Gaussian 16 GINC-HAMILTON24 APULGAR Optimization Bioallethrin_S CONF234 octanol EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5258,-.0639,-.3376;.6393,-1.9594,-.5309;-4.6758,-1.5746,1.0497;2.64,-.3406,1.3075;3.1505,-.3611,-.1014;1.7249,.0635,.1614;2.4489,-1.6538,2.0243;3.0668,.7794,2.2241;4.1162,.6443,-.607;.5971,-.7806,-.2694;5.4089,.4186,-.8597;-1.7196,-.7198,-.7678;6.2986,1.5074,-1.3788;6.0858,-.9005,-.6464;-2.3686,-1.5975,.2959;-2.7328,.3549,-1.0607;-3.9012,.123,-.4434;-3.7849,-1.0772,.3943;-2.3878,1.4859,-1.9549;-5.1536,.927,-.5181;-5.2039,2.0987,.4204;-4.233,2.5149,1.2243;3.2486,-1.3591,-.5187;1.5288,1.129,.1006;3.3553,-1.8958,2.5835;1.6282,-1.5989,2.7429;2.2536,-2.4872,1.3529;4.0499,.5718,2.6513;3.1249,1.7416,1.7158;2.3631,.8858,3.0521;3.7293,1.6452,-.7783;-1.5121,-1.2842,-1.6824;7.1302,1.6944,-.6938;6.7459,1.2278,-2.3366;5.7626,2.4461,-1.5207;5.4251,-1.6712,-.2529;6.5187,-1.2727,-1.5788;6.9177,-.7922,.0549;-1.8774,-1.4878,1.2659;-2.3601,-2.6585,.0458;-1.71,2.1802,-1.4509;-3.2671,2.0497,-2.2634;-1.8685,1.134,-2.8496;-5.3077,1.2944,-1.5379;-6.014,.2823,-.3145;-6.1427,2.6449,.4066;-4.3725,3.3826,1.8571;-3.272,2.0182,1.2893; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500996/Gau-1226436.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500996/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Bioallethrin_S CONF234 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3339 1.4285 1.2082 1.2126 1.4988 1.5213 1.5083 1.5088 1.5105 1.4829 1.0861 1.4732 1.085 1.0921 1.0922 1.0879 1.0919 1.0898 1.0919 1.3363 1.0866 1.4989 1.4979 1.5241 1.5058 1.0946 1.0935 1.0935 1.0902 1.0887 1.0933 1.0934 1.512 1.0929 1.0901 1.3416 1.4825 1.4683 1.4901 1.0934 1.0891 1.0926 1.502 1.0948 1.0942 1.3275 1.0862 1.083 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 118.1795 118.5564 119.0032 120.8724 115.5064 113.1699 122.2117 113.8581 118.9052 114.2283 115.6695 121.9125 114.3185 120.7029 115.903 114.0717 109.3347 111.3522 113.3577 107.3324 107.1719 108.037 110.5622 112.7792 110.5279 107.6048 107.5822 107.5801 125.4405 116.5056 118.0534 122.8614 110.5844 126.554 121.1255 123.9872 114.8854 114.2155 107.0462 109.2632 105.086 111.5302 109.4525 111.0215 111.1242 112.2554 106.337 107.9518 107.8961 113.6178 110.9354 110.3615 107.9099 107.4614 106.2199 104.251 111.7323 113.3908 109.1898 110.9249 107.329 111.9074 120.3503 127.7368 109.561 127.9983 122.4255 125.6027 125.8363 108.5596 110.5224 112.2029 111.0241 107.599 106.7018 108.5731 114.6913 110.248 109.4904 108.3893 108.4785 105.09 126.7592 114.4134 118.8242 120.7219 122.7651 116.5129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -1.4129 178.733 77.0378 -167.0885 -48.6549 -141.3058 5.6713 3.1728 150.1499 1.8926 145.8631 -140.588 3.3825 92.5837 -148.9815 -26.9113 162.8574 -78.7078 43.3624 -53.8621 64.5727 -173.3571 -82.1596 38.3633 158.8303 -150.5297 -30.0068 90.4601 64.123 -175.3542 -54.8872 135.9053 -8.7554 -6.3824 -151.043 106.9047 -72.8238 178.7121 -1.0164 -39.5236 140.7479 129.1583 -50.6891 -160.1519 20.0007 -14.8927 165.2598 179.6018 -0.9351 -0.6735 178.7896 120.2808 -121.5859 -0.652 -59.2285 58.9049 179.8388 -0.5001 121.2787 -121.2708 178.9933 -59.228 58.2226 124.7816 6.9858 -114.4655 7.7725 -110.0232 128.5255 -110.7256 131.4786 10.0274 -129.0904 51.7047 -7.2888 173.5063 112.5992 -66.6057 173.4384 -6.144 -67.0303 113.3873 51.0511 -128.5313 3.4658 -177.9395 -177.4018 1.1929 -73.4132 166.4888 44.7916 107.5196 -12.5785 -134.2756 -177.7132 1.8681 3.5988 -176.82 -83.9603 38.7019 153.8468 94.4709 -142.8669 -27.722 4.2756 -176.3827 -119.3838 59.9579 127.0158 -53.6425 179.3923 -0.7194 0.0765 179.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 662 A 640 A 1000 662 1781.5248804744 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.42D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.29D-07 NBFU= 639 Berny optimization. local minimum Step number 43 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00114 0.00131 0.00188 0.00409 0.00501 0.00610 0.00718 0.00843 0.00960 0.01101 0.01122 0.01304 0.01431 0.01656 0.01789 0.01870 0.02068 0.02171 0.02396 0.02447 0.02856 0.02973 0.03021 0.03092 0.03214 0.03877 0.04363 0.04587 0.04761 0.04907 0.05458 0.05514 0.05579 0.05694 0.05875 0.05931 0.06119 0.06483 0.06797 0.06979 0.07109 0.07336 0.07465 0.07541 0.07759 0.08353 0.09534 0.09828 0.10441 0.10541 0.12621 0.13684 0.14141 0.15066 0.15589 0.15620 0.15748 0.15842 0.15947 0.15954 0.15987 0.15998 0.16004 0.16013 0.16040 0.16043 0.16058 0.16089 0.16121 0.16181 0.16301 0.16541 0.17454 0.18066 0.19773 0.21830 0.21844 0.22346 0.23196 0.23564 0.24540 0.24708 0.25002 0.25043 0.25441 0.25724 0.25934 0.27001 0.28724 0.29971 0.30308 0.30925 0.31203 0.31693 0.32331 0.32840 0.32921 0.33354 0.33604 0.34082 0.34212 0.34263 0.34296 0.34361 0.34398 0.34419 0.34429 0.34459 0.34468 0.34515 0.34534 0.34569 0.34616 0.34635 0.34680 0.34771 0.34792 0.34895 0.34970 0.35174 0.35217 0.35279 0.35342 0.35447 0.35540 0.35617 0.35706 0.36381 0.38791 0.39504 0.41572 0.55392 0.56185 0.60581 0.64385 0.97613 1.00574 -1.97572034e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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1.66088 -2.47886 -0.46137 0.09686 -3.05200 -2.06300 1.07133 2.22336 -0.92550 3.13716 -0.00759 0.00315 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001430 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.995749e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4545 1.2172 1.2242 1.5095 1.5366 1.5164 1.5174 1.5344 1.4796 1.0838 1.4734 1.0831 1.095 1.0954 1.09 1.0953 1.0911 1.0947 1.3429 1.0871 1.508 1.5065 1.5303 1.5111 1.0927 1.097 1.0971 1.0928 1.0902 1.0968 1.0968 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0953 1.0904 1.0959 1.5115 1.0966 1.0961 1.3315 1.0886 1.0853 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0221 118.0648 120.1326 119.8332 115.6713 113.1067 123.5837 113.1693 119.3603 112.3063 116.0189 121.6503 114.978 119.3376 117.0687 114.1218 109.3974 110.6571 112.5532 107.7706 108.0946 108.2205 110.0879 112.8809 110.032 108.0227 107.8366 107.8197 126.868 115.6905 117.4412 122.5031 110.8521 126.6443 120.7433 125.0766 114.1801 113.2322 107.2216 107.9117 105.3884 112.3364 110.6334 110.7619 110.7285 112.2109 106.4407 108.2399 108.2411 113.8526 110.2307 110.1616 107.9903 107.8996 106.4011 104.1356 111.0444 113.68 109.2479 110.7421 107.925 111.7362 120.2041 128.0571 109.6378 128.2664 122.0811 125.2062 126.0737 108.7189 109.7902 112.2726 110.3227 108.4612 106.6057 109.21 114.9871 110.1564 108.7469 108.3905 108.2974 105.859 126.6293 114.2233 119.1461 120.941 122.2389 116.8198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 -0.3735 179.8609 77.9856 -166.2045 -47.0015 -142.1976 6.7749 3.259 152.2316 0.0971 144.8596 -140.9427 3.8198 90.1425 -151.2665 -30.0412 160.3982 -81.0108 40.2145 -57.6371 60.9539 -177.8208 -83.0114 37.7796 158.2716 -152.3398 -31.5489 88.9431 64.0324 -175.1766 -54.6846 134.3533 -10.1049 -6.4356 -150.8938 142.3423 -37.8692 -145.2286 34.5598 -5.8332 173.9553 129.0205 -50.7332 -161.4654 18.7809 -16.0169 164.2294 179.839 -0.228 0.0538 179.9868 120.9425 -121.2117 -0.1456 -58.9974 58.8484 179.9144 -0.368 121.1558 -121.7225 179.5689 -58.9073 58.2144 122.9306 5.4699 -116.4559 6.038 -111.4227 126.6515 -114.5074 128.0318 6.1061 -126.6025 53.9373 -5.696 174.8439 115.9607 -63.4995 174.8882 -4.7321 -66.4156 113.9641 52.3236 -127.2967 2.7426 -178.6468 -177.8499 0.7607 -63.667 175.5994 53.5364 116.9699 -3.7638 -125.8268 -178.2203 1.3958 3.0672 -177.3167 -83.2907 39.5185 155.1123 95.1648 -142.026 -26.4323 5.5473 -174.8678 -118.2027 61.3822 127.388 -53.027 179.7464 -0.435 0.1798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486517078 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5258,-.0639,-.3376;.6393,-1.9594,-.5309;-4.6758,-1.5746,1.0497;2.64,-.3406,1.3075;3.1505,-.3611,-.1015;1.7249,.0635,.1614;2.4489,-1.6538,2.0243;3.0668,.7794,2.2241;4.1163,.6443,-.607;.5971,-.7806,-.2694;5.4089,.4186,-.8597;-1.7196,-.7198,-.7677;6.2986,1.5074,-1.3788;6.0858,-.9005,-.6464;-2.3686,-1.5975,.2959;-2.7328,.3549,-1.0607;-3.9012,.123,-.4434;-3.7849,-1.0772,.3943;-2.3878,1.4859,-1.9549;-5.1536,.927,-.5181;-5.2039,2.0987,.4204;-4.233,2.5149,1.2243;3.2486,-1.3591,-.5187;1.5288,1.129,.1006;3.3553,-1.8958,2.5835;1.6282,-1.5989,2.7429;2.2537,-2.4872,1.3529;4.0499,.5718,2.6513;3.1249,1.7416,1.7158;2.3631,.8858,3.0521;3.7293,1.6452,-.7783;-1.5121,-1.2842,-1.6824;7.1302,1.6944,-.6938;6.7459,1.2278,-2.3366;5.7626,2.4461,-1.5207;5.4251,-1.6712,-.2529;6.5187,-1.2727,-1.5788;6.9177,-.7922,.0549;-1.8774,-1.4878,1.2659;-2.3601,-2.6584,.0458;-1.71,2.1802,-1.4509;-3.2671,2.0497,-2.2634;-1.8685,1.134,-2.8496;-5.3077,1.2944,-1.5379;-6.014,.2823,-.3145;-6.1427,2.6449,.4066;-4.3725,3.3826,1.8571;-3.272,2.0182,1.2894; 0.000000 2.233363 0.000000 4.629165 5.558502 0.000000 3.578487 3.162774 7.423637 0.000000 3.695875 3.007510 8.003055 1.498756 0.000000 2.308927 2.397945 6.666473 1.521276 1.510522 0.000000 4.117723 3.145970 7.191514 1.508259 2.585010 2.635118 0.000000 4.492271 4.580798 8.177332 1.508842 2.591482 2.562753 2.518384 0.000000 4.703505 4.344446 9.217832 2.610517 1.482928 2.578024 3.871082 3.022343 0.000000 1.333864 1.208215 5.493044 2.617992 2.593117 1.473164 3.074558 3.840652 3.811696 0.000000 5.977095 5.339583 10.455550 3.597149 2.506554 3.839263 4.623109 3.889049 1.336279 4.993963 0.000000 1.428458 2.675342 3.573865 4.843271 4.928602 3.652689 5.103424 5.840294 5.995373 2.370496 7.219417 0.000000 7.079914 6.690637 11.654733 4.900641 3.877241 5.037365 6.032743 4.894340 2.470427 6.242814 1.498891 8.344201 0.000000 6.671439 5.549598 10.915215 4.000547 3.033737 4.538576 4.574552 4.491719 2.503404 5.502917 1.497868 7.808433 2.525829 0.000000 2.479758 3.140474 2.427270 5.262118 5.669896 4.419777 5.118561 6.237932 6.920610 3.127672 8.117221 1.524066 9.357637 8.535252 0.000000 2.359868 4.124091 3.457174 5.912633 6.003837 4.631384 6.356294 6.678721 6.870149 3.606048 8.144381 1.505790 9.110145 8.917091 2.405156 0.000000 3.382236 4.996098 2.389864 6.787391 7.076604 5.658888 7.040703 7.490002 8.036068 4.591465 9.324066 2.361125 10.335712 10.041342 2.419833 1.341636 0.000000 3.490621 4.605285 1.212646 6.531201 6.989936 5.631540 6.469192 7.330865 8.148327 4.441911 9.398712 2.396584 10.559414 9.926981 1.512041 2.296763 1.468332 0.000000 2.912850 4.802277 4.861049 6.265680 6.125329 4.839076 7.006166 6.907686 6.695351 4.109467 7.945228 2.592551 8.705461 8.899908 3.817603 1.482540 2.536261 3.747120 0.000000 4.736092 6.472201 2.990738 8.104308 8.413711 6.965710 8.421560 8.666966 9.274551 6.003973 10.580169 3.816575 11.499076 11.387650 3.845967 2.545934 1.490070 2.592805 3.166441 0.000000 5.209216 7.177511 3.764040 8.262227 8.724634 7.226191 8.672940 8.567323 9.488742 6.512872 10.820923 4.636356 11.657341 11.729868 4.660015 3.367584 2.519183 3.478551 3.734726 1.502034 0.000000 4.778395 6.843970 4.117113 7.443059 8.034004 6.529620 7.916209 7.569608 8.750020 6.034986 10.084797 4.555081 10.895181 11.029110 4.609698 3.483857 2.934689 3.713852 3.817231 2.530790 1.327492 0.000000 3.994559 2.677470 8.080992 2.177805 1.086144 2.192702 2.682037 3.482667 2.184995 2.725327 2.818310 5.015392 4.273015 2.876799 5.681018 6.245689 7.302217 7.098163 6.475009 8.707620 9.180579 8.603499 0.000000 2.415875 3.275359 6.834273 2.202507 2.211540 1.085025 3.505870 2.645155 2.725870 2.156715 4.059737 3.837259 5.008212 5.044042 4.760440 4.484301 5.549158 5.761028 4.437613 6.714002 6.809726 6.031766 3.087304 0.000000 5.191528 4.132808 8.182578 2.135039 3.099396 3.516192 1.092149 2.714604 4.148559 4.121954 4.629089 6.194273 5.995331 4.344872 6.171384 7.443850 8.117606 7.513046 8.063302 9.486282 9.689967 8.881678 3.150104 4.318568 0.000000 4.060238 3.438815 6.527465 2.160421 3.455427 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0.5377508 0.1124758 0.1085414 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 651 651 651 651 651 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 1.52968298e+00 2.13880694e+00 -3.84580739e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002554039 0.012466760 0.002491526 0.000788768 -0.015353401 -0.003345890 -0.012370592 -0.008092087 0.010188551 0.001653046 -0.001488935 0.006962599 0.005984118 -0.002653248 -0.005439880 -0.006777566 0.004718052 -0.003251755 -0.000309160 -0.004001580 0.001544956 0.000488899 0.003807220 0.002465421 -0.001839985 0.001539362 -0.001037367 0.010800776 0.005680569 0.003238547 0.000971405 0.000338332 -0.000571220 -0.008008606 -0.003851561 -0.004709017 0.001451333 0.002901145 -0.001206584 0.000673189 -0.003706179 0.001003072 0.002258594 -0.005030216 0.002209775 0.002901766 0.002352654 -0.003860376 -0.003500321 -0.001069103 0.000772439 0.007538940 0.006261941 -0.007371936 -0.000412745 0.002286332 -0.002715246 -0.002495525 -0.000775626 -0.002087368 -0.002535333 0.001809715 -0.000065737 0.002537210 0.001744746 0.002571806 -0.001098902 0.000215355 0.000349855 -0.001311925 -0.001193726 -0.000265432 0.001972251 0.000086135 0.001151013 -0.001865358 0.000697294 0.001203110 -0.001364851 -0.000203323 -0.002410628 0.002144877 -0.001000283 0.000591449 0.000339587 0.000895112 -0.001188050 -0.001628245 -0.000236827 0.001525244 -0.000400994 0.000712385 0.000308358 0.002260831 0.000316762 0.000606201 0.001834059 -0.000042417 0.001639902 0.000901692 -0.001089334 -0.001991109 -0.001158200 0.001521811 -0.000136873 -0.001132341 -0.000735710 0.000508140 0.000882660 -0.000301083 -0.002303119 0.001800549 0.000712409 0.001424879 0.000795105 0.001139501 0.000044182 -0.000546194 -0.000920962 0.000011609 0.001359480 0.000018650 0.001386713 -0.001373260 0.000615372 0.000111966 0.001205733 -0.001144645 -0.000879438 0.000336390 0.000693163 -0.001266275 -0.000445872 -0.001599859 0.001200796 -0.001619665 0.000711241 -0.000125963 -0.000209356 0.001247749 0.001159298 0.001077777 -0.000999662 -0.000442143 0.015353401 0.003391205 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.649270754413 -965.649271669442 -0.000000915029 -965.649271675517 -0.000000006075 -965.649271680021 -0.000000004503 -965.649271680489 -0.000000000468 -965.649271680671 -0.000000000182 -965.649271680657 0.000000000014 -965.649271680736 -0.000000000078 -965.649271681 8 9.613158492591e+02 -5.793375642691e+03 2.093373180811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT315770.700S 2024-10-10T17:02:57.