49878 1.50415 1.51157 1.51688 1.52081 1.53974 1.54593 1.55338 1.55800 1.56120 1.56959 1.58557 1.58894 1.59206 1.59552 1.60310 1.60683 1.60987 1.61395 1.62045 1.62408 1.63363 1.64496 1.65240 1.65517 1.66466 1.66582 1.67035 1.68655 1.69098 1.69269 1.70050 1.70817 1.70882 1.71920 1.72180 1.73130 1.73327 1.74325 1.74629 1.75387 1.76066 1.76305 1.76927 1.78368 1.79013 1.79171 1.80872 1.83113 1.83504 1.84153 1.84367 1.85715 1.86676 1.87543 1.88492 1.89916 1.90081 1.90540 1.90655 1.92633 1.93652 1.96225 1.97009 1.97525 1.98359 2.00201 2.00911 2.01313 2.01703 2.03087 2.04437 2.05313 2.06322 2.06569 2.07858 2.09367 2.09502 2.10232 2.11348 2.12525 2.14106 2.14414 2.15353 2.16805 2.18116 2.18833 2.19330 2.21677 2.22004 2.23033 2.24527 2.27398 2.28742 2.31125 2.31734 2.32814 2.33404 2.34630 2.36763 2.38103 2.39442 2.41050 2.42981 2.44132 2.45200 2.46754 2.47570 2.48085 2.48406 2.48745 2.49600 2.50873 2.51789 2.52237 2.53236 2.54259 2.54880 2.55090 2.55689 2.56300 2.56672 2.56948 2.58572 2.59938 2.60534 2.61437 2.62109 2.62866 2.63241 2.63677 2.64520 2.65618 2.66212 2.66380 2.66939 2.68395 2.69019 2.70202 2.71987 2.72420 2.72931 2.73720 2.74070 2.75775 2.77345 2.77811 2.78264 2.79622 2.82013 2.83522 2.84059 2.84969 2.85650 2.86564 2.87393 2.88262 2.88663 2.88848 2.89268 2.90769 2.91573 2.92085 2.93392 2.94799 2.96078 2.97234 2.98523 2.99595 3.00893 3.01448 3.02915 3.04994 3.05507 3.07745 3.08787 3.09834 3.10803 3.11115 3.12638 3.14485 3.16209 3.17824 3.19041 3.21132 3.22423 3.23197 3.25174 3.26431 3.28134 3.30960 3.32556 3.34837 3.36208 3.36934 3.38010 3.45854 3.49619 3.52004 3.54550 3.58287 3.61809 3.65426 3.66646 3.68567 3.70220 3.75882 3.76728 3.79999 3.81010 3.81868 3.82891 3.83400 3.83987 3.84379 3.85201 3.85509 3.86178 3.89036 3.92667 4.04684 4.09295 4.14786 4.15198 4.17004 4.22540 4.26839 4.28002 4.31083 4.40251 4.41004 4.53043 4.57286 4.59625 5.07031 5.10145 5.13626 5.21294 5.30017 5.38963 5.66142 5.73311 5.90636 23.55152 23.64823 23.69835 23.80822 23.82937 23.85744 23.88499 23.88860 23.90475 23.94031 23.95035 23.97378 23.99110 23.99614 23.99657 24.02526 24.20529 24.24693 25.12725 49.92713 50.01929 50.02688 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 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 0.146201 -0.313383 -0.420111 0.327266 0.637184 0.031810 -0.581037 -0.582253 -0.288786 -0.600928 0.197633 -0.467385 -0.639128 -0.789956 -0.634115 0.547431 0.679792 0.044325 -0.699589 -0.391150 0.732588 -1.158417 0.163972 0.182007 0.156110 0.159149 0.159021 0.159847 0.161392 0.149322 0.130879 0.232107 0.229439 0.221379 0.156502 0.148492 0.158480 0.161052 0.163248 0.151988 0.194061 0.178054 0.202835 0.199208 0.204562 0.198903 -0.00000 -6.0082 2.1245 -0.3606 6.3829 -157.1278 -127.3299 -134.9045 11.5387 12.9068 -2.3249 -17.3404 12.4575 4.8829 11.5387 12.9068 -2.3249 -252.6750 -10.7683 -6.9052 -31.2403 83.8440 70.7040 7.6255 10.6721 11.7853 -16.1238 -12123.4145 -2442.1312 -875.7919 339.9127 442.7480 -45.6796 -9.2140 49.6200 22.4826 -2262.3970 -1874.2368 -546.8205 -24.9248 63.6993 73.6434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RR CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.392211 RMSD=3.148e-09 Dipole=-2.3787389,0.7785456,-0.2043491 Quadrupole=-13.5545151,9.5287564,4.0257587,8.406109,9.0973992,-1.5681822 PG=C01 [X(C19H24O3)] 0 0.3897237173 -0.976268357 -0.2021736884 0 -0.6582970728 -0.4822690624 1.7428584865 0 4.9037188679 -1.4993170736 -1.0809726403 0 -3.1525700589 -1.694091169 0.2173562858 0 -3.2208848666 -0.1874292802 0.209103658 0 -1.9334454154 -0.8886667475 -0.2555099394 0 -3.1195300072 -2.3987310863 1.5598884148 0 -3.8656113364 -2.4956154848 -0.8563633935 0 -4.0105750055 0.5944034831 -0.7669895868 0 -0.7129919007 -0.7555656912 0.5587105443 0 -4.660604834 1.747195425 -0.5384609903 0 1.7009759212 -0.8636975417 0.4143502355 0 -5.427260569 2.4315985296 -1.6419920303 0 -4.7061447259 2.4680389347 0.7834514839 0 2.6565888848 -1.8807060523 -0.2069668291 0 2.3093011521 0.4928591173 0.116973975 0 3.5277959174 0.3679287257 -0.4474208181 0 3.8528504326 -1.0532977427 -0.6409500073 0 1.5907079986 1.740720327 0.4828931443 0 4.4870402967 1.4647340554 -0.8380098397 0 5.2345847216 1.990088938 0.3047614545 0 5.8394187057 2.4182088963 1.2533086218 0 -3.116460874 0.2487154777 1.1957095092 0 -1.751378618 -0.9162792184 -1.3226390537 0 -2.5824128131 -3.3503075253 1.4834888316 0 -4.143599649 -2.6177333239 1.8799483265 0 -2.6423987268 -1.7991233878 2.3346123524 0 -4.9208893117 -2.6224052216 -0.5921820826 0 -3.41851664 -3.491350773 -0.9395304992 0 -3.8182136578 -2.025393197 -1.839692877 0 -4.0578897305 0.1834006785 -1.7721732598 0 1.5903212408 -0.9976120708 1.4914478231 0 2.2096898719 -2.3475635238 -1.0885841919 0 2.9620204203 -2.6729189898 0.4785853652 0 -5.0403748998 3.4437733402 -1.8134222579 0 -5.3748465519 1.8809028561 -2.5844043766 0 -6.4836843233 2.5450961984 -1.3689927313 0 -4.3138789484 3.4862801189 0.6730609603 0 -5.7439333718 2.5711757094 1.1230688137 0 -4.1416599997 1.9741015997 1.5746024801 0 0.5981946368 1.7587849656 0.0202990073 0 2.1352313779 2.6363456766 0.1828500373 0 1.4314531082 1.7726327982 1.5664019449 0 5.1926162921 1.0693979682 -1.5753985891 0 3.9447292448 2.2839203186 -1.3206442399 0 6.3781484535 2.7964306256 2.0919795252 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3897,-.9763,-.2022;-.6583,-.4823,1.7429;4.9037,-1.4993,-1.081;-3.1526,-1.6941,.2174;-3.2209,-.1874,.2091;-1.9334,-.8887,-.2555;-3.1195,-2.3987,1.5599;-3.8656,-2.4956,-.8564;-4.0106,.5944,-.767;-.713,-.7556,.5587;-4.6606,1.7472,-.5385;1.701,-.8637,.4143;-5.4273,2.4316,-1.642;-4.7061,2.468,.7835;2.6566,-1.8807,-.207;2.3093,.4929,.117;3.5278,.3679,-.4474;3.8529,-1.0533,-.641;1.5907,1.7407,.4829;4.487,1.4647,-.838;5.2346,1.9901,.3048;5.8394,2.4182,1.2533;-3.1165,.2487,1.1957;-1.7514,-.9163,-1.3226;-2.5824,-3.3503,1.4835;-4.1436,-2.6177,1.8799;-2.6424,-1.7991,2.3346;-4.9209,-2.6224,-.5922;-3.4185,-3.4914,-.9395;-3.8182,-2.0254,-1.8397;-4.0579,.1834,-1.7722;1.5903,-.9976,1.4914;2.2097,-2.3476,-1.0886;2.962,-2.6729,.4786;-5.0404,3.4438,-1.8134;-5.3748,1.8809,-2.5844;-6.4837,2.5451,-1.369;-4.3139,3.4863,.6731;-5.7439,2.5712,1.1231;-4.1417,1.9741,1.5746;.5982,1.7588,.0203;2.1352,2.6363,.1829;1.4315,1.7726,1.5664;5.1926,1.0694,-1.5754;3.9447,2.2839,-1.3206;6.3781,2.7964,2.092; 