Gaussian 16 GINC-CIBELES25 APULGAR Optimization Bioallethrin_S CONF229 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:-.5106,-.0816,-.3207;.6732,-1.9743,-.3401;-4.5906,-1.4018,1.3134;2.6249,-.2259,1.4079;3.1627,-.3378,.0131;1.73,.102,.2226;2.4177,-1.4907,2.2032;3.0371,.9474,2.2636;4.1311,.6334,-.5413;.6173,-.7788,-.1731;5.3582,.3535,-.9908;-1.6918,-.7973,-.6935;6.2371,1.4329,-1.5477;5.9697,-1.0145,-.9904;-2.3284,-1.5705,.4552;-2.7204,.2247,-1.0977;-3.8755,.0641,-.4343;-3.7313,-1.0158,.55;-2.3999,1.2446,-2.1244;-5.1326,.8496,-.5807;-5.1662,2.1301,.2024;-4.1792,2.6438,.926;3.2652,-1.3594,-.3393;1.531,1.1597,.0865;1.5787,-1.3898,2.8952;2.2392,-2.3662,1.583;3.3095,-1.6939,2.7999;2.3207,1.1005,3.0733;4.0137,.7639,2.7171;3.103,1.8795,1.7032;3.8008,1.6676,-.5826;-1.4677,-1.447,-1.5449;5.746,2.4064,-1.5486;7.1629,1.5231,-.9728;6.5342,1.2062,-2.5755;6.9358,-.9999,-.479;5.3545,-1.7699,-.5047;6.169,-1.3512,-2.0116;-1.8067,-1.4055,1.401;-2.3534,-2.6473,.284;-3.2892,1.7578,-2.4869;-1.8854,.7954,-2.9762;-1.7269,2.0015,-1.7144;-5.3099,1.0863,-1.6346;-5.9866,.2354,-.2797;-6.1066,2.67,.1411;-4.3088,3.583,1.4488;-3.216,2.1592,1.0342; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500840/Gau-561504.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500840/" 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 CONF229 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 1.3342 1.4305 1.2083 1.2125 1.4991 1.521 1.5084 1.5095 1.5133 1.4793 1.0855 1.4733 1.0849 1.0923 1.0877 1.092 1.0918 1.0923 1.0896 1.3366 1.0865 1.4993 1.4984 1.524 1.5053 1.0942 1.0903 1.0935 1.0937 1.0932 1.0887 1.0936 1.5116 1.0927 1.0906 1.3417 1.4822 1.4683 1.4895 1.0889 1.0918 1.0927 1.5014 1.0946 1.0942 1.3273 1.086 1.0827 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.7372 118.504 119.1778 120.7167 115.7782 112.9789 122.3103 113.9653 118.7414 114.0671 115.7499 121.6594 114.5741 120.2721 116.0805 114.2472 111.2299 113.3859 109.3857 108.031 107.3487 107.2096 110.5004 110.4173 112.9429 107.5965 107.5259 107.6516 126.1264 116.1188 117.7548 122.7392 110.839 126.4188 120.8225 124.4583 114.7192 113.719 107.1298 109.3152 105.1546 111.7627 109.5244 112.2778 111.1248 111.042 107.9483 107.8561 106.334 110.4012 113.7663 110.8029 107.4585 106.2568 107.8148 104.4035 112.1149 113.0892 109.4763 110.5396 107.2121 111.9794 120.3577 127.6621 109.5705 127.9409 122.4546 125.479 125.9187 108.6023 112.2288 111.0545 110.4789 108.6053 107.546 106.7073 114.6688 110.2081 109.6109 108.308 108.5269 105.0639 126.7127 114.4526 118.8324 120.6633 122.8441 116.4917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.0557 -179.4632 76.977 -167.2876 -48.6932 -141.712 5.8149 2.5822 150.1091 1.3894 145.7309 -140.9113 3.4302 -148.5988 -26.608 92.9886 -78.2565 43.7343 163.3309 65.0078 -173.0013 -53.4047 159.309 -81.7724 38.8194 90.6322 -150.4493 -29.8575 -54.5454 64.3732 -175.035 135.9051 -8.6947 -6.0572 -150.6571 120.1486 -59.9438 -168.1908 11.7167 -26.8466 153.0609 129.8315 -49.5492 -159.8213 20.798 -14.6162 166.0031 179.1621 -0.7981 -0.7441 179.2958 -1.181 119.836 -122.0209 178.7828 -60.2001 57.943 -125.9767 -5.0776 116.584 54.0609 174.9601 -63.3783 121.7304 3.3101 -118.0529 4.8389 -113.5814 125.0556 -113.9084 127.6714 6.3083 -126.8633 53.4489 -5.5603 174.752 114.678 -65.0098 177.091 -2.9094 -62.7038 117.2958 55.18 -124.8203 3.8018 -178.303 -176.5385 1.3566 166.3751 44.5963 -73.6068 -13.2592 -135.0379 106.759 179.5531 -0.4466 1.5203 -178.4794 -83.471 39.0362 154.1962 94.1786 -143.3143 -28.1543 4.1003 -176.4672 -119.4285 60.004 127.0185 -53.549 179.5708 -0.7798 0.1605 179.81 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1782.5782273704 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.45D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.43D-07 NBFU= 639 Berny optimization. local minimum Step number 41 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00126 0.00150 0.00186 0.00440 0.00631 0.00691 0.00782 0.00899 0.01023 0.01060 0.01194 0.01358 0.01437 0.01645 0.01731 0.01855 0.02071 0.02152 0.02348 0.02489 0.02666 0.02902 0.02925 0.03130 0.03392 0.04370 0.04419 0.04632 0.04828 0.04973 0.05391 0.05530 0.05544 0.05666 0.05892 0.05921 0.06028 0.06522 0.06948 0.07071 0.07154 0.07340 0.07469 0.07605 0.07609 0.08324 0.09569 0.09846 0.10004 0.10455 0.12389 0.13621 0.14119 0.14969 0.15387 0.15773 0.15969 0.15973 0.15986 0.15994 0.15996 0.16008 0.16013 0.16029 0.16031 0.16056 0.16073 0.16126 0.16161 0.16202 0.16432 0.16720 0.16928 0.17923 0.19559 0.21915 0.22086 0.22819 0.23104 0.24055 0.24433 0.24626 0.24872 0.25034 0.25252 0.25589 0.26310 0.27457 0.29713 0.30210 0.30508 0.30890 0.31219 0.31614 0.31867 0.32645 0.32836 0.33356 0.33753 0.34265 0.34299 0.34342 0.34411 0.34434 0.34436 0.34449 0.34484 0.34543 0.34558 0.34579 0.34599 0.34604 0.34651 0.34667 0.34729 0.34790 0.34840 0.35026 0.35109 0.35117 0.35213 0.35288 0.35338 0.35473 0.35608 0.35682 0.35904 0.36476 0.37743 0.38578 0.43413 0.55679 0.56896 0.60816 0.65559 0.95315 0.99884 -7.37267602e-10 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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-2.47900 -0.46151 0.09697 -3.05190 -2.06288 1.07143 2.22348 -0.92539 3.13715 -0.00763 0.00316 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000441 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.258851e-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 1.0954 1.09 1.095 1.0947 1.0953 1.0911 1.3429 1.0871 1.508 1.5064 1.5302 1.5111 1.0927 1.0928 1.097 1.0971 1.0968 1.0902 1.0968 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0904 1.0959 1.0953 1.5115 1.0965 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 48 117.02 118.0629 120.134 119.8306 115.6766 113.1058 123.5832 113.167 119.3629 112.3044 116.0198 121.6469 114.9759 119.339 117.069 114.1242 110.6577 112.5543 109.3973 108.2207 107.7699 108.0934 110.0327 110.0869 112.8818 107.8365 107.8197 108.0222 126.868 115.6904 117.4413 122.503 110.8519 126.6446 120.7434 125.0777 114.1789 113.2319 107.2209 107.9111 105.3892 112.3365 110.6341 112.2112 110.762 110.7284 108.2397 108.2408 106.441 110.1629 113.8535 110.2292 107.8996 106.4014 107.9893 104.1359 111.0473 113.6768 109.2526 110.7387 107.9241 111.7364 120.2044 128.0567 109.6375 128.2674 122.0804 125.2059 126.0735 108.7194 112.2731 110.3244 109.7888 109.2113 108.4593 106.6054 114.9871 110.1564 108.7466 108.3909 108.2977 105.8587 126.6284 114.2238 119.1465 120.9415 122.239 116.8192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.3736 179.8633 77.9758 -166.2138 -47.0108 -142.1962 6.773 3.2576 152.2268 0.1018 144.86 -140.9405 3.8177 -151.2678 -30.0411 90.1417 -81.0149 40.2117 160.3946 60.9546 -177.8188 -57.6359 158.285 -82.9982 37.792 88.955 -152.3283 -31.5381 -54.6743 64.0424 -175.1674 134.3592 -10.1068 -6.4321 -150.8982 142.34 -37.8693 -145.228 34.5627 -5.8311 173.9596 128.9921 -50.759 -161.495 18.7539 -16.0396 164.2094 179.8401 -0.2221 0.0526 179.9904 -0.1331 120.955 -121.1988 179.9227 -58.9893 58.857 -121.7366 -0.3804 121.1415 58.2049 179.561 -58.9171 122.9173 5.4495 -116.4748 6.0252 -111.4426 126.6331 -114.5216 128.0106 6.0862 -126.5929 53.942 -5.6867 174.8483 115.971 -63.494 174.8982 -4.7195 -66.3999 113.9825 52.3391 -127.2785 2.7413 -178.6477 -177.8459 0.7651 175.5731 53.5069 -63.6963 -3.7958 -125.862 116.9348 -178.2251 1.3884 3.062 -177.3245 -83.2999 39.5097 155.1029 95.1561 -142.0343 -26.4412 5.56 -174.857 -118.1901 61.3928 127.4006 -53.0164 179.7452 -0.4377 0.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484827619 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:-.5106,-.0816,-.3207;.6732,-1.9743,-.3401;-4.5906,-1.4018,1.3134;2.6249,-.2259,1.4079;3.1627,-.3378,.0131;1.73,.102,.2226;2.4177,-1.4907,2.2032;3.0371,.9474,2.2636;4.1311,.6334,-.5413;.6173,-.7788,-.1731;5.3582,.3535,-.9908;-1.6918,-.7973,-.6935;6.2371,1.4329,-1.5477;5.9697,-1.0145,-.9904;-2.3284,-1.5705,.4552;-2.7204,.2247,-1.0977;-3.8755,.0641,-.4343;-3.7313,-1.0158,.55;-2.3999,1.2446,-2.1244;-5.1326,.8496,-.5807;-5.1662,2.1301,.2024;-4.1792,2.6438,.926;3.2652,-1.3594,-.3393;1.531,1.1597,.0865;1.5787,-1.3898,2.8952;2.2392,-2.3662,1.583;3.3095,-1.6939,2.7999;2.3208,1.1005,3.0733;4.0137,.7638,2.7171;3.103,1.8795,1.7032;3.8008,1.6676,-.5826;-1.4677,-1.447,-1.5449;5.746,2.4064,-1.5486;7.1629,1.5231,-.9728;6.5342,1.2062,-2.5755;6.9358,-.9999,-.479;5.3545,-1.7699,-.5047;6.169,-1.3512,-2.0116;-1.8067,-1.4055,1.401;-2.3534,-2.6473,.284;-3.2892,1.7578,-2.4869;-1.8854,.7954,-2.9762;-1.7269,2.0015,-1.7144;-5.3099,1.0863,-1.6346;-5.9866,.2354,-.2796;-6.1066,2.67,.1411;-4.3088,3.583,1.4488;-3.216,2.1592,1.0342; 0.000000 2.232455 0.000000 4.589120 5.547013 0.000000 3.583362 3.149894 7.311381 0.000000 3.697358 3.000124 7.933343 1.499123 0.000000 2.312794 2.396719 6.587967 1.520985 1.513326 0.000000 4.114695 3.121789 7.065203 1.508369 2.584716 2.632928 0.000000 4.508186 4.572059 8.037673 1.509536 2.594720 2.566922 2.516282 0.000000 4.701589 4.335609 9.146047 2.608865 1.479254 2.575118 3.870315 3.027033 0.000000 1.334186 1.208331 5.451658 2.614597 2.590069 1.473253 3.065169 3.843590 3.804797 0.000000 5.922960 5.271777 10.361975 3.682472 2.511146 3.834057 4.716901 4.041292 1.336556 4.942378 0.000000 1.430539 2.665198 3.577218 4.834953 4.927168 3.654652 5.075440 5.843901 5.997986 2.367084 7.149510 0.000000 7.023622 6.635142 11.552599 4.953320 3.876006 5.021958 6.099550 5.000233 2.467320 6.193857 1.499270 8.280793 0.000000 6.581296 5.421970 10.815683 4.190643 3.056802 4.549009 4.800232 4.799793 2.509559 5.419593 1.498406 7.670362 2.524260 0.000000 2.474497 3.131260 2.425439 5.220228 5.645114 4.395603 5.058385 6.196633 6.897425 3.114248 8.054593 1.524046 9.295168 8.441416 0.000000 2.362356 4.114082 3.457864 5.920606 6.013438 4.643699 6.343408 6.705924 6.886152 3.605835 8.080346 1.505260 9.049839 8.778688 2.405823 0.000000 3.369947 4.985391 2.390580 6.762622 7.063863 5.643926 6.998451 7.472779 8.027468 4.578627 9.254982 2.361717 10.265391 9.919721 2.420076 1.341693 0.000000 3.464656 4.594608 1.212528 6.462336 6.948089 5.584097 6.385093 7.252716 8.107266 4.414696 9.320343 2.398699 10.476956 9.822586 1.511600 2.296896 1.468277 0.000000 2.929430 4.794622 4.860160 6.315736 6.165692 4.885681 7.029897 6.993155 6.747850 4.123720 7.890985 2.591898 