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.136818 -0.328621 -0.412828 0.358052 0.284139 0.104360 -0.636332 -0.592936 -0.147570 -0.383589 0.109106 -0.590882 -0.640569 -0.802753 -0.081427 0.131253 1.151824 -0.196671 -0.592295 -0.884258 0.049829 -0.488591 0.178113 0.179155 0.159083 0.158543 0.164578 0.155007 0.152446 0.159426 0.134633 0.230417 0.155283 0.155701 0.147107 0.149463 0.160381 0.159847 0.233598 0.219395 0.201209 0.174914 0.182346 0.187921 0.185830 0.158747 0.154851 0.155948 -0.00000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 -10.19909 -10.18761 -10.18584 -10.18435 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 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1.62977 1.63586 1.64326 1.64765 1.65254 1.65655 1.66389 1.67332 1.67830 1.68263 1.69191 1.69584 1.70278 1.70327 1.71665 1.72026 1.72237 1.72872 1.73711 1.74357 1.75021 1.76017 1.76294 1.76782 1.77166 1.78417 1.78648 1.79982 1.81184 1.81712 1.82675 1.83137 1.83308 1.85142 1.85846 1.86034 1.87444 1.88110 1.89088 1.90153 1.90233 1.91088 1.92249 1.92715 1.94237 1.95350 1.96434 1.97381 1.98180 2.00635 2.01093 2.02026 2.02355 2.04335 2.04600 2.05310 2.06449 2.08092 2.08719 2.09440 2.11113 2.11261 2.12069 2.12891 2.14428 2.15050 2.15522 2.17259 2.17818 2.18056 2.18991 2.19692 2.21252 2.22037 2.23539 2.23957 2.25535 2.27919 2.29279 2.30011 2.31162 2.32404 2.34766 2.34985 2.37020 2.38113 2.39373 2.40117 2.42108 2.43227 2.43961 2.44961 2.45865 2.46894 2.47305 2.48399 2.48867 2.50321 2.50979 2.51486 2.52077 2.53068 2.53878 2.54018 2.54921 2.55236 2.55648 2.56077 2.56630 2.57573 2.57886 2.59073 2.59436 2.60760 2.61127 2.61971 2.63369 2.63745 2.64803 2.65724 2.66685 2.67040 2.67429 2.68231 2.69354 2.70836 2.72733 2.73125 2.73567 2.74464 2.75673 2.75982 2.77189 2.77515 2.78203 2.78463 2.79692 2.82393 2.82912 2.84155 2.85595 2.85663 2.87210 2.88257 2.88535 2.89062 2.89553 2.90432 2.92231 2.92657 2.94180 2.94872 2.95370 2.96912 2.98011 2.98152 3.00543 3.01764 3.04906 3.06030 3.07478 3.07856 3.09030 3.11074 3.12447 3.12871 3.14054 3.16592 3.17060 3.17300 3.19476 3.20801 3.22269 3.23323 3.24694 3.26474 3.29743 3.31346 3.34057 3.35556 3.36182 3.37454 3.45128 3.49710 3.53032 3.55225 3.58550 3.62558 3.65801 3.67193 3.68531 3.70004 3.76702 3.76766 3.78592 3.80064 3.80777 3.81573 3.82832 3.83402 3.83968 3.84351 3.85211 3.85532 3.86924 3.88785 3.92795 3.98997 4.04982 4.08072 4.14903 4.19821 4.21115 4.26792 4.28123 4.30328 4.31465 4.40677 4.44955 4.53785 4.57327 4.59723 5.07919 5.09325 5.11748 5.22054 5.29877 5.40438 5.66327 5.73933 5.89634 23.65226 23.69731 23.77737 23.80751 23.83236 23.87023 23.88037 23.89153 23.91269 23.93966 23.95297 23.97513 23.98620 23.99476 23.99768 24.01682 24.20350 24.24812 24.27413 49.93377 50.02262 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.105044 -0.320471 -0.415091 0.267396 0.540687 -0.095556 -0.584992 -0.584696 -0.180419 -0.452299 0.150155 -0.483273 -0.642974 -0.770437 -0.092465 0.123429 1.118256 -0.215550 -0.582592 -0.887901 0.045279 -0.491915 0.165794 0.184499 0.159889 0.155898 0.158801 0.159481 0.149230 0.161258 0.129693 0.227138 0.158497 0.156252 0.147990 0.150830 0.160733 0.161676 0.235556 0.220488 0.195359 0.175205 0.186700 0.189718 0.185489 0.160494 0.156275 0.157442 -0.00000 1.51363538e+00 2.10622025e+00 4.05106726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8473 5.3535 1.0297 6.6724 -141.3224 -138.0815 -132.5882 -20.4692 4.5142 -5.7233 -3.9917 -0.7508 4.7425 -20.4692 4.5142 -5.7233 137.2820 14.4292 -0.4002 31.8500 128.8276 -13.2733 -5.3645 7.4471 0.9104 3.0537 -11450.6651 -1766.7819 -1260.1605 -551.4369 -122.1824 -86.2353 -31.2665 12.7476 6.0009 -2333.8483 -2096.9441 -493.2766 -32.7478 13.5356 4.9911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.6492717 3.216E-9 2.633E-6 -3.4027479,-2.2125288,5.6152767,-8.8991382,12.9218032,1.2540767 C01 [X(C19H26O3)] 1.5732969 1.7633867 -1.1430535 0.000000560 0.000003076 0.000000918 0.000001241 0.000001995 -0.000000820 0.000000809 -0.000000737 -0.000000752 0.000003794 0.000013569 -0.000001181 0.000004286 0.000007067 0.000006901 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Gaussian 16 GINC-HAMILTON24 APULGAR Optimization Bioallethrin_S CONF234 octanol EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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Optimization Bioallethrin_S CONF234 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4545 1.2172 1.2242 1.5095 1.5366 1.5164 1.5174 1.5344 1.4796 1.0838 1.4734 1.0831 1.095 1.0954 1.09 1.0953 1.0911 1.0947 1.3429 1.0871 1.508 1.5065 1.5303 1.5111 1.0927 1.097 1.0971 1.0928 1.0902 1.0968 1.0968 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0953 1.0904 1.0959 1.5115 1.0966 1.0961 1.3315 1.0886 1.0853 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0221 118.0648 120.1326 119.8332 115.6713 113.1067 123.5837 113.1693 119.3603 112.3063 116.0189 121.6503 114.978 119.3376 117.0687 114.1218 109.3974 110.6571 112.5532 107.7706 108.0946 108.2205 110.0879 112.8809 110.032 108.0227 107.8366 107.8197 126.868 115.6905 117.4412 122.5031 110.8521 126.6443 120.7433 125.0766 114.1801 113.2322 107.2216 107.9117 105.3884 112.3364 110.6334 110.7619 110.7285 112.2109 106.4407 108.2399 108.2411 113.8526 110.2307 110.1616 107.9903 107.8996 106.4011 104.1356 111.0444 113.68 109.2479 110.7421 107.925 111.7362 120.2041 128.0571 109.6378 128.2664 122.0811 125.2062 126.0737 108.7189 109.7902 112.2726 110.3227 108.4612 106.6057 109.21 114.9871 110.1564 108.7469 108.3905 108.2974 105.859 126.6293 114.2233 119.1461 120.941 122.2389 116.8198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.3735 179.8609 77.9856 -166.2045 -47.0015 -142.1976 6.7749 3.259 152.2316 0.0971 144.8596 -140.9427 3.8198 90.1425 -151.2665 -30.0412 160.3982 -81.0108 40.2145 -57.6371 60.9539 -177.8208 -83.0114 37.7796 158.2716 -152.3398 -31.5489 88.9431 64.0324 -175.1766 -54.6846 134.3533 -10.1049 -6.4356 -150.8938 142.3423 -37.8692 -145.2286 34.5598 -5.8332 173.9553 129.0205 -50.7332 -161.4654 18.7809 -16.0169 164.2294 179.839 -0.228 0.0538 179.9868 120.9425 -121.2117 -0.1456 -58.9974 58.8484 179.9144 -0.368 121.1558 -121.7225 179.5689 -58.9073 58.2144 122.9306 5.4699 -116.4559 6.038 -111.4227 126.6515 -114.5074 128.0318 6.1061 -126.6025 53.9373 -5.696 174.8439 115.9607 -63.4995 174.8882 -4.7321 -66.4156 113.9641 52.3236 -127.2967 2.7426 -178.6468 -177.8499 0.7607 -63.667 175.5994 53.5364 116.9699 -3.7638 -125.8268 -178.2203 1.3958 3.0672 -177.3167 -83.2907 39.5185 155.1123 95.1648 -142.026 -26.4323 5.5473 -174.8678 -118.2027 61.3822 127.388 -53.027 179.7464 -0.435 0.1798 179.9984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00079 0.00094 0.00114 0.00150 0.00163 0.00171 0.00232 0.00246 0.00259 0.00438 0.00531 0.00820 0.01280 0.01422 0.01479 0.01793 0.01862 0.01928 0.01960 0.02103 0.02228 0.02417 0.02442 0.02772 0.02971 0.03154 0.03410 0.03749 0.03894 0.03987 0.04394 0.04449 0.04517 0.04571 0.04598 0.04683 0.04859 0.05210 0.05324 0.05453 0.05574 0.05587 0.05781 0.05840 0.05921 0.06278 0.06376 0.06678 0.06831 0.08526 0.08878 0.09447 0.10306 0.11169 0.11909 0.11952 0.12056 0.12159 0.12246 0.12299 0.12440 0.12854 0.13222 0.13573 0.13625 0.13965 0.14049 0.14100 0.14289 0.14451 0.14548 0.14718 0.14812 0.15528 0.15827 0.17040 0.17056 0.17850 0.18159 0.18476 0.18710 0.19759 0.20551 0.20776 0.21233 0.21713 0.22140 0.22687 0.23074 0.23329 0.25346 0.25971 0.26894 0.27183 0.28717 0.29855 0.30774 0.31507 0.31671 0.31835 0.31845 0.32217 0.32241 0.32261 0.32359 0.32597 0.32682 0.32737 0.32846 0.32887 0.33174 0.33311 0.33449 0.33487 0.33594 0.33833 0.33961 0.34126 0.34189 0.34283 0.34349 0.34587 0.34674 0.34704 0.34819 0.35018 0.35102 0.35514 0.35541 0.36055 0.38061 0.38967 0.43982 0.53619 0.61395 0.62038 0.76314 0.80017 Angle between quadratic step and forces= 75.46 degrees. 1 2 0.00082178 0.00000021 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.55921 2.74867 2.30020 2.31339 2.85248 2.90377 2.86559 2.86754 2.89956 2.79602 2.04806 2.78424 2.04680 2.06929 2.06999 2.05976 2.06973 2.06184 2.06872 2.53763 2.05425 2.84966 2.84678 2.89176 2.85553 2.06489 2.07307 2.07318 2.06508 2.06020 2.07266 2.07260 2.86982 2.06568 2.06191 2.55003 2.80885 2.78214 2.82891 2.06978 2.06063 2.07090 2.85628 2.07218 2.07128 2.51624 2.05718 2.05087 2.05188 2.04242 2.06062 2.09671 2.09148 2.01884 1.97408 2.15694 1.97518 2.08323 1.96012 2.02491 2.12320 2.00674 2.08283 2.04323 1.99180 1.90935 1.93133 1.96442 1.88095 1.88661 1.88880 1.92140 1.97014 1.92042 1.88535 1.88210 1.88181 2.21426 2.01918 2.04974 2.13808 1.93473 2.21036 2.10737 2.18300 1.99282 1.97627 1.87137 1.88341 1.83937 1.96064 1.93092 1.93316 1.93258 1.95845 1.85774 1.88914 1.88916 1.98710 1.92389 1.92268 1.88479 1.88320 1.85705 1.81751 1.93809 1.98409 1.90674 1.93281 1.88365 1.95016 2.09796 2.23502 1.91354 2.23867 2.13072 2.18526 2.20040 1.89750 1.91620 1.95953 1.92549 1.89301 1.86062 1.90607 2.00690 1.92259 1.89799 1.89177 1.89015 1.84759 2.21010 1.99357 2.07949 2.11082 2.13347 2.03889 -0.00652 3.13916 1.36110 -2.90082 -0.82033 -2.48182 0.11824 0.05688 2.65694 0.00169 2.52828 -2.45991 0.06667 1.57328 -2.64010 -0.52432 2.79948 -1.41391 0.70188 -1.00596 1.06385 -3.10356 -1.44882 0.65938 2.76236 -2.65883 -0.55063 1.55235 1.11758 -3.05741 -0.95443 2.34491 -0.17636 -0.11232 -2.63359 2.48434 -0.66094 -2.53472 0.60318 -0.10181 3.03609 2.25183 -0.88546 -2.81810 0.32779 -0.27955 2.86634 3.13878 -0.00398 0.00094 3.14136 2.11084 -2.11554 -0.00254 -1.02970 1.02710 3.14010 -0.00642 2.11457 -2.12446 3.13407 -1.02813 1.01603 2.14554 0.09547 -2.03254 0.10538 -1.94469 2.21049 -1.99853 2.23458 0.10657 -2.20963 0.94138 -0.09941 3.05160 2.02390 -1.10828 3.05237 -0.08259 -1.15917 1.98905 0.91322 -2.22175 0.04787 -3.11798 -3.10407 0.01328 -1.11120 3.06479 0.93439 2.04151 -0.06569 -2.19609 -3.11053 0.02436 0.05353 -3.09476 -1.45370 0.68973 2.70722 1.66094 -2.47882 -0.46133 0.09682 -3.05202 -2.06303 1.07132 2.22334 -0.92550 3.13717 -0.00759 0.00314 3.14156 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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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-0.06585 -2.19626 -3.11061 0.02425 0.05344 -3.09488 -1.45381 0.68963 2.70712 1.66084 -2.47891 -0.46142 0.09682 -3.05204 -2.06304 1.07129 2.22332 -0.92554 3.13716 -0.00760 0.00315 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002603 0.000822 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.781596e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.0840102834 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480099059 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.255492 0.000000 4.636196 5.585273 0.000000 3.608937 3.175639 7.399356 0.000000 3.732266 2.996910 8.005180 1.509465 0.000000 2.329239 2.406895 6.663841 1.536610 1.534382 0.000000 4.115676 3.141136 7.106040 1.516406 2.594561 2.641784 0.000000 4.532210 4.604673 8.147960 1.517436 2.623127 2.585345 2.531435 0.000000 4.745995 4.318036 9.239212 2.634100 1.479588 2.601868 3.894348 3.091539 0.000000 1.354277 1.217214 5.509024 2.628292 2.596224 1.473357 3.064719 3.861500 3.810365 0.000000 5.821785 5.122964 10.330457 3.822346 2.525189 3.811773 4.881853 4.308111 1.342854 4.828885 0.000000 1.454532 2.682735 3.592999 4.877210 4.966366 3.686760 5.086952 5.891568 6.043125 2.395759 7.012675 0.000000 6.970948 6.533584 11.567440 5.057730 3.893300 5.020733 6.228245 5.212016 2.479430 6.125085 1.507977 8.200489 0.000000 6.327183 5.122179 10.628753 4.459557 3.096674 4.493783 5.147679 5.260105 2.529368 5.184012 1.506450 7.324662 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0.5377508 0.1124758 0.1085414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271680698 -965.649271681 1 9.613158492373e+02 -5.793375641988e+03 2.093373180129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14914 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.54D+02 6.06D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.80D+01 1.36D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.78D-01 6.19D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.21D-03 3.26D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.87D-06 1.10D-04. 