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 Prallethrin_RR CONF3 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1728.9529260009 46 46 46 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 -0.0452485983 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263964 0.000000 4.628393 6.320161 0.000000 3.638560 3.164975 8.162560 0.000000 3.718590 3.001032 8.330338 1.508232 0.000000 2.325432 2.405128 6.913834 1.535766 1.537888 0.000000 4.176497 3.124736 8.494446 1.516576 2.593212 2.642492 0.000000 4.565551 4.593080 8.828602 1.517809 2.622712 2.583907 2.530671 0.000000 4.706236 4.323925 9.162253 2.634828 1.479064 2.602994 3.894506 3.094708 0.000000 1.357806 1.216507 5.898234 2.636076 2.595098 1.473152 3.081197 3.869007 3.801835 0.000000 5.747709 5.117949 10.114863 3.832477 2.524761 3.803318 4.895578 4.328339 1.343017 4.801171 0.000000 1.453326 2.734336 3.591318 4.928009 4.972341 3.695721 5.187086 5.938414 6.011941 2.420697 6.942213 0.000000 6.893761 6.533824 11.067790 5.064850 3.892808 5.015300 6.237767 5.228135 2.479499 6.101265 1.507962 8.117837 0.000000 6.229172 5.099985 10.562456 4.478547 3.096350 4.476022 5.177417 5.294653 2.529465 5.136867 1.506367 7.231037 2.530635 0.000000 2.440637 4.092177 2.441093 5.827624 6.130661 4.696266 6.062481 6.583231 7.133784 3.634044 8.173915 1.527592 9.273828 8.608273 0.000000 2.438231 3.521507 3.483510 5.884290 5.572633 4.477528 6.317872 6.928774 6.382205 3.299690 7.112141 1.516159 8.167439 7.318607 2.420611 0.000000 3.422647 4.800368 2.404404 7.022901 6.803245 5.607229 7.474666 7.939118 7.548540 4.500980 8.304250 2.365761 9.267080 8.586227 2.423464 1.348658 0.000000 3.491662 5.134108 1.223470 7.086834 7.177050 5.801456 7.434243 7.855020 8.035189 4.730195 8.962822 2.404199 9.963285 9.364034 1.517889 2.312487 1.470714 0.000000 3.048558 3.404000 4.890763 5.862348 5.190775 4.458539 6.362493 7.036446 5.852403 3.397679 6.334202 2.607652 7.365075 6.345840 3.837543 1.485742 2.549971 3.766543 0.000000 4.811526 6.076693 3.003040 8.334004 7.952245 6.862976 8.862065 9.243998 8.542364 5.824165 9.156906 3.840853 9.993727 9.388845 3.865325 2.568868 1.508540 2.604134 3.195261 0.000000 5.703415 6.550323 3.769043 9.161069 8.731878 7.744791 9.519891 10.211921 9.411141 6.555668 9.934022 4.543402 10.847107 9.963718 4.678780 3.291541 2.471904 3.473581 3.656741 1.463129 0.000000 6.583318 7.132513 4.655256 9.941834 9.485189 8.580756 10.176427 11.080794 10.219112 7.313645 10.672919 5.348034 11.632756 10.556143 5.544680 4.178511 3.527000 4.425610 4.370821 2.666769 1.203683 0.000000 3.968374 2.622266 8.518344 2.175541 1.083752 2.190708 2.672379 3.507646 2.184291 2.681606 2.763543 5.005565 4.261141 2.760878 6.311105 5.537343 6.845454 7.323924 4.989151 7.964166 8.577070 9.215085 0.000000 2.417304 3.283362 6.684958 2.222592 2.244305 1.082901 3.518304 2.679869 2.773964 2.154890 4.021521 3.865055 4.982206 4.961841 4.648120 4.532910 5.503170 5.647199 4.635638 6.694920 7.739450 8.681850 3.092368 0.000000 4.160663 3.463400 8.126795 2.161301 3.469222 3.083010 1.095367 2.802143 4.760782 3.329059 5.864444 5.066923 7.161859 6.233253 5.697763 6.369157 7.408667 7.155565 6.658430 8.862909 9.540162 10.210583 3.649793 3.806503 0.000000 5.251729 4.089784 9.584982 2.144637 3.090227 3.526278 1.095043 2.753106 4.164349 4.120972 5.016832 6.275642 6.288688 5.232957 7.151293 7.377248 8.554597 8.529103 7.336904 9.926821 10.567099 11.198841 3.120853 4.344449 1.769505 0.000000 4.038086 2.453760 8.288546 2.180385 2.729467 2.835539 1.089670 3.487646 4.149797 2.822313 4.990399 4.840179 6.439553 4.987366 5.877546 5.889859 7.106837 7.183209 5.820528 8.458558 8.973589 9.533957 2.390707 3.866370 1.770362 1.769307 0.000000 5.573552 5.310583 9.900665 2.155011 3.075903 3.470449 2.815374 1.095207 3.347699 4.745107 4.377676 6.924974 5.186662 5.277415 7.623430 7.904646 8.963444 8.913079 7.911609 10.260325 11.189873 12.024885 3.833517 3.672905 3.210409 2.591453 3.799400 0.000000 4.622989 4.885550 8.558493 2.153893 3.503472 3.073644 2.744140 1.094669 4.132032 4.129057 5.398704 5.911578 6.293634 6.335691 6.327538 7.056772 7.961625 7.675027 7.381747 9.331180 10.318460 11.200036 4.317243 3.091458 2.567097 3.039476 3.766431 1.769983 0.000000 4.635609 5.020058 8.770662 2.187303 2.816466 2.711851 3.490658 1.091005 2.837434 4.123979 4.078634 6.073854 4.742667 5.278280 6.679057 6.907719 7.850495 7.824780 6.988165 9.064304 10.132914 11.071681 3.857162 2.401934 3.784989 3.780539 4.342645 1.768785 1.766092 0.000000 4.857056 4.935159 9.144382 2.881459 2.182556 2.821854 4.318629 2.837747 1.086994 4.183661 2.081049 6.248346 2.635625 3.488700 7.196849 6.648741 7.702704 8.086340 6.278314 8.690817 9.691639 10.587947 3.114303 2.594488 5.026277 4.603443 4.774904 3.163810 3.821765 2.222785 0.000000 2.076113 2.320575 4.224649 4.960182 5.044651 3.934547 4.914318 6.125637 6.245406 2.496765 7.122400 1.091016 8.415722 7.222014 2.191208 2.151189 3.062307 3.109543 2.918158 4.458756 4.859551 5.457048 4.877970 4.369515 4.790297 5.971061 4.389677 7.026900 6.100561 6.434678 6.629351 0.000000 2.445087 4.440917 2.824424 5.557548 5.986762 4.470790 5.951270 6.081540 6.888417 3.713503 8.016897 2.172432 9.026055 8.632689 1.093126 3.087279 3.085837 2.139036 4.423431 4.447778 5.468695 6.432105 6.350318 4.218225 5.530398 7.017796 