8.658329 8.743008 3.818916 1.482206 2.535199 3.746238 0.000000 4.722009 6.460551 2.991720 8.080233 8.400873 6.949725 8.380600 8.651203 9.266241 5.989900 10.510520 3.816261 11.425649 11.265156 3.846246 2.544868 1.489525 2.592640 3.163279 0.000000 5.180732 7.158108 3.747047 8.228351 8.688943 7.188247 8.638860 8.540585 9.446289 6.484744 10.739821 4.630747 11.557895 11.632723 4.670304 3.361963 2.517850 3.475123 3.721631 1.501372 0.000000 4.737184 6.817270 4.084886 7.400247 7.976704 6.471022 7.889561 7.532735 8.675001 5.994092 9.994144 4.544360 10.774331 10.957050 4.626809 3.474999 2.932103 3.705996 3.798558 2.529480 1.327268 0.000000 3.986178 2.663972 8.027915 2.178885 1.085470 2.192756 2.683213 3.485469 2.182108 2.715874 2.781912 5.001322 4.253175 2.803101 5.653658 6.237919 7.281796 7.061168 6.485395 8.686784 9.141024 8.546673 0.000000 2.423773 3.277150 6.748398 2.205174 2.216003 1.084878 3.505925 2.655827 2.726109 2.158748 4.056926 3.850264 4.989323 5.058610 4.741777 4.511160 5.540855 5.713074 4.510773 6.704028 6.768093 5.959321 3.087821 0.000000 4.052027 3.410125 6.368908 2.159076 3.452966 3.064537 1.092326 2.826413 4.734755 3.273018 5.694365 4.891476 7.029158 5.875406 4.609922 6.085426 6.553444 5.816882 6.925766 7.882797 8.070638 7.300783 3.647963 3.793631 0.000000 4.050339 2.510880 6.902904 2.181873 2.726182 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0.5378423 0.1124704 0.1085433 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 -1.44507081e+00 -2.10334302e+00 -4.28009557e-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 -0.002975699 0.012488356 0.000685387 0.001151022 -0.015470197 -0.002407155 -0.012455873 -0.006538868 0.011359037 0.001606224 -0.000761327 0.006748809 0.006612483 -0.003103210 -0.005015973 -0.007086666 0.004372456 -0.003753137 -0.000292867 -0.003976868 0.001903608 0.000517052 0.003896211 0.002031879 -0.002105909 0.001539046 -0.000513819 0.010514538 0.005862476 0.003740765 0.001132011 0.000234947 -0.000709147 -0.007629690 -0.004618066 -0.004366900 0.001580368 0.002911815 -0.001331227 0.000570996 -0.003680957 0.000597140 0.002348778 -0.004586201 0.002978345 0.002807500 0.002156347 -0.003919728 -0.003376701 -0.001341418 0.001000232 0.007507702 0.005001998 -0.008297128 -0.000692339 0.001840142 -0.002880399 -0.002713999 -0.000866486 -0.002080741 -0.002573912 0.001771239 -0.000013677 0.002546047 0.002123559 0.002595358 -0.001221220 0.000313538 0.000516633 -0.001216711 -0.001164731 -0.000185403 -0.001835899 0.000698367 0.001132075 -0.001259663 -0.000405599 -0.002321407 0.001990594 0.000227047 0.001183234 -0.001656171 -0.000165135 0.001536264 0.001825334 -0.000806000 0.000619352 0.000232498 0.000796866 -0.001053020 -0.000331727 0.000686997 0.000440604 0.002322175 0.000436088 0.000588700 -0.001018911 0.001505022 0.000163181 0.002020589 -0.000302151 0.001383724 0.000620876 -0.000944515 -0.002153915 0.002012580 0.000500225 0.001059652 -0.001014599 -0.000657267 0.000607379 0.000501844 -0.000226115 -0.002393512 0.000784767 0.001074276 -0.000232623 -0.000534607 -0.000854881 0.000063400 -0.001570075 0.000656661 -0.000017025 0.001414086 -0.001436641 -0.001183000 0.001716770 0.000540901 0.001552414 0.000309728 0.000457463 -0.001563686 -0.000357545 -0.001481667 0.001514519 -0.001700102 0.000760812 -0.000221215 -0.000117261 0.001618037 0.001027986 0.001091581 -0.001082595 -0.000415845 0.015470197 0.003400037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.649271140107 -965.649271693322 -0.000000553215 -965.649271697329 -0.000000004007 -965.649271699151 -0.000000001822 -965.649271699446 -0.000000000296 -965.649271699527 -0.000000000080 -965.649271699617 -0.000000000090 -965.649271700 7 9.613158907658e+02 -5.793394417084e+03 2.093382633674e+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) PT187102.300S Wed Oct 9 19:45:47 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.135594 -0.322465 -0.413572 0.342021 0.385186 0.014652 -0.620042 -0.614924 0.008619 -0.422889 -0.013348 -0.562037 -0.639667 -0.791910 -0.084412 0.164482 1.139329 -0.248337 -0.602328 -0.858753 0.049011 -0.484828 0.173264 0.180494 0.156678 0.164604 0.157288 0.158812 0.155361 0.148284 0.133903 0.229543 0.146349 0.157052 0.154524 0.157029 0.147365 0.163222 0.232178 0.221249 0.175043 0.182425 0.201745 0.188346 0.186056 0.158791 0.154593 0.156421 -0.00000 -19.17473 -19.11868 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 -10.19909 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 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2.70836 2.72733 2.73123 2.73567 2.74464 2.75672 2.75982 2.77188 2.77515 2.78203 2.78462 2.79694 2.82393 2.82913 2.84156 2.85596 2.85663 2.87210 2.88258 2.88532 2.89061 2.89553 2.90429 2.92231 2.92657 2.94177 2.94872 2.95369 2.96912 2.98012 2.98152 3.00543 3.01760 3.04903 3.06029 3.07478 3.07857 3.09030 3.11074 3.12448 3.12872 3.14053 3.16594 3.17060 3.17300 3.19477 3.20802 3.22270 3.23321 3.24696 3.26472 3.29743 3.31347 3.34057 3.35556 3.36182 3.37456 3.45128 3.49711 3.53033 3.55226 3.58548 3.62558 3.65802 3.67196 3.68532 3.70005 3.76702 3.76766 3.78593 3.80064 3.80776 3.81572 3.82831 3.83403 3.83968 3.84350 3.85211 3.85531 3.86926 3.88786 3.92794 3.98998 4.04983 4.08072 4.14902 4.19820 4.21116 4.26793 4.28123 4.30328 4.31465 4.40677 4.44955 4.53787 4.57327 4.59724 5.07919 5.09325 5.11750 5.22054 5.29876 5.40438 5.66328 5.73933 5.89633 23.65227 23.69731 23.77737 23.80750 23.83237 23.87024 23.88039 23.89156 23.91270 23.93966 23.95298 23.97513 23.98620 23.99476 23.99768 24.01681 24.20348 24.24813 24.27414 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 0.105021 -0.320433 -0.415086 0.267266 0.540849 -0.095835 -0.585041 -0.584697 -0.180371 -0.452242 0.150174 -0.482963 -0.642941 -0.770462 -0.092552 0.123279 1.118467 -0.215810 -0.582598 -0.887800 0.045277 -0.491909 0.165796 0.184498 0.155899 0.158795 0.159891 0.161258 0.159487 0.149237 0.129692 0.227136 0.147988 0.158489 0.156258 0.161669 0.150832 0.160739 0.235553 0.220494 0.175207 0.186690 0.195381 0.189713 0.185486 0.160495 0.156275 0.157447 -0.00000 -1.51308649e+00 -2.10625841e+00 4.04918613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8459 -5.3536 1.0292 6.6716 -141.3113 -138.0843 -132.5878 -20.4709 -4.5176 5.7202 -3.9835 -0.7565 4.7400 -20.4709 -4.5176 5.7202 -137.1989 -14.4401 -0.4005 -31.8628 -128.8067 -13.2849 5.3729 -7.4445 0.9034 3.0567 -11450.3484 -1766.1445 -1260.3378 -551.3326 122.1701 -86.2775 31.2534 -12.7494 -5.9982 -2333.9352 -2097.0316 -493.1991 32.7137 -13.5636 5.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.6492717 6.533E-9 1.838E-6 -3.1087818,-1.9660253,5.0748071,-7.8218106,13.6805372,1.9436463 C01 [X(C19H26O3)] 1.559069 1.6668578 -1.2963808 0.000004464 -0.000005045 -0.000001594 0.000002629 -0.000003685 -0.000000581 -0.000001786 -0.000001277 0.000001589 -0.000001511 -0.000000046 -0.000000730 -0.000000248 -0.000000994 0.000004134 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Gaussian 16 GINC-CIBELES25 APULGAR Optimization Bioallethrin_S CONF229 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 CONF229 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 1.0954 1.09 1.095 1.0947 1.0953 1.0911 1.3429 1.0871 1.508 1.5064 1.5302 1.5111 1.0927 1.0928 1.097 1.0971 1.0968 1.0902 1.0968 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0904 1.0959 1.0953 1.5115 1.0965 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 48 117.02 118.0629 120.134 119.8306 115.6766 113.1058 123.5832 113.167 119.3629 112.3044 116.0198 121.6469 114.9759 119.339 117.069 114.1242 110.6577 112.5543 109.3973 108.2207 107.7699 108.0934 110.0327 110.0869 112.8818 107.8365 107.8197 108.0222 126.868 115.6904 117.4413 122.503 110.8519 126.6446 120.7434 125.0777 114.1789 113.2319 107.2209 107.9111 105.3892 112.3365 110.6341 112.2112 110.762 110.7284 108.2397 108.2408 106.441 110.1629 113.8535 110.2292 107.8996 106.4014 107.9893 104.1359 111.0473 113.6768 109.2526 110.7387 107.9241 111.7364 120.2044 128.0567 109.6375 128.2674 122.0804 125.2059 126.0735 108.7194 112.2731 110.3244 109.7888 109.2113 108.4593 106.6054 114.9871 110.1564 108.7466 108.3909 108.2977 105.8587 126.6284 114.2238 119.1465 120.9415 122.239 116.8192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.3736 179.8633 77.9758 -166.2138 -47.0108 -142.1962 6.773 3.2576 152.2268 0.1018 144.86 -140.9405 3.8177 -151.2678 -30.0411 90.1417 -81.0149 40.2117 160.3946 60.9546 -177.8188 -57.6359 158.285 -82.9982 37.792 88.955 -152.3283 -31.5381 -54.6743 64.0424 -175.1674 134.3592 -10.1068 -6.4321 -150.8982 142.34 -37.8693 -145.228 34.5627 -5.8311 173.9596 128.9921 -50.759 -161.495 18.7539 -16.0396 164.2094 179.8401 -0.2221 0.0526 179.9904 -0.1331 120.955 -121.1988 179.9227 -58.9893 58.857 -121.7366 -0.3804 121.1415 58.2049 179.561 -58.9171 122.9173 5.4495 -116.4748 6.0252 -111.4426 126.6331 -114.5216 128.0106 6.0862 -126.5929 53.942 -5.6867 174.8483 115.971 -63.494 174.8982 -4.7195 -66.3999 113.9825 52.3391 -127.2785 2.7413 -178.6477 -177.8459 0.7651 175.5731 53.5069 -63.6963 -3.7958 -125.862 116.9348 -178.2251 1.3884 3.062 -177.3245 -83.2999 39.5097 155.1029 95.1561 -142.0343 -26.4412 5.56 -174.857 -118.1901 61.3928 127.4006 -53.0164 179.7452 -0.4377 0.1807 179.9978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.01791 0.01861 0.01928 0.01961 0.02103 0.02227 0.02416 0.02441 0.02772 0.02971 0.03154 0.03411 0.03749 0.03894 0.03988 0.04395 0.04449 0.04517 0.04571 0.04597 0.04683 0.04859 0.05209 0.05323 0.05453 0.05574 0.05587 0.05781 0.05840 0.05921 0.06278 0.06376 0.06678 0.06830 0.08527 0.08878 0.09448 0.10306 0.11169 0.11909 0.11951 0.12056 0.12158 0.12246 0.12300 0.12440 0.12855 0.13222 0.13573 0.13625 0.13964 0.14048 0.14099 0.14289 0.14451 0.14546 0.14718 0.14812 0.15529 0.15828 0.17039 0.17056 0.17850 0.18159 0.18473 0.18710 0.19758 0.20551 0.20776 0.21233 0.21712 0.22139 0.22687 0.23074 0.23328 0.25346 0.25971 0.26893 0.27180 0.28717 0.29855 0.30774 0.31506 0.31671 0.31835 0.31845 0.32216 0.32241 0.32261 0.32359 0.32596 0.32682 0.32736 0.32846 0.32887 0.33174 0.33311 0.33450 0.33488 0.33594 0.33832 0.33961 0.34126 0.34188 0.34282 0.34350 0.34587 0.34674 0.34704 0.34819 0.35018 0.35101 0.35514 0.35541 0.36054 0.38060 0.38962 0.43979 0.53616 0.61394 0.62039 0.76315 0.80020 Angle between quadratic step and forces= 75.99 degrees. 