111 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.85D-09 6.23D-06. 31 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 7.25D-12 1.79D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 9.33D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 865 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.460 31.959 301.729 -12.208 -2.987 284.050 386.616 35.860 322.822 -11.790 -4.733 309.332 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87575.300S 2024-10-10T23:09:25.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 -10.19909 -10.18761 -10.18584 -10.18435 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11463 -1.04803 -1.02841 -0.88516 -0.87231 -0.80706 -0.80250 -0.76087 -0.74681 -0.73355 -0.70996 -0.69094 -0.68714 -0.68063 -0.67349 -0.63092 -0.57802 -0.56609 -0.56162 -0.55256 -0.53593 -0.51209 -0.50168 -0.49225 -0.48022 -0.47430 -0.46693 -0.46351 -0.46174 -0.44910 -0.44336 -0.43025 -0.42756 -0.42602 -0.41650 -0.41472 -0.40734 -0.40112 -0.39760 -0.39293 -0.39010 -0.38462 -0.38187 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34187 -0.32814 -0.32023 -0.31921 -0.29481 -0.28211 -0.26963 -0.26482 -0.26134 -0.22752 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1.16832 1.16966 1.18197 1.18716 1.21139 1.22229 1.23984 1.25326 1.26159 1.27941 1.28065 1.30257 1.32240 1.32386 1.33418 1.34081 1.35533 1.36398 1.37528 1.39642 1.40506 1.40895 1.41518 1.42272 1.43365 1.43968 1.44979 1.46015 1.46202 1.46713 1.46798 1.47251 1.47714 1.47756 1.48292 1.49846 1.50218 1.50466 1.51317 1.51919 1.52514 1.52986 1.53281 1.54678 1.55697 1.56643 1.57719 1.58027 1.58585 1.58813 1.59436 1.59844 1.61235 1.62003 1.62146 1.62977 1.63586 1.64326 1.64765 1.65254 1.65655 1.66389 1.67332 1.67830 1.68263 1.69191 1.69584 1.70278 1.70327 1.71665 1.72026 1.72237 1.72872 1.73711 1.74357 1.75021 1.76017 1.76294 1.76782 1.77166 1.78417 1.78648 1.79982 1.81184 1.81712 1.82675 1.83137 1.83308 1.85142 1.85846 1.86034 1.87444 1.88110 1.89088 1.90153 1.90233 1.91088 1.92249 1.92715 1.94237 1.95350 1.96434 1.97381 1.98180 2.00635 2.01093 2.02026 2.02355 2.04335 2.04600 2.05310 2.06449 2.08092 2.08719 2.09440 2.11113 2.11261 2.12069 2.12891 2.14428 2.15050 2.15522 2.17259 2.17818 2.18056 2.18991 2.19692 2.21252 2.22037 2.23539 2.23957 2.25535 2.27919 2.29279 2.30011 2.31162 2.32404 2.34766 2.34985 2.37020 2.38113 2.39373 2.40117 2.42108 2.43227 2.43961 2.44961 2.45865 2.46894 2.47305 2.48399 2.48867 2.50321 2.50979 2.51486 2.52077 2.53068 2.53878 2.54018 2.54921 2.55236 2.55648 2.56077 2.56630 2.57573 2.57886 2.59073 2.59436 2.60760 2.61127 2.61971 2.63369 2.63745 2.64803 2.65724 2.66685 2.67040 2.67429 2.68231 2.69354 2.70836 2.72733 2.73125 2.73567 2.74464 2.75673 2.75982 2.77189 2.77515 2.78203 2.78463 2.79692 2.82393 2.82912 2.84155 2.85595 2.85663 2.87210 2.88257 2.88535 2.89062 2.89553 2.90432 2.92231 2.92657 2.94180 2.94872 2.95370 2.96912 2.98011 2.98152 3.00543 3.01764 3.04906 3.06030 3.07478 3.07856 3.09030 3.11074 3.12447 3.12871 3.14054 3.16592 3.17060 3.17300 3.19476 3.20801 3.22269 3.23323 3.24694 3.26474 3.29743 3.31346 3.34057 3.35556 3.36182 3.37454 3.45128 3.49710 3.53032 3.55225 3.58550 3.62558 3.65801 3.67193 3.68531 3.70004 3.76702 3.76766 3.78592 3.80064 3.80777 3.81573 3.82832 3.83402 3.83968 3.84351 3.85211 3.85532 3.86924 3.88785 3.92795 3.98997 4.04982 4.08072 4.14903 4.19821 4.21115 4.26792 4.28123 4.30328 4.31465 4.40677 4.44955 4.53785 4.57327 4.59723 5.07919 5.09325 5.11748 5.22054 5.29877 5.40438 5.66327 5.73933 5.89634 23.65226 23.69731 23.77737 23.80751 23.83236 23.87023 23.88037 23.89153 23.91269 23.93966 23.95297 23.97513 23.98620 23.99476 23.99768 24.01682 24.20350 24.24812 24.27413 49.93377 50.02262 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.105044 -0.320471 -0.415090 0.267396 0.540687 -0.095555 -0.584992 -0.584696 -0.180419 -0.452299 0.150155 -0.483273 -0.642974 -0.770437 -0.092465 0.123429 1.118256 -0.215550 -0.582592 -0.887901 0.045278 -0.491915 0.165794 0.184499 0.159889 0.155898 0.158801 0.159481 0.149230 0.161258 0.129693 0.227138 0.158497 0.156252 0.147990 0.150830 0.160733 0.161676 0.235556 0.220488 0.195359 0.175205 0.186700 0.189718 0.185489 0.160494 0.156275 0.157442 -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 0.105044 -0.320471 -0.415090 0.267396 0.706481 0.088944 -0.110404 -0.114728 -0.050726 -0.452299 0.150155 -0.256136 -0.180235 -0.297197 0.363579 0.123429 1.118256 -0.215550 -0.025328 -0.512693 0.205773 -0.178198 0.00000 1.51363526e+00 2.10622021e+00 4.05106762e-01 3.81460217e+02 3.19593838e+01 3.01729129e+02 -1.22078970e+01 -2.98673320e+00 2.84049620e+02 -6.8049 -4.3066 0.0002 0.0005 0.0006 4.4600 12.5394 21.3913 29.6357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7945 21.0093 29.5317 35.5567 40.1846 64.3991 78.0109 90.0738 97.3172 107.7673 125.0921 127.8809 136.6704 145.9369 165.5935 172.7351 184.9515 205.6555 220.0851 246.4625 272.6658 290.9214 295.7766 303.1247 333.8738 348.9007 356.8402 373.9511 403.7784 439.3665 445.4161 467.5558 503.8410 517.0992 524.6830 551.2018 553.5846 582.9643 591.3868 634.4903 657.7314 706.6912 738.3015 763.8705 791.3070 834.5443 839.7953 870.9410 877.9478 898.1351 911.4568 926.6586 944.6439 962.1282 969.0082 974.8237 979.7448 989.3831 1008.2721 1012.1877 1028.5518 1036.5962 1039.6647 1048.2137 1062.3615 1062.9370 1077.8856 1089.3330 1097.7580 1099.6444 1113.2707 1130.7921 1164.1904 1174.5082 1187.8593 1209.6501 1212.5437 1237.6711 1260.4194 1274.8169 1316.1378 1318.2701 1321.5112 1337.7472 1348.4454 1365.8245 1376.4272 1397.8067 1408.5774 1410.8654 1413.2957 1416.7168 1421.7164 1428.8717 1439.2682 1454.5692 1458.5100 1459.2956 1462.7188 1470.8867 1476.0416 1476.3539 1480.0264 1483.3335 1485.9859 1495.0428 1501.6053 1676.1708 1691.8281 1708.1619 1716.2895 1718.5265 3000.1058 3008.8032 3016.9773 3017.8501 3021.2510 3021.9394 3042.5033 3046.6937 3046.9388 3064.3348 3069.0190 3069.7842 3070.6029 3074.3196 3088.9427 3107.2926 3113.4534 3116.0617 3120.8875 3122.2439 3122.4332 3132.8932 3136.9617 3163.3350 3171.3254 3207.2125 4.1944 4.5314 3.7516 3.4626 3.9542 4.3389 3.0156 5.1101 3.1585 1.5555 1.0816 1.8407 2.7375 1.9622 2.6581 2.1781 1.3056 1.4620 2.4264 1.3721 3.3772 2.2476 3.4466 2.9784 3.2250 5.1101 3.1332 3.4725 2.5145 2.7938 2.9456 2.4277 3.4417 3.1363 2.2785 2.9768 1.5655 2.8359 3.6238 4.3056 3.9132 4.6433 3.6701 4.1006 4.0236 3.5049 3.4201 2.2820 1.9354 2.7320 2.4861 3.2976 1.3723 1.8146 1.4007 1.8637 1.6039 1.5730 1.6351 1.3823 1.1694 1.9827 2.1704 2.3216 1.6694 2.3050 1.7306 1.8156 1.5743 1.5560 2.0393 1.8744 2.1699 2.5574 1.4257 1.9416 2.1677 1.2879 2.5041 1.6403 1.9747 1.3952 1.8468 1.8428 1.3848 1.3607 1.7575 1.3823 1.3366 1.5586 1.3691 1.2545 1.2337 1.1119 1.1959 1.6633 1.0930 1.0445 1.1218 1.0858 1.0421 1.0455 1.0723 1.0648 1.1004 1.0647 1.2156 8.2198 4.7350 9.8821 6.9992 10.4557 1.0381 1.0416 1.0390 1.0607 1.0388 1.0394 1.0998 1.0999 1.0993 1.0626 1.0930 1.1018 1.0903 1.1016 1.1006 1.0993 1.1027 1.0962 1.0631 1.1002 1.0976 1.0874 1.0877 1.0882 1.0875 1.1155 0.0003 0.0012 0.0019 0.0026 0.0038 0.0106 0.0108 0.0244 0.0176 0.0106 0.0100 0.0177 0.0301 0.0246 0.0429 0.0383 0.0263 0.0364 0.0692 0.0491 0.1479 0.1121 0.1776 0.1612 0.2118 0.3665 0.2351 0.2861 0.2415 0.3178 0.3443 0.3127 0.5148 0.4941 0.3696 0.5329 0.2827 0.5678 0.7467 1.0212 0.9974 1.3663 1.1787 1.4097 1.4844 1.4382 1.4211 1.0198 0.8790 1.2984 1.2169 1.6683 0.7215 0.9897 0.7749 1.0434 0.9071 0.9072 0.9794 0.8344 0.7289 1.2552 1.3822 1.5029 1.1101 1.5344 1.1847 1.2694 1.1178 1.1086 1.4891 1.4121 1.7327 2.0786 1.1852 1.6739 1.8777 1.1624 2.3439 1.5706 2.0153 1.4286 1.9002 1.9430 1.4836 1.4955 1.9618 1.5913 1.5624 1.8279 1.6112 1.4836 1.4692 1.3375 1.4596 2.0734 1.3699 1.3105 1.4141 1.3841 1.3377 1.3426 1.3838 1.3804 1.4316 1.4022 1.6149 13.6065 7.9852 16.9886 12.1473 18.1934 5.5048 5.5555 5.5720 5.6917 5.5865 5.5927 5.9985 6.0152 6.0132 5.8788 6.0653 6.1176 6.0566 6.1343 6.1871 6.2535 6.2978 6.2713 6.1009 6.3192 6.3048 6.2881 6.3065 6.4157 6.4439 6.7607 0.5483 1.7629 1.0254 0.5941 2.0495 3.9774 0.8314 2.4115 5.4683 0.7105 0.9228 0.4846 0.8232 0.4137 5.2959 0.5381 1.8855 0.5349 2.6255 1.7540 1.7255 4.3270 8.3969 1.3424 7.5573 23.4157 1.1139 6.4213 3.7852 2.2856 6.8846 2.3887 14.8146 3.8276 2.0825 25.5912 14.5944 0.6803 5.7327 16.6358 2.3681 7.3877 12.2290 42.0557 9.3212 6.0096 29.0175 10.5091 79.8073 23.1678 2.2342 27.8227 87.2229 15.0963 1.5392 11.0993 35.8590 14.2453 95.8170 29.9226 31.3856 11.2253 62.7187 15.1284 7.7981 2.5349 2.2183 41.0168 15.1976 22.3337 30.7363 349.0883 317.2732 351.2278 35.9547 60.2926 79.3429 43.7682 47.5369 6.8037 81.8626 16.1552 54.6666 5.4170 31.7345 34.0210 30.8724 100.8008 9.6617 72.7896 21.9158 15.3424 4.7429 18.6822 8.1962 69.9008 34.9348 0.3788 3.1209 47.8221 25.6892 10.2012 8.4815 4.3161 8.0162 27.8858 4.6520 629.8055 74.3530 355.5208 134.9446 386.4536 49.6480 81.4328 26.1236 26.6224 78.0550 10.8239 21.4790 9.2590 46.3307 5.5879 1.8937 21.5361 19.1461 72.5227 41.1395 28.7593 4.7817 35.4544 22.4669 15.8920 15.7192 16.4581 21.3278 5.9431 11.1836 18.0178 0.01 -0.09 0.03 0.00 -0.09 0.03 -0.07 0.06 0.01 0.06 -0.09 -0.01 0.01 -0.03 0.01 0.00 -0.10 0.04 0.11 -0.09 -0.05 0.07 -0.12 -0.01 -0.03 0.00 0.03 0.00 -0.10 0.04 -0.09 0.10 0.00 0.01 -0.06 0.03 -0.13 0.12 0.02 -0.11 0.20 -0.05 -0.04 -0.04 0.04 0.04 -0.02 -0.01 0.02 0.03 -0.01 -0.03 0.02 0.01 0.09 -0.03 -0.02 0.03 0.08 -0.05 0.03 0.13 -0.06 0.01 0.12 -0.04 0.01 0.01 -0.01 -0.02 -0.13 0.07 0.14 -0.06 -0.07 0.14 -0.14 -0.05 0.11 -0.06 -0.05 0.10 -0.08 -0.04 0.03 -0.12 0.02 0.10 -0.18 -0.01 -0.02 -0.06 0.07 0.03 -0.09 0.03 -0.10 0.17 -0.03 -0.20 0.16 0.06 -0.11 0.06 0.06 -0.07 0.17 -0.06 -0.20 0.24 -0.01 -0.08 0.26 -0.12 -0.07 -0.04 0.06 -0.05 -0.06 0.06 0.09 -0.04 -0.01 0.11 0.01 -0.05 0.13 -0.06 -0.02 0.08 0.07 -0.07 0.01 0.10 -0.04 0.04 0.17 -0.08 0.00 0.15 -0.05 -0.00 0.08 -0.02 -0.02 -0.00 -0.08 0.00 0.03 -0.09 0.03 -0.04 0.20 -0.05 -0.01 -0.06 -0.02 0.02 -0.02 -0.03 0.00 -0.06 -0.03 0.00 -0.10 -0.09 -0.04 -0.05 -0.04 0.02 0.04 -0.01 0.01 -0.08 0.00 0.02 0.10 -0.03 -0.03 -0.07 -0.02 0.01 0.16 0.07 0.03 0.12 -0.01 -0.03 -0.02 -0.03 -0.03 -0.08 -0.00 -0.03 0.02 0.01 -0.04 0.08 -0.04 -0.02 -0.18 0.01 -0.03 0.08 0.12 0.06 0.07 0.19 0.12 0.02 0.01 0.04 -0.03 -0.05 -0.01 -0.05 -0.04 -0.00 -0.08 -0.04 -0.02 -0.13 0.00 0.02 -0.11 -0.10 -0.04 -0.03 -0.10 -0.05 -0.02 -0.11 -0.06 -0.08 -0.09 0.01 0.03 -0.04 -0.06 -0.08 -0.03 0.01 0.21 0.02 0.02 0.17 -0.07 -0.00 0.15 0.08 0.04 0.07 0.13 0.04 0.13 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.6492717 2.566E-9 2.633E-6 0.4065968 0.4313534 -965.2179182 -965.2169741 -965.3002429 -3.4027528,-2.2125255,5.6152783,-8.8991375,12.9218018,1.2540762 C01 [X(C19H26O3)] 1.5732968 1.7633867 -1.1430534 -2.6691844 0.3605319 -0.2815961 0.4053346 -0.8100096 0.004049 -0.5897774 0.0001086 -0.4270351 -1.0458008 -0.0277767 -0.1245474 0.0916515 -1.5660131 -0.3088303 -0.1030108 -0.2914976 -0.5791022 -1.5907287 -0.4720116 0.6356426 -0.5130645 -0.9937316 0.4883268 0.7314811 0.5163423 -1.0740078 0.8066421 0.0989577 0.1589436 -0.3738521 0.1740111 -0.0041293 0.0174542 0.0255898 0.2745056 0.1155478 0.0352733 0.2082593 -0.1547037 -0.0342826 -0.1274927 0.592662 0.0140096 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4347,-.0113,-.218;.7893,-1.9012,-.35;-4.6144,-1.5844,1.0265;2.641,-.2737,1.6517;3.253,-.3125,.2724;1.7957,.1387,.4367;2.3676,-1.5927,2.3482;2.9996,.8442,2.6131;4.2639,.6582,-.202;.7126,-.7172,-.0781;5.3212,.4007,-.9888;-1.5948,-.7289,-.7226;6.2676,1.5027,-1.3933;5.6806,-.9546,-1.5396;-2.2749,-1.5982,.3373;-2.6248,.305,-1.1145;-3.8165,.0711,-.5262;-3.7067,-1.0929,.3684;-2.2656,1.3999,-2.0534;-5.0914,.8414,-.6759;-5.2039,2.0666,.2021;-4.2573,2.5658,.9945;3.3301,-1.3151,-.1318;1.5965,1.2004,.3573;3.2452,-1.8826,2.9355;1.521,-1.4979,3.0368;2.1482,-2.398,1.6472;3.9399,.6131,3.125;3.1135,1.8096,2.1176;2.2201,.9484,3.3746;4.1216,1.6849,.1258;-1.2792,-1.3075,-1.5942;7.289,1.2797,-1.0608;6.3102,1.5965,-2.4856;5.9763,2.4706,-.978;4.9972,-1.7486,-1.2378;5.7024,-.9249,-2.6358;6.69,-1.2381,-1.2174;-1.8187,-1.4488,1.3193;-2.2466,-2.6656,.1127;-1.4933,2.0343,-1.6053;-3.1224,2.0253,-2.3062;-1.8367,.9869,-2.9734;-5.2261,1.1501,-1.7194;-5.9331,.1771,-.449;-6.169,2.5673,.1487;-4.4376,3.4581,1.5854;-3.2773,2.1073,1.086; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin_S CONF234 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.0840102834 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480099059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255492 0.000000 4.636196 5.585273 0.000000 3.608937 3.175639 7.399356 0.000000 3.732266 2.996910 8.005180 1.509465 0.000000 2.329239 2.406895 6.663841 1.536610 1.534382 0.000000 4.115676 3.141136 7.106040 1.516406 2.594561 2.641784 0.000000 4.532210 4.604673 8.147960 1.517436 2.623127 2.585345 2.531435 0.000000 4.745995 4.318036 9.239212 2.634100 1.479588 2.601868 3.894348 3.091539 0.000000 1.354277 1.217214 5.509024 