5.963374 7.153119 5.745187 6.083057 6.793793 2.977004 0.000000 3.155751 4.416337 2.753136 6.197948 6.669228 5.261942 6.183013 6.959172 7.800253 4.145887 8.869961 2.206273 10.046541 9.237053 1.091271 3.252531 3.228675 2.161044 4.621767 4.602095 5.190222 5.899085 6.782194 5.342876 5.675335 7.242700 5.968071 7.955461 6.587271 7.194809 7.905923 2.390419 1.768581 0.000000 7.184627 6.874849 11.129044 5.838281 4.537267 5.554290 7.014537 6.129631 3.205373 6.479792 2.155952 8.304402 1.097072 2.794194 9.496001 8.151813 9.205451 10.034331 7.221130 9.779553 10.591256 11.350178 4.792151 5.483468 7.941709 7.154513 7.102425 6.189041 7.175657 5.604119 3.405438 8.637951 9.307439 10.329838 0.000000 6.860665 6.823168 10.924061 5.056576 4.089161 4.993747 6.369999 4.941440 2.611382 6.209914 2.171153 8.160430 1.092774 3.483439 9.181823 8.262580 9.279700 9.876079 7.612287 10.023966 10.996328 11.864927 4.696126 4.748242 7.191036 6.456326 6.723510 4.945181 5.949281 4.270463 2.296869 8.568079 8.811504 9.981110 1.774500 0.000000 7.810583 7.265239 12.087729 5.619923 4.539047 5.808205 6.658627 5.703146 3.206849 6.921799 2.156397 9.043719 1.097015 2.792598 10.221674 9.150758 10.286841 10.969158 8.322999 11.036572 11.850203 12.599660 4.815522 5.863274 7.623146 6.533485 6.880727 5.454249 6.783685 5.311842 3.409493 9.269437 9.979554 10.948176 1.757350 1.774232 0.000000 6.542496 5.500648 10.625296 5.328466 3.860833 5.066445 6.070114 6.190570 3.244794 5.565314 2.147654 7.427497 2.776948 1.096756 8.841177 7.289466 8.513017 9.435564 6.160137 9.155663 9.671990 10.225797 3.491246 5.470992 7.098852 6.224512 5.787062 6.267802 7.217303 6.077677 4.117489 7.458862 8.927154 9.534792 2.590792 3.783381 3.124719 0.000000 7.208493 5.964173 11.610306 5.072276 3.848507 5.328303 5.637223 5.754878 3.237975 6.057729 2.147842 8.229660 2.786633 1.096806 9.599845 8.377721 9.658452 10.408978 7.409214 10.475823 11.024298 11.585094 3.507522 5.838178 6.722282 5.482583 5.494258 5.531073 6.812937 5.797827 4.114200 8.164756 9.609658 10.183787 3.143151 3.789203 2.599670 1.756411 0.000000 5.691665 4.265663 10.046671 4.034359 2.717468 4.052279 4.490727 5.095505 2.720993 4.498765 2.187653 6.598158 3.494074 1.090200 8.015592 6.777438 8.092523 8.830969 5.840063 8.974108 9.461856 9.996119 2.042437 4.739383 5.548773 4.601977 4.130693 5.141014 6.059288 5.268585 3.796648 6.457059 8.130744 8.559108 3.800833 4.338983 3.804716 1.768932 1.768519 0.000000 2.751994 3.093268 5.510496 5.101904 4.290544 3.673455 5.785910 6.228485 4.818336 2.886357 5.288414 2.872075 6.286653 5.405688 4.187425 2.130681 3.276554 4.351763 1.095172 3.993279 4.650864 5.424535 4.178584 3.805252 6.193546 6.715417 5.340057 7.073206 6.679758 6.106082 5.232009 3.278158 4.548476 5.043580 6.164024 6.517408 7.259575 5.247743 6.488349 4.992839 0.000000 4.030635 4.468018 5.134732 6.834817 6.054946 5.401111 7.406804 7.964113 6.545430 4.445077 6.891608 3.534469 7.782240 6.869751 4.563719 2.151552 2.735360 4.152389 1.090264 2.818836 3.168359 3.861926 5.857212 5.476621 7.732260 8.361173 6.865072 8.834250 8.345808 7.827260 6.942176 3.900642 5.144068 5.381387 7.491753 8.039258 8.757982 6.523321 7.935332 6.463351 1.777363 0.000000 3.430673 3.079411 5.456270 5.903505 5.227652 4.660946 6.173473 7.221262 6.037268 3.464949 6.445484 2.889655 7.600657 6.226292 4.241778 2.123506 3.228518 4.326829 1.095615 3.900335 4.012834 4.465978 4.810744 5.070229 6.508649 7.103157 5.472098 8.020480 7.583629 7.320211 6.618506 2.775809 4.962925 4.825859 7.490025 7.972868 8.477184 6.061641 7.233283 5.576760 1.756401 1.776378 0.000000 5.397988 6.903020 2.631770 8.971788 8.692012 7.507122 9.536756 9.761036 9.250831 6.539199 9.930791 4.459542 10.707092 10.271604 4.123973 3.392643 2.129793 2.678433 4.202497 1.094473 2.093904 3.199879 8.797348 7.226747 9.452072 10.615992 9.214340 10.811065 9.765059 9.531141 9.294922 5.162810 4.561849 4.816570 10.507541 10.646497 11.770993 10.063317 11.364206 9.892912 4.912252 3.859322 4.950939 0.000000 4.951552 6.182613 3.910242 8.280198 7.732640 6.764078 8.951450 9.168475 8.151556 5.870674 8.657463 4.236996 9.378660 8.904984 4.499299 2.819445 2.146480 3.406971 3.014835 1.094579 2.095712 3.198924 7.767529 6.533523 9.067043 9.984541 8.568687 10.158833 9.365703 8.893980 8.286011 4.921337 4.951248 5.364066 9.073047 9.413501 10.431796 8.580509 9.996221 8.594657 3.643239 2.378861 3.861736 1.759882 0.000000 7.440271 7.770671 5.540308 10.701102 10.226929 9.390061 10.838760 11.900970 10.997645 8.077863 11.396236 6.171460 12.387224 11.166093 6.403965 5.075688 4.524454 5.354105 5.159774 3.732900 2.269818 1.066138 9.871259 9.567290 10.883212 11.834919 10.126611 12.815489 12.029169 11.944615 11.431120 6.138297 7.345251 6.647312 12.085276 12.682257 13.321721 10.807806 12.162828 10.564576 6.227073 4.655400 5.078798 4.223481 4.222582 0.000000 C19H24O3 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4858,-.9991,-.2527;-.5213,-.5448,1.7234;4.9733,-1.5913,-1.2192;-3.0647,-1.6533,.2004;-3.0998,-.146,.2406;-1.8354,-.8597,-.2662;-3.0268,-2.4008,1.5194;-3.8115,-2.4046,-.8866;-3.8868,.6834,-.6977;-.6,-.779,.5322;-4.5076,1.8421,-.4226;1.8085,-.9346,.3462;-5.2757,2.5776,-1.4917;-4.5171,2.5213,.9219;2.7318,-1.9517,-.322;2.442,.4173,.082;3.6487,.2841,-.5054;3.9393,-1.1369,-.7487;1.7568,1.6681,.4984;4.6259,1.3718,-.8765;5.4022,1.8443,.2702;6.0307,2.2288,1.2221;-2.9708,.2562,1.2387;-1.6702,-.8573,-1.3365;-2.512,-3.3609,1.4045;-4.0504,-2.6077,1.8486;-2.5248,-1.8366,2.3049;-4.8652,-2.517,-.6097;-3.3878,-3.4067,-1.0081;-3.7687,-1.9045,-1.8552;-3.9585,.3057,-1.7144;1.7113,-1.1003,1.4201;2.2614,-2.3805,-1.2106;3.0301,-2.7717,.3333;-4.8692,3.5862,-1.6374;-5.2498,2.0562,-2.4517;-6.3251,2.7052,-1.1985;-4.1042,3.5338,.8374;-5.5471,2.636,1.281;-3.9517,1.9904,1.688;.758,1.7223,.0525;2.3164,2.5609,.2181;1.6148,1.669,1.5848;5.3113,.985,-1.6371;4.0946,2.2175,-1.3244;6.5904,2.5684,2.0635; 