1 2 0.00017337 0.00000003 0.00000002 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 2.55924 2.74869 2.30019 2.31339 2.85246 2.90381 2.86561 2.86752 2.89953 2.79600 2.04806 2.78423 2.04680 2.06999 2.05976 2.06930 2.06872 2.06973 2.06184 2.53762 2.05425 2.84967 2.84677 2.89175 2.85551 2.06489 2.06508 2.07307 2.07318 2.07259 2.06021 2.07266 2.86981 2.06567 2.06192 2.55004 2.80886 2.78214 2.82891 2.06062 2.07089 2.06979 2.85628 2.07218 2.07128 2.51624 2.05718 2.05087 2.05188 2.04238 2.06059 2.09673 2.09144 2.01894 1.97407 2.15693 1.97514 2.08328 1.96008 2.02493 2.12314 2.00671 2.08286 2.04324 1.99184 1.93134 1.96444 1.90934 1.88881 1.88094 1.88659 1.92043 1.92138 1.97016 1.88210 1.88181 1.88534 2.21426 2.01918 2.04974 2.13808 1.93473 2.21036 2.10737 2.18302 1.99280 1.97627 1.87136 1.88340 1.83939 1.96064 1.93093 1.95845 1.93316 1.93257 1.88914 1.88916 1.85775 1.92271 1.98712 1.92386 1.88320 1.85705 1.88477 1.81751 1.93814 1.98403 1.90682 1.93276 1.88363 1.95017 2.09796 2.23501 1.91353 2.23869 2.13071 2.18526 2.20040 1.89751 1.95954 1.92552 1.91618 1.90610 1.89297 1.86062 2.00690 1.92259 1.89799 1.89178 1.89015 1.84758 2.21008 1.99358 2.07950 2.11083 2.13347 2.03888 -0.00652 3.13921 1.36093 -2.90098 -0.82049 -2.48179 0.11821 0.05686 2.65686 0.00178 2.52828 -2.45988 0.06663 -2.64012 -0.52432 1.57327 -1.41398 0.70183 2.79941 1.06386 -3.10352 -1.00594 2.76260 -1.44859 0.65959 1.55256 -2.65863 -0.55044 -0.95425 1.11775 -3.05725 2.34501 -0.17640 -0.11226 -2.63367 2.48430 -0.66094 -2.53471 0.60323 -0.10177 3.03617 2.25134 -0.88591 -2.81862 0.32732 -0.27994 2.86599 3.13880 -0.00388 0.00092 3.14143 -0.00232 2.11106 -2.11532 3.14024 -1.02956 1.02725 -2.12470 -0.00664 2.11432 1.01587 3.13393 -1.02830 2.14531 0.09511 -2.03287 0.10516 -1.94504 2.21016 -1.99878 2.23421 0.10622 -2.20946 0.94147 -0.09925 3.05168 2.02408 -1.10818 3.05255 -0.08237 -1.15890 1.98937 0.91349 -2.22143 0.04784 -3.11799 -3.10400 0.01335 3.06433 0.93387 -1.11171 -0.06625 -2.19671 2.04090 -3.11061 0.02423 0.05344 -3.09490 -1.45386 0.68957 2.70706 1.66079 -2.47897 -0.46149 0.09704 -3.05183 -2.06281 1.07151 2.22356 -0.92531 3.13715 -0.00764 0.00315 3.14155 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00023 -0.00021 -0.00023 -0.00022 -0.00024 -0.00023 0.00001 0.00004 -0.00000 0.00002 2.55922 2.74868 2.30020 2.31339 2.85246 2.90380 2.86561 2.86752 2.89953 2.79601 2.04806 2.78424 2.04680 2.06999 2.05976 2.06930 2.06872 2.06973 2.06184 2.53762 2.05425 2.84967 2.84678 2.89175 2.85552 2.06489 2.06508 2.07307 2.07318 2.07259 2.06020 2.07266 2.86981 2.06568 2.06192 2.55004 2.80886 2.78214 2.82891 2.06062 2.07090 2.06979 2.85627 2.07218 2.07128 2.51624 2.05718 2.05087 2.05188 2.04240 2.06057 2.09674 2.09143 2.01893 1.97408 2.15695 1.97515 2.08326 1.96009 2.02492 2.12314 2.00671 2.08288 2.04324 1.99183 1.93133 1.96443 1.90935 1.88881 1.88095 1.88659 1.92043 1.92138 1.97015 1.88210 1.88182 1.88534 2.21426 2.01918 2.04974 2.13809 1.93474 2.21035 2.10737 2.18302 1.99280 1.97627 1.87137 1.88341 1.83938 1.96064 1.93091 1.95846 1.93316 1.93257 1.88914 1.88916 1.85774 1.92268 1.98712 1.92387 1.88320 1.85705 1.88478 1.81751 1.93813 1.98404 1.90681 1.93277 1.88362 1.95016 2.09798 2.23500 1.91354 2.23869 2.13070 2.18526 2.20040 1.89751 1.95952 1.92551 1.91619 1.90608 1.89300 1.86062 2.00690 1.92260 1.89798 1.89177 1.89015 1.84759 2.21008 1.99358 2.07950 2.11083 2.13347 2.03888 -0.00644 3.13929 1.36091 -2.90100 -0.82052 -2.48182 0.11821 0.05683 2.65687 0.00181 2.52830 -2.45985 0.06664 -2.64025 -0.52446 1.57313 -1.41411 0.70168 2.79927 1.06372 -3.10367 -1.00608 2.76248 -1.44871 0.65947 1.55244 -2.65874 -0.55056 -0.95436 1.11764 -3.05737 2.34498 -0.17642 -0.11225 -2.63365 2.48426 -0.66103 -2.53476 0.60314 -0.10185 3.03605 2.25129 -0.88597 -2.81866 0.32727 -0.27998 2.86595 3.13878 -0.00392 0.00094 3.14142 -0.00263 2.11077 -2.11562 3.13996 -1.02983 1.02697 -2.12493 -0.00689 2.11410 1.01561 3.13366 -1.02854 2.14538 0.09520 -2.03277 0.10522 -1.94497 2.21025 -1.99870 2.23430 0.10633 -2.20952 0.94146 -0.09930 3.05167 2.02401 -1.10820 3.05251 -0.08242 -1.15895 1.98930 0.91343 -2.22150 0.04786 -3.11797 -3.10403 0.01332 3.06467 0.93426 -1.11133 -0.06585 -2.19626 2.04133 -3.11061 0.02425 0.05345 -3.09488 -1.45381 0.68962 2.70711 1.66083 -2.47892 -0.46143 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 0.000943 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.772417e-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 1.0954 1.09 1.095 1.0947 1.0953 1.0911 1.3429 1.0871 1.508 1.5064 1.5302 1.5111 1.0927 1.0928 1.097 1.0971 1.0968 1.0902 1.0968 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0904 1.0959 1.0953 1.5115 1.0965 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 48 117.02 118.0629 120.134 119.8306 115.6766 113.1058 123.5832 113.167 119.3629 112.3044 116.0198 121.6469 114.9759 119.339 117.069 114.1242 110.6577 112.5543 109.3973 108.2207 107.7699 108.0934 110.0327 110.0869 112.8818 107.8365 107.8197 108.0222 126.868 115.6904 117.4413 122.503 110.8519 126.6446 120.7434 125.0777 114.1789 113.2319 107.2209 107.9111 105.3892 112.3365 110.6341 112.2112 110.762 110.7284 108.2397 108.2408 106.441 110.1629 113.8535 110.2292 107.8996 106.4014 107.9893 104.1359 111.0473 113.6768 109.2526 110.7387 107.9241 111.7364 120.2044 128.0567 109.6375 128.2674 122.0804 125.2059 126.0735 108.7194 112.2731 110.3244 109.7888 109.2113 108.4593 106.6054 114.9871 110.1564 108.7466 108.3909 108.2977 105.8587 126.6284 114.2238 119.1465 120.9415 122.239 116.8192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.3736 179.8633 77.9758 -166.2138 -47.0108 -142.1962 6.773 3.2576 152.2268 0.1018 144.86 -140.9405 3.8177 -151.2678 -30.0411 90.1417 -81.0149 40.2117 160.3946 60.9546 -177.8188 -57.6359 158.285 -82.9982 37.792 88.955 -152.3283 -31.5381 -54.6743 64.0424 -175.1674 134.3592 -10.1068 -6.4321 -150.8982 142.34 -37.8693 -145.228 34.5627 -5.8311 173.9596 128.9921 -50.759 -161.495 18.7539 -16.0396 164.2094 179.8401 -0.2221 0.0526 179.9904 -0.1331 120.955 -121.1988 179.9227 -58.9893 58.857 -121.7366 -0.3804 121.1415 58.2049 179.561 -58.9171 122.9173 5.4495 -116.4748 6.0252 -111.4426 126.6331 -114.5216 128.0106 6.0862 -126.5929 53.942 -5.6867 174.8483 115.971 -63.494 174.8982 -4.7195 -66.3999 113.9825 52.3391 -127.2785 2.7413 -178.6477 -177.8459 0.7651 175.5731 53.5069 -63.6963 -3.7958 -125.862 116.9348 -178.2251 1.3884 3.062 -177.3245 -83.2999 39.5097 155.1029 95.1561 -142.0343 -26.4412 5.56 -174.857 -118.1901 61.3928 127.4006 -53.0164 179.7452 -0.4377 0.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.0932910739 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 -0.0480104476 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.255498 0.000000 4.636056 5.585042 0.000000 3.608753 3.175726 7.398543 0.000000 3.732346 2.996862 8.004733 1.509458 0.000000 2.329245 2.406887 6.663543 1.536631 1.534368 0.000000 4.115291 3.141240 7.104717 1.516414 2.594536 2.641774 0.000000 4.532063 4.604788 8.147154 1.517426 2.623129 2.585430 2.531422 0.000000 4.746242 4.317955 9.239016 2.634079 1.479579 2.601883 3.894310 3.091542 0.000000 1.354292 1.217206 5.508802 2.628263 2.596226 1.473353 3.064607 3.861523 3.810415 0.000000 5.822105 5.122830 10.330325 3.822316 2.525178 3.811776 4.881790 4.308091 1.342852 4.828935 0.000000 1.454546 2.682707 3.593001 4.877023 4.966436 3.686763 5.086514 5.891411 6.043374 2.395757 7.013012 0.000000 6.971353 6.533466 11.567503 5.057703 3.893294 5.020759 6.228188 5.211999 2.479433 6.125170 1.507982 8.200935 0.000000 6.327450 5.121987 10.628489 4.459567 3.096687 4.493766 5.147653 5.260119 2.529374 5.184018 1.506445 7.324937 2.530671 0.000000 2.492654 3.154706 2.438959 5.257798 5.675607 4.426725 5.058573 6.241962 6.938111 3.142161 7.965780 1.530248 9.251357 8.199051 0.000000 2.387564 4.136143 3.480315 5.976003 6.070856 4.687681 6.364602 6.768720 6.958276 3.641048 7.948196 1.511072 8.977891 8.411781 2.419144 0.000000 3.396825 5.013350 2.405957 6.823163 7.124783 5.694493 7.018648 7.543521 8.108456 4.618914 9.155784 2.369510 10.222777 9.606391 2.430814 1.349425 0.000000 3.495653 4.624024 1.224192 6.527134 7.003703 5.638766 6.407246 7.331921 8.180566 4.457491 9.250758 2.404790 10.456281 9.580238 1.518638 2.307330 1.472245 0.000000 2.951735 4.809582 4.889695 6.372061 6.229150 4.928098 7.056313 7.057285 6.828100 4.153852 7.727111 2.598573 8.560655 8.304763 3.834584 1.486386 2.550129 3.762462 0.000000 4.756174 6.496864 3.001730 8.151208 8.476975 7.011517 8.407698 8.733286 9.369398 6.039182 10.427174 3.833272 11.401707 10.955373 3.861431 2.562057 1.496993 2.597991 3.192872 0.000000 5.219097 7.208650 3.788910 8.313212 8.785350 7.263841 8.677700 8.636584 9.580816 6.544579 10.723032 4.657844 11.596572 11.430059 4.693401 3.389508 2.537148 3.500190 3.763802 1.511478 0.000000 4.766890 6.872236 4.165511 7.487994 8.075115 6.545057 7.936911 7.631062 8.813914 6.052011 10.018859 4.570833 10.845399 10.843682 4.658468 3.496333 2.954673 3.752461 3.823139 2.541469 1.331536 0.000000 3.985135 2.616589 8.032540 2.177211 1.083787 2.188865 2.674647 3.508014 2.184180 2.685451 2.764474 4.994822 4.261490 2.763483 5.631396 6.249309 7.290481 7.057736 6.510213 8.710238 9.185593 8.596245 0.000000 2.434151 3.282060 6.839483 2.222586 2.244989 1.083120 3.515674 2.680478 2.778828 2.156012 4.040422 3.882480 4.997625 4.992261 4.777239 4.559394 5.599759 5.777889 4.557193 6.776775 6.857169 6.044684 3.093910 0.000000 4.077267 3.488555 6.455435 2.161339 3.470823 3.084613 1.095389 2.801989 4.760418 3.311342 5.852384 4.942426 7.152595 6.208150 4.658216 6.136854 6.605344 5.882028 6.973990 7.934637 8.120286 7.351796 3.653240 3.803496 0.000000 3.980399 2.466326 6.838317 2.180711 2.731297 2.832782 1.089979 3.488527 4.151608 2.803907 4.984793 4.733729 6.436593 4.971638 4.680971 6.140711 6.810797 6.132320 6.899051 8.263597 8.720961 8.128783 2.394662 3.862233 1.770473 0.000000 5.194568 4.102034 8.092142 2.145126 3.091436 3.525768 1.095025 2.756797 4.163742 4.105221 4.992170 6.175198 6.271612 5.178651 6.106789 7.458950 8.102646 7.451496 8.125751 9.483680 9.717465 8.934128 3.120413 4.344037 1.769494 1.768754 0.000000 4.568811 4.903319 7.656772 2.153851 