2.628292 2.596224 1.473357 3.064719 3.861500 3.810365 0.000000 5.821785 5.122964 10.330457 3.822346 2.525189 3.811773 4.881853 4.308111 1.342854 4.828885 0.000000 1.454532 2.682735 3.592999 4.877210 4.966366 3.686760 5.086952 5.891568 6.043125 2.395759 7.012675 0.000000 6.970948 6.533584 11.567440 5.057730 3.893300 5.020733 6.228245 5.212016 2.479430 6.125085 1.507977 8.200489 0.000000 6.327183 5.122179 10.628753 4.459557 3.096674 4.493783 5.147679 5.260105 2.529368 5.184012 1.506450 7.324662 2.530689 0.000000 2.492649 3.154915 2.438969 5.258194 5.675842 4.426812 5.059350 6.242241 6.938164 3.142268 7.965839 1.530251 9.251274 8.199268 0.000000 2.387573 4.136150 3.480315 5.976257 6.070674 4.687659 6.365180 6.768996 6.957803 3.641039 7.947534 1.511083 8.977051 8.411163 2.419142 0.000000 3.396891 5.013434 2.405963 6.823649 7.124804 5.694588 7.019547 7.544034 8.108165 4.618991 9.155316 2.369511 10.222097 9.605992 2.430812 1.349418 0.000000 3.495757 4.624212 1.224194 6.527772 7.003986 5.638970 6.408335 7.332533 8.180594 4.457657 9.250704 2.404792 10.456041 9.580300 1.518645 2.307330 1.472246 0.000000 2.951705 4.809479 4.889694 6.372124 6.228680 4.927960 7.056648 7.057425 6.827281 4.153748 7.725997 2.598575 8.559342 8.303640 3.834574 1.486381 2.550124 3.762460 0.000000 4.756243 6.496940 3.001755 8.151754 8.476963 7.011612 8.408702 8.733901 9.369014 6.039254 10.426552 3.833273 11.400820 10.954810 3.861434 2.562043 1.496996 2.598002 3.192852 0.000000 5.219161 7.208761 3.789100 8.313893 8.785401 7.263964 8.678905 8.637358 9.580439 6.544672 10.722405 4.657822 11.595631 11.429517 4.693389 3.389426 2.537152 3.500277 3.763667 1.511478 0.000000 4.767000 6.872403 4.165675 7.488784 8.075296 6.545259 7.938201 7.631944 8.813687 6.052164 10.018418 4.570827 10.844657 10.843340 4.658398 3.496278 2.954684 3.752525 3.823078 2.541480 1.331537 0.000000 3.985058 2.616695 8.033081 2.177246 1.083788 2.188902 2.674735 3.508052 2.184178 2.685477 2.764471 4.994762 4.261480 2.763456 5.631768 6.249099 7.290507 7.058092 6.509643 8.710214 9.185650 8.596447 0.000000 2.434053 3.282074 6.839516 2.222592 2.244998 1.083120 3.515693 2.680385 2.778785 2.155987 4.040378 3.882381 4.997551 4.992250 4.777094 4.559265 5.599677 5.777859 4.557049 6.776688 6.857049 6.044616 3.093926 0.000000 5.194929 4.101966 8.093618 2.145118 3.091468 3.525772 1.095024 2.756821 4.163796 4.105331 4.992262 6.175633 6.271704 5.178694 6.107630 7.459519 8.103587 7.452675 8.126033 9.484745 9.718760 8.935515 3.120520 4.344042 0.000000 4.077765 3.488369 6.456970 2.161323 3.470831 3.084589 1.095390 2.801988 4.760435 3.311433 5.852427 4.942994 7.152630 6.208166 4.659051 6.137687 6.606523 5.883325 6.974636 7.935983 8.121879 7.353453 3.653310 3.803487 1.769501 0.000000 3.980755 2.466249 6.839608 2.180692 2.731315 2.832809 1.089979 3.488532 4.151644 2.804040 4.984855 4.734157 6.436648 4.971674 4.681836 6.141222 6.811622 6.133388 6.899280 8.264492 8.722030 8.129926 2.394744 3.862266 1.768766 1.770472 0.000000 5.540901 5.321973 9.077931 2.154957 3.076580 3.471255 2.817931 1.095253 3.342997 4.737596 4.344642 6.872981 5.159946 5.219782 7.161343 7.820657 8.589911 8.305395 8.120503 9.801118 9.708966 8.691730 3.833570 3.673799 2.597506 3.211645 3.802679 0.000000 4.621658 5.026055 8.510624 2.186445 2.815532 2.711812 3.490727 1.091078 2.833637 4.119509 4.063063 6.056321 4.729637 5.254169 6.619497 6.755575 7.618194 7.615747 6.819055 8.721252 8.538932 7.494124 3.856219 2.402330 3.784042 3.784212 4.342465 1.769036 0.000000 4.568940 4.903095 7.657637 2.153852 3.504301 3.076877 2.744532 1.094721 4.129559 4.119236 5.381061 5.844161 6.278791 6.304481 5.992977 6.636150 7.240614 6.952071 7.056080 8.359122 8.150458 7.087837 4.318641 3.091409 3.042796 2.566523 3.766630 1.769890 1.766326 0.000000 4.873906 4.918455 9.371172 2.890808 2.182979 2.810213 4.331055 2.855186 1.087060 4.175345 2.080958 6.262925 2.635586 3.488695 7.193021 6.996919 8.126733 8.310142 6.754799 9.286211 9.333639 8.469820 3.113276 2.581607 4.624850 5.036550 4.783197 3.190077 2.235850 3.835726 0.000000 2.070568 2.485734 4.250754 5.193497 5.001462 3.958591 5.377980 6.374855 6.043780 2.571750 6.844602 1.092693 8.055528 6.968950 2.192393 2.154307 3.078851 3.129026 2.917846 4.471474 5.478554 5.529281 4.835692 4.285672 6.427912 5.415096 4.841756 7.293640 6.541311 6.482476 6.409474 0.000000 7.876012 7.271182 12.419825 5.601328 4.538943 5.806966 6.640213 5.664454 3.205501 6.942825 2.156453 9.114330 1.097022 2.794348 10.084928 9.961727 11.183857 11.339216 9.606761 12.394082 12.581154 11.798114 4.823759 5.867004 6.505626 7.601000 6.876564 5.402013 5.274258 6.743627 3.406503 8.966120 0.000000 7.295202 6.875715 11.908029 5.837650 4.538437 5.571858 7.005760 6.125555 3.206662 6.517885 2.156077 8.426440 1.097078 2.792735 9.585367 9.131383 10.426712 10.757190 8.588948 11.568964 11.832944 11.167956 4.785207 5.518849 7.133467 7.937775 7.096374 6.169589 5.608349 7.175713 3.408383 8.174729 1.757352 0.000000 6.916495 6.812694 11.516326 5.056806 4.089707 4.991668 6.371585 4.939835 2.611417 6.219265 2.171190 8.223396 1.092794 3.483531 9.293462 8.870603 10.092631 10.405432 8.380467 11.191025 11.249552 10.422444 4.695714 4.751760 6.459499 7.191478 6.726803 4.942877 4.267960 5.947407 2.296884 8.203392 1.774292 1.774350 0.000000 5.793388 4.303286 9.876135 4.009538 2.717656 4.076248 4.449581 5.053970 2.720931 4.557049 2.187748 6.690296 3.494157 1.090213 7.442282 7.894780 9.027713 8.875146 7.957804 10.430887 10.985955 10.451963 2.047027 4.775549 4.528100 5.515369 4.106352 5.072394 5.240986 6.021685 3.796680 6.301936 3.801894 3.804014 4.339108 0.000000 6.659126 5.506092 10.967457 5.308403 3.851310 5.082713 6.033850 6.163258 3.240224 5.611006 2.148277 7.546402 2.785025 1.096803 8.539938 8.553919 9.800632 9.878524 8.320643 11.111562 11.659748 11.160655 3.471285 5.507620 6.163934 7.070430 5.757334 6.217570 6.064210 7.194497 4.115363 7.069208 3.139772 2.597949 3.788492 1.769229 0.000000 7.298207 6.000862 11.530166 5.055278 3.858647 5.346552 5.614461 5.712028 3.242354 6.107240 2.147382 8.315147 2.778694 1.096772 9.105825 9.442270 10.610272 10.517930 9.373362 11.975694 12.425742 11.798509 3.531702 5.862526 5.433975 6.699543 5.493566 5.463118 5.762079 6.771037 4.116305 7.978328 2.592813 3.128453 3.784288 1.768185 1.756478 0.000000 2.518964 3.129294 2.814352 4.623840 5.301756 4.045076 4.313237 5.490669 6.614439 2.982449 7.728173 2.176671 9.025395 8.040950 1.093113 3.106289 3.115718 2.143752 4.437331 4.465050 5.006602 4.708459 5.351025 4.427993 5.333156 3.755735 4.091972 6.377488 5.964934 5.126620 6.821393 2.966374 9.800964 9.477830 9.022250 7.285918 8.513731 8.881197 0.000000 3.230775 3.164636 2.758732 5.654956 5.983999 4.930442 5.238281 6.789223 7.316625 3.548133 8.239318 2.207575 9.598706 8.276403 1.091116 3.236277 3.219088 2.161138 4.606562 4.584077 5.580963 5.673430 5.743137 5.456671 6.224209 4.910093 4.662681 7.622071 7.264817 6.606993 7.712417 2.386176 10.386066 9.906339 9.756372 7.425477 8.589019 9.147095 1.766238 0.000000 2.688807 4.719534 5.455519 5.746988 5.617871 4.310457 6.609972 6.276727 6.083426 3.843063 7.034643 2.902486 7.782031 7.771973 4.192763 2.124001 3.227287 4.309747 1.095282 3.902872 4.127439 3.831584 6.054312 3.754165 7.642903 6.565907 6.594270 7.342675 5.927305 6.306161 5.886162 3.348623 8.831470 7.865229 7.508634 7.521451 7.848395 8.821844 4.559692 5.060384 0.000000 3.966355 5.877486 5.134501 7.359832 7.263566 5.938790 8.055604 7.941824 7.800830 5.214649 8.698755 3.525116 9.448729 9.325253 4.564598 2.151045 2.732884 4.149464 1.090437 2.817127 3.259720 3.531954 7.584207 5.481036 9.126456 7.907013 7.935580 9.020367 7.648660 7.872261 7.648950 3.874486 10.512046 9.444027 9.205897 9.017269 9.310691 10.397921 5.187770 5.349958 1.773442 0.000000 3.248772 4.703107 5.507007 6.559815 6.174849 5.053915 7.256043 7.390477 6.708630 4.217319 7.451012 2.840501 8.273017 7.895293 4.223207 2.131130 3.278262 4.357802 1.095875 3.986556 4.752630 4.908829 6.330055 4.788068 8.305090 7.319222 6.977618 8.408260 7.148382 7.533666 6.752365 2.734477 9.328553 8.184235 8.199163 7.562911 7.785061 8.985438 4.935624 4.799250 1.756882 1.782237 0.000000 5.153715 6.882589 3.923281 8.676570 8.831799 7.414589 9.040590 9.301918 9.623050 6.438037 10.599027 4.208340 11.503708 11.109369 4.526857 2.801194 2.138858 3.420341 2.989673 1.096552 2.129035 3.210604 9.044643 7.131766 10.130519 8.669279 8.848889 10.381277 9.203554 9.024113 9.543086 4.651177 12.533023 11.570285 11.304268 10.637179 11.161392 12.163340 5.253447 5.176232 3.837696 2.352787 3.617566 0.000000 5.506518 7.036982 2.649325 8.839211 9.227352 7.779431 8.936327 9.466499 10.211287 6.715820 11.269410 4.440292 12.308801 11.719586 4.141490 3.376979 2.120625 2.690315 4.185660 1.096074 2.127482 3.255449 9.387971 7.641453 9.996886 8.397612 8.736825 10.508995 9.544271 9.038204 10.183404 5.017401 13.282071 12.492424 12.139777 11.126624 11.890381 12.725345 4.764350 4.688953 4.949501 3.842526 4.879424 1.749484 0.000000 6.298159 8.284584 4.519304 9.378037 9.853061 8.331705 9.747689 9.649151 10.611931 7.628649 11.747898 5.705051 12.577044 12.476743 5.705348 4.390347 3.495804 4.416850 4.631296 2.195418 1.088615 2.090461 10.265738 7.887661 10.779399 9.165332 9.801827 10.717621 9.519232 9.132599 10.328483 6.477845 13.573474 12.791154 12.197896 12.051327 12.683856 13.479649 6.035331 6.539858 5.022236 3.949988 5.569060 2.527363 2.475105 0.000000 5.595719 7.732249 5.076458 8.002326 8.665189 7.154778 8.508965 7.949842 9.313916 6.835538 10.545486 5.562286 11.282633 11.472390 5.639220 4.529587 4.039298 4.767277 4.711089 3.519587 2.106372 1.085273 9.277327 6.558600 9.453608 7.884954 8.813036 8.980322 7.747203 7.336481 8.861997 6.541850 12.217193 11.642732 10.770116 11.139798 11.825742 12.398848 5.568398 6.668460 4.569050 4.350510 5.801199 4.107336 4.140099 2.419817 0.000000 3.777520 5.887917 3.926861 6.404384 7.011571 5.480160 6.866457 6.582338 7.786425 5.025192 9.008416 3.761128 9.880234 9.824174 3.911032 2.918241 2.652538 3.307697 3.373413 2.827959 2.120020 1.085807 7.540164 5.010748 7.866588 6.310841 7.074518 7.647102 6.480372 6.066471 7.472974 4.778792 10.813915 10.243931 9.488006 9.419984 10.182426 10.763087 3.850719 4.978969 3.229717 3.396715 4.450801 3.547428 3.624251 3.074432 1.849364 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5406,.1301,-.2163;.7596,-1.1448,-1.5472;-4.6673,-1.9625,-.51;2.5224,-1.2597,1.0917;3.1505,-.3417,.0714;1.6745,-.1529,.4458;2.2945,-2.7079,.7039;2.8252,-1.0791,2.5676;4.1267,.7163,.4135;.6324,-.4588,-.5498;5.2021,1.0823,-.3026;-1.6654,-.0826,-1.1137;6.1079,2.1882,.1774;5.6218,.4652,-1.6112;-2.3217,-1.4546,-.9444;-2.7318,.9208,-.74;-3.9195,.3243,-.5068;-3.7729,-1.1354,-.6306;-2.4066,2.3699,-.679;-5.2225,.9643,-.1416;-5.3938,1.2698,1.3288;-4.4769,1.1222,2.2829;3.2723,-.8045,-.901;1.4337,.678,1.0976;3.1766,-3.2991,.9714;1.4373,-3.1226,1.2452;2.1154,-2.8314,-.3642;3.7683,-1.5747,2.8216;2.9056,-.0307,2.859;2.0338,-1.5348,3.1713;3.9398,1.2471,1.3435;-1.3172,.0881,-2.1352;7.1337,1.8218,.3076;6.1587,2.9971,-.5621;5.7734,2.6134,1.1269;4.9675,-.3386,-1.9495;5.6543,1.2291,-2.3976;6.6381,.061,-1.5299;-1.8826,-1.9988,-.1042;-2.248,-2.0878,-1.83;-1.6654,2.5509,.1068;-3.2849,2.9822,-.4729;-1.9513,2.6977,-1.6204;-5.3581,1.8945,-.7062;-6.0393,.3031,-.453;-6.3777,1.6531,1.5937;-4.6993,1.3754,3.3146;-3.4803,.7445,2.0751; 0.5377508 0.1124758 0.1085414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271680717 -965.649271681 1 9.613158499737e+02 -5.793375643619e+03 2.093373181024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT864.800S 2024-10-10T23:13:21.