0.4722867 0.1197261 0.1057263 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= 628 RedAO= T EigKep= 1.69D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.56D-07 NBFU= 627 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= 643 643 643 643 643 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.392211023763 -964.392211024 1 9.601047896857e+02 -5.702268975860e+03 2.048861459307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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 4.0210 308.34 0.0012 0.000 76 82 -0.10081 80 82 0.66134 81 82 0.17789 -964.244441854 2 Singlet-A 4.0675 304.81 0.0203 0.000 80 82 -0.17335 81 82 0.68345 3 Singlet-A 5.0566 245.19 0.2769 0.000 79 82 -0.16652 81 83 0.67196 4 Singlet-A 5.1193 242.19 0.0487 0.000 75 82 -0.11240 76 82 0.25278 77 82 -0.28589 79 82 0.55078 81 83 0.16624 5 Singlet-A 5.2329 236.93 0.0353 0.000 76 82 0.23819 77 82 0.61635 78 82 -0.10542 79 82 0.19152 6 Singlet-A 5.3580 231.40 0.0033 0.000 75 82 -0.18934 76 82 -0.17434 77 82 0.12979 78 82 0.62650 7 Singlet-A 5.4757 226.43 0.3307 0.000 74 82 -0.15693 76 82 0.55264 78 82 0.16901 79 82 -0.30602 80 82 0.12309 8 Singlet-A 5.5547 223.20 0.0136 0.000 81 84 0.57284 81 85 0.38155 9 Singlet-A 5.6336 220.08 0.0397 0.000 75 82 0.60192 75 83 -0.17738 78 82 0.22034 79 82 0.13251 10 Singlet-A 5.8626 211.48 0.0557 0.000 74 82 0.20103 75 82 0.21244 75 83 0.39971 76 82 0.11096 76 83 0.16936 78 83 -0.27302 79 83 -0.29744 PT17434.200S Fri Sep 6 09:20:26 2024 -19.17582 -19.12080 -19.11897 -10.31196 -10.26742 -10.24552 -10.21214 -10.20307 -10.19946 -10.19384 -10.18809 -10.18526 -10.18287 -10.18009 -10.17688 -10.17184 -10.16620 -10.16219 -10.15842 -10.15707 -10.15670 -10.15543 -1.11398 -1.05102 -1.02990 -0.88566 -0.87592 -0.80785 -0.80540 -0.76440 -0.74757 -0.73609 -0.71477 -0.69243 -0.68773 -0.68552 -0.67599 -0.63227 -0.58023 -0.56903 -0.55598 -0.54320 -0.53615 -0.52387 -0.49993 -0.49276 -0.48131 -0.47757 -0.46951 -0.46715 -0.45697 -0.45264 -0.43990 -0.43054 -0.42811 -0.42411 -0.42035 -0.41876 -0.40594 -0.40384 -0.39810 -0.39617 -0.38879 -0.38166 -0.37977 -0.37704 -0.37525 -0.36826 -0.36392 -0.35950 -0.35234 -0.32819 -0.32109 -0.31552 -0.29547 -0.29025 -0.28299 -0.28205 -0.27100 -0.26431 -0.22785 -0.06341 -0.01675 0.00081 0.00919 0.01527 0.01651 0.01826 0.02079 0.02353 0.02861 0.03110 0.03525 0.03943 0.04237 0.04325 0.04871 0.05008 0.05332 0.05740 0.05924 0.06063 0.06416 0.06628 0.07057 0.07179 0.07655 0.07875 0.08084 0.08445 0.08778 0.09041 0.09445 0.09695 0.10292 0.10465 0.10772 0.10968 0.11426 0.11722 0.11847 0.12357 0.12816 0.13055 0.13322 0.13751 0.14099 0.14190 0.14490 0.14655 0.14907 0.15083 0.15553 0.15669 0.16082 0.16542 0.16887 0.17424 0.17519 0.17905 0.18142 0.18156 0.18475 0.18581 0.19063 0.19406 0.19615 0.19824 0.19975 0.20214 0.20538 0.20741 0.20964 0.21335 0.21506 0.21911 0.22004 0.22205 0.22596 0.22704 0.23042 0.23194 0.23757 0.24037 0.24256 0.24586 0.24806 0.24978 0.25068 0.25363 0.25558 0.25673 0.26386 0.26653 0.26944 0.27052 0.27404 0.27585 0.28047 0.28499 0.28747 0.28824 0.29181 0.29426 0.29497 0.29762 0.30247 0.30774 0.31203 0.31245 0.31558 0.31688 0.32169 0.32499 0.33206 0.33762 0.33782 0.34709 0.35148 0.35638 0.36142 0.36335 0.36996 0.37418 0.37838 0.38702 0.39195 0.39257 0.39909 0.40479 0.40870 0.42206 0.42820 0.43046 0.43693 0.44269 0.44846 0.45154 0.45806 0.46505 0.46632 0.47484 0.47992 0.49010 0.49485 0.50729 0.51418 0.51870 0.52411 0.53081 0.54230 0.54628 0.55593 0.55900 0.56644 0.57019 0.57349 0.57872 0.58512 0.59156 0.59805 0.60037 0.60501 0.61542 0.61831 0.62013 0.62158 0.62628 0.63396 0.63876 0.64003 0.64937 0.65258 0.65756 0.66064 0.66483 0.66857 0.67044 0.67324 0.67599 0.68201 0.68705 0.68999 0.69362 0.69643 0.69919 0.70240 0.70702 0.70937 0.71946 0.72451 0.72519 0.73073 0.73229 0.73717 0.74145 0.74176 0.74555 0.74803 0.74965 0.75803 0.76427 0.76807 0.77534 0.78286 0.78654 0.78834 0.79373 0.79535 0.81311 0.82076 0.83019 0.84124 0.84665 0.84958 0.85380 0.86677 0.88587 0.89848 0.90482 0.91256 0.91843 0.93035 0.93712 0.94809 0.95776 0.97108 0.98497 0.99301 1.00544 1.01293 1.02458 1.03304 1.04596 1.04865 1.05988 1.07209 1.08497 1.09321 1.09768 1.09963 1.11241 1.12874 1.14473 1.15679 1.15950 1.17665 1.18305 1.19468 1.20565 1.21974 1.22286 1.22727 1.23541 1.24763 1.25795 1.26880 1.27335 1.29144 1.30038 1.31443 1.32430 1.32719 1.34713 1.36169 1.36212 1.37853 1.38032 1.38650 1.40439 1.40820 1.41887 1.42490 1.43450 1.45053 1.45417 1.46319 1.46446 1.47106 1.47461 1.48220 1.49379 1.49878 1.50415 1.51157 1.51688 1.52081 1.53974 1.54593 1.55338 1.55800 1.56120 1.56959 1.58557 1.58894 1.59206 1.59552 1.60310 1.60683 1.60987 1.61395 1.62045 1.62408 1.63363 1.64496 1.65240 1.65517 1.66466 1.66582 1.67035 1.68655 1.69098 1.69269 1.70050 1.70817 1.70882 1.71920 1.72180 1.73130 1.73327 1.74325 1.74629 1.75387 1.76066 1.76305 1.76927 1.78368 1.79013 1.79171 1.80872 1.83113 1.83504 1.84153 1.84367 1.85715 1.86676 1.87543 1.88492 1.89916 1.90081 1.90540 1.90655 1.92633 1.93652 1.96225 1.97009 1.97525 1.98359 2.00201 2.00911 2.01313 2.01703 2.03087 2.04437 2.05313 2.06322 2.06569 2.07858 2.09367 2.09502 2.10232 2.11348 2.12525 2.14106 2.14414 2.15353 2.16805 2.18116 2.18833 2.19330 2.21677 2.22004 2.23033 2.24527 2.27398 2.28742 2.31125 2.31734 2.32814 2.33404 2.34630 2.36763 2.38103 2.39442 2.41050 2.42981 2.44132 2.45200 2.46754 2.47570 2.48085 2.48406 2.48745 2.49600 2.50873 2.51789 2.52237 2.53236 2.54259 2.54880 2.55090 2.55689 2.56300 2.56672 2.56948 2.58572 2.59938 2.60534 2.61437 2.62109 2.62866 2.63241 2.63677 2.64520 2.65618 2.66212 2.66380 2.66939 2.68395 2.69019 2.70202 2.71987 2.72420 2.72931 2.73720 2.74070 2.75775 2.77345 2.77811 2.78264 2.79622 2.82013 2.83522 2.84059 