3.504337 3.077067 2.744446 1.094720 4.129611 4.119350 5.381071 5.844008 6.278818 6.304493 5.992763 6.635780 7.239987 6.951412 7.055788 8.358331 8.149456 7.086738 4.318608 3.091657 2.566451 3.766576 3.042642 0.000000 5.540734 5.322043 9.077019 2.154937 3.076474 3.471274 2.817979 1.095254 3.342822 4.737575 4.344419 6.872798 5.159707 5.219629 7.160986 7.820372 8.589361 8.304709 8.120391 9.800464 9.708136 8.690792 3.833427 3.673824 3.211752 3.802700 2.597553 1.769887 0.000000 4.621581 5.026142 8.510034 2.186448 2.815621 2.711892 3.490720 1.091078 2.833788 4.119544 4.063215 6.056247 4.729798 5.254341 6.619354 6.755427 7.617856 7.615322 6.819017 8.720840 8.538412 7.493496 3.856287 2.402401 3.784174 4.342478 3.784058 1.766324 1.769030 0.000000 4.874183 4.918426 9.371106 2.890785 2.182972 2.810260 4.331028 2.855194 1.087064 4.175432 2.080960 6.263214 2.635591 3.488701 7.193111 6.997413 8.127082 8.310223 6.755569 9.286647 9.334097 8.470147 3.113281 2.581690 5.036547 4.783176 4.624807 3.835818 3.189900 2.235998 0.000000 2.070574 2.485798 4.250899 5.193486 5.001636 3.958611 5.377849 6.374833 6.044055 2.571783 6.844976 1.092693 8.055955 6.969323 2.192392 2.154305 3.078925 3.129133 2.917816 4.471550 5.478636 5.529311 4.835927 4.285668 5.414865 4.841660 6.427800 6.482469 7.293612 6.541304 6.409730 0.000000 6.916993 6.812670 11.516547 5.056755 4.089708 4.991750 6.371499 4.939767 2.611427 6.219433 2.171197 8.223950 1.092793 3.483520 9.293712 8.871545 10.093434 10.405819 8.381846 11.192035 11.250635 10.423336 4.695734 4.751910 7.191420 6.726739 6.459349 5.947411 4.942546 4.268071 2.296895 8.203895 0.000000 7.876394 7.271062 12.419747 5.601386 4.538988 5.807048 6.640220 5.664561 3.205571 6.942917 2.156457 9.114724 1.097020 2.794265 10.084922 9.962502 11.184445 11.339343 9.608028 12.394868 12.581988 11.798758 4.823768 5.867153 7.601033 6.876540 6.505604 6.743748 5.401911 5.274571 3.406618 8.966516 1.774287 0.000000 7.295579 6.875515 11.908209 5.837564 4.538376 5.571780 7.005675 6.125470 3.206592 6.517896 2.156080 8.426888 1.097079 2.792776 9.585462 9.132289 10.427499 10.757517 8.590351 11.570009 11.834070 11.168853 4.785208 5.518784 7.937700 7.096302 7.133372 7.175681 6.169311 5.608403 3.408273 8.175133 1.774346 1.757355 0.000000 7.298505 6.000767 11.529831 5.055435 3.858777 5.346646 5.614598 5.712187 3.242442 6.107322 2.147390 8.315432 2.778616 1.096768 9.105600 9.442871 10.610633 10.517824 9.374469 11.976203 12.426218 11.798791 3.531824 5.862637 6.699684 5.493677 5.434110 6.771170 5.463126 5.762389 4.116384 7.978727 3.784201 2.592656 3.128425 0.000000 5.793649 4.303146 9.875772 4.009562 2.717704 4.076269 4.449545 5.053977 2.720964 4.557089 2.187756 6.690553 3.494154 1.090214 7.442000 7.895335 9.028023 8.875000 7.958852 10.431327 10.986338 10.452153 2.047087 4.775600 5.515345 4.106312 4.528020 6.021681 5.072239 5.241146 3.796715 6.302352 4.339117 3.801804 3.804078 1.768183 0.000000 6.659304 5.505709 10.967251 5.308300 3.851200 5.082536 6.033728 6.163184 3.240138 5.610857 2.148254 7.546609 2.785052 1.096806 8.539662 8.554548 9.801084 9.878491 8.321809 11.112233 11.660436 11.161123 3.471207 5.507467 7.070310 5.757196 6.163827 7.194434 6.217357 6.064283 4.115281 7.069470 3.788534 3.139749 2.598042 1.756479 1.769221 0.000000 2.518995 3.128765 2.814316 4.623179 5.301201 4.044867 4.312014 5.490269 6.614114 2.982169 7.727762 2.176700 9.025171 8.040277 1.093107 3.106469 3.115899 2.143801 4.437533 4.465257 5.006871 4.708831 5.350203 4.428194 3.754509 4.090548 5.331843 5.126374 6.376947 5.964754 6.821322 2.966296 9.022258 9.800626 9.477616 8.880503 7.285123 8.513015 0.000000 3.230874 3.164615 2.758751 5.654905 5.983939 4.930546 5.237977 6.789292 7.316655 3.548205 8.239281 2.207536 9.598765 8.276189 1.091121 3.236138 3.218951 2.161095 4.606422 4.583909 5.580856 5.673442 5.742920 5.456929 4.909847 4.662242 6.223825 6.607178 7.622074 7.264946 7.712587 2.386104 9.756603 10.386051 9.906359 9.146900 7.425227 8.588675 1.766227 0.000000 3.966483 5.877574 5.134520 7.359889 7.264155 5.939069 8.055314 7.941859 7.801838 5.214814 8.700064 3.525101 9.450314 9.326511 4.564617 2.151054 2.732908 4.149484 1.090435 2.817186 3.260126 3.532400 7.584840 5.481400 7.906397 7.935353 9.126217 7.872136 9.020424 7.648845 7.649969 3.874344 9.207600 10.513585 9.445710 10.399167 9.018399 9.311998 5.188101 5.349726 0.000000 3.248474 4.702950 5.507180 6.559490 6.175004 5.053656 7.255571 7.390049 6.709071 4.217084 7.451797 2.840332 8.273959 7.896181 4.223119 2.131151 3.278450 4.357912 1.095869 3.986888 4.752975 4.908947 6.330397 4.787701 7.318486 6.977284 8.304691 7.533128 8.407873 7.147993 6.752688 2.734286 8.200120 9.329464 8.185279 8.986315 7.563777 7.786003 4.935590 4.799021 1.782245 0.000000 2.689080 4.719994 5.455333 5.747186 5.618720 4.310907 6.609901 6.276759 6.084649 3.843497 7.036197 2.902681 7.783762 7.773561 4.192875 2.123991 3.227095 4.309631 1.095286 3.902545 4.127090 3.831135 6.055295 3.754567 6.565455 6.594357 7.642899 6.305958 7.342758 5.927424 5.887283 3.348887 7.510387 8.833160 7.867053 8.823412 7.522959 7.850039 4.559985 5.060466 1.773423 1.756876 0.000000 5.153646 6.882585 3.923328 8.676139 8.831960 7.414536 9.039755 9.301380 9.623593 6.438008 10.599875 4.208332 11.504825 11.110213 4.526846 2.801173 2.138853 3.420364 2.989633 1.096550 2.129039 3.210532 9.044874 7.131820 8.668081 8.848188 10.129657 9.023375 10.380726 9.203186 9.543628 4.651255 11.305475 12.534056 11.571577 12.164140 10.637909 11.162363 5.253627 5.176034 2.352633 3.617969 3.837321 0.000000 5.506447 7.036868 2.649365 8.838632 9.227286 7.779318 8.935261 9.465873 10.211577 6.715726 11.269903 4.440274 12.309559 11.719994 4.141470 3.376966 2.120621 2.690328 4.185644 1.096075 2.127486 3.255504 9.387886 7.641548 8.396230 8.735842 9.995727 9.037426 10.508310 9.543858 10.183772 5.017458 12.140677 13.282715 12.493340 12.725692 11.126907 11.890892 4.764525 4.688748 3.842487 4.879734 4.949194 1.749479 0.000000 6.298117 8.284483 4.519036 9.377341 9.853051 8.331607 9.746426 9.648343 10.612391 7.628574 11.748645 5.705080 12.578150 12.477406 5.705319 4.390453 3.495797 4.416720 4.631506 2.195423 1.088614 2.090463 10.265723 7.887816 9.163646 9.800712 10.778026 9.131524 10.716746 9.518706 10.329026 6.477951 12.199146 13.574464 12.792482 13.480234 12.051803 12.684703 6.035546 6.539686 3.950464 5.569546 5.021949 2.527441 2.475055 0.000000 5.595606 7.732056 5.076231 8.001447 8.664958 7.154549 8.507556 7.948841 9.314121 6.835365 10.545916 5.562291 11.283395 11.472710 5.639274 4.529658 4.039284 4.767179 4.711197 3.519583 2.106376 1.085273 9.277068 6.558666 7.883160 8.811794 9.452071 7.335225 8.979247 7.746484 8.862316 6.541878 10.771037 12.217856 11.643671 12.399099 11.139946 11.826217 5.568752 6.668472 4.351056 5.801341 4.568627 4.107289 4.140151 2.419830 0.000000 3.777364 5.887725 3.926801 6.403588 7.011310 5.479904 6.865227 6.581481 7.786517 5.024998 9.008676 3.761116 9.880745 9.824337 3.911170 2.918243 2.652528 3.307697 3.373348 2.827942 2.120020 1.085807 7.539879 5.010752 6.309298 7.073422 7.865283 6.065453 7.646203 6.479733 7.473167 4.778774 9.488663 10.814345 10.244551 10.763208 9.420029 10.182669 3.851188 4.979085 3.397031 4.450691 3.229187 3.547308 3.624334 3.074434 1.849358 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 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0.5378423 0.1124704 0.1085433 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 -965.649271699529 -965.649271700 1 9.613158894004e+02 -5.793394412070e+03 2.093382630026e+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 6.22D-06. 32 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 7.25D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 9.30D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 866 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. 381.465 31.951 301.714 12.215 2.981 284.053 386.616 35.850 322.816 11.797 4.727 309.334 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61262.100S Wed Oct 9 21:54:29 2024 -19.17473 -19.11868 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 -10.19909 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11463 -1.04803 -1.02841 -0.88516 -0.87231 -0.80706 -0.80250 -0.76087 -0.74681 -0.73355 -0.70996 -0.69094 -0.68713 -0.68063 -0.67350 -0.63092 -0.57802 -0.56609 -0.56161 -0.55256 -0.53593 -0.51209 -0.50168 -0.49225 -0.48022 -0.47430 -0.46694 -0.46351 -0.46174 -0.44910 -0.44336 -0.43025 -0.42756 -0.42603 -0.41650 -0.41472 -0.40733 -0.40112 -0.39760 -0.39293 -0.39010 -0.38462 -0.38187 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34187 -0.32814 -0.32023 -0.31921 -0.29482 -0.28210 -0.26963 -0.26483 -0.26134 -0.22752 -0.06003 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3.81572 3.82831 3.83403 3.83968 3.84350 3.85211 3.85531 3.86926 3.88786 3.92794 3.98998 4.04983 4.08072 4.14902 4.19820 4.21116 4.26793 4.28123 4.30328 4.31465 4.40677 4.44955 4.53787 4.57327 4.59725 5.07919 5.09325 5.11750 5.22054 5.29876 5.40438 5.66328 5.73933 5.89633 23.65227 23.69731 23.77737 23.80750 23.83237 23.87024 23.88039 23.89156 23.91270 23.93966 23.95298 23.97513 23.98620 23.99476 23.99768 24.01681 24.20348 24.24813 24.27414 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 0.105021 -0.320434 -0.415086 0.267267 0.540850 -0.095835 -0.585041 -0.584697 -0.180372 -0.452242 0.150175 -0.482963 -0.642941 -0.770462 -0.092552 0.123279 1.118468 -0.215810 -0.582598 -0.887800 0.045277 -0.491909 0.165796 0.184498 0.155899 0.158795 0.159891 0.161258 0.159487 0.149237 0.129692 0.227136 0.147988 0.158489 0.156258 0.161669 0.150832 0.160739 0.235553 0.220494 0.175207 0.186690 0.195381 0.189713 0.185486 0.160495 0.156275 0.157447 -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 0.105021 -0.320434 -0.415086 0.267267 0.706646 0.088664 -0.110456 -0.114716 -0.050679 -0.452242 0.150175 -0.255827 -0.180206 -0.297221 0.363495 0.123279 1.118468 -0.215810 -0.025320 -0.512601 0.205772 -0.178188 0.00000 -1.51308620e+00 -2.10625857e+00 4.04918975e-01 3.81465240e+02 3.19510127e+01 3.01714005e+02 1.22150833e+01 2.98050552e+00 2.84053463e+02 -6.7924 -4.3449 0.0002 0.0007 0.0009 4.4055 12.5248 21.3418 29.6091 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 11.7682 20.9649 29.5042 35.5324 