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 -10.19909 -10.18761 -10.18584 -10.18435 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11463 -1.04803 -1.02841 -0.88516 -0.87231 -0.80706 -0.80250 -0.76087 -0.74681 -0.73355 -0.70996 -0.69094 -0.68714 -0.68063 -0.67349 -0.63092 -0.57802 -0.56609 -0.56162 -0.55256 -0.53593 -0.51209 -0.50168 -0.49225 -0.48022 -0.47430 -0.46693 -0.46351 -0.46174 -0.44910 -0.44336 -0.43025 -0.42756 -0.42602 -0.41650 -0.41472 -0.40734 -0.40112 -0.39760 -0.39293 -0.39010 -0.38462 -0.38187 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34187 -0.32814 -0.32023 -0.31921 -0.29481 -0.28211 -0.26963 -0.26482 -0.26134 -0.22752 -0.06003 -0.01613 0.00058 0.00351 0.01038 0.01396 0.01825 0.02078 0.02365 0.02896 0.03212 0.03740 0.04215 0.04325 0.04516 0.05024 0.05203 0.05381 0.05710 0.06098 0.06324 0.06563 0.06975 0.07467 0.07566 0.08017 0.08105 0.08484 0.08856 0.09022 0.09151 0.09430 0.09935 0.10147 0.10820 0.11168 0.11244 0.11733 0.11985 0.12486 0.12694 0.13132 0.13192 0.13279 0.13645 0.13756 0.13875 0.14140 0.14573 0.14607 0.14970 0.15419 0.15676 0.16169 0.16373 0.16980 0.17150 0.17611 0.17973 0.18056 0.18606 0.18620 0.18700 0.19442 0.19636 0.19852 0.19880 0.20023 0.20307 0.20619 0.20862 0.21133 0.21527 0.21721 0.21769 0.22041 0.22198 0.22413 0.22831 0.23217 0.23482 0.23742 0.23900 0.24210 0.24421 0.24611 0.24969 0.25206 0.25323 0.25627 0.25967 0.26172 0.26576 0.26909 0.27036 0.27326 0.27658 0.27878 0.28225 0.28422 0.28493 0.28806 0.29437 0.29628 0.30090 0.30432 0.30797 0.30931 0.31108 0.31783 0.31941 0.32186 0.32938 0.33001 0.33488 0.33815 0.34445 0.35308 0.35509 0.35761 0.35955 0.36584 0.36851 0.37238 0.37711 0.38205 0.38973 0.39407 0.39985 0.40319 0.40487 0.41239 0.42483 0.42918 0.43549 0.43631 0.44319 0.45095 0.46125 0.46403 0.46698 0.47432 0.48089 0.48357 0.49379 0.50328 0.50731 0.51165 0.52134 0.52862 0.53067 0.53360 0.54591 0.54880 0.55092 0.55856 0.56479 0.56981 0.57369 0.57914 0.58332 0.59104 0.59601 0.60219 0.60961 0.61206 0.61898 0.62407 0.62923 0.63033 0.63440 0.63727 0.64233 0.64865 0.65523 0.65753 0.66007 0.66632 0.66800 0.67064 0.67411 0.67895 0.68146 0.68752 0.69158 0.69401 0.69713 0.70214 0.70283 0.70689 0.71611 0.71949 0.72212 0.72335 0.73096 0.73508 0.73725 0.73926 0.74393 0.74802 0.75081 0.75143 0.75757 0.76322 0.76655 0.77287 0.77722 0.79351 0.79647 0.80564 0.80862 0.81276 0.82121 0.82983 0.83482 0.84016 0.84640 0.85230 0.86233 0.87862 0.88197 0.89249 0.89589 0.91421 0.92516 0.93739 0.94666 0.94802 0.95370 0.96993 0.98581 0.98820 1.00431 1.01071 1.01954 1.03379 1.04299 1.05342 1.07396 1.09084 1.09382 1.09671 1.10289 1.11171 1.13316 1.14135 1.14864 1.15448 1.16195 1.16832 1.16966 1.18197 1.18716 1.21139 1.22229 1.23984 1.25326 1.26159 1.27941 1.28065 1.30257 1.32240 1.32386 1.33418 1.34081 1.35533 1.36398 1.37528 1.39642 1.40506 1.40895 1.41518 1.42272 1.43365 1.43968 1.44979 1.46015 1.46202 1.46713 1.46798 1.47251 1.47714 1.47756 1.48292 1.49846 1.50218 1.50466 1.51317 1.51919 1.52514 1.52986 1.53281 1.54678 1.55697 1.56643 1.57719 1.58027 1.58585 1.58813 1.59436 1.59844 1.61235 1.62003 1.62146 1.62977 1.63586 1.64326 1.64765 1.65254 1.65655 1.66389 1.67332 1.67830 1.68263 1.69191 1.69584 1.70278 1.70327 1.71665 1.72026 1.72237 1.72872 1.73711 1.74357 1.75021 1.76017 1.76294 1.76782 1.77166 1.78417 1.78648 1.79982 1.81184 1.81712 1.82675 1.83137 1.83308 1.85142 1.85846 1.86034 1.87444 1.88110 1.89088 1.90153 1.90233 1.91088 1.92249 1.92715 1.94237 1.95350 1.96434 1.97381 1.98180 2.00635 2.01093 2.02026 2.02355 2.04335 2.04600 2.05310 2.06449 2.08092 2.08719 2.09440 2.11113 2.11261 2.12069 2.12891 2.14428 2.15050 2.15522 2.17259 2.17818 2.18056 2.18991 2.19692 2.21252 2.22037 2.23539 2.23957 2.25535 2.27919 2.29279 2.30011 2.31162 2.32404 2.34766 2.34985 2.37020 2.38113 2.39373 2.40117 2.42108 2.43227 2.43961 2.44961 2.45865 2.46894 2.47305 2.48399 2.48867 2.50321 2.50979 2.51486 2.52077 2.53068 2.53878 2.54018 2.54921 2.55236 2.55648 2.56077 2.56630 2.57573 2.57886 2.59073 2.59436 2.60760 2.61127 2.61971 2.63369 2.63745 2.64803 2.65724 2.66685 2.67040 2.67429 2.68231 2.69354 2.70836 2.72733 2.73125 2.73567 2.74464 2.75673 2.75982 2.77189 2.77515 2.78203 2.78463 2.79692 2.82393 2.82912 2.84155 2.85595 2.85663 2.87210 2.88257 2.88535 2.89062 2.89553 2.90432 2.92231 2.92657 2.94180 2.94872 2.95370 2.96912 2.98011 2.98152 3.00543 3.01764 3.04906 3.06030 3.07478 3.07856 3.09030 3.11074 3.12448 3.12871 3.14054 3.16592 3.17060 3.17300 3.19476 3.20801 3.22269 3.23323 3.24694 3.26474 3.29743 3.31346 3.34057 3.35556 3.36182 3.37454 3.45128 3.49710 3.53032 3.55225 3.58550 3.62558 3.65801 3.67193 3.68531 3.70004 3.76702 3.76766 3.78592 3.80064 3.80777 3.81573 3.82832 3.83402 3.83968 3.84351 3.85211 3.85532 3.86924 3.88785 3.92795 3.98997 4.04982 4.08072 4.14903 4.19821 4.21115 4.26792 4.28123 4.30328 4.31465 4.40677 4.44955 4.53785 4.57327 4.59723 5.07919 5.09325 5.11748 5.22054 5.29877 5.40438 5.66327 5.73933 5.89634 23.65226 23.69731 23.77737 23.80751 23.83236 23.87023 23.88037 23.89153 23.91269 23.93966 23.95297 23.97513 23.98620 23.99476 23.99768 24.01682 24.20350 24.24812 24.27413 49.93377 50.02262 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.105044 -0.320471 -0.415091 0.267395 0.540687 -0.095556 -0.584992 -0.584696 -0.180419 -0.452299 0.150156 -0.483273 -0.642974 -0.770437 -0.092465 0.123429 1.118256 -0.215550 -0.582592 -0.887901 0.045279 -0.491915 0.165794 0.184499 0.159889 0.155898 0.158801 0.159481 0.149230 0.161258 0.129693 0.227138 0.158497 0.156252 0.147990 0.150830 0.160733 0.161676 0.235556 0.220488 0.195359 0.175205 0.186700 0.189718 0.185489 0.160494 0.156275 0.157442 -0.00000 3.8473 5.3535 1.0297 6.6724 -141.3224 -138.0815 -132.5882 -20.4692 4.5142 -5.7233 -3.9917 -0.7508 4.7425 -20.4692 4.5142 -5.7233 137.2820 14.4292 -0.4002 31.8501 128.8277 -13.2733 -5.3645 7.4471 0.9104 3.0537 -11450.6652 -1766.7819 -1260.1605 -551.4370 -122.1824 -86.2353 -31.2665 12.7477 6.0009 -2333.8484 -2096.9441 -493.2766 -32.7478 13.5356 4.9911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON24 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin_S CONF234 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492717 RMSD=3.646e-09 Dipole=1.5732971,1.7633869,-1.1430538 Quadrupole=-3.4027462,-2.2125304,5.6152765,-8.8991399,12.921805,1.2540772 PG=C01 [X(C19H26O3)] 0 -0.4346522591 -0.0112846882 -0.2179720252 0 0.7892590421 -1.9012197025 -0.3499982306 0 -4.6144479267 -1.5844318439 1.0265462314 0 2.6410092164 -0.2737324236 1.6517485553 0 3.2529747211 -0.3124651178 0.2724429483 0 1.7956599154 0.1387447834 0.4366689626 0 2.3675932751 -1.592690468 2.3482249559 0 2.999599384 0.844229074 2.6130951671 0 4.2638563834 0.658214319 -0.2019835413 0 0.7125697718 -0.7172461816 -0.0780888235 0 5.3211588485 0.4006524558 -0.9887687965 0 -1.5948296353 -0.7289002179 -0.7226294463 0 6.2676186772 1.5027075872 -1.393345511 0 5.6806272741 -0.9546146863 -1.5396099037 0 -2.2749397969 -1.598209265 0.3372860242 0 -2.624805959 0.3050218963 -1.1144546791 0 -3.8165256436 0.0711434019 -0.526208348 0 -3.7067279091 -1.0929422172 0.3684177984 0 -2.26561714 1.3998881586 -2.0533790149 0 -5.0913712132 0.8414481092 -0.6758582835 0 -5.2038725458 2.0666213526 0.2021285572 0 -4.2573307044 2.5657836198 0.9945208821 0 3.3301088339 -1.3150646673 -0.1318349106 0 1.5964774687 1.200425966 0.3572504791 0 3.245181586 -1.8826432582 2.9354583917 0 1.5210025838 -1.4978522886 3.0368236689 0 2.1481767308 -2.3979996936 1.6472338399 0 3.9398771681 0.6130575086 3.1249712787 0 3.1134775766 1.8096084187 2.1175898687 0 2.2200735967 0.9484188122 3.3746057603 0 4.1216441472 1.6848626949 0.1258405733 0 -1.2791696156 -1.3074847697 -1.5941657948 0 7.2889750573 1.2797430195 -1.0608161923 0 6.3101965816 1.5964938128 -2.485577901 0 5.9763101382 2.470610499 -0.9780113145 0 4.9972008031 -1.7485967674 -1.2378076126 0 5.7024008652 -0.9248868712 -2.6357941975 0 6.6899542573 -1.2380608267 -1.2173888855 0 -1.8186526527 -1.448808264 1.3193133822 0 -2.2466195502 -2.6655886382 0.1127116908 0 -1.4933438869 2.0342635523 -1.6052672472 0 -3.1223855334 2.0252727052 -2.3061527192 0 -1.8367134925 0.9869068432 -2.9733953191 0 -5.22606041 1.1501190675 -1.7194130539 0 -5.9330964738 0.1770596013 -0.4489999072 0 -6.1690492413 2.567286712 0.14873401 0 -4.4375837212 3.458068877 1.5854136083 0 -3.2773365029 2.1072929935 1.0860346341 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4347,-.0113,-.218;.7893,-1.9012,-.35;-4.6144,-1.5844,1.0265;2.641,-.2737,1.6517;3.253,-.3125,.2724;1.7957,.1387,.4367;2.3676,-1.5927,2.3482;2.9996,.8442,2.6131;4.2639,.6582,-.202;.7126,-.7172,-.0781;5.3212,.4007,-.9888;-1.5948,-.7289,-.7226;6.2676,1.5027,-1.3933;5.6806,-.9546,-1.5396;-2.2749,-1.5982,.3373;-2.6248,.305,-1.1145;-3.8165,.0711,-.5262;-3.7067,-1.0929,.3684;-2.2656,1.3999,-2.0534;-5.0914,.8414,-.6759;-5.2039,2.0666,.2021;-4.2573,2.5658,.9945;3.3301,-1.3151,-.1318;1.5965,1.2004,.3573;3.2452,-1.8826,2.9355;1.521,-1.4979,3.0368;2.1482,-2.398,1.6472;3.9399,.6131,3.125;3.1135,1.8096,2.1176;2.2201,.9484,3.3746;4.1216,1.6849,.1258;-1.2792,-1.3075,-1.5942;7.289,1.2797,-1.0608;6.3102,1.5965,-2.4856;5.9763,2.4706,-.978;4.9972,-1.7486,-1.2378;5.7024,-.9249,-2.6358;6.69,-1.2381,-1.2174;-1.8187,-1.4488,1.3193;-2.2466,-2.6656,.1127;-1.4933,2.0343,-1.6053;-3.1224,2.0253,-2.3062;-1.8367,.9869,-2.9734;-5.2261,1.1501,-1.7194;-5.9331,.1771,-.449;-6.169,2.5673,.1487;-4.4376,3.4581,1.5854;-3.2773,2.1073,1.086; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Bioallethrin_S CONF234 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.0840102834 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480099059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255492 0.000000 4.636196 5.585273 0.000000 3.608937 3.175639 7.399356 0.000000 3.732266 2.996910 8.005180 1.509465 0.000000 2.329239 2.406895 6.663841 1.536610 1.534382 0.000000 4.115676 3.141136 7.106040 1.516406 2.594561 2.641784 0.000000 4.532210 4.604673 8.147960 1.517436 2.623127 2.585345 2.531435 0.000000 4.745995 4.318036 9.239212 2.634100 1.479588 2.601868 3.894348 3.091539 0.000000 1.354277 1.217214 5.509024 2.628292 2.596224 1.473357 3.064719 3.861500 3.810365 0.000000 5.821785 5.122964 10.330457 3.822346 2.525189 3.811773 4.881853 4.308111 1.342854 4.828885 0.000000 1.454532 2.682735 3.592999 4.877210 4.966366 3.686760 5.086952 5.891568 6.043125 2.395759 7.012675 0.000000 6.970948 6.533584 11.567440 5.057730 3.893300 5.020733 6.228245 5.212016 2.479430 6.125085 1.507977 8.200489 0.000000 6.327183 5.122179 10.628753 4.459557 3.096674 4.493783 5.147679 5.260105 2.529368 5.184012 1.506450 7.324662 2.530689 0.000000 2.492649 3.154915 2.438969 5.258194 5.675842 4.426812 5.059350 6.242241 6.938164 3.142268 7.965839 1.530251 9.251274 8.199268 0.000000 2.387573 4.136150 3.480315 5.976257 6.070674 4.687659 6.365180 6.768996 6.957803 3.641039 7.947534 1.511083 8.977051 8.411163 2.419142 0.000000 3.396891 5.013434 2.405963 6.823649 7.124804 5.694588 7.019547 7.544034 8.108165 4.618991 9.155316 2.369511 10.222097 9.605992 2.430812 1.349418 0.000000 3.495757 4.624212 1.224194 6.527772 7.003986 5.638970 6.408335 7.332533 8.180594 4.457657 9.250704 2.404792 10.456041 9.580300 1.518645 2.307330 1.472246 0.000000 2.951705 4.809479 4.889694 6.372124 6.228680 4.927960 7.056648 7.057425 6.827281 4.153748 7.725997 2.598575 8.559342 8.303640 3.834574 1.486381 2.550124 3.762460 0.000000 4.756243 6.496940 3.001755 8.151754 8.476963 7.011612 8.408702 8.733901 9.369014 6.039254 10.426552 3.833273 11.400820 10.954810 3.861434 2.562043 1.496996 2.598002 3.192852 0.000000 5.219161 7.208761 3.789100 8.313893 8.785401 7.263964 8.678905 8.637358 9.580439 6.544672 10.722405 4.657822 11.595631 11.429517 4.693389 3.389426 2.537152 3.500277 3.763667 1.511478 0.000000 4.767000 6.872403 4.165675 7.488784 8.075296 6.545259 7.938201 7.631944 8.813687 6.052164 10.018418 4.570827 10.844657 10.843340 4.658398 3.496278 2.954684 3.752525 3.823078 2.541480 1.331537 0.000000 3.985058 2.616695 8.033081 2.177246 1.083788 2.188902 2.674735 3.508052 2.184178 2.685477 2.764471 4.994762 4.261480 2.763456 5.631768 6.249099 7.290507 7.058092 6.509643 8.710214 9.185650 8.596447 0.000000 2.434053 3.282074 6.839516 2.222592 2.244998 1.083120 3.515693 2.680385 2.778785 2.155987 4.040378 3.882381 4.997551 4.992250 4.777094 4.559265 5.599677 5.777859 4.557049 6.776688 6.857049 6.044616 3.093926 0.000000 5.194929 4.101966 8.093618 2.145118 3.091468 3.525772 1.095024 2.756821 4.163796 4.105331 4.992262 6.175633 6.271704 5.178694 6.107630 7.459519 8.103587 7.452675 8.126033 9.484745 9.718760 8.935515 3.120520 4.344042 0.000000 4.077765 3.488369 6.456970 2.161323 3.470831 3.084589 1.095390 2.801988 4.760435 3.311433 5.852427 4.942994 7.152630 6.208166 4.659051 6.137687 6.606523 5.883325 6.974636 7.935983 8.121879 7.353453 3.653310 3.803487 1.769501 0.000000 3.980755 2.466249 6.839608 2.180692 2.731315 2.832809 1.089979 3.488532 4.151644 2.804040 4.984855 4.734157 6.436648 4.971674 4.681836 6.141222 6.811622 6.133388 6.899280 8.264492 8.722030 8.129926 2.394744 3.862266 1.768766 1.770472 0.000000 5.540901 5.321973 9.077931 2.154957 3.076580 3.471255 2.817931 1.095253 3.342997 4.737596 4.344642 6.872981 5.159946 5.219782 7.161343 7.820657 8.589911 8.305395 8.120503 9.801118 9.708966 8.691730 3.833570 3.673799 2.597506 3.211645 3.802679 0.000000 4.621658 5.026055 8.510624 2.186445 2.815532 2.711812 3.490727 1.091078 2.833637 4.119509 4.063063 6.056321 4.729637 5.254169 6.619497 6.755575 7.618194 7.615747 6.819055 8.721252 8.538932 7.494124 3.856219 2.402330 3.784042 3.784212 4.342465 1.769036 0.000000 4.568940 4.903095 7.657637 2.153852 3.504301 3.076877 2.744532 1.094721 4.129559 4.119236 5.381061 5.844161 6.278791 6.304481 5.992977 6.636150 7.240614 6.952071 7.056080 8.359122 8.150458 7.087837 4.318641 3.091409 3.042796 2.566523 3.766630 1.769890 1.766326 0.000000 4.873906 4.918455 9.371172 2.890808 2.182979 2.810213 4.331055 2.855186 1.087060 4.175345 2.080958 6.262925 2.635586 3.488695 7.193021 6.996919 8.126733 8.310142 6.754799 9.286211 9.333639 8.469820 3.113276 2.581607 4.624850 5.036550 4.783197 3.190077 2.235850 3.835726 0.000000 2.070568 2.485734 4.250754 5.193497 5.001462 3.958591 5.377980 6.374855 6.043780 2.571750 6.844602 1.092693 8.055528 6.968950 2.192393 2.154307 3.078851 3.129026 2.917846 4.471474 5.478554 5.529281 4.835692 4.285672 6.427912 5.415096 4.841756 7.293640 6.541311 6.482476 6.409474 0.000000 7.876012 7.271182 12.419825 5.601328 4.538943 5.806966 6.640213 5.664454 3.205501 6.942825 2.156453 9.114330 1.097022 2.794348 10.084928 9.961727 11.183857 11.339216 9.606761 12.394082 12.581154 11.798114 4.823759 