2.84969 2.85650 2.86564 2.87393 2.88262 2.88663 2.88848 2.89268 2.90769 2.91573 2.92085 2.93392 2.94799 2.96078 2.97234 2.98523 2.99595 3.00893 3.01448 3.02915 3.04994 3.05507 3.07745 3.08787 3.09834 3.10803 3.11115 3.12638 3.14485 3.16209 3.17824 3.19041 3.21132 3.22423 3.23197 3.25174 3.26431 3.28134 3.30960 3.32556 3.34837 3.36208 3.36934 3.38010 3.45854 3.49619 3.52004 3.54550 3.58287 3.61809 3.65426 3.66646 3.68567 3.70220 3.75882 3.76728 3.79999 3.81010 3.81868 3.82891 3.83400 3.83987 3.84379 3.85201 3.85509 3.86178 3.89036 3.92667 4.04684 4.09295 4.14786 4.15198 4.17004 4.22540 4.26839 4.28002 4.31083 4.40251 4.41004 4.53043 4.57286 4.59625 5.07031 5.10145 5.13626 5.21294 5.30017 5.38963 5.66142 5.73311 5.90636 23.55152 23.64823 23.69835 23.80822 23.82937 23.85744 23.88499 23.88860 23.90475 23.94031 23.95035 23.97378 23.99110 23.99614 23.99657 24.02526 24.20529 24.24693 25.12725 49.92713 50.01929 50.02688 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 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 0.146201 -0.313383 -0.420111 0.327266 0.637185 0.031810 -0.581037 -0.582253 -0.288786 -0.600928 0.197633 -0.467385 -0.639128 -0.789956 -0.634115 0.547431 0.679792 0.044325 -0.699589 -0.391150 0.732588 -1.158417 0.163972 0.182007 0.156110 0.159149 0.159021 0.159847 0.161392 0.149322 0.130879 0.232107 0.229439 0.221379 0.156502 0.148492 0.158480 0.161052 0.163248 0.151988 0.194061 0.178054 0.202835 0.199208 0.204562 0.198903 -0.00000 -6.0082 2.1245 -0.3606 6.3829 -157.1278 -127.3299 -134.9045 11.5387 12.9068 -2.3249 -17.3404 12.4575 4.8829 11.5387 12.9068 -2.3249 -252.6750 -10.7683 -6.9052 -31.2403 83.8440 70.7040 7.6255 10.6721 11.7853 -16.1238 -12123.4145 -2442.1312 -875.7919 339.9127 442.7480 -45.6796 -9.2140 49.6200 22.4826 -2262.3970 -1874.2368 -546.8205 -24.9248 63.6993 73.6434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-06T00:00:00.000 0 Electronicspectrum Prallethrin_RR CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.392211 RMSD=3.376e-09 PG=C01 [X(C19H24O3)] 0 0.3897237173 -0.976268357 -0.2021736884 0 -0.6582970728 -0.4822690624 1.7428584865 0 4.9037188679 -1.4993170736 -1.0809726403 0 -3.1525700589 -1.694091169 0.2173562858 0 -3.2208848666 -0.1874292802 0.209103658 0 -1.9334454154 -0.8886667475 -0.2555099394 0 -3.1195300072 -2.3987310863 1.5598884148 0 -3.8656113364 -2.4956154848 -0.8563633935 0 -4.0105750055 0.5944034831 -0.7669895868 0 -0.7129919007 -0.7555656912 0.5587105443 0 -4.660604834 1.747195425 -0.5384609903 0 1.7009759212 -0.8636975417 0.4143502355 0 -5.427260569 2.4315985296 -1.6419920303 0 -4.7061447259 2.4680389347 0.7834514839 0 2.6565888848 -1.8807060523 -0.2069668291 0 2.3093011521 0.4928591173 0.116973975 0 3.5277959174 0.3679287257 -0.4474208181 0 3.8528504326 -1.0532977427 -0.6409500073 0 1.5907079986 1.740720327 0.4828931443 0 4.4870402967 1.4647340554 -0.8380098397 0 5.2345847216 1.990088938 0.3047614545 0 5.8394187057 2.4182088963 1.2533086218 0 -3.116460874 0.2487154777 1.1957095092 0 -1.751378618 -0.9162792184 -1.3226390537 0 -2.5824128131 -3.3503075253 1.4834888316 0 -4.143599649 -2.6177333239 1.8799483265 0 -2.6423987268 -1.7991233878 2.3346123524 0 -4.9208893117 -2.6224052216 -0.5921820826 0 -3.41851664 -3.491350773 -0.9395304992 0 -3.8182136578 -2.025393197 -1.839692877 0 -4.0578897305 0.1834006785 -1.7721732598 0 1.5903212408 -0.9976120708 1.4914478231 0 2.2096898719 -2.3475635238 -1.0885841919 0 2.9620204203 -2.6729189898 0.4785853652 0 -5.0403748998 3.4437733402 -1.8134222579 0 -5.3748465519 1.8809028561 -2.5844043766 0 -6.4836843233 2.5450961984 -1.3689927313 0 -4.3138789484 3.4862801189 0.6730609603 0 -5.7439333718 2.5711757094 1.1230688137 0 -4.1416599997 1.9741015997 1.5746024801 0 0.5981946368 1.7587849656 0.0202990073 0 2.1352313779 2.6363456766 0.1828500373 0 1.4314531082 1.7726327982 1.5664019449 0 5.1926162921 1.0693979682 -1.5753985891 0 3.9447292448 2.2839203186 -1.3206442399 0 6.3781484535 2.7964306256 2.0919795252 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3897,-.9763,-.2022;-.6583,-.4823,1.7429;4.9037,-1.4993,-1.081;-3.1526,-1.6941,.2174;-3.2209,-.1874,.2091;-1.9334,-.8887,-.2555;-3.1195,-2.3987,1.5599;-3.8656,-2.4956,-.8564;-4.0106,.5944,-.767;-.713,-.7556,.5587;-4.6606,1.7472,-.5385;1.701,-.8637,.4143;-5.4273,2.4316,-1.642;-4.7061,2.468,.7835;2.6566,-1.8807,-.207;2.3093,.4929,.117;3.5278,.3679,-.4474;3.8529,-1.0533,-.641;1.5907,1.7407,.4829;4.487,1.4647,-.838;5.2346,1.9901,.3048;5.8394,2.4182,1.2533;-3.1165,.2487,1.1957;-1.7514,-.9163,-1.3226;-2.5824,-3.3503,1.4835;-4.1436,-2.6177,1.8799;-2.6424,-1.7991,2.3346;-4.9209,-2.6224,-.5922;-3.4185,-3.4914,-.9395;-3.8182,-2.0254,-1.8397;-4.0579,.1834,-1.7722;1.5903,-.9976,1.4914;2.2097,-2.3476,-1.0886;2.962,-2.6729,.4786;-5.0404,3.4438,-1.8134;-5.3748,1.8809,-2.5844;-6.4837,2.5451,-1.369;-4.3139,3.4863,.6731;-5.7439,2.5712,1.1231;-4.1417,1.9741,1.5746;.5982,1.7588,.0203;2.1352,2.6363,.1829;1.4315,1.7726,1.5664;5.1926,1.0694,-1.5754;3.9447,2.2839,-1.3206;6.3781,2.7964,2.092; 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 Prallethrin_RR CONF3 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1074 A 1074 1540 1206 81 81 1728.9529260009 46 46 46 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 -0.0452485983 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263964 0.000000 4.628393 6.320161 0.000000 3.638560 3.164975 8.162560 0.000000 3.718590 3.001032 8.330338 1.508232 0.000000 2.325432 2.405128 6.913834 1.535766 1.537888 0.000000 4.176497 3.124736 8.494446 1.516576 2.593212 2.642492 0.000000 4.565551 4.593080 8.828602 1.517809 2.622712 2.583907 2.530671 0.000000 4.706236 4.323925 9.162253 2.634828 1.479064 2.602994 3.894506 3.094708 0.000000 1.357806 1.216507 5.898234 2.636076 2.595098 1.473152 3.081197 3.869007 3.801835 