40.1722 64.3701 77.9937 90.0844 97.3162 107.7181 125.0257 127.9097 136.6703 145.8707 165.6116 172.7206 184.9339 205.6386 220.0753 246.4529 272.6383 290.8537 295.7690 303.1457 333.8707 348.9042 356.8396 373.9611 403.7846 439.3625 445.4348 467.5517 503.8437 517.0932 524.6865 551.2148 553.5779 582.9560 591.4014 634.4861 657.7251 706.6874 738.2947 763.8569 791.3001 834.5513 839.8003 870.9362 877.9396 898.1248 911.4560 926.6820 944.6561 962.1087 969.0033 974.8148 979.7479 989.3601 1008.2732 1012.1854 1028.5553 1036.5890 1039.6584 1048.2111 1062.3636 1062.9391 1077.8734 1089.3298 1097.7666 1099.6548 1113.2703 1130.7926 1164.1810 1174.5112 1187.8316 1209.6516 1212.5440 1237.6759 1260.4214 1274.8290 1316.1469 1318.2687 1321.5196 1337.7602 1348.4672 1365.8209 1376.4248 1397.8256 1408.5778 1410.8508 1413.3031 1416.7221 1421.7269 1428.8901 1439.2742 1454.5865 1458.4871 1459.2903 1462.7201 1470.8527 1476.0376 1476.3571 1480.0325 1483.3406 1486.0002 1495.0504 1501.6196 1676.1623 1691.8296 1708.1979 1716.3080 1718.5289 3000.1107 3008.8109 3016.9768 3017.8604 3021.2534 3021.9570 3042.5115 3046.6944 3046.9492 3064.3602 3069.0161 3069.7768 3070.6007 3074.3225 3088.9389 3107.2891 3113.4342 3116.0583 3120.8924 3122.2564 3122.4278 3132.9002 3136.9147 3163.3415 3171.3228 3207.2121 4.1938 4.5314 3.7471 3.4664 3.9541 4.3374 3.0143 5.1102 3.1586 1.5533 1.0819 1.8405 2.7368 1.9657 2.6585 2.1793 1.3055 1.4618 2.4271 1.3722 3.3773 2.2473 3.4488 2.9760 3.2255 5.1066 3.1335 3.4727 2.5144 2.7959 2.9432 2.4277 3.4426 3.1350 2.2789 2.9763 1.5659 2.8348 3.6239 4.3051 3.9133 4.6432 3.6704 4.1002 4.0232 3.5048 3.4201 2.2823 1.9357 2.7314 2.4865 3.2974 1.3723 1.8146 1.4007 1.8633 1.6042 1.5731 1.6353 1.3821 1.1696 1.9818 2.1701 2.3224 1.6702 2.3036 1.7307 1.8162 1.5749 1.5549 2.0393 1.8744 2.1701 2.5572 1.4254 1.9416 2.1683 1.2880 2.5040 1.6404 1.9751 1.3942 1.8486 1.8426 1.3845 1.3608 1.7572 1.3822 1.3366 1.5590 1.3690 1.2546 1.2336 1.1119 1.1959 1.6629 1.0926 1.0444 1.1222 1.0859 1.0422 1.0455 1.0723 1.0649 1.1003 1.0649 1.2155 8.2205 4.7345 9.8770 7.0065 10.4473 1.0381 1.0416 1.0390 1.0607 1.0388 1.0394 1.0998 1.0999 1.0993 1.0626 1.0929 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 0.0430 0.0383 0.0263 0.0364 0.0693 0.0491 0.1479 0.1120 0.1778 0.1611 0.2118 0.3663 0.2351 0.2861 0.2415 0.3180 0.3441 0.3127 0.5149 0.4939 0.3696 0.5328 0.2827 0.5676 0.7468 1.0211 0.9974 1.3662 1.1787 1.4095 1.4842 1.4382 1.4212 1.0200 0.8791 1.2981 1.2171 1.6684 0.7215 0.9896 0.7749 1.0433 0.9073 0.9072 0.9795 0.8343 0.7290 1.2547 1.3820 1.5035 1.1106 1.5335 1.1847 1.2698 1.1182 1.1078 1.4892 1.4121 1.7329 2.0784 1.1849 1.6739 1.8783 1.1624 2.3438 1.5708 2.0158 1.4275 1.9021 1.9428 1.4833 1.4956 1.9614 1.5912 1.5625 1.8283 1.6111 1.4837 1.4691 1.3375 1.4597 2.0729 1.3694 1.3104 1.4146 1.3841 1.3378 1.3426 1.3839 1.3805 1.4316 1.4024 1.6148 13.6076 7.9843 16.9805 12.1603 18.1790 5.5049 5.5555 5.5720 5.6918 5.5865 5.5928 5.9985 6.0152 6.0132 5.8789 6.0652 6.1176 6.0567 6.1343 6.1871 6.2535 6.2978 6.2713 6.1009 6.3192 6.3048 6.2882 6.3063 6.4158 6.4439 6.7607 0.5485 1.7665 1.0276 0.5927 2.0492 3.9760 0.8318 2.4056 5.4634 0.7135 0.9222 0.4863 0.8230 0.4106 5.2980 0.5367 1.8858 0.5339 2.6286 1.7589 1.7242 4.3189 8.3990 1.3402 7.5847 23.3803 1.1164 6.4331 3.7816 2.2980 6.8713 2.3890 14.8143 3.8326 2.0810 25.6033 14.5841 0.6836 5.7356 16.6405 2.3657 7.3921 12.2215 42.0552 9.3274 6.0091 29.0170 10.5162 79.8045 23.1704 2.2255 27.7811 87.1987 15.1178 1.5390 11.1048 35.9391 14.2586 95.8695 29.8942 31.4058 11.2970 62.6389 15.1381 7.8288 2.5123 2.2200 41.0695 14.9987 22.5832 30.7404 349.1431 318.3603 349.9669 35.8822 60.2427 79.2587 43.8338 47.4399 6.8018 81.9149 16.0187 54.8050 5.4081 31.7401 33.9440 30.8678 100.8007 9.6678 72.7851 21.9272 15.3604 4.7291 18.6925 8.1923 69.7941 34.9227 0.3800 3.1101 47.8880 25.7172 10.2260 8.4359 4.3373 7.9972 27.9091 4.6305 629.5219 74.1864 354.9355 135.4784 386.8607 49.6550 81.4264 26.1480 26.6311 78.0299 10.8057 21.4841 9.2639 46.3248 5.6134 1.8881 21.6000 19.1506 72.4565 41.1389 28.7576 4.7740 35.4672 22.4482 15.8754 15.7554 16.4621 21.3538 5.9217 11.1885 18.0194 0.01 -0.09 -0.04 0.00 -0.09 -0.04 -0.07 0.06 -0.01 0.06 -0.09 0.01 0.01 -0.03 -0.01 0.00 -0.10 -0.04 0.11 -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 -0.14 0.05 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Gaussian 16 9-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 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin_S CONF229 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 1773.0932910739 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 -0.0480104476 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255498 0.000000 4.636056 5.585042 0.000000 3.608753 3.175726 7.398543 0.000000 3.732346 2.996862 8.004733 1.509458 0.000000 2.329245 2.406887 6.663543 1.536631 1.534368 0.000000 4.115291 3.141240 7.104717 1.516414 2.594536 2.641774 0.000000 4.532063 4.604788 8.147154 1.517426 2.623129 2.585430 2.531422 0.000000 4.746242 4.317955 9.239016 2.634079 1.479579 2.601883 3.894310 3.091542 0.000000 1.354292 1.217206 5.508802 2.628263 2.596226 1.473353 3.064607 3.861523 3.810415 0.000000 5.822105 5.122830 10.330325 3.822316 2.525178 3.811776 4.881790 4.308091 1.342852 4.828935 0.000000 1.454546 2.682707 3.593001 4.877023 4.966436 3.686763 5.086514 5.891411 6.043374 2.395757 7.013012 0.000000 6.971353 6.533466 11.567503 5.057703 3.893294 5.020759 6.228188 5.211999 2.479433 6.125170 1.507982 8.200935 0.000000 6.327450 5.121987 10.628489 4.459567 3.096687 4.493766 5.147653 5.260119 2.529374 5.184018 1.506445 7.324937 2.530671 0.000000 2.492654 3.154706 2.438959 5.257798 5.675607 4.426725 5.058573 6.241962 6.938111 3.142161 7.965780 1.530248 9.251357 8.199051 0.000000 2.387564 4.136143 3.480315 5.976003 6.070856 4.687681 6.364602 6.768720 6.958276 3.641048 7.948196 1.511072 8.977891 8.411781 2.419144 0.000000 3.396825 5.013350 2.405957 6.823163 7.124783 5.694493 7.018648 7.543521 8.108456 4.618914 9.155784 2.369510 10.222777 9.606391 2.430814 1.349425 0.000000 3.495653 4.624024 1.224192 6.527134 7.003703 5.638766 6.407246 7.331921 8.180566 4.457491 9.250758 2.404790 10.456281 9.580238 1.518638 2.307330 1.472245 0.000000 2.951735 4.809582 4.889695 6.372061 6.229150 4.928098 7.056313 7.057285 6.828100 4.153852 7.727111 2.598573 8.560655 8.304763 3.834584 1.486386 2.550129 3.762462 0.000000 4.756174 6.496864 3.001730 8.151208 8.476975 7.011517 8.407698 8.733286 9.369398 6.039182 10.427174 3.833272 11.401707 10.955373 3.861431 2.562057 1.496993 2.597991 3.192872 0.000000 5.219097 7.208650 3.788910 8.313212 8.785350 7.263841 8.677700 8.636584 9.580816 6.544579 10.723032 4.657844 11.596572 11.430059 4.693401 3.389508 2.537148 3.500190 3.763802 1.511478 0.000000 4.766890 6.872236 4.165511 7.487994 8.075115 6.545057 7.936911 7.631062 8.813914 6.052011 10.018859 4.570833 10.845399 10.843682 4.658468 3.496333 2.954673 3.752461 3.823139 2.541469 1.331536 0.000000 3.985135 2.616589 8.032540 2.177211 1.083787 2.188865 2.674647 3.508014 2.184180 2.685451 2.764474 4.994822 4.261490 2.763483 5.631396 6.249309 7.290481 7.057736 6.510213 8.710238 9.185593 8.596245 0.000000 2.434151 3.282060 6.839483 2.222586 2.244989 1.083120 3.515674 2.680478 2.778828 2.156012 4.040422 3.882480 4.997625 4.992261 4.777239 4.559394 5.599759 5.777889 4.557193 6.776775 6.857169 6.044684 3.093910 0.000000 4.077267 3.488555 6.455435 2.161339 3.470823 3.084613 1.095389 2.801989 4.760418 3.311342 5.852384 4.942426 7.152595 6.208150 4.658216 6.136854 6.605344 5.882028 6.973990 7.934637 8.120286 7.351796 3.653240 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10.545916 5.562291 11.283395 11.472710 5.639274 4.529658 4.039284 4.767179 4.711197 3.519583 2.106376 1.085273 9.277068 6.558666 7.883160 8.811794 9.452071 7.335225 8.979247 7.746484 8.862316 6.541878 10.771037 12.217856 11.643671 12.399099 11.139946 11.826217 5.568752 6.668472 4.351056 5.801341 4.568627 4.107289 4.140151 2.419830 0.000000 3.777364 5.887725 3.926801 6.403588 7.011310 5.479904 6.865227 6.581481 7.786517 5.024998 9.008676 3.761116 9.880745 9.824337 3.911170 2.918243 2.652528 3.307697 3.373348 2.827942 2.120020 1.085807 7.539879 5.010752 6.309298 7.073422 7.865283 6.065453 7.646203 6.479733 7.473167 4.778774 9.488663 10.814345 10.244551 10.763208 9.420029 10.182669 3.851188 4.979085 3.397031 4.450691 3.229187 3.547308 3.624334 3.074434 1.849358 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5407,-.1306,-.2165;-.7597,1.1442,-1.5474;4.6668,1.9628,-.5099;-2.5219,1.2592,1.092;-3.1505,.3416,.0715;-1.6745,.1523,.4456;-2.2937,2.7074,.7044;-2.8246,1.0784,2.5679;-4.127,-.7161,.4135;-.6324,.4583,-.55;-5.2026,-1.0816,-.3026;1.6654,.0822,-1.1139;-6.1087,-2.1873,.1773;-5.6222,-.4641,-1.611;2.3214,1.4543,-.9448;2.7319,-.9209,-.7402;3.9195,-.3242,-.5069;3.7726,1.1355,-.6307;2.407,-2.3701,-.6792;5.2227,-.9639,-.1414;5.3939,-1.2692,1.3289;4.4768,-1.1219,2.283;-3.2722,.8048,-.9007;-1.4338,-.6788,1.0972;-1.4363,3.1218,1.2457;-2.1146,2.8311,-.3636;-3.1755,3.2988,.9721;-2.0331,1.5339,3.1716;-3.7677,1.574,2.822;-2.9052,.0299,2.8591;-3.9401,-1.2472,1.3434;1.3172,-.0886,-2.1355;-5.7744,-2.6126,1.1268;-7.1344,-1.8206,.3076;-6.1597,-2.9961,-.5623;-6.6384,-.0597,-1.5296;-4.9678,.3396,-1.9492;-5.6549,-1.2278,-2.3976;1.882,1.9987,-.1049;2.2479,2.0873,-1.8306;3.2856,-2.9823,-.4734;1.9514,-2.698,-1.6204;1.6662,-2.5512,.107;5.3584,-1.8941,-.706;6.0394,-.3026,-.453;6.3779,-1.6521,1.594;4.6992,-1.3748,3.3146;3.4801,-.7445,2.075; 0.5378423 0.1124704 0.1085433 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 -965.649271699548 -965.649271700 1 9.613158902959e+02 -5.793394408501e+03 2.093382625561e+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. 