5.867004 6.505626 7.601000 6.876564 5.402013 5.274258 6.743627 3.406503 8.966120 0.000000 7.295202 6.875715 11.908029 5.837650 4.538437 5.571858 7.005760 6.125555 3.206662 6.517885 2.156077 8.426440 1.097078 2.792735 9.585367 9.131383 10.426712 10.757190 8.588948 11.568964 11.832944 11.167956 4.785207 5.518849 7.133467 7.937775 7.096374 6.169589 5.608349 7.175713 3.408383 8.174729 1.757352 0.000000 6.916495 6.812694 11.516326 5.056806 4.089707 4.991668 6.371585 4.939835 2.611417 6.219265 2.171190 8.223396 1.092794 3.483531 9.293462 8.870603 10.092631 10.405432 8.380467 11.191025 11.249552 10.422444 4.695714 4.751760 6.459499 7.191478 6.726803 4.942877 4.267960 5.947407 2.296884 8.203392 1.774292 1.774350 0.000000 5.793388 4.303286 9.876135 4.009538 2.717656 4.076248 4.449581 5.053970 2.720931 4.557049 2.187748 6.690296 3.494157 1.090213 7.442282 7.894780 9.027713 8.875146 7.957804 10.430887 10.985955 10.451963 2.047027 4.775549 4.528100 5.515369 4.106352 5.072394 5.240986 6.021685 3.796680 6.301936 3.801894 3.804014 4.339108 0.000000 6.659126 5.506092 10.967457 5.308403 3.851310 5.082713 6.033850 6.163258 3.240224 5.611006 2.148277 7.546402 2.785025 1.096803 8.539938 8.553919 9.800632 9.878524 8.320643 11.111562 11.659748 11.160655 3.471285 5.507620 6.163934 7.070430 5.757334 6.217570 6.064210 7.194497 4.115363 7.069208 3.139772 2.597949 3.788492 1.769229 0.000000 7.298207 6.000862 11.530166 5.055278 3.858647 5.346552 5.614461 5.712028 3.242354 6.107240 2.147382 8.315147 2.778694 1.096772 9.105825 9.442270 10.610272 10.517930 9.373362 11.975694 12.425742 11.798509 3.531702 5.862526 5.433975 6.699543 5.493566 5.463118 5.762079 6.771037 4.116305 7.978328 2.592813 3.128453 3.784288 1.768185 1.756478 0.000000 2.518964 3.129294 2.814352 4.623840 5.301756 4.045076 4.313237 5.490669 6.614439 2.982449 7.728173 2.176671 9.025395 8.040950 1.093113 3.106289 3.115718 2.143752 4.437331 4.465050 5.006602 4.708459 5.351025 4.427993 5.333156 3.755735 4.091972 6.377488 5.964934 5.126620 6.821393 2.966374 9.800964 9.477830 9.022250 7.285918 8.513731 8.881197 0.000000 3.230775 3.164636 2.758732 5.654956 5.983999 4.930442 5.238281 6.789223 7.316625 3.548133 8.239318 2.207575 9.598706 8.276403 1.091116 3.236277 3.219088 2.161138 4.606562 4.584077 5.580963 5.673430 5.743137 5.456671 6.224209 4.910093 4.662681 7.622071 7.264817 6.606993 7.712417 2.386176 10.386066 9.906339 9.756372 7.425477 8.589019 9.147095 1.766238 0.000000 2.688807 4.719534 5.455519 5.746988 5.617871 4.310457 6.609972 6.276727 6.083426 3.843063 7.034643 2.902486 7.782031 7.771973 4.192763 2.124001 3.227287 4.309747 1.095282 3.902872 4.127439 3.831584 6.054312 3.754165 7.642903 6.565907 6.594270 7.342675 5.927305 6.306161 5.886162 3.348623 8.831470 7.865229 7.508634 7.521451 7.848395 8.821844 4.559692 5.060384 0.000000 3.966355 5.877486 5.134501 7.359832 7.263566 5.938790 8.055604 7.941824 7.800830 5.214649 8.698755 3.525116 9.448729 9.325253 4.564598 2.151045 2.732884 4.149464 1.090437 2.817127 3.259720 3.531954 7.584207 5.481036 9.126456 7.907013 7.935580 9.020367 7.648660 7.872261 7.648950 3.874486 10.512046 9.444027 9.205897 9.017269 9.310691 10.397921 5.187770 5.349958 1.773442 0.000000 3.248772 4.703107 5.507007 6.559815 6.174849 5.053915 7.256043 7.390477 6.708630 4.217319 7.451012 2.840501 8.273017 7.895293 4.223207 2.131130 3.278262 4.357802 1.095875 3.986556 4.752630 4.908829 6.330055 4.788068 8.305090 7.319222 6.977618 8.408260 7.148382 7.533666 6.752365 2.734477 9.328553 8.184235 8.199163 7.562911 7.785061 8.985438 4.935624 4.799250 1.756882 1.782237 0.000000 5.153715 6.882589 3.923281 8.676570 8.831799 7.414589 9.040590 9.301918 9.623050 6.438037 10.599027 4.208340 11.503708 11.109369 4.526857 2.801194 2.138858 3.420341 2.989673 1.096552 2.129035 3.210604 9.044643 7.131766 10.130519 8.669279 8.848889 10.381277 9.203554 9.024113 9.543086 4.651177 12.533023 11.570285 11.304268 10.637179 11.161392 12.163340 5.253447 5.176232 3.837696 2.352787 3.617566 0.000000 5.506518 7.036982 2.649325 8.839211 9.227352 7.779431 8.936327 9.466499 10.211287 6.715820 11.269410 4.440292 12.308801 11.719586 4.141490 3.376979 2.120625 2.690315 4.185660 1.096074 2.127482 3.255449 9.387971 7.641453 9.996886 8.397612 8.736825 10.508995 9.544271 9.038204 10.183404 5.017401 13.282071 12.492424 12.139777 11.126624 11.890381 12.725345 4.764350 4.688953 4.949501 3.842526 4.879424 1.749484 0.000000 6.298159 8.284584 4.519304 9.378037 9.853061 8.331705 9.747689 9.649151 10.611931 7.628649 11.747898 5.705051 12.577044 12.476743 5.705348 4.390347 3.495804 4.416850 4.631296 2.195418 1.088615 2.090461 10.265738 7.887661 10.779399 9.165332 9.801827 10.717621 9.519232 9.132599 10.328483 6.477845 13.573474 12.791154 12.197896 12.051327 12.683856 13.479649 6.035331 6.539858 5.022236 3.949988 5.569060 2.527363 2.475105 0.000000 5.595719 7.732249 5.076458 8.002326 8.665189 7.154778 8.508965 7.949842 9.313916 6.835538 10.545486 5.562286 11.282633 11.472390 5.639220 4.529587 4.039298 4.767277 4.711089 3.519587 2.106372 1.085273 9.277327 6.558600 9.453608 7.884954 8.813036 8.980322 7.747203 7.336481 8.861997 6.541850 12.217193 11.642732 10.770116 11.139798 11.825742 12.398848 5.568398 6.668460 4.569050 4.350510 5.801199 4.107336 4.140099 2.419817 0.000000 3.777520 5.887917 3.926861 6.404384 7.011571 5.480160 6.866457 6.582338 7.786425 5.025192 9.008416 3.761128 9.880234 9.824174 3.911032 2.918241 2.652538 3.307697 3.373413 2.827959 2.120020 1.085807 7.540164 5.010748 7.866588 6.310841 7.074518 7.647102 6.480372 6.066471 7.472974 4.778792 10.813915 10.243931 9.488006 9.419984 10.182426 10.763087 3.850719 4.978969 3.229717 3.396715 4.450801 3.547428 3.624251 3.074432 1.849364 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5406,.1301,-.2163;.7596,-1.1448,-1.5472;-4.6673,-1.9625,-.51;2.5224,-1.2597,1.0917;3.1505,-.3417,.0714;1.6745,-.1529,.4458;2.2945,-2.7079,.7039;2.8252,-1.0791,2.5676;4.1267,.7163,.4135;.6324,-.4588,-.5498;5.2021,1.0823,-.3026;-1.6654,-.0826,-1.1137;6.1079,2.1882,.1774;5.6218,.4652,-1.6112;-2.3217,-1.4546,-.9444;-2.7318,.9208,-.74;-3.9195,.3243,-.5068;-3.7729,-1.1354,-.6306;-2.4066,2.3699,-.679;-5.2225,.9643,-.1416;-5.3938,1.2698,1.3288;-4.4769,1.1222,2.2829;3.2723,-.8045,-.901;1.4337,.678,1.0976;3.1766,-3.2991,.9714;1.4373,-3.1226,1.2452;2.1154,-2.8314,-.3642;3.7683,-1.5747,2.8216;2.9056,-.0307,2.859;2.0338,-1.5348,3.1713;3.9398,1.2471,1.3435;-1.3172,.0881,-2.1352;7.1337,1.8218,.3076;6.1587,2.9971,-.5621;5.7734,2.6134,1.1269;4.9675,-.3386,-1.9495;5.6543,1.2291,-2.3976;6.6381,.061,-1.5299;-1.8826,-1.9988,-.1042;-2.248,-2.0878,-1.83;-1.6654,2.5509,.1068;-3.2849,2.9822,-.4729;-1.9513,2.6977,-1.6204;-5.3581,1.8945,-.7062;-6.0393,.3031,-.453;-6.3777,1.6531,1.5937;-4.6993,1.3754,3.3146;-3.4803,.7445,2.0751; 0.5377508 0.1124758 0.1085414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271680717 -965.649271681 1 9.613158499737e+02 -5.793375643619e+03 2.093373181024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0185 308.53 0.0007 0.000 80 83 0.27382 81 83 0.63334 -965.501593391 2 Singlet-A 4.1727 297.13 0.0183 0.000 82 83 0.70671 3 Singlet-A 4.7659 260.15 0.0051 0.000 79 83 0.19862 80 83 0.61160 81 83 -0.29144 4 Singlet-A 5.0466 245.68 0.2054 0.000 82 84 0.69513 5 Singlet-A 5.3114 233.43 0.3314 0.000 77 83 -0.13787 79 83 0.64739 80 83 -0.19576 6 Singlet-A 5.5006 225.40 0.0247 0.000 78 83 0.68584 7 Singlet-A 5.5835 222.06 0.0223 0.000 82 85 -0.34680 82 86 0.45273 82 87 0.38064 82 89 0.10104 8 Singlet-A 5.7449 215.82 0.0425 0.000 77 83 0.42096 77 84 0.39252 78 84 -0.17198 79 84 -0.27351 81 84 -0.14975 9 Singlet-A 5.7845 214.34 0.0383 0.000 77 83 0.53602 77 84 -0.29351 78 84 0.15149 79 84 0.23146 81 84 0.13052 10 Singlet-A 5.8760 211.00 0.0340 0.000 82 85 0.56994 82 86 0.12627 82 87 0.29644 82 88 -0.20851 82 89 0.10463 PT32334.500S 2024-10-11T01:26:16.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 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0.11985 0.12486 0.12694 0.13132 0.13192 0.13279 0.13645 0.13756 0.13875 0.14140 0.14573 0.14607 0.14970 0.15419 0.15676 0.16169 0.16373 0.16980 0.17150 0.17611 0.17973 0.18056 0.18606 0.18620 0.18700 0.19442 0.19636 0.19852 0.19880 0.20023 0.20307 0.20619 0.20862 0.21133 0.21527 0.21721 0.21769 0.22041 0.22198 0.22413 0.22831 0.23217 0.23482 0.23742 0.23900 0.24210 0.24421 0.24611 0.24969 0.25206 0.25323 0.25627 0.25967 0.26172 0.26576 0.26909 0.27036 0.27326 0.27658 0.27878 0.28225 0.28422 0.28493 0.28806 0.29437 0.29628 0.30090 0.30432 0.30797 0.30931 0.31108 0.31783 0.31941 0.32186 0.32938 0.33001 0.33488 0.33815 0.34445 0.35308 0.35509 0.35761 0.35955 0.36584 0.36851 0.37238 0.37711 0.38205 0.38973 0.39407 0.39985 0.40319 0.40487 0.41239 0.42483 0.42918 0.43549 0.43631 0.44319 0.45095 0.46125 0.46403 0.46698 0.47432 0.48089 0.48357 0.49379 0.50328 0.50731 0.51165 0.52134 0.52862 0.53067 0.53360 0.54591 0.54880 0.55092 0.55856 0.56479 0.56981 0.57369 0.57914 0.58332 0.59104 0.59601 0.60219 0.60961 0.61206 0.61898 0.62407 0.62923 0.63033 0.63440 0.63727 0.64233 0.64865 0.65523 0.65753 0.66007 0.66632 0.66800 0.67064 0.67411 0.67895 0.68146 0.68752 0.69158 0.69401 0.69713 0.70214 0.70283 0.70689 0.71611 0.71949 0.72212 0.72335 0.73096 0.73508 0.73725 0.73926 0.74393 0.74802 0.75081 0.75143 0.75757 0.76322 0.76655 0.77287 0.77722 0.79351 0.79647 0.80564 0.80862 0.81276 0.82121 0.82983 0.83482 0.84016 0.84640 0.85230 0.86233 0.87862 0.88197 0.89249 0.89589 0.91421 0.92516 0.93739 0.94666 0.94802 0.95370 0.96993 0.98581 0.98820 1.00431 1.01071 1.01954 1.03379 1.04299 1.05342 1.07396 1.09084 1.09382 1.09671 1.10289 1.11171 1.13316 1.14135 1.14864 1.15448 1.16195 1.16832 1.16966 1.18197 1.18716 1.21139 1.22229 1.23984 1.25326 1.26159 1.27941 1.28065 1.30257 1.32240 1.32386 1.33418 1.34081 1.35533 1.36398 1.37528 1.39642 1.40506 1.40895 1.41518 1.42272 1.43365 1.43968 1.44979 1.46015 1.46202 1.46713 1.46798 1.47251 1.47714 1.47756 1.48292 1.49846 1.50218 1.50466 1.51317 1.51919 1.52514 1.52986 1.53281 1.54678 1.55697 1.56643 1.57719 1.58027 1.58585 1.58813 1.59436 1.59844 1.61235 1.62003 1.62146 1.62977 1.63586 1.64326 1.64765 1.65254 1.65655 1.66389 1.67332 1.67830 1.68263 1.69191 1.69584 1.70278 1.70327 1.71665 1.72026 1.72237 1.72872 1.73711 1.74357 1.75021 1.76017 1.76294 1.76782 1.77166 1.78417 1.78648 1.79982 1.81184 1.81712 1.82675 1.83137 1.83308 1.85142 1.85846 1.86034 1.87444 1.88110 1.89088 1.90153 1.90233 1.91088 1.92249 1.92715 1.94237 1.95350 1.96434 1.97381 1.98180 2.00635 2.01093 2.02026 2.02355 2.04335 2.04600 2.05310 2.06449 2.08092 2.08719 2.09440 2.11113 2.11261 2.12069 2.12891 2.14428 2.15050 2.15522 2.17259 2.17818 2.18056 2.18991 2.19692 2.21252 2.22037 2.23539 2.23957 2.25535 2.27919 2.29279 2.30011 2.31162 2.32404 2.34766 2.34985 2.37020 2.38113 2.39373 2.40117 2.42108 2.43227 2.43961 2.44961 2.45865 2.46894 2.47305 2.48399 2.48867 2.50321 2.50979 2.51486 2.52077 2.53068 2.53878 2.54018 2.54921 2.55236 2.55648 2.56077 2.56630 2.57573 2.57886 2.59073 2.59436 2.60760 2.61127 2.61971 2.63369 2.63745 2.64803 2.65724 2.66685 2.67040 2.67429 2.68231 2.69354 2.70836 2.72733 2.73125 2.73567 2.74464 2.75673 2.75982 2.77189 2.77515 2.78203 2.78463 2.79692 2.82393 2.82912 2.84155 2.85595 2.85663 2.87210 2.88257 2.88535 2.89062 2.89553 2.90432 2.92231 2.92657 2.94180 2.94872 2.95370 2.96912 2.98011 2.98152 3.00543 3.01764 3.04906 3.06030 3.07478 3.07856 3.09030 3.11074 3.12448 3.12871 3.14054 3.16592 3.17060 3.17300 3.19476 3.20801 3.22269 3.23323 3.24694 3.26474 3.29743 3.31346 3.34057 3.35556 3.36182 3.37454 3.45128 3.49710 3.53032 3.55225 3.58550 3.62558 3.65801 3.67193 3.68531 3.70004 3.76702 3.76766 3.78592 3.80064 3.80777 3.81573 3.82832 3.83402 3.83968 3.84351 3.85211 3.85532 3.86924 3.88785 3.92795 3.98997 4.04982 4.08072 4.14903 4.19821 4.21115 4.26792 4.28123 4.30328 4.31465 4.40677 4.44955 4.53785 4.57327 4.59723 5.07919 5.09325 5.11748 5.22054 5.29877 5.40438 5.66327 5.73933 5.89634 23.65226 23.69731 23.77737 23.80751 23.83236 23.87023 23.88037 23.89153 23.91269 23.93966 23.95297 23.97513 23.98620 23.99476 23.99768 24.01682 24.20350 24.24812 24.27413 49.93377 50.02262 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.105044 -0.320471 -0.415091 0.267395 0.540687 -0.095556 -0.584992 -0.584696 -0.180419 -0.452299 0.150156 -0.483273 -0.642974 -0.770437 -0.092465 0.123429 1.118256 -0.215550 -0.582592 -0.887901 0.045279 -0.491915 0.165794 0.184499 0.159889 0.155898 0.158801 0.159481 0.149230 0.161258 0.129693 0.227138 0.158497 0.156252 0.147990 0.150830 0.160733 0.161676 0.235556 0.220488 0.195359 0.175205 0.186700 0.189718 0.185489 0.160494 0.156275 0.157442 -0.00000 3.8473 5.3535 1.0297 6.6724 -141.3224 -138.0815 -132.5882 -20.4692 4.5142 -5.7233 -3.9917 -0.7508 4.7425 -20.4692 4.5142 -5.7233 137.2820 14.4292 -0.4002 31.8501 128.8277 -13.2733 -5.3645 7.4471 0.9104 3.0537 -11450.6652 -1766.7819 -1260.1605 -551.4370 -122.1824 -86.2353 -31.2665 12.7477 6.0009 -2333.8484 -2096.9441 -493.2766 -32.7478 13.5356 4.9911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON24 APULGAR 2024-10-11T00:00:00.000 0 Electronic spectrum Bioallethrin_S CONF234 