0.000000 5.747709 5.117949 10.114863 3.832477 2.524761 3.803318 4.895578 4.328339 1.343017 4.801171 0.000000 1.453326 2.734336 3.591318 4.928009 4.972341 3.695721 5.187086 5.938414 6.011941 2.420697 6.942213 0.000000 6.893761 6.533824 11.067790 5.064850 3.892808 5.015300 6.237767 5.228135 2.479499 6.101265 1.507962 8.117837 0.000000 6.229172 5.099985 10.562456 4.478547 3.096350 4.476022 5.177417 5.294653 2.529465 5.136867 1.506367 7.231037 2.530635 0.000000 2.440637 4.092177 2.441093 5.827624 6.130661 4.696266 6.062481 6.583231 7.133784 3.634044 8.173915 1.527592 9.273828 8.608273 0.000000 2.438231 3.521507 3.483510 5.884290 5.572633 4.477528 6.317872 6.928774 6.382205 3.299690 7.112141 1.516159 8.167439 7.318607 2.420611 0.000000 3.422647 4.800368 2.404404 7.022901 6.803245 5.607229 7.474666 7.939118 7.548540 4.500980 8.304250 2.365761 9.267080 8.586227 2.423464 1.348658 0.000000 3.491662 5.134108 1.223470 7.086834 7.177050 5.801456 7.434243 7.855020 8.035189 4.730195 8.962822 2.404199 9.963285 9.364034 1.517889 2.312487 1.470714 0.000000 3.048558 3.404000 4.890763 5.862348 5.190775 4.458539 6.362493 7.036446 5.852403 3.397679 6.334202 2.607652 7.365075 6.345840 3.837543 1.485742 2.549971 3.766543 0.000000 4.811526 6.076693 3.003040 8.334004 7.952245 6.862976 8.862065 9.243998 8.542364 5.824165 9.156906 3.840853 9.993727 9.388845 3.865325 2.568868 1.508540 2.604134 3.195261 0.000000 5.703415 6.550323 3.769043 9.161069 8.731878 7.744791 9.519891 10.211921 9.411141 6.555668 9.934022 4.543402 10.847107 9.963718 4.678780 3.291541 2.471904 3.473581 3.656741 1.463129 0.000000 6.583318 7.132513 4.655256 9.941834 9.485189 8.580756 10.176427 11.080794 10.219112 7.313645 10.672919 5.348034 11.632756 10.556143 5.544680 4.178511 3.527000 4.425610 4.370821 2.666769 1.203683 0.000000 3.968374 2.622266 8.518344 2.175541 1.083752 2.190708 2.672379 3.507646 2.184291 2.681606 2.763543 5.005565 4.261141 2.760878 6.311105 5.537343 6.845454 7.323924 4.989151 7.964166 8.577070 9.215085 0.000000 2.417304 3.283362 6.684958 2.222592 2.244305 1.082901 3.518304 2.679869 2.773964 2.154890 4.021521 3.865055 4.982206 4.961841 4.648120 4.532910 5.503170 5.647199 4.635638 6.694920 7.739450 8.681850 3.092368 0.000000 4.160663 3.463400 8.126795 2.161301 3.469222 3.083010 1.095367 2.802143 4.760782 3.329059 5.864444 5.066923 7.161859 6.233253 5.697763 6.369157 7.408667 7.155565 6.658430 8.862909 9.540162 10.210583 3.649793 3.806503 0.000000 5.251729 4.089784 9.584982 2.144637 3.090227 3.526278 1.095043 2.753106 4.164349 4.120972 5.016832 6.275642 6.288688 5.232957 7.151293 7.377248 8.554597 8.529103 7.336904 9.926821 10.567099 11.198841 3.120853 4.344449 1.769505 0.000000 4.038086 2.453760 8.288546 2.180385 2.729467 2.835539 1.089670 3.487646 4.149797 2.822313 4.990399 4.840179 6.439553 4.987366 5.877546 5.889859 7.106837 7.183209 5.820528 8.458558 8.973589 9.533957 2.390707 3.866370 1.770362 1.769307 0.000000 5.573552 5.310583 9.900665 2.155011 3.075903 3.470449 2.815374 1.095207 3.347699 4.745107 4.377676 6.924974 5.186662 5.277415 7.623430 7.904646 8.963444 8.913079 7.911609 10.260325 11.189873 12.024885 3.833517 3.672905 3.210409 2.591453 3.799400 0.000000 4.622989 4.885550 8.558493 2.153893 3.503472 3.073644 2.744140 1.094669 4.132032 4.129057 5.398704 5.911578 6.293634 6.335691 6.327538 7.056772 7.961625 7.675027 7.381747 9.331180 10.318460 11.200036 4.317243 3.091458 2.567097 3.039476 3.766431 1.769983 0.000000 4.635609 5.020058 8.770662 2.187303 2.816466 2.711851 3.490658 1.091005 2.837434 4.123979 4.078634 6.073854 4.742667 5.278280 6.679057 6.907719 7.850495 7.824780 6.988165 9.064304 10.132914 11.071681 3.857162 2.401934 3.784989 3.780539 4.342645 1.768785 1.766092 0.000000 4.857056 4.935159 9.144382 2.881459 2.182556 2.821854 4.318629 2.837747 1.086994 4.183661 2.081049 6.248346 2.635625 3.488700 7.196849 6.648741 7.702704 8.086340 6.278314 8.690817 9.691639 10.587947 3.114303 2.594488 5.026277 4.603443 4.774904 3.163810 3.821765 2.222785 0.000000 2.076113 2.320575 4.224649 4.960182 5.044651 3.934547 4.914318 6.125637 6.245406 2.496765 7.122400 1.091016 8.415722 7.222014 2.191208 2.151189 3.062307 3.109543 2.918158 4.458756 4.859551 5.457048 4.877970 4.369515 4.790297 5.971061 4.389677 7.026900 6.100561 6.434678 6.629351 0.000000 2.445087 4.440917 2.824424 5.557548 5.986762 4.470790 5.951270 6.081540 6.888417 3.713503 8.016897 2.172432 9.026055 8.632689 1.093126 3.087279 3.085837 2.139036 4.423431 4.447778 5.468695 6.432105 6.350318 4.218225 5.530398 7.017796 5.963374 7.153119 5.745187 6.083057 6.793793 2.977004 0.000000 3.155751 4.416337 2.753136 6.197948 6.669228 5.261942 6.183013 6.959172 7.800253 4.145887 8.869961 2.206273 10.046541 9.237053 1.091271 3.252531 3.228675 2.161044 4.621767 4.602095 5.190222 5.899085 6.782194 5.342876 5.675335 7.242700 5.968071 7.955461 6.587271 7.194809 7.905923 2.390419 1.768581 0.000000 7.184627 6.874849 11.129044 5.838281 4.537267 5.554290 7.014537 6.129631 3.205373 6.479792 2.155952 8.304402 1.097072 2.794194 9.496001 8.151813 9.205451 10.034331 7.221130 9.779553 10.591256 11.350178 4.792151 5.483468 7.941709 7.154513 7.102425 6.189041 7.175657 5.604119 3.405438 8.637951 9.307439 10.329838 0.000000 6.860665 6.823168 10.924061 5.056576 4.089161 4.993747 6.369999 4.941440 2.611382 6.209914 2.171153 8.160430 1.092774 3.483439 9.181823 8.262580 9.279700 9.876079 7.612287 10.023966 10.996328 11.864927 4.696126 4.748242 7.191036 6.456326 6.723510 4.945181 5.949281 4.270463 2.296869 8.568079 8.811504 9.981110 1.774500 0.000000 7.810583 7.265239 12.087729 5.619923 4.539047 5.808205 6.658627 5.703146 3.206849 6.921799 2.156397 9.043719 1.097015 2.792598 10.221674 9.150758 10.286841 10.969158 8.322999 11.036572 11.850203 12.599660 4.815522 5.863274 7.623146 