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2.48868 2.50323 2.50981 2.51485 2.52076 2.53067 2.53878 2.54018 2.54922 2.55236 2.55647 2.56078 2.56630 2.57575 2.57887 2.59072 2.59436 2.60759 2.61127 2.61971 2.63368 2.63745 2.64804 2.65724 2.66685 2.67042 2.67428 2.68232 2.69353 2.70836 2.72733 2.73123 2.73567 2.74464 2.75672 2.75982 2.77188 2.77515 2.78203 2.78462 2.79694 2.82393 2.82913 2.84156 2.85596 2.85663 2.87210 2.88258 2.88532 2.89061 2.89553 2.90429 2.92231 2.92657 2.94177 2.94872 2.95369 2.96912 2.98012 2.98152 3.00543 3.01760 3.04903 3.06029 3.07478 3.07857 3.09030 3.11074 3.12448 3.12872 3.14053 3.16594 3.17060 3.17300 3.19477 3.20802 3.22270 3.23321 3.24696 3.26472 3.29743 3.31347 3.34057 3.35556 3.36182 3.37456 3.45128 3.49711 3.53033 3.55226 3.58548 3.62558 3.65802 3.67196 3.68532 3.70005 3.76702 3.76766 3.78593 3.80064 3.80776 3.81572 3.82831 3.83403 3.83968 3.84350 3.85211 3.85531 3.86926 3.88786 3.92794 3.98998 4.04983 4.08072 4.14902 4.19820 4.21116 4.26793 4.28123 4.30328 4.31465 4.40677 4.44955 4.53787 4.57327 4.59724 5.07919 5.09325 5.11750 5.22054 5.29876 5.40438 5.66328 5.73933 5.89633 23.65227 23.69731 23.77737 23.80750 23.83237 23.87024 23.88039 23.89156 23.91270 23.93966 23.95298 23.97513 23.98620 23.99476 23.99768 24.01681 24.20348 24.24813 24.27414 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 0.105021 -0.320433 -0.415086 0.267266 0.540849 -0.095835 -0.585041 -0.584697 -0.180371 -0.452242 0.150174 -0.482963 -0.642941 -0.770462 -0.092552 0.123279 1.118467 -0.215811 -0.582598 -0.887800 0.045277 -0.491909 0.165796 0.184498 0.155899 0.158795 0.159891 0.161258 0.159487 0.149237 0.129692 0.227136 0.147988 0.158489 0.156258 0.161669 0.150832 0.160739 0.235553 0.220494 0.175207 0.186690 0.195381 0.189713 0.185486 0.160495 0.156275 0.157447 -0.00000 -3.8459 -5.3536 1.0292 6.6716 -141.3113 -138.0843 -132.5878 -20.4709 -4.5176 5.7202 -3.9835 -0.7565 4.7400 -20.4709 -4.5176 5.7202 -137.1989 -14.4400 -0.4005 -31.8628 -128.8067 -13.2848 5.3729 -7.4445 0.9034 3.0567 -11450.3486 -1766.1445 -1260.3378 -551.3327 122.1701 -86.2775 31.2534 -12.7494 -5.9982 -2333.9351 -2097.0316 -493.1991 32.7137 -13.5636 5.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Bioallethrin_SCONF229 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492717 RMSD=4.275e-09 Dipole=1.5590694,1.6668575,-1.2963809 Quadrupole=-3.1087895,-1.96602,5.0748095,-7.8218117,13.6805392,1.9436462 PG=C01 [X(C19H26O3)] 0 -0.443743078 -0.0337563809 -0.226606418 0 0.7805766462 -1.9280309951 -0.2206395669 0 -4.6082999719 -1.5035177753 1.1838144028 0 2.6511560753 -0.1458673581 1.6259947879 0 3.2490968821 -0.294648259 0.2480274697 0 1.7931655066 0.1682211789 0.3905048915 0 2.3858815658 -1.4050182548 2.428292342 0 3.0186518499 1.0452314919 2.4913342097 0 4.2543613078 0.6349920363 -0.3126553585 0 0.7055889958 -0.7261840873 -0.0430669252 0 5.3038337968 0.3153714397 -1.0870586125 0 -1.6084349462 -0.7894922738 -0.660265836 0 6.2453094666 1.3815550888 -1.5879432997 0 5.6587025153 -1.0795460053 -1.5316375696 0 -2.2763545871 -1.5719407081 0.4725702604 0 -2.643583776 0.2097790832 -1.1220686305 0 -3.8287164584 0.0232828333 -0.5043089449 0 -3.7081832662 -1.0658883011 0.478891453 0 -2.2955406605 1.226553977 -2.1488971324 0 -5.1058734114 0.7790199279 -0.701079854 0 -5.2103121498 2.070060748 0.0779406972 0 -4.2558375565 2.6308879613 0.8178312261 0 3.3229140953 -1.3263484542 -0.0756083161 0 1.5923159241 1.220170632 0.2286096555 0 1.5462749573 -1.2555002799 3.1157390589 0 2.159990328 -2.2637242813 1.7961128991 0 3.2696314413 -1.6471900603 3.0278086294 0 2.2469444741 1.2097919674 3.2501480945 0 3.9643686238 0.8556712459 3.0102441406 0 3.1265695664 1.9680218076 1.9192651588 0 4.1147029363 1.6845488884 -0.0664138933 0 -1.301379278 -1.4354614702 -1.4863522219 0 5.957615506 2.3795250024 -1.2481116889 0 7.2701879705 1.1856887843 -1.2492493975 0 6.2765737442 1.3879645986 -2.6845578956 0 6.6715306043 -1.3363896501 -1.1983055968 0 4.9790738974 -1.8469031877 -1.1603759805 0 5.6691154259 -1.1374040706 -2.6268666503 0 -1.8096639087 -1.3451439481 1.434675422 0 -2.2495241024 -2.6537724682 0.3330525065 0 -3.1556924458 1.8293828048 -2.4417888017 0 -1.8755287404 0.7418482588 -3.0374796577 0 -1.5195760418 1.8950264577 -1.7607289168 0 -5.251957594 1.0037633995 -1.7643632321 0 -5.9444523366 0.1345947572 -0.4131880144 0 -6.1765757649 2.5646318581 -0.0046107546 0 -4.4307060318 3.567265727 1.3378656962 0 -3.2743974698 2.1813835495 0.9348696145 Gaussian 16 9-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:-.4437,-.0338,-.2266;.7806,-1.928,-.2206;-4.6083,-1.5035,1.1838;2.6512,-.1459,1.626;3.2491,-.2946,.248;1.7932,.1682,.3905;2.3859,-1.405,2.4283;3.0187,1.0452,2.4913;4.2544,.635,-.3127;.7056,-.7262,-.0431;5.3038,.3154,-1.0871;-1.6084,-.7895,-.6603;6.2453,1.3816,-1.5879;5.6587,-1.0795,-1.5316;-2.2764,-1.5719,.4726;-2.6436,.2098,-1.1221;-3.8287,.0233,-.5043;-3.7082,-1.0659,.4789;-2.2955,1.2266,-2.1489;-5.1059,.779,-.7011;-5.2103,2.0701,.0779;-4.2558,2.6309,.8178;3.3229,-1.3263,-.0756;1.5923,1.2202,.2286;1.5463,-1.2555,3.1157;2.16,-2.2637,1.7961;3.2696,-1.6472,3.0278;2.2469,1.2098,3.2501;3.9644,.8557,3.0102;3.1266,1.968,1.9193;4.1147,1.6845,-.0664;-1.3014,-1.4355,-1.4864;5.9576,2.3795,-1.2481;7.2702,1.1857,-1.2492;6.2766,1.388,-2.6846;6.6715,-1.3364,-1.1983;4.9791,-1.8469,-1.1604;5.6691,-1.1374,-2.6269;-1.8097,-1.3451,1.4347;-2.2495,-2.6538,.3331;-3.1557,1.8294,-2.4418;-1.8755,.7418,-3.0375;-1.5196,1.895,-1.7607;-5.252,1.0038,-1.7644;-5.9445,.1346,-.4132;-6.1766,2.5646,-.0046;-4.4307,3.5673,1.3379;-3.2744,2.1814,.9349; 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 CONF229 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 1773.0932910739 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 -0.0480104476 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255498 0.000000 4.636056 5.585042 0.000000 3.608753 3.175726 7.398543 0.000000 3.732346 2.996862 8.004733 1.509458 0.000000 2.329245 2.406887 6.663543 1.536631 1.534368 0.000000 4.115291 3.141240 7.104717 1.516414 2.594536 2.641774 0.000000 4.532063 4.604788 8.147154 1.517426 2.623129 2.585430 2.531422 0.000000 4.746242 4.317955 9.239016 2.634079 1.479579 2.601883 3.894310 3.091542 0.000000 1.354292 1.217206 5.508802 2.628263 2.596226 1.473353 3.064607 3.861523 3.810415 0.000000 5.822105 5.122830 10.330325 3.822316 2.525178 3.811776 4.881790 4.308091 1.342852 4.828935 0.000000 1.454546 2.682707 3.593001 4.877023 4.966436 3.686763 5.086514 5.891411 6.043374 2.395757 7.013012 0.000000 6.971353 6.533466 11.567503 5.057703 3.893294 5.020759 6.228188 5.211999 2.479433 6.125170 1.507982 8.200935 0.000000 6.327450 5.121987 10.628489 4.459567 3.096687 4.493766 5.147653 5.260119 2.529374 5.184018 1.506445 7.324937 2.530671 0.000000 2.492654 3.154706 2.438959 5.257798 5.675607 4.426725 5.058573 6.241962 6.938111 3.142161 7.965780 1.530248 9.251357 8.199051 0.000000 2.387564 4.136143 3.480315 5.976003 6.070856 4.687681 6.364602 6.768720 6.958276 3.641048 7.948196 1.511072 8.977891 8.411781 2.419144 0.000000 3.396825 5.013350 2.405957 6.823163 7.124783 5.694493 7.018648 7.543521 8.108456 4.618914 9.155784 2.369510 10.222777 9.606391 2.430814 1.349425 0.000000 3.495653 4.624024 1.224192 6.527134 7.003703 5.638766 6.407246 7.331921 8.180566 4.457491 9.250758 2.404790 10.456281 9.580238 1.518638 2.307330 1.472245 0.000000 2.951735 4.809582 4.889695 6.372061 6.229150 4.928098 7.056313 7.057285 6.828100 4.153852 7.727111 2.598573 8.560655 8.304763 3.834584 1.486386 2.550129 3.762462 0.000000 4.756174 6.496864 3.001730 8.151208 8.476975 7.011517 8.407698 8.733286 9.369398 6.039182 10.427174 3.833272 11.401707 10.955373 3.861431 2.562057 1.496993 2.597991 3.192872 0.000000 5.219097 7.208650 3.788910 8.313212 8.785350 7.263841 8.677700 8.636584 9.580816 6.544579 10.723032 4.657844 11.596572 11.430059 4.693401 3.389508 2.537148 3.500190 3.763802 1.511478 0.000000 4.766890 6.872236 4.165511 7.487994 8.075115 6.545057 7.936911 7.631062 8.813914 6.052011 10.018859 4.570833 10.845399 10.843682 4.658468 3.496333 2.954673 3.752461 3.823139 2.541469 1.331536 0.000000 3.985135 2.616589 8.032540 2.177211 1.083787 2.188865 2.674647 3.508014 2.184180 2.685451 2.764474 4.994822 4.261490 2.763483 5.631396 6.249309 7.290481 7.057736 6.510213 8.710238 9.185593 8.596245 0.000000 2.434151 3.282060 6.839483 2.222586 2.244989 1.083120 3.515674 2.680478 2.778828 2.156012 4.040422 3.882480 4.997625 4.992261 4.777239 4.559394 5.599759 5.777889 4.557193 6.776775 6.857169 6.044684 3.093910 0.000000 4.077267 3.488555 6.455435 2.161339 3.470823 3.084613 1.095389 2.801989 4.760418 3.311342 5.852384 4.942426 7.152595 6.208150 4.658216 6.136854 6.605344 5.882028 6.973990 7.934637 8.120286 7.351796 3.653240 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0.000000 4.621581 5.026142 8.510034 2.186448 2.815621 2.711892 3.490720 1.091078 2.833788 4.119544 4.063215 6.056247 4.729798 5.254341 6.619354 6.755427 7.617856 7.615322 6.819017 8.720840 8.538412 7.493496 3.856287 2.402401 3.784174 4.342478 3.784058 1.766324 1.769030 0.000000 4.874183 4.918426 9.371106 2.890785 2.182972 2.810260 4.331028 2.855194 1.087064 4.175432 2.080960 6.263214 2.635591 3.488701 7.193111 6.997413 8.127082 8.310223 6.755569 9.286647 9.334097 8.470147 3.113281 2.581690 5.036547 4.783176 4.624807 3.835818 3.189900 2.235998 0.000000 2.070574 2.485798 4.250899 5.193486 5.001636 3.958611 5.377849 6.374833 6.044055 2.571783 6.844976 1.092693 8.055955 6.969323 2.192392 2.154305 3.078925 3.129133 2.917816 4.471550 5.478636 5.529311 4.835927 4.285668 5.414865 4.841660 6.427800 6.482469 7.293612 6.541304 6.409730 0.000000 6.916993 6.812670 11.516547 5.056755 4.089708 4.991750 6.371499 4.939767 2.611427 6.219433 2.171197 8.223950 1.092793 3.483520 9.293712 8.871545 10.093434 10.405819 8.381846 11.192035 11.250635 10.423336 4.695734 4.751910 7.191420 6.726739 6.459349 5.947411 4.942546 4.268071 2.296895 8.203895 0.000000 7.876394 7.271062 12.419747 5.601386 4.538988 5.807048 6.640220 5.664561 3.205571 6.942917 2.156457 9.114724 1.097020 2.794265 10.084922 9.962502 11.184445 11.339343 9.608028 12.394868 12.581988 11.798758 4.823768 5.867153 7.601033 6.876540 6.505604 6.743748 5.401911 5.274571 3.406618 8.966516 1.774287 0.000000 7.295579 6.875515 11.908209 5.837564 4.538376 5.571780 7.005675 6.125470 3.206592 6.517896 2.156080 8.426888 1.097079 2.792776 9.585462 9.132289 10.427499 10.757517 8.590351 11.570009 11.834070 11.168853 4.785208 5.518784 7.937700 7.096302 7.133372 7.175681 6.169311 5.608403 3.408273 8.175133 1.774346 1.757355 0.000000 7.298505 6.000767 11.529831 5.055435 3.858777 5.346646 5.614598 5.712187 3.242442 6.107322 2.147390 8.315432 2.778616 1.096768 9.105600 9.442871 