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492717 RMSD=3.655e-09 PG=C01 [X(C19H26O3)] 0 -0.4346522591 -0.0112846882 -0.2179720252 0 0.7892590421 -1.9012197025 -0.3499982306 0 -4.6144479267 -1.5844318439 1.0265462314 0 2.6410092164 -0.2737324236 1.6517485553 0 3.2529747211 -0.3124651178 0.2724429483 0 1.7956599154 0.1387447834 0.4366689626 0 2.3675932751 -1.592690468 2.3482249559 0 2.999599384 0.844229074 2.6130951671 0 4.2638563834 0.658214319 -0.2019835413 0 0.7125697718 -0.7172461816 -0.0780888235 0 5.3211588485 0.4006524558 -0.9887687965 0 -1.5948296353 -0.7289002179 -0.7226294463 0 6.2676186772 1.5027075872 -1.393345511 0 5.6806272741 -0.9546146863 -1.5396099037 0 -2.2749397969 -1.598209265 0.3372860242 0 -2.624805959 0.3050218963 -1.1144546791 0 -3.8165256436 0.0711434019 -0.526208348 0 -3.7067279091 -1.0929422172 0.3684177984 0 -2.26561714 1.3998881586 -2.0533790149 0 -5.0913712132 0.8414481092 -0.6758582835 0 -5.2038725458 2.0666213526 0.2021285572 0 -4.2573307044 2.5657836198 0.9945208821 0 3.3301088339 -1.3150646673 -0.1318349106 0 1.5964774687 1.200425966 0.3572504791 0 3.245181586 -1.8826432582 2.9354583917 0 1.5210025838 -1.4978522886 3.0368236689 0 2.1481767308 -2.3979996936 1.6472338399 0 3.9398771681 0.6130575086 3.1249712787 0 3.1134775766 1.8096084187 2.1175898687 0 2.2200735967 0.9484188122 3.3746057603 0 4.1216441472 1.6848626949 0.1258405733 0 -1.2791696156 -1.3074847697 -1.5941657948 0 7.2889750573 1.2797430195 -1.0608161923 0 6.3101965816 1.5964938128 -2.485577901 0 5.9763101382 2.470610499 -0.9780113145 0 4.9972008031 -1.7485967674 -1.2378076126 0 5.7024008652 -0.9248868712 -2.6357941975 0 6.6899542573 -1.2380608267 -1.2173888855 0 -1.8186526527 -1.448808264 1.3193133822 0 -2.2466195502 -2.6655886382 0.1127116908 0 -1.4933438869 2.0342635523 -1.6052672472 0 -3.1223855334 2.0252727052 -2.3061527192 0 -1.8367134925 0.9869068432 -2.9733953191 0 -5.22606041 1.1501190675 -1.7194130539 0 -5.9330964738 0.1770596013 -0.4489999072 0 -6.1690492413 2.567286712 0.14873401 0 -4.4375837212 3.458068877 1.5854136083 0 -3.2773365029 2.1072929935 1.0860346341 Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4347,-.0113,-.218;.7893,-1.9012,-.35;-4.6144,-1.5844,1.0265;2.641,-.2737,1.6517;3.253,-.3125,.2724;1.7957,.1387,.4367;2.3676,-1.5927,2.3482;2.9996,.8442,2.6131;4.2639,.6582,-.202;.7126,-.7172,-.0781;5.3212,.4007,-.9888;-1.5948,-.7289,-.7226;6.2676,1.5027,-1.3933;5.6806,-.9546,-1.5396;-2.2749,-1.5982,.3373;-2.6248,.305,-1.1145;-3.8165,.0711,-.5262;-3.7067,-1.0929,.3684;-2.2656,1.3999,-2.0534;-5.0914,.8414,-.6759;-5.2039,2.0666,.2021;-4.2573,2.5658,.9945;3.3301,-1.3151,-.1318;1.5965,1.2004,.3573;3.2452,-1.8826,2.9355;1.521,-1.4979,3.0368;2.1482,-2.398,1.6472;3.9399,.6131,3.125;3.1135,1.8096,2.1176;2.2201,.9484,3.3746;4.1216,1.6849,.1258;-1.2792,-1.3075,-1.5942;7.289,1.2797,-1.0608;6.3102,1.5965,-2.4856;5.9763,2.4706,-.978;4.9972,-1.7486,-1.2378;5.7024,-.9249,-2.6358;6.69,-1.2381,-1.2174;-1.8187,-1.4488,1.3193;-2.2466,-2.6656,.1127;-1.4933,2.0343,-1.6053;-3.1224,2.0253,-2.3062;-1.8367,.9869,-2.9734;-5.2261,1.1501,-1.7194;-5.9331,.1771,-.449;-6.169,2.5673,.1487;-4.4376,3.4581,1.5854;-3.2773,2.1073,1.086; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bioallethrin_S CONF234 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 82 82 1773.0840102834 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480099059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255492 0.000000 4.636196 5.585273 0.000000 3.608937 3.175639 7.399356 0.000000 3.732266 2.996910 8.005180 1.509465 0.000000 2.329239 2.406895 6.663841 1.536610 1.534382 0.000000 4.115676 3.141136 7.106040 1.516406 2.594561 2.641784 0.000000 4.532210 4.604673 8.147960 1.517436 2.623127 2.585345 2.531435 0.000000 4.745995 4.318036 9.239212 2.634100 1.479588 2.601868 3.894348 3.091539 0.000000 1.354277 1.217214 5.509024 2.628292 2.596224 1.473357 3.064719 3.861500 3.810365 0.000000 5.821785 5.122964 10.330457 3.822346 2.525189 3.811773 4.881853 4.308111 1.342854 4.828885 0.000000 1.454532 2.682735 3.592999 4.877210 4.966366 3.686760 5.086952 5.891568 6.043125 2.395759 7.012675 0.000000 6.970948 6.533584 11.567440 5.057730 3.893300 5.020733 6.228245 5.212016 2.479430 6.125085 1.507977 8.200489 0.000000 6.327183 5.122179 10.628753 4.459557 3.096674 4.493783 5.147679 5.260105 2.529368 5.184012 1.506450 7.324662 2.530689 0.000000 2.492649 3.154915 2.438969 5.258194 5.675842 4.426812 5.059350 6.242241 6.938164 3.142268 7.965839 1.530251 9.251274 8.199268 0.000000 2.387573 4.136150 3.480315 5.976257 6.070674 4.687659 6.365180 6.768996 6.957803 3.641039 7.947534 1.511083 8.977051 8.411163 2.419142 0.000000 3.396891 5.013434 2.405963 6.823649 7.124804 5.694588 7.019547 7.544034 8.108165 4.618991 9.155316 2.369511 10.222097 9.605992 2.430812 1.349418 0.000000 3.495757 4.624212 1.224194 6.527772 7.003986 5.638970 6.408335 7.332533 8.180594 4.457657 9.250704 2.404792 10.456041 9.580300 1.518645 2.307330 1.472246 0.000000 2.951705 4.809479 4.889694 6.372124 6.228680 4.927960 7.056648 7.057425 6.827281 4.153748 7.725997 2.598575 8.559342 8.303640 3.834574 1.486381 2.550124 3.762460 0.000000 4.756243 6.496940 3.001755 8.151754 8.476963 7.011612 8.408702 8.733901 9.369014 6.039254 10.426552 3.833273 11.400820 10.954810 3.861434 2.562043 1.496996 2.598002 3.192852 0.000000 5.219161 7.208761 3.789100 8.313893 8.785401 7.263964 8.678905 8.637358 9.580439 6.544672 10.722405 4.657822 11.595631 11.429517 4.693389 3.389426 2.537152 3.500277 3.763667 1.511478 0.000000 4.767000 6.872403 4.165675 7.488784 8.075296 6.545259 7.938201 7.631944 8.813687 6.052164 10.018418 4.570827 10.844657 10.843340 4.658398 3.496278 2.954684 3.752525 3.823078 2.541480 1.331537 0.000000 3.985058 2.616695 8.033081 2.177246 1.083788 2.188902 2.674735 3.508052 2.184178 2.685477 2.764471 4.994762 4.261480 2.763456 5.631768 6.249099 7.290507 7.058092 6.509643 8.710214 9.185650 8.596447 0.000000 2.434053 3.282074 6.839516 2.222592 2.244998 1.083120 3.515693 2.680385 2.778785 2.155987 4.040378 3.882381 4.997551 4.992250 4.777094 4.559265 5.599677 5.777859 4.557049 6.776688 6.857049 6.044616 3.093926 0.000000 5.194929 4.101966 8.093618 2.145118 3.091468 3.525772 1.095024 2.756821 4.163796 4.105331 4.992262 6.175633 6.271704 5.178694 6.107630 7.459519 8.103587 7.452675 8.126033 9.484745 9.718760 8.935515 3.120520 4.344042 0.000000 4.077765 3.488369 6.456970 2.161323 3.470831 3.084589 1.095390 2.801988 4.760435 3.311433 5.852427 4.942994 7.152630 6.208166 4.659051 6.137687 6.606523 5.883325 6.974636 7.935983 8.121879 7.353453 3.653310 3.803487 1.769501 0.000000 3.980755 2.466249 6.839608 2.180692 2.731315 2.832809 1.089979 3.488532 4.151644 2.804040 4.984855 4.734157 6.436648 4.971674 4.681836 6.141222 6.811622 6.133388 6.899280 8.264492 8.722030 8.129926 2.394744 3.862266 1.768766 1.770472 0.000000 5.540901 5.321973 9.077931 2.154957 3.076580 3.471255 2.817931 1.095253 3.342997 4.737596 4.344642 6.872981 5.159946 5.219782 7.161343 7.820657 8.589911 8.305395 8.120503 9.801118 9.708966 8.691730 3.833570 3.673799 2.597506 3.211645 3.802679 0.000000 4.621658 5.026055 8.510624 2.186445 2.815532 2.711812 3.490727 1.091078 2.833637 4.119509 4.063063 6.056321 4.729637 5.254169 6.619497 6.755575 7.618194 7.615747 6.819055 8.721252 8.538932 7.494124 3.856219 2.402330 3.784042 3.784212 4.342465 1.769036 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11.183857 11.339216 9.606761 12.394082 12.581154 11.798114 4.823759 5.867004 6.505626 7.601000 6.876564 5.402013 5.274258 6.743627 3.406503 8.966120 0.000000 7.295202 6.875715 11.908029 5.837650 4.538437 5.571858 7.005760 6.125555 3.206662 6.517885 2.156077 8.426440 1.097078 2.792735 9.585367 9.131383 10.426712 10.757190 8.588948 11.568964 11.832944 11.167956 4.785207 5.518849 7.133467 7.937775 7.096374 6.169589 5.608349 7.175713 3.408383 8.174729 1.757352 0.000000 6.916495 6.812694 11.516326 5.056806 4.089707 4.991668 6.371585 4.939835 2.611417 6.219265 2.171190 8.223396 1.092794 3.483531 9.293462 8.870603 10.092631 10.405432 8.380467 11.191025 11.249552 10.422444 4.695714 4.751760 6.459499 7.191478 6.726803 4.942877 4.267960 5.947407 2.296884 8.203392 1.774292 1.774350 0.000000 5.793388 4.303286 9.876135 4.009538 2.717656 4.076248 4.449581 5.053970 2.720931 4.557049 2.187748 6.690296 3.494157 1.090213 7.442282 7.894780 9.027713 8.875146 7.957804 10.430887 10.985955 10.451963 2.047027 4.775549 4.528100 5.515369 4.106352 5.072394 5.240986 6.021685 3.796680 6.301936 3.801894 3.804014 4.339108 0.000000 6.659126 5.506092 10.967457 5.308403 3.851310 5.082713 6.033850 6.163258 3.240224 5.611006 2.148277 7.546402 2.785025 1.096803 8.539938 8.553919 9.800632 9.878524 8.320643 11.111562 11.659748 11.160655 3.471285 5.507620 6.163934 7.070430 5.757334 6.217570 6.064210 7.194497 4.115363 7.069208 3.139772 2.597949 3.788492 1.769229 0.000000 7.298207 6.000862 11.530166 5.055278 3.858647 5.346552 5.614461 5.712028 3.242354 6.107240 2.147382 8.315147 2.778694 1.096772 9.105825 9.442270 10.610272 10.517930 9.373362 11.975694 12.425742 11.798509 3.531702 5.862526 5.433975 6.699543 5.493566 5.463118 5.762079 6.771037 4.116305 7.978328 2.592813 3.128453 3.784288 1.768185 1.756478 0.000000 2.518964 3.129294 2.814352 4.623840 5.301756 4.045076 4.313237 5.490669 6.614439 2.982449 7.728173 2.176671 9.025395 8.040950 1.093113 3.106289 3.115718 2.143752 4.437331 4.465050 5.006602 4.708459 5.351025 4.427993 5.333156 3.755735 4.091972 6.377488 5.964934 5.126620 6.821393 2.966374 9.800964 9.477830 9.022250 7.285918 8.513731 8.881197 0.000000 3.230775 3.164636 2.758732 5.654956 5.983999 4.930442 5.238281 6.789223 7.316625 3.548133 8.239318 2.207575 9.598706 8.276403 1.091116 3.236277 3.219088 2.161138 4.606562 4.584077 5.580963 5.673430 5.743137 5.456671 6.224209 4.910093 4.662681 7.622071 7.264817 6.606993 7.712417 2.386176 10.386066 9.906339 9.756372 7.425477 8.589019 9.147095 1.766238 0.000000 2.688807 4.719534 5.455519 5.746988 5.617871 4.310457 6.609972 6.276727 6.083426 3.843063 7.034643 2.902486 7.782031 7.771973 4.192763 2.124001 3.227287 4.309747 1.095282 3.902872 4.127439 3.831584 6.054312 3.754165 7.642903 6.565907 6.594270 7.342675 5.927305 6.306161 5.886162 3.348623 8.831470 7.865229 7.508634 7.521451 7.848395 8.821844 4.559692 5.060384 0.000000 3.966355 5.877486 5.134501 7.359832 7.263566 5.938790 8.055604 7.941824 7.800830 5.214649 8.698755 3.525116 9.448729 9.325253 4.564598 2.151045 2.732884 4.149464 1.090437 2.817127 3.259720 3.531954 7.584207 5.481036 9.126456 7.907013 7.935580 9.020367 7.648660 7.872261 7.648950 3.874486 10.512046 9.444027 9.205897 9.017269 9.310691 10.397921 5.187770 5.349958 1.773442 0.000000 3.248772 4.703107 5.507007 6.559815 6.174849 5.053915 7.256043 7.390477 6.708630 4.217319 7.451012 2.840501 8.273017 7.895293 4.223207 2.131130 3.278262 4.357802 1.095875 3.986556 4.752630 4.908829 6.330055 4.788068 8.305090 7.319222 6.977618 8.408260 7.148382 7.533666 6.752365 2.734477 9.328553 8.184235 8.199163 7.562911 7.785061 8.985438 4.935624 4.799250 1.756882 1.782237 0.000000 5.153715 6.882589 3.923281 8.676570 8.831799 7.414589 9.040590 9.301918 9.623050 6.438037 10.599027 4.208340 11.503708 11.109369 4.526857 2.801194 2.138858 3.420341 2.989673 1.096552 2.129035 3.210604 9.044643 7.131766 10.130519 8.669279 8.848889 10.381277 9.203554 9.024113 9.543086 4.651177 12.533023 11.570285 11.304268 10.637179 11.161392 12.163340 5.253447 5.176232 3.837696 2.352787 3.617566 0.000000 5.506518 7.036982 2.649325 8.839211 9.227352 7.779431 8.936327 9.466499 10.211287 6.715820 11.269410 4.440292 12.308801 11.719586 4.141490 3.376979 2.120625 2.690315 4.185660 1.096074 2.127482 3.255449 9.387971 7.641453 9.996886 8.397612 8.736825 10.508995 9.544271 9.038204 10.183404 5.017401 13.282071 12.492424 12.139777 11.126624 11.890381 12.725345 4.764350 4.688953 4.949501 3.842526 4.879424 1.749484 0.000000 6.298159 8.284584 4.519304 9.378037 9.853061 8.331705 9.747689 9.649151 10.611931 7.628649 11.747898 5.705051 12.577044 12.476743 5.705348 4.390347 3.495804 4.416850 4.631296 2.195418 1.088615 2.090461 10.265738 7.887661 10.779399 9.165332 9.801827 10.717621 9.519232 9.132599 10.328483 6.477845 13.573474 12.791154 12.197896 12.051327 12.683856 13.479649 6.035331 6.539858 5.022236 3.949988 5.569060 2.527363 2.475105 0.000000 5.595719 7.732249 5.076458 8.002326 8.665189 7.154778 8.508965 7.949842 9.313916 6.835538 10.545486 5.562286 11.282633 11.472390 5.639220 4.529587 4.039298 4.767277 4.711089 3.519587 2.106372 1.085273 9.277327 6.558600 9.453608 7.884954 8.813036 8.980322 7.747203 7.336481 8.861997 6.541850 12.217193 11.642732 10.770116 11.139798 11.825742 12.398848 5.568398 6.668460 4.569050 4.350510 5.801199 4.107336 4.140099 2.419817 0.000000 3.777520 5.887917 3.926861 6.404384 7.011571 5.480160 6.866457 6.582338 7.786425 5.025192 9.008416 3.761128 9.880234 9.824174 3.911032 2.918241 2.652538 3.307697 3.373413 2.827959 2.120020 1.085807 7.540164 5.010748 7.866588 6.310841 7.074518 7.647102 6.480372 6.066471 7.472974 4.778792 10.813915 10.243931 9.488006 9.419984 10.182426 10.763087 3.850719 