6.533485 6.880727 5.454249 6.783685 5.311842 3.409493 9.269437 9.979554 10.948176 1.757350 1.774232 0.000000 6.542496 5.500648 10.625296 5.328466 3.860833 5.066445 6.070114 6.190570 3.244794 5.565314 2.147654 7.427497 2.776948 1.096756 8.841177 7.289466 8.513017 9.435564 6.160137 9.155663 9.671990 10.225797 3.491246 5.470992 7.098852 6.224512 5.787062 6.267802 7.217303 6.077677 4.117489 7.458862 8.927154 9.534792 2.590792 3.783381 3.124719 0.000000 7.208493 5.964173 11.610306 5.072276 3.848507 5.328303 5.637223 5.754878 3.237975 6.057729 2.147842 8.229660 2.786633 1.096806 9.599845 8.377721 9.658452 10.408978 7.409214 10.475823 11.024298 11.585094 3.507522 5.838178 6.722282 5.482583 5.494258 5.531073 6.812937 5.797827 4.114200 8.164756 9.609658 10.183787 3.143151 3.789203 2.599670 1.756411 0.000000 5.691665 4.265663 10.046671 4.034359 2.717468 4.052279 4.490727 5.095505 2.720993 4.498765 2.187653 6.598158 3.494074 1.090200 8.015592 6.777438 8.092523 8.830969 5.840063 8.974108 9.461856 9.996119 2.042437 4.739383 5.548773 4.601977 4.130693 5.141014 6.059288 5.268585 3.796648 6.457059 8.130744 8.559108 3.800833 4.338983 3.804716 1.768932 1.768519 0.000000 2.751994 3.093268 5.510496 5.101904 4.290544 3.673455 5.785910 6.228485 4.818336 2.886357 5.288414 2.872075 6.286653 5.405688 4.187425 2.130681 3.276554 4.351763 1.095172 3.993279 4.650864 5.424535 4.178584 3.805252 6.193546 6.715417 5.340057 7.073206 6.679758 6.106082 5.232009 3.278158 4.548476 5.043580 6.164024 6.517408 7.259575 5.247743 6.488349 4.992839 0.000000 4.030635 4.468018 5.134732 6.834817 6.054946 5.401111 7.406804 7.964113 6.545430 4.445077 6.891608 3.534469 7.782240 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11.364206 9.892912 4.912252 3.859322 4.950939 0.000000 4.951552 6.182613 3.910242 8.280198 7.732640 6.764078 8.951450 9.168475 8.151556 5.870674 8.657463 4.236996 9.378660 8.904984 4.499299 2.819445 2.146480 3.406971 3.014835 1.094579 2.095712 3.198924 7.767529 6.533523 9.067043 9.984541 8.568687 10.158833 9.365703 8.893980 8.286011 4.921337 4.951248 5.364066 9.073047 9.413501 10.431796 8.580509 9.996221 8.594657 3.643239 2.378861 3.861736 1.759882 0.000000 7.440271 7.770671 5.540308 10.701102 10.226929 9.390061 10.838760 11.900970 10.997645 8.077863 11.396236 6.171460 12.387224 11.166093 6.403965 5.075688 4.524454 5.354105 5.159774 3.732900 2.269818 1.066138 9.871259 9.567290 10.883212 11.834919 10.126611 12.815489 12.029169 11.944615 11.431120 6.138297 7.345251 6.647312 12.085276 12.682257 13.321721 10.807806 12.162828 10.564576 6.227073 4.655400 5.078798 4.223481 4.222582 0.000000 C19H24O3 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 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4858,-.9991,-.2527;-.5213,-.5448,1.7234;4.9733,-1.5913,-1.2192;-3.0647,-1.6533,.2004;-3.0998,-.146,.2406;-1.8354,-.8597,-.2662;-3.0268,-2.4008,1.5194;-3.8115,-2.4046,-.8866;-3.8868,.6834,-.6977;-.6,-.779,.5322;-4.5076,1.8421,-.4226;1.8085,-.9346,.3462;-5.2757,2.5776,-1.4917;-4.5171,2.5213,.9219;2.7318,-1.9517,-.322;2.442,.4173,.082;3.6487,.2841,-.5054;3.9393,-1.1369,-.7487;1.7568,1.6681,.4984;4.6259,1.3718,-.8765;5.4022,1.8443,.2702;6.0307,2.2288,1.2221;-2.9708,.2562,1.2387;-1.6702,-.8573,-1.3365;-2.512,-3.3609,1.4045;-4.0504,-2.6077,1.8486;-2.5248,-1.8366,2.3049;-4.8652,-2.517,-.6097;-3.3878,-3.4067,-1.0081;-3.7687,-1.9045,-1.8552;-3.9585,.3057,-1.7144;1.7113,-1.1003,1.4201;2.2614,-2.3805,-1.2106;3.0301,-2.7717,.3333;-4.8692,3.5862,-1.6374;-5.2498,2.0562,-2.4517;-6.3251,2.7052,-1.1985;-4.1042,3.5338,.8374;-5.5471,2.636,1.281;-3.9517,1.9904,1.688;.758,1.7223,.0525;2.3164,2.5609,.2181;1.6148,1.669,1.5848;5.3113,.985,-1.6371;4.0946,2.2175,-1.3244;6.5904,2.5684,2.0635; 0.4722867 0.1197261 0.1057263 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= 1074 RedAO= T EigKep= 1.00D-06 NBF= 1074 NBsUse= 1073 1.00D-06 EigRej= 4.11D-07 NBFU= 1073 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= 1188 1188 1188 1188 1188 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.398606330698 -964.455023948653 -0.056417617954 -964.455076353842 -0.000052405189 -964.455242900483 -0.000166546641 -964.455267165266 -0.000024264783 -964.455271111905 -0.000003946640 -964.455271252601 -0.000000140696 -964.455271282446 -0.000000029845 -964.455271283239 -0.000000000793 -964.455271283182 0.000000000056 -964.455271283289 -0.000000000107 -964.455271283 11 9.598295675488e+02 -5.702298261954e+03 2.049102907278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691002 LenY= 11320235360 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. PT14344.200S Fri Sep 6 09:50:29 2024 -19.17492 -19.11957 -19.11707 -10.30850 -10.26488 -10.24336 -10.21088 -10.20191 -10.19845 -10.19241 -10.18654 -10.18401 -10.18301 -10.17836 -10.17628 -10.17045 -10.16621 -10.16131 -10.15725 -10.15593 -10.15557 -10.15421 -1.10990 -1.04731 -1.02602 -0.88394 -0.87377 -0.80670 -0.80399 -0.76299 -0.74593 -0.73490 -0.71319 -0.69147 -0.68704 -0.68436 -0.67455 -0.63086 -0.57856 -0.56755 -0.55474 -0.54216 -0.53523 -0.52278 -0.49881 -0.49135 -0.48012 -0.47633 -0.46860 -0.46623 -0.45596 -0.45180 -0.43897 -0.43011 -0.42756 -0.42326 -0.41962 -0.41801 -0.40507 -0.40280 -0.39749 -0.39502 -0.38804 -0.38114 -0.37956 -0.37626 -0.37436 -0.36767 -0.36329 -0.35856 -0.35179 -0.32761 -0.32082 -0.31463 -0.29457 -0.28981 -0.28275 -0.28167 -0.27051 -0.26354 -0.22785 -0.06265 -0.01585 -0.00025 0.00806 0.01485 0.01546 0.01785 0.01970 0.02247 0.02759 0.02977 0.03424 0.03836 0.04140 0.04211 0.04778 0.04866 0.05205 0.05628 0.05828 0.05927 0.06270 0.06466 0.06899 0.07047 0.07502 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2.65244 2.65746 2.68482 2.69187 2.69937 2.70686 2.72182 2.73761 2.77208 2.77457 2.78646 2.78791 2.79223 2.79956 2.81347 2.81647 2.82330 2.83012 2.83647 