10.610633 10.517824 9.374469 11.976203 12.426218 11.798791 3.531824 5.862637 6.699684 5.493677 5.434110 6.771170 5.463126 5.762389 4.116384 7.978727 3.784201 2.592656 3.128425 0.000000 5.793649 4.303146 9.875772 4.009562 2.717704 4.076269 4.449545 5.053977 2.720964 4.557089 2.187756 6.690553 3.494154 1.090214 7.442000 7.895335 9.028023 8.875000 7.958852 10.431327 10.986338 10.452153 2.047087 4.775600 5.515345 4.106312 4.528020 6.021681 5.072239 5.241146 3.796715 6.302352 4.339117 3.801804 3.804078 1.768183 0.000000 6.659304 5.505709 10.967251 5.308300 3.851200 5.082536 6.033728 6.163184 3.240138 5.610857 2.148254 7.546609 2.785052 1.096806 8.539662 8.554548 9.801084 9.878491 8.321809 11.112233 11.660436 11.161123 3.471207 5.507467 7.070310 5.757196 6.163827 7.194434 6.217357 6.064283 4.115281 7.069470 3.788534 3.139749 2.598042 1.756479 1.769221 0.000000 2.518995 3.128765 2.814316 4.623179 5.301201 4.044867 4.312014 5.490269 6.614114 2.982169 7.727762 2.176700 9.025171 8.040277 1.093107 3.106469 3.115899 2.143801 4.437533 4.465257 5.006871 4.708831 5.350203 4.428194 3.754509 4.090548 5.331843 5.126374 6.376947 5.964754 6.821322 2.966296 9.022258 9.800626 9.477616 8.880503 7.285123 8.513015 0.000000 3.230874 3.164615 2.758751 5.654905 5.983939 4.930546 5.237977 6.789292 7.316655 3.548205 8.239281 2.207536 9.598765 8.276189 1.091121 3.236138 3.218951 2.161095 4.606422 4.583909 5.580856 5.673442 5.742920 5.456929 4.909847 4.662242 6.223825 6.607178 7.622074 7.264946 7.712587 2.386104 9.756603 10.386051 9.906359 9.146900 7.425227 8.588675 1.766227 0.000000 3.966483 5.877574 5.134520 7.359889 7.264155 5.939069 8.055314 7.941859 7.801838 5.214814 8.700064 3.525101 9.450314 9.326511 4.564617 2.151054 2.732908 4.149484 1.090435 2.817186 3.260126 3.532400 7.584840 5.481400 7.906397 7.935353 9.126217 7.872136 9.020424 7.648845 7.649969 3.874344 9.207600 10.513585 9.445710 10.399167 9.018399 9.311998 5.188101 5.349726 0.000000 3.248474 4.702950 5.507180 6.559490 6.175004 5.053656 7.255571 7.390049 6.709071 4.217084 7.451797 2.840332 8.273959 7.896181 4.223119 2.131151 3.278450 4.357912 1.095869 3.986888 4.752975 4.908947 6.330397 4.787701 7.318486 6.977284 8.304691 7.533128 8.407873 7.147993 6.752688 2.734286 8.200120 9.329464 8.185279 8.986315 7.563777 7.786003 4.935590 4.799021 1.782245 0.000000 2.689080 4.719994 5.455333 5.747186 5.618720 4.310907 6.609901 6.276759 6.084649 3.843497 7.036197 2.902681 7.783762 7.773561 4.192875 2.123991 3.227095 4.309631 1.095286 3.902545 4.127090 3.831135 6.055295 3.754567 6.565455 6.594357 7.642899 6.305958 7.342758 5.927424 5.887283 3.348887 7.510387 8.833160 7.867053 8.823412 7.522959 7.850039 4.559985 5.060466 1.773423 1.756876 0.000000 5.153646 6.882585 3.923328 8.676139 8.831960 7.414536 9.039755 9.301380 9.623593 6.438008 10.599875 4.208332 11.504825 11.110213 4.526846 2.801173 2.138853 3.420364 2.989633 1.096550 2.129039 3.210532 9.044874 7.131820 8.668081 8.848188 10.129657 9.023375 10.380726 9.203186 9.543628 4.651255 11.305475 12.534056 11.571577 12.164140 10.637909 11.162363 5.253627 5.176034 2.352633 3.617969 3.837321 0.000000 5.506447 7.036868 2.649365 8.838632 9.227286 7.779318 8.935261 9.465873 10.211577 6.715726 11.269903 4.440274 12.309559 11.719994 4.141470 3.376966 2.120621 2.690328 4.185644 1.096075 2.127486 3.255504 9.387886 7.641548 8.396230 8.735842 9.995727 9.037426 10.508310 9.543858 10.183772 5.017458 12.140677 13.282715 12.493340 12.725692 11.126907 11.890892 4.764525 4.688748 3.842487 4.879734 4.949194 1.749479 0.000000 6.298117 8.284483 4.519036 9.377341 9.853051 8.331607 9.746426 9.648343 10.612391 7.628574 11.748645 5.705080 12.578150 12.477406 5.705319 4.390453 3.495797 4.416720 4.631506 2.195423 1.088614 2.090463 10.265723 7.887816 9.163646 9.800712 10.778026 9.131524 10.716746 9.518706 10.329026 6.477951 12.199146 13.574464 12.792482 13.480234 12.051803 12.684703 6.035546 6.539686 3.950464 5.569546 5.021949 2.527441 2.475055 0.000000 5.595606 7.732056 5.076231 8.001447 8.664958 7.154549 8.507556 7.948841 9.314121 6.835365 10.545916 5.562291 11.283395 11.472710 5.639274 4.529658 4.039284 4.767179 4.711197 3.519583 2.106376 1.085273 9.277068 6.558666 7.883160 8.811794 9.452071 7.335225 8.979247 7.746484 8.862316 6.541878 10.771037 12.217856 11.643671 12.399099 11.139946 11.826217 5.568752 6.668472 4.351056 5.801341 4.568627 4.107289 4.140151 2.419830 0.000000 3.777364 5.887725 3.926801 6.403588 7.011310 5.479904 6.865227 6.581481 7.786517 5.024998 9.008676 3.761116 9.880745 9.824337 3.911170 2.918243 2.652528 3.307697 3.373348 2.827942 2.120020 1.085807 7.539879 5.010752 6.309298 7.073422 7.865283 6.065453 7.646203 6.479733 7.473167 4.778774 9.488663 10.814345 10.244551 10.763208 9.420029 10.182669 3.851188 4.979085 3.397031 4.450691 3.229187 3.547308 3.624334 3.074434 1.849358 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5407,-.1306,-.2165;-.7597,1.1442,-1.5474;4.6668,1.9628,-.5099;-2.5219,1.2592,1.092;-3.1505,.3416,.0715;-1.6745,.1523,.4456;-2.2937,2.7074,.7044;-2.8246,1.0784,2.5679;-4.127,-.7161,.4135;-.6324,.4583,-.55;-5.2026,-1.0816,-.3026;1.6654,.0822,-1.1139;-6.1087,-2.1873,.1773;-5.6222,-.4641,-1.611;2.3214,1.4543,-.9448;2.7319,-.9209,-.7402;3.9195,-.3242,-.5069;3.7726,1.1355,-.6307;2.407,-2.3701,-.6792;5.2227,-.9639,-.1414;5.3939,-1.2692,1.3289;4.4768,-1.1219,2.283;-3.2722,.8048,-.9007;-1.4338,-.6788,1.0972;-1.4363,3.1218,1.2457;-2.1146,2.8311,-.3636;-3.1755,3.2988,.9721;-2.0331,1.5339,3.1716;-3.7677,1.574,2.822;-2.9052,.0299,2.8591;-3.9401,-1.2472,1.3434;1.3172,-.0886,-2.1355;-5.7744,-2.6126,1.1268;-7.1344,-1.8206,.3076;-6.1597,-2.9961,-.5623;-6.6384,-.0597,-1.5296;-4.9678,.3396,-1.9492;-5.6549,-1.2278,-2.3976;1.882,1.9987,-.1049;2.2479,2.0873,-1.8306;3.2856,-2.9823,-.4734;1.9514,-2.698,-1.6204;1.6662,-2.5512,.107;5.3584,-1.8941,-.706;6.0394,-.3026,-.453;6.3779,-1.6521,1.594;4.6992,-1.3748,3.3146;3.4801,-.7445,2.075; 0.5378423 0.1124704 0.1085433 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 -965.649271699547 -965.649271700 1 9.613158902959e+02 -5.793394408501e+03 2.093382625561e+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 308.54 0.0007 0.000 80 83 0.27383 81 83 0.63333 -965.501595418 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 0.19842 80 83 0.61166 81 83 -0.29145 4 Singlet-A 5.0466 245.68 0.2052 0.000 82 84 0.69514 5 Singlet-A 5.3114 233.43 0.3314 0.000 77 83 -0.13788 79 83 0.64744 80 83 -0.19558 6 Singlet-A 5.5004 225.41 0.0247 0.000 78 83 0.68584 7 Singlet-A 5.5835 222.06 0.0223 0.000 82 85 -0.34673 82 86 0.45277 82 87 0.38065 82 89 0.10106 8 Singlet-A 5.7449 215.82 0.0424 0.000 77 83 0.42065 77 84 0.39267 78 84 -0.17210 79 84 -0.27370 81 84 -0.14984 9 Singlet-A 5.7846 214.34 0.0384 0.000 77 83 0.53627 77 84 -0.29326 78 84 0.15140 79 84 0.23134 81 84 0.13043 10 Singlet-A 5.8760 211.00 0.0340 0.000 82 85 0.57003 82 86 0.12630 82 87 0.29631 82 88 -0.20846 82 89 0.10463 PT23336.600S Wed Oct 9 22:44:43 2024 -19.17473 -19.11868 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 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0.11984 0.12487 0.12695 0.13132 0.13191 0.13279 0.13645 0.13756 0.13875 0.14140 0.14573 0.14607 0.14970 0.15420 0.15676 0.16168 0.16373 0.16980 0.17151 0.17612 0.17972 0.18056 0.18606 0.18620 0.18700 0.19443 0.19637 0.19852 0.19880 0.20023 0.20308 0.20620 0.20861 0.21133 0.21527 0.21722 0.21769 0.22040 0.22198 0.22413 0.22831 0.23216 0.23482 0.23743 0.23900 0.24209 0.24421 0.24610 0.24969 0.25206 0.25323 0.25628 0.25968 0.26171 0.26575 0.26909 0.27036 0.27326 0.27659 0.27877 0.28225 0.28422 0.28493 0.28806 0.29437 0.29629 0.30090 0.30432 0.30796 0.30930 0.31108 0.31783 0.31942 0.32186 0.32938 0.33001 0.33489 0.33814 0.34446 0.35308 0.35510 0.35760 0.35954 0.36584 0.36850 0.37238 0.37710 0.38205 0.38974 0.39407 0.39985 0.40321 0.40487 0.41240 0.42482 0.42918 0.43549 0.43632 0.44320 0.45096 0.46125 0.46404 0.46697 0.47431 0.48089 0.48358 0.49379 0.50326 0.50731 0.51166 0.52133 0.52863 0.53066 0.53360 0.54590 0.54879 0.55093 0.55857 0.56481 0.56980 0.57370 0.57914 0.58333 0.59104 0.59600 0.60221 0.60962 0.61206 0.61898 0.62407 0.62923 0.63032 0.63440 0.63726 0.64233 0.64866 0.65522 0.65753 0.66007 0.66632 0.66801 0.67062 0.67410 0.67895 0.68145 0.68752 0.69159 0.69400 0.69714 0.70214 0.70283 0.70689 0.71611 0.71949 0.72211 0.72336 0.73098 0.73507 0.73725 0.73925 0.74394 0.74801 0.75082 0.75144 0.75758 0.76323 0.76656 0.77288 0.77722 0.79353 0.79646 0.80564 0.80860 0.81276 0.82121 0.82984 0.83482 0.84016 0.84642 0.85230 0.86235 0.87862 0.88199 0.89249 0.89589 0.91420 0.92516 0.93741 0.94664 0.94800 0.95370 0.96994 0.98581 0.98821 1.00433 1.01071 1.01957 1.03380 1.04298 1.05344 1.07397 1.09084 1.09382 1.09669 1.10288 1.11171 1.13315 1.14138 1.14863 1.15449 1.16194 1.16832 1.16968 1.18197 1.18714 1.21139 1.22230 1.23985 1.25327 1.26158 1.27941 1.28065 1.30256 1.32243 1.32386 1.33415 1.34082 1.35531 1.36399 1.37529 1.39643 1.40506 1.40895 1.41517 1.42272 1.43367 1.43966 1.44978 1.46014 1.46202 1.46715 1.46796 1.47251 1.47714 1.47755 1.48293 1.49845 1.50221 1.50466 1.51317 1.51919 1.52514 1.52985 1.53278 1.54678 1.55698 1.56643 1.57719 1.58028 1.58585 1.58814 1.59435 1.59843 1.61236 1.62003 1.62147 1.62976 1.63586 1.64326 1.64765 1.65255 1.65654 1.66390 1.67333 1.67830 1.68262 1.69191 1.69585 1.70279 1.70328 1.71666 1.72026 1.72238 1.72873 1.73711 1.74357 1.75021 1.76019 1.76295 1.76780 1.77167 1.78416 1.78650 1.79982 1.81182 1.81714 1.82673 1.83138 1.83309 1.85143 1.85847 1.86033 1.87444 1.88109 1.89088 1.90152 1.90232 1.91090 1.92250 1.92714 1.94237 1.95349 1.96435 1.97382 1.98181 2.00635 2.01094 2.02026 2.02355 2.04336 2.04602 2.05309 2.06449 2.08089 2.08719 2.09441 2.11113 2.11264 2.12070 2.12892 2.14428 2.15049 2.15521 2.17258 2.17819 2.18056 2.18993 2.19691 2.21254 2.22037 2.23540 2.23956 2.25535 2.27918 2.29280 2.30011 2.31163 2.32404 2.34764 2.34985 2.37020 2.38113 2.39375 2.40119 2.42110 2.43228 2.43961 2.44961 2.45863 2.46895 2.47304 2.48399 2.48868 2.50323 2.50981 2.51485 2.52076 2.53067 2.53878 2.54018 2.54922 2.55236 2.55647 2.56078 2.56630 2.57575 2.57887 2.59072 2.59436 2.60759 2.61127 2.61971 2.63368 2.63745 2.64804 2.65724 2.66685 2.67042 2.67428 2.68232 2.69353 2.70836 2.72733 