4.978969 3.229717 3.396715 4.450801 3.547428 3.624251 3.074432 1.849364 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5406,.1301,-.2163;.7596,-1.1448,-1.5472;-4.6673,-1.9625,-.51;2.5224,-1.2597,1.0917;3.1505,-.3417,.0714;1.6745,-.1529,.4458;2.2945,-2.7079,.7039;2.8252,-1.0791,2.5676;4.1267,.7163,.4135;.6324,-.4588,-.5498;5.2021,1.0823,-.3026;-1.6654,-.0826,-1.1137;6.1079,2.1882,.1774;5.6218,.4652,-1.6112;-2.3217,-1.4546,-.9444;-2.7318,.9208,-.74;-3.9195,.3243,-.5068;-3.7729,-1.1354,-.6306;-2.4066,2.3699,-.679;-5.2225,.9643,-.1416;-5.3938,1.2698,1.3288;-4.4769,1.1222,2.2829;3.2723,-.8045,-.901;1.4337,.678,1.0976;3.1766,-3.2991,.9714;1.4373,-3.1226,1.2452;2.1154,-2.8314,-.3642;3.7683,-1.5747,2.8216;2.9056,-.0307,2.859;2.0338,-1.5348,3.1713;3.9398,1.2471,1.3435;-1.3172,.0881,-2.1352;7.1337,1.8218,.3076;6.1587,2.9971,-.5621;5.7734,2.6134,1.1269;4.9675,-.3386,-1.9495;5.6543,1.2291,-2.3976;6.6381,.061,-1.5299;-1.8826,-1.9988,-.1042;-2.248,-2.0878,-1.83;-1.6654,2.5509,.1068;-3.2849,2.9822,-.4729;-1.9513,2.6977,-1.6204;-5.3581,1.8945,-.7062;-6.0393,.3031,-.453;-6.3777,1.6531,1.5937;-4.6993,1.3754,3.3146;-3.4803,.7445,2.0751; 0.5377508 0.1124758 0.1085414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1092 RedAO= T EigKep= 1.00D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 3.43D-07 NBFU= 1091 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1170 1170 1170 1170 1170 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.656032287499 -965.712073122704 -0.056040835205 -965.712119774390 -0.000046651686 -965.712283980022 -0.000164205632 -965.712305628262 -0.000021648239 -965.712309238844 -0.000003610583 -965.712309380101 -0.000000141256 -965.712309414372 -0.000000034271 -965.712309415130 -0.000000000759 -965.712309415085 0.000000000045 -965.712309415202 -0.000000000117 -965.712309415 11 9.610665914585e+02 -5.793432549075e+03 2.093616307261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT28014.800S 2024-10-11T03:16:43.000 -19.17384 -19.11703 -19.11681 -10.30697 -10.26138 -10.24214 -10.20626 -10.19808 -10.18607 -10.18443 -10.18310 -10.17769 -10.17737 -10.17577 -10.17564 -10.16903 -10.16092 -10.15880 -10.15704 -10.15557 -10.15532 -10.15414 -1.11056 -1.04429 -1.02455 -0.88346 -0.87014 -0.80601 -0.80124 -0.75964 -0.74531 -0.73246 -0.70872 -0.69018 -0.68651 -0.67930 -0.67222 -0.62955 -0.57641 -0.56521 -0.56042 -0.55121 -0.53501 -0.51089 -0.50063 -0.49076 -0.47916 -0.47348 -0.46603 -0.46230 -0.46080 -0.44815 -0.44236 -0.42993 -0.42696 -0.42546 -0.41601 -0.41395 -0.40618 -0.40048 -0.39700 -0.39208 -0.38914 -0.38389 -0.38116 -0.37925 -0.37668 -0.36857 -0.36341 -0.36150 -0.35623 -0.35164 -0.34097 -0.32757 -0.31992 -0.31832 -0.29387 -0.28172 -0.26917 -0.26473 -0.26068 -0.22751 -0.05925 -0.01517 -0.00026 0.00254 0.00915 0.01336 0.01699 0.01945 0.02275 0.02805 0.03087 0.03656 0.04094 0.04193 0.04405 0.04882 0.05087 0.05274 0.05601 0.05959 0.06166 0.06404 0.06843 0.07303 0.07411 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0.43905 0.44503 0.44750 0.45132 0.45649 0.45937 0.46079 0.46492 0.46746 0.47166 0.47429 0.47691 0.48190 0.48544 0.49121 0.49687 0.49915 0.50678 0.50861 0.51091 0.51688 0.52484 0.52601 0.52936 0.53144 0.53443 0.54146 0.54234 0.54831 0.54912 0.55587 0.55783 0.56467 0.56577 0.56802 0.57165 0.57221 0.57508 0.58232 0.58424 0.58826 0.59223 0.59591 0.59718 0.59877 0.60438 0.60500 0.60791 0.61320 0.61676 0.61937 0.62312 0.62591 0.62951 0.62959 0.63525 0.63939 0.64236 0.64676 0.65128 0.65362 0.65636 0.65978 0.66265 0.66545 0.66920 0.67298 0.67629 0.67789 0.67940 0.68410 0.69041 0.69288 0.69608 0.70028 0.70512 0.70861 0.71495 0.71607 0.71911 0.72524 0.72988 0.73300 0.73845 0.74328 0.74877 0.75177 0.75497 0.75935 0.76230 0.76546 0.76949 0.77080 0.77408 0.77822 0.78742 0.79377 0.79507 0.80238 0.80479 0.81150 0.81898 0.82043 0.82317 0.83158 0.83995 0.84027 0.84638 0.85079 0.85388 0.85961 0.86117 0.86919 0.87384 0.88325 0.88660 0.89025 0.89987 0.90205 0.90772 0.91008 0.91705 0.92092 0.92266 0.93007 0.93664 0.93983 0.94423 0.95386 0.97036 0.97404 0.98190 0.98271 0.99027 0.99521 1.00046 1.00552 1.00664 1.01246 1.01636 1.02164 1.02881 1.03029 1.03454 1.04044 1.04632 1.04852 1.05277 1.06184 1.06726 1.07340 1.07611 1.08019 1.08380 1.08735 1.09273 1.09739 1.10541 1.11054 1.12061 1.12315 1.12509 1.12651 1.12931 1.13045 1.13552 1.13927 1.14392 1.14554 1.14840 1.15235 1.15708 1.15954 1.16019 1.16695 1.18067 1.18215 1.18299 1.18541 1.18809 1.19634 1.19725 1.20383 1.21246 1.21952 1.22252 1.22367 1.22940 1.23193 1.23647 1.24265 1.24371 1.24942 1.25385 1.26033 1.26536 1.26653 1.27232 1.27537 1.28060 1.28422 1.28922 1.28983 1.29790 1.29861 1.30678 1.30954 1.31560 1.31703 1.32239 1.33087 1.33484 1.34077 1.34396 1.34820 1.35312 1.35797 1.36163 1.36292 1.36903 1.37027 1.37354 1.37487 1.38400 1.39071 1.39104 1.39205 1.39905 1.40402 1.40437 1.41038 1.41791 1.42269 1.42590 1.42941 1.44238 1.44501 1.44744 1.45596 1.45741 1.46446 1.46657 1.47407 1.47550 1.47955 1.48540 1.48744 1.49604 1.50519 1.50736 1.51297 1.52406 1.52631 1.52883 1.53407 1.53807 1.54370 1.54912 1.55066 1.55596 1.56668 1.57159 1.57559 1.57782 1.59023 1.59395 1.59594 1.60325 1.60831 1.61367 1.61976 1.62791 1.63366 1.64186 1.65058 1.65315 1.65763 1.66600 1.66817 1.68060 1.68136 1.69232 1.69313 1.69963 1.71132 1.71757 1.72630 1.73574 1.74101 1.74671 1.75692 1.75909 1.76901 1.77767 1.78414 1.78881 1.79800 1.82223 1.82727 1.83319 1.84561 1.85013 1.85245 1.86211 1.86930 1.87954 1.88726 1.89069 1.89861 1.90353 1.91342 1.92132 1.93388 1.93812 1.94621 1.95242 1.96195 1.97025 1.97738 1.98942 1.99273 1.99710 2.00584 2.01256 2.01459 2.02815 2.03335 2.03557 2.04994 2.05593 2.06386 2.08523 2.09283 2.09751 2.10140 2.11456 2.12751 2.13593 2.14104 2.15213 2.15612 2.16903 2.17769 2.18356 2.19232 2.19427 2.20386 2.21530 2.22146 2.23012 2.23447 2.24045 2.24674 2.26928 2.27390 2.28406 2.28669 2.29437 2.30596 2.32189 2.32802 2.34033 2.34311 2.37129 2.38002 2.38571 2.39210 2.39777 2.41288 2.42818 2.43075 2.44064 2.46400 2.46929 2.48467 2.50419 2.50911 2.52933 2.53547 2.54086 2.55452 2.59181 2.59721 2.60647 2.61389 2.64413 2.65812 2.67619 2.69040 2.70197 2.70674 2.71720 2.75129 2.77205 2.78669 2.79579 2.80253 2.80941 2.81659 2.82464 2.82849 2.83596 2.83949 2.84866 2.86282 2.86967 2.87539 2.88076 2.88572 2.89121 2.89793 2.90605 2.91636 2.91898 2.92070 2.92896 2.93459 2.94871 2.95425 2.96184 2.96267 2.96787 2.97445 2.98001 2.98615 2.98985 2.99149 2.99944 3.00420 3.00792 3.01026 3.01908 3.02389 3.03058 3.03148 3.04371 3.04715 3.04915 3.06181 3.06977 3.07287 3.07755 3.08637 3.09398 3.09884 3.10393 3.11361 3.11820 3.13643 3.14010 3.14704 3.15497 3.16365 3.17246 3.18384 3.18998 3.19521 3.20712 3.21001 3.21508 3.22013 3.22187 3.23091 3.23226 3.24037 3.24913 3.25160 3.25925 3.26359 3.26845 3.27217 3.27781 3.28827 3.29103 3.29639 3.30114 3.30634 3.31298 3.32296 3.32592 3.33795 3.34022 3.34515 3.35042 3.36020 3.36711 3.37508 3.37855 3.38322 3.39130 3.39493 3.40227 3.40629 3.42492 3.42651 3.43331 3.44548 3.45539 3.47473 3.48999 3.49761 3.50880 3.51421 3.52039 3.52437 3.53418 3.54481 3.55505 3.56182 3.56701 3.57513 3.57899 3.58296 3.59342 3.60687 3.62372 3.63004 3.63303 3.64493 3.65495 3.65718 3.66757 3.68055 3.69100 3.69746 3.70119 3.70696 3.71207 3.72101 3.72828 3.73427 3.74922 3.76214 3.76870 3.77595 3.78015 3.80057 3.80465 3.80675 3.82516 3.83641 3.84040 3.86307 3.86653 3.88286 3.89674 3.90312 3.91075 3.92545 3.93121 3.94452 3.94861 3.95426 3.95893 3.96785 3.98819 3.99503 4.00433 4.01391 4.03071 4.04123 4.05361 4.06637 4.07706 4.08369 4.09454 4.12347 4.12567 4.13355 4.13677 4.16208 4.16320 4.17128 4.18817 4.19409 4.21047 4.24060 4.25216 4.26084 4.26277 4.28552 4.29012 4.29595 4.30813 4.31238 4.32389 4.33112 4.33612 4.34511 4.35051 4.35958 4.36091 4.36435 4.36850 4.37202 4.37936 4.38310 4.38727 4.39408 4.40008 4.40520 4.40959 4.41484 4.42288 4.42566 4.43468 4.44753 4.45803 4.45995 4.46599 4.46759 4.47418 4.50111 4.50476 4.50705 4.51765 4.52227 4.52750 4.53561 4.54075 4.54839 4.55177 4.56382 4.56662 4.57767 4.58240 4.59427 4.59696 4.60208 4.62323 4.62920 4.65053 4.65162 4.66166 4.66689 4.67288 4.68193 4.70447 4.70973 4.73013 4.73553 4.75699 4.76401 4.76509 4.77339 4.78801 4.79366 4.79994 4.81257 4.81874 4.83922 4.85162 4.86914 4.89067 4.90545 4.91665 4.95143 4.97848 4.98249 5.00177 5.02888 5.09507 5.10848 5.11138 5.11614 5.12821 5.18745 5.22672 5.24159 5.29063 5.31690 5.33476 5.37079 5.38828 5.40730 5.42133 5.44822 5.47704 5.48672 5.50112 5.53707 5.55007 5.55510 5.56792 5.57312 5.59468 5.61194 5.62188 5.64786 5.68246 5.69190 5.69759 5.71906 5.73150 5.74140 5.75051 5.75936 5.76275 5.76637 5.78113 5.79284 5.79986 5.81747 5.81876 5.82418 5.83176 5.84556 5.85983 5.86246 5.88262 5.89212 5.91185 5.92528 6.00571 6.03949 6.12623 6.12870 6.16463 6.18617 6.30828 6.34982 6.45269 6.59743 6.64068 6.69880 6.95093 7.09567 7.10707 7.13277 7.14100 7.17417 7.18507 7.19358 7.20144 7.22855 7.23188 7.23502 7.26172 7.27566 7.28810 7.29129 7.30166 7.30542 7.30954 7.33722 7.35022 7.36667 7.36983 7.37592 7.39941 7.41352 7.42485 7.44057 7.44979 7.46027 7.47548 7.48610 7.49257 7.50196 7.50487 7.56962 7.57905 7.58871 7.60625 7.62009 7.64775 7.65348 7.67130 7.68364 7.69867 7.71561 7.72203 7.73896 7.76108 7.77943 7.78921 7.79100 7.81396 7.83091 7.83802 7.86021 7.87910 7.92352 7.93122 7.94564 7.96932 7.99552 8.02457 8.03155 8.05244 8.05806 8.06415 8.09204 8.10471 8.11087 8.11383 8.13125 8.14052 8.14204 8.15727 8.16653 8.18843 8.21413 8.23935 8.28194 8.31346 8.33894 8.40590 8.41408 8.44252 8.45601 8.48742 8.60833 8.61869 8.62756 8.65334 8.70443 8.74323 8.76201 8.87161 9.03994 9.32091 14.40571 14.43674 14.45337 14.45944 14.47367 14.49697 14.59863 14.67344 14.69679 14.80694 14.81261 14.98308 15.04507 15.08903 15.24550 24.15497 24.23813 24.26009 24.33731 24.44693 24.45078 24.45283 24.52177 24.53177 24.56788 24.59586 24.66786 24.67534 24.76509 25.11237 25.15977 25.67613 25.72653 25.77156 50.26575 50.42494 50.50181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.499969 -0.789837 -0.877331 0.303243 0.298032 -0.152961 -0.553439 -0.501251 -0.651872 0.363346 0.441551 0.303179 -0.579282 -0.557370 -0.028756 0.160803 0.603250 0.057604 -0.527452 -0.312457 -0.267336 -0.462897 0.145669 0.134247 0.147624 0.154005 0.169024 0.152327 0.159452 0.150821 0.148012 0.154489 0.167373 0.165840 0.139214 0.163549 0.163894 0.164482 0.215128 0.171964 0.188497 0.153892 0.176752 0.171607 0.160742 0.147201 0.166758 0.198639 -0.00000 3.7778 5.3676 1.0517 6.6475 -141.1082 -137.9399 -132.4871 -20.4653 4.4912 -5.7873 -3.9298 -0.7615 4.6913 -20.4653 4.4912 -5.7873 134.3832 14.4121 -1.1443 31.0812 126.8177 -13.7949 -5.6859 7.2183 0.6331 3.1754 -11439.7274 -1766.5687 -1261.0034 -549.0443 -115.9161 -85.2132 -31.3021 14.0089 5.6495 -2331.6880 -2097.1562 -493.0974 -35.4531 13.2579 5.4167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON24 APULGAR 2024-10-11T00:00:00.000 0 Single Point Bioallethrin_S CONF234 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7123094 RMSD=4.527e-09 Dipole=1.5464321,1.7744142,-1.1401261 Quadrupole=-3.3580043,-2.2806525,5.6386567,-8.9133344,12.9063112,1.2357909 PG=C01 [X(C19H26O3)] 0 -0.4346522591 -0.0112846882 -0.2179720252 0 0.7892590421 -1.9012197025 -0.3499982306 0 -4.6144479267 -1.5844318439 1.0265462314 0 2.6410092164 -0.2737324236 1.6517485553 0 3.2529747211 -0.3124651178 0.2724429483 0 1.7956599154 0.1387447834 0.4366689626 0 2.3675932751 -1.592690468 2.3482249559 0 2.999599384 0.844229074 2.6130951671 0 4.2638563834 0.658214319 -0.2019835413 0 0.7125697718 -0.7172461816 -0.0780888235 0 5.3211588485 0.4006524558 -0.9887687965 0 -1.5948296353 -0.7289002179 -0.7226294463 0 6.2676186772 1.5027075872 -1.393345511 0 5.6806272741 -0.9546146863 -1.5396099037 0 -2.2749397969 -1.598209265 0.3372860242 0 -2.624805959 0.3050218963 -1.1144546791 0 -3.8165256436 0.0711434019 -0.526208348 0 -3.7067279091 -1.0929422172 0.3684177984 0 -2.26561714 1.3998881586 -2.0533790149 0 -5.0913712132 0.8414481092 -0.6758582835 0 -5.2038725458 2.0666213526 0.2021285572 0 -4.2573307044 2.5657836198 0.9945208821 0 3.3301088339 -1.3150646673 -0.1318349106 0 1.5964774687 1.200425966 0.3572504791 0 3.245181586 -1.8826432582 2.9354583917 0 1.5210025838 -1.4978522886 3.0368236689 0 2.1481767308 -2.3979996936 1.6472338399 0 3.9398771681 0.6130575086 3.1249712787 0 3.1134775766 1.8096084187 2.1175898687 0 2.2200735967 0.9484188122 3.3746057603 0 4.1216441472 1.6848626949 0.1258405733 0 -1.2791696156 -1.3074847697 -1.5941657948 0 7.2889750573 1.2797430195 -1.0608161923 0 6.3101965816 1.5964938128 -2.485577901 0 5.9763101382 2.470610499 -0.9780113145 0 4.9972008031 -1.7485967674 -1.2378076126 0 5.7024008652 -0.9248868712 -2.6357941975 0 6.6899542573 -1.2380608267 -1.2173888855 0 -1.8186526527 -1.448808264 1.3193133822 0 -2.2466195502 -2.6655886382 0.1127116908 0 -1.4933438869 2.0342635523 -1.6052672472 0 -3.1223855334 2.0252727052 -2.3061527192 0 -1.8367134925 0.9869068432 -2.9733953191 0 -5.22606041 1.1501190675 -1.7194130539 0 -5.9330964738 0.1770596013 -0.4489999072 0 -6.1690492413 2.567286712 0.14873401 0 -4.4375837212 3.458068877 1.5854136083 0 -3.2773365029 2.1072929935 1.0860346341