2.83919 2.84146 2.84643 2.85026 2.87331 2.88486 2.89281 2.89808 2.90565 2.91552 2.91650 2.92359 2.92850 2.93860 2.94350 2.94655 2.96241 2.96445 2.96940 2.97149 2.98083 2.98584 2.99045 2.99887 3.00315 3.01219 3.01421 3.01936 3.02271 3.02859 3.03321 3.04596 3.05146 3.05275 3.06079 3.06381 3.07441 3.07943 3.08176 3.08775 3.09708 3.10130 3.11211 3.11421 3.12043 3.13170 3.13577 3.13967 3.15583 3.16634 3.16913 3.17485 3.18702 3.18891 3.19449 3.20089 3.20682 3.20771 3.22203 3.22994 3.23467 3.24174 3.24397 3.25169 3.25507 3.26022 3.26518 3.27023 3.27264 3.27948 3.28883 3.29466 3.30181 3.30371 3.31141 3.31555 3.32386 3.33494 3.33857 3.34660 3.35192 3.35458 3.36390 3.36938 3.37307 3.37742 3.39268 3.39516 3.40227 3.40877 3.42066 3.43326 3.44204 3.44678 3.45585 3.46719 3.47599 3.50073 3.50829 3.51638 3.53271 3.54479 3.55166 3.55903 3.57359 3.57891 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4.75473 4.76727 4.77265 4.77980 4.78824 4.79879 4.80807 4.81167 4.84744 4.87197 4.88523 4.89460 4.90086 4.91931 4.95232 4.97951 4.99417 5.01730 5.07471 5.09100 5.10644 5.11504 5.12021 5.12219 5.17713 5.22446 5.30081 5.31104 5.34354 5.35654 5.38319 5.41162 5.42576 5.44026 5.46813 5.49612 5.52282 5.53791 5.55239 5.55454 5.55990 5.60179 5.61040 5.62376 5.64207 5.65704 5.68739 5.69894 5.73068 5.73760 5.74042 5.75502 5.76327 5.76485 5.77771 5.78124 5.79686 5.79919 5.81059 5.81797 5.82270 5.82812 5.84699 5.86246 5.86752 5.88416 5.91414 5.93635 5.93988 6.01342 6.02404 6.03071 6.12840 6.13386 6.18646 6.30595 6.35290 6.38915 6.44860 6.61241 6.63500 6.69154 6.95872 7.01262 7.02014 7.07548 7.10170 7.13200 7.14018 7.14082 7.16277 7.19329 7.21619 7.22881 7.23564 7.26205 7.27501 7.29070 7.30150 7.30651 7.30969 7.33649 7.36031 7.36391 7.36923 7.37880 7.39147 7.39504 7.40152 7.40689 7.43314 7.43985 7.44483 7.45621 7.46223 7.46761 7.49751 7.50282 7.54608 7.56524 7.57277 7.59015 7.61153 7.63492 7.64627 7.65856 7.67937 7.69003 7.70663 7.71416 7.72137 7.74629 7.75734 7.78516 7.79385 7.79470 7.82749 7.84321 7.85203 7.87762 7.92536 7.94497 7.96796 7.99580 8.02306 8.02536 8.04908 8.05376 8.06341 8.06657 8.09261 8.10180 8.10890 8.11361 8.11807 8.13373 8.15070 8.16434 8.18121 8.23410 8.27218 8.28168 8.31968 8.39999 8.41328 8.42191 8.46039 8.48537 8.52087 8.60716 8.61016 8.62632 8.64653 8.70207 8.74601 8.76153 8.90688 9.03488 9.30429 14.40337 14.43910 14.44638 14.46007 14.47137 14.49045 14.61855 14.66966 14.69788 14.80342 14.81298 14.97854 15.03923 15.10068 15.21683 23.99430 24.22617 24.26033 24.33769 24.44695 24.45106 24.45869 24.52263 24.53195 24.59677 24.64241 24.66618 24.71962 24.76632 25.11284 25.15918 25.67285 25.72505 27.02599 50.25168 50.41992 50.50686 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 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 -0.512553 -0.764503 -0.876987 0.253018 0.488910 0.040612 -0.555899 -0.501844 -0.760063 0.159853 0.479831 0.550052 -0.583059 -0.564785 -0.217943 0.251886 0.255430 -0.005514 -0.561048 -0.546100 0.125578 -0.191365 0.142041 0.129362 0.152462 0.148236 0.167129 0.153832 0.150603 0.159969 0.147137 0.167817 0.196395 0.174879 0.165840 0.139466 0.167045 0.165876 0.164556 0.164322 0.215050 0.158884 0.181709 0.184482 0.189482 0.249916 -0.00000 -5.9518 2.1072 -0.4118 6.3272 -156.8122 -127.3108 -134.7136 11.5365 12.6640 -2.2506 -17.2000 12.3014 4.8986 11.5365 12.6640 -2.2506 -249.5289 -11.0136 -6.7713 -30.6695 82.7137 70.5436 8.4227 10.5507 11.4894 -16.1259 -12096.5423 -2442.0327 -875.1872 337.3433 434.4868 -46.1956 -9.0646 47.8364 22.7051 -2263.0009 -1874.2979 -547.0738 -24.0619 62.5458 73.0586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RR CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4552713 RMSD=5.465e-09 Dipole=-2.3561046,0.7715935,-0.2239139 Quadrupole=-13.4444071,9.4161131,4.028294,8.4027482,8.9173144,-1.5130646 PG=C01 [X(C19H24O3)] 0 0.3897237173 -0.976268357 -0.2021736884 0 -0.6582970728 -0.4822690624 1.7428584865 0 4.9037188679 -1.4993170736 -1.0809726403 0 -3.1525700589 -1.694091169 0.2173562858 0 -3.2208848666 -0.1874292802 0.209103658 0 -1.9334454154 -0.8886667475 -0.2555099394 0 -3.1195300072 -2.3987310863 1.5598884148 0 -3.8656113364 -2.4956154848 -0.8563633935 0 -4.0105750055 0.5944034831 -0.7669895868 0 -0.7129919007 -0.7555656912 0.5587105443 0 -4.660604834 1.747195425 -0.5384609903 0 1.7009759212 -0.8636975417 0.4143502355 0 -5.427260569 2.4315985296 -1.6419920303 0 -4.7061447259 2.4680389347 0.7834514839 0 2.6565888848 -1.8807060523 -0.2069668291 0 2.3093011521 0.4928591173 0.116973975 0 3.5277959174 0.3679287257 -0.4474208181 0 3.8528504326 -1.0532977427 -0.6409500073 0 1.5907079986 1.740720327 0.4828931443 0 4.4870402967 1.4647340554 -0.8380098397 0 5.2345847216 1.990088938 0.3047614545 0 5.8394187057 2.4182088963 1.2533086218 0 -3.116460874 0.2487154777 1.1957095092 0 -1.751378618 -0.9162792184 -1.3226390537 0 -2.5824128131 -3.3503075253 1.4834888316 0 -4.143599649 -2.6177333239 1.8799483265 0 -2.6423987268 -1.7991233878 2.3346123524 0 -4.9208893117 -2.6224052216 -0.5921820826 0 -3.41851664 -3.491350773 -0.9395304992 0 -3.8182136578 -2.025393197 -1.839692877 0 -4.0578897305 0.1834006785 -1.7721732598 0 1.5903212408 -0.9976120708 1.4914478231 0 2.2096898719 -2.3475635238 -1.0885841919 0 2.9620204203 -2.6729189898 0.4785853652 0 -5.0403748998 3.4437733402 -1.8134222579 0 -5.3748465519 1.8809028561 -2.5844043766 0 -6.4836843233 2.5450961984 -1.3689927313 0 -4.3138789484 3.4862801189 0.6730609603 0 -5.7439333718 2.5711757094 1.1230688137 0 -4.1416599997 1.9741015997 1.5746024801 0 0.5981946368 1.7587849656 0.0202990073 0 2.1352313779 2.6363456766 0.1828500373 0 1.4314531082 1.7726327982 1.5664019449 0 5.1926162921 1.0693979682 -1.5753985891 0 3.9447292448 2.2839203186 -1.3206442399 0 6.3781484535 2.7964306256 2.0919795252