2.73123 2.73567 2.74464 2.75672 2.75982 2.77188 2.77515 2.78203 2.78462 2.79694 2.82393 2.82913 2.84156 2.85596 2.85663 2.87210 2.88258 2.88532 2.89061 2.89553 2.90429 2.92231 2.92657 2.94177 2.94872 2.95369 2.96912 2.98012 2.98152 3.00543 3.01760 3.04903 3.06029 3.07478 3.07857 3.09030 3.11074 3.12448 3.12872 3.14053 3.16594 3.17060 3.17300 3.19477 3.20802 3.22270 3.23321 3.24696 3.26472 3.29743 3.31347 3.34057 3.35556 3.36182 3.37456 3.45128 3.49711 3.53033 3.55226 3.58548 3.62558 3.65802 3.67196 3.68532 3.70005 3.76702 3.76766 3.78593 3.80064 3.80776 3.81572 3.82831 3.83403 3.83968 3.84350 3.85211 3.85531 3.86926 3.88786 3.92794 3.98998 4.04983 4.08072 4.14902 4.19820 4.21116 4.26793 4.28123 4.30328 4.31465 4.40677 4.44955 4.53787 4.57327 4.59724 5.07919 5.09325 5.11750 5.22054 5.29876 5.40438 5.66328 5.73933 5.89633 23.65227 23.69731 23.77737 23.80750 23.83237 23.87024 23.88039 23.89156 23.91270 23.93966 23.95298 23.97513 23.98620 23.99476 23.99768 24.01681 24.20348 24.24813 24.27414 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 0.105021 -0.320433 -0.415086 0.267266 0.540849 -0.095835 -0.585041 -0.584697 -0.180371 -0.452242 0.150174 -0.482963 -0.642941 -0.770462 -0.092552 0.123279 1.118467 -0.215811 -0.582598 -0.887800 0.045277 -0.491909 0.165796 0.184498 0.155899 0.158795 0.159891 0.161258 0.159487 0.149237 0.129692 0.227136 0.147988 0.158489 0.156258 0.161669 0.150832 0.160739 0.235553 0.220494 0.175207 0.186690 0.195381 0.189713 0.185486 0.160495 0.156275 0.157447 -0.00000 -3.8459 -5.3536 1.0292 6.6716 -141.3113 -138.0843 -132.5878 -20.4709 -4.5176 5.7202 -3.9835 -0.7565 4.7400 -20.4709 -4.5176 5.7202 -137.1989 -14.4400 -0.4005 -31.8628 -128.8067 -13.2848 5.3729 -7.4445 0.9034 3.0567 -11450.3486 -1766.1445 -1260.3378 -551.3327 122.1701 -86.2775 31.2534 -12.7494 -5.9982 -2333.9351 -2097.0316 -493.1991 32.7137 -13.5636 5.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Bioallethrin_S CONF229 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492717 RMSD=4.268e-09 PG=C01[X(C19H26O3)] 0 -0.443743078 -0.0337563809 -0.226606418 0 0.7805766462 -1.9280309951 -0.2206395669 0 -4.6082999719 -1.5035177753 1.1838144028 0 2.6511560753 -0.1458673581 1.6259947879 0 3.2490968821 -0.294648259 0.2480274697 0 1.7931655066 0.1682211789 0.3905048915 0 2.3858815658 -1.4050182548 2.428292342 0 3.0186518499 1.0452314919 2.4913342097 0 4.2543613078 0.6349920363 -0.3126553585 0 0.7055889958 -0.7261840873 -0.0430669252 0 5.3038337968 0.3153714397 -1.0870586125 0 -1.6084349462 -0.7894922738 -0.660265836 0 6.2453094666 1.3815550888 -1.5879432997 0 5.6587025153 -1.0795460053 -1.5316375696 0 -2.2763545871 -1.5719407081 0.4725702604 0 -2.643583776 0.2097790832 -1.1220686305 0 -3.8287164584 0.0232828333 -0.5043089449 0 -3.7081832662 -1.0658883011 0.478891453 0 -2.2955406605 1.226553977 -2.1488971324 0 -5.1058734114 0.7790199279 -0.701079854 0 -5.2103121498 2.070060748 0.0779406972 0 -4.2558375565 2.6308879613 0.8178312261 0 3.3229140953 -1.3263484542 -0.0756083161 0 1.5923159241 1.220170632 0.2286096555 0 1.5462749573 -1.2555002799 3.1157390589 0 2.159990328 -2.2637242813 1.7961128991 0 3.2696314413 -1.6471900603 3.0278086294 0 2.2469444741 1.2097919674 3.2501480945 0 3.9643686238 0.8556712459 3.0102441406 0 3.1265695664 1.9680218076 1.9192651588 0 4.1147029363 1.6845488884 -0.0664138933 0 -1.301379278 -1.4354614702 -1.4863522219 0 5.957615506 2.3795250024 -1.2481116889 0 7.2701879705 1.1856887843 -1.2492493975 0 6.2765737442 1.3879645986 -2.6845578956 0 6.6715306043 -1.3363896501 -1.1983055968 0 4.9790738974 -1.8469031877 -1.1603759805 0 5.6691154259 -1.1374040706 -2.6268666503 0 -1.8096639087 -1.3451439481 1.434675422 0 -2.2495241024 -2.6537724682 0.3330525065 0 -3.1556924458 1.8293828048 -2.4417888017 0 -1.8755287404 0.7418482588 -3.0374796577 0 -1.5195760418 1.8950264577 -1.7607289168 0 -5.251957594 1.0037633995 -1.7643632321 0 -5.9444523366 0.1345947572 -0.4131880144 0 -6.1765757649 2.5646318581 -0.0046107546 0 -4.4307060318 3.567265727 1.3378656962 0 -3.2743974698 2.1813835495 0.9348696145 Gaussian 16 9-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:-.4437,-.0338,-.2266;.7806,-1.928,-.2206;-4.6083,-1.5035,1.1838;2.6512,-.1459,1.626;3.2491,-.2946,.248;1.7932,.1682,.3905;2.3859,-1.405,2.4283;3.0187,1.0452,2.4913;4.2544,.635,-.3127;.7056,-.7262,-.0431;5.3038,.3154,-1.0871;-1.6084,-.7895,-.6603;6.2453,1.3816,-1.5879;5.6587,-1.0795,-1.5316;-2.2764,-1.5719,.4726;-2.6436,.2098,-1.1221;-3.8287,.0233,-.5043;-3.7082,-1.0659,.4789;-2.2955,1.2266,-2.1489;-5.1059,.779,-.7011;-5.2103,2.0701,.0779;-4.2558,2.6309,.8178;3.3229,-1.3263,-.0756;1.5923,1.2202,.2286;1.5463,-1.2555,3.1157;2.16,-2.2637,1.7961;3.2696,-1.6472,3.0278;2.2469,1.2098,3.2501;3.9644,.8557,3.0102;3.1266,1.968,1.9193;4.1147,1.6845,-.0664;-1.3014,-1.4355,-1.4864;5.9576,2.3795,-1.2481;7.2702,1.1857,-1.2492;6.2766,1.388,-2.6846;6.6715,-1.3364,-1.1983;4.9791,-1.8469,-1.1604;5.6691,-1.1374,-2.6269;-1.8097,-1.3451,1.4347;-2.2495,-2.6538,.3331;-3.1557,1.8294,-2.4418;-1.8755,.7418,-3.0375;-1.5196,1.895,-1.7607;-5.252,1.0038,-1.7644;-5.9445,.1346,-.4132;-6.1766,2.5646,-.0046;-4.4307,3.5673,1.3379;-3.2744,2.1814,.9349; 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 CONF229 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 1773.0932910739 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 -0.0480104476 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255498 0.000000 4.636056 5.585042 0.000000 3.608753 3.175726 7.398543 0.000000 3.732346 2.996862 8.004733 1.509458 0.000000 2.329245 2.406887 6.663543 1.536631 1.534368 0.000000 4.115291 3.141240 7.104717 1.516414 2.594536 2.641774 0.000000 4.532063 4.604788 8.147154 1.517426 2.623129 2.585430 2.531422 0.000000 4.746242 4.317955 9.239016 2.634079 1.479579 2.601883 3.894310 3.091542 0.000000 1.354292 1.217206 5.508802 2.628263 2.596226 1.473353 3.064607 3.861523 3.810415 0.000000 5.822105 5.122830 10.330325 3.822316 2.525178 3.811776 4.881790 4.308091 1.342852 4.828935 0.000000 1.454546 2.682707 3.593001 4.877023 4.966436 3.686763 5.086514 5.891411 6.043374 2.395757 7.013012 0.000000 6.971353 6.533466 11.567503 5.057703 3.893294 5.020759 6.228188 5.211999 2.479433 6.125170 1.507982 8.200935 0.000000 6.327450 5.121987 10.628489 4.459567 3.096687 4.493766 5.147653 5.260119 2.529374 5.184018 1.506445 7.324937 2.530671 0.000000 2.492654 3.154706 2.438959 5.257798 5.675607 4.426725 5.058573 6.241962 6.938111 3.142161 7.965780 1.530248 9.251357 8.199051 0.000000 2.387564 4.136143 3.480315 5.976003 6.070856 4.687681 6.364602 6.768720 6.958276 3.641048 7.948196 1.511072 8.977891 8.411781 2.419144 0.000000 3.396825 5.013350 2.405957 6.823163 7.124783 5.694493 7.018648 7.543521 8.108456 4.618914 9.155784 2.369510 10.222777 9.606391 2.430814 1.349425 0.000000 3.495653 4.624024 1.224192 6.527134 7.003703 5.638766 6.407246 7.331921 8.180566 4.457491 9.250758 2.404790 10.456281 9.580238 1.518638 2.307330 1.472245 0.000000 2.951735 4.809582 4.889695 6.372061 6.229150 4.928098 7.056313 7.057285 6.828100 4.153852 7.727111 2.598573 8.560655 8.304763 3.834584 1.486386 2.550129 3.762462 0.000000 4.756174 6.496864 3.001730 8.151208 8.476975 7.011517 8.407698 8.733286 9.369398 6.039182 10.427174 3.833272 11.401707 10.955373 3.861431 2.562057 1.496993 2.597991 3.192872 0.000000 5.219097 7.208650 3.788910 8.313212 8.785350 7.263841 8.677700 8.636584 9.580816 6.544579 10.723032 4.657844 11.596572 11.430059 4.693401 3.389508 2.537148 3.500190 3.763802 1.511478 0.000000 4.766890 6.872236 4.165511 7.487994 8.075115 6.545057 7.936911 7.631062 8.813914 6.052011 10.018859 4.570833 10.845399 10.843682 4.658468 3.496333 2.954673 3.752461 3.823139 2.541469 1.331536 0.000000 3.985135 2.616589 8.032540 2.177211 1.083787 2.188865 2.674647 3.508014 2.184180 2.685451 2.764474 4.994822 4.261490 2.763483 5.631396 6.249309 7.290481 7.057736 6.510213 8.710238 9.185593 8.596245 0.000000 2.434151 3.282060 6.839483 2.222586 2.244989 1.083120 3.515674 2.680478 2.778828 2.156012 4.040422 3.882480 4.997625 4.992261 4.777239 4.559394 5.599759 5.777889 4.557193 6.776775 6.857169 6.044684 3.093910 0.000000 4.077267 3.488555 6.455435 2.161339 3.470823 3.084613 1.095389 2.801989 4.760418 3.311342 5.852384 4.942426 7.152595 6.208150 4.658216 6.136854 6.605344 5.882028 6.973990 7.934637 8.120286 7.351796 3.653240 3.803496 0.000000 3.980399 2.466326 6.838317 2.180711 2.731297 2.832782 1.089979 3.488527 4.151608 2.803907 4.984793 4.733729 6.436593 4.971638 4.680971 6.140711 6.810797 6.132320 6.899051 8.263597 8.720961 8.128783 2.394662 3.862233 1.770473 0.000000 5.194568 4.102034 8.092142 2.145126 3.091436 3.525768 1.095025 2.756797 4.163742 4.105221 4.992170 6.175198 6.271612 5.178651 6.106789 7.458950 8.102646 7.451496 8.125751 9.483680 9.717465 8.934128 3.120413 4.344037 1.769494 1.768754 0.000000 4.568811 4.903319 7.656772 2.153851 3.504337 3.077067 2.744446 1.094720 4.129611 4.119350 5.381071 5.844008 6.278818 6.304493 5.992763 6.635780 7.239987 6.951412 7.055788 8.358331 8.149456 7.086738 4.318608 3.091657 2.566451 3.766576 3.042642 0.000000 5.540734 5.322043 9.077019 2.154937 3.076474 3.471274 2.817979 1.095254 3.342822 4.737575 4.344419 6.872798 5.159707 5.219629 7.160986 7.820372 8.589361 8.304709 8.120391 9.800464 9.708136 8.690792 3.833427 3.673824 3.211752 3.802700 2.597553 1.769887 0.000000 4.621581 5.026142 8.510034 2.186448 2.815621 2.711892 3.490720 1.091078 2.833788 4.119544 4.063215 6.056247 4.729798 5.254341 6.619354 6.755427 7.617856 7.615322 6.819017 8.720840 8.538412 7.493496 3.856287 2.402401 3.784174 4.342478 3.784058 1.766324 1.769030 0.000000 4.874183 4.918426 9.371106 2.890785 2.182972 2.810260 4.331028 2.855194 1.087064 4.175432 2.080960 6.263214 2.635591 3.488701 7.193111 6.997413 8.127082 8.310223 6.755569 9.286647 9.334097 8.470147 3.113281 2.581690 5.036547 4.783176 4.624807 3.835818 3.189900 2.235998 0.000000 2.070574 2.485798 4.250899 5.193486 5.001636 3.958611 5.377849 6.374833 6.044055 2.571783 6.844976 1.092693 8.055955 6.969323 2.192392 2.154305 3.078925 3.129133 2.917816 4.471550 5.478636 5.529311 4.835927 4.285668 5.414865 4.841660 6.427800 6.482469 7.293612 6.541304 6.409730 0.000000 6.916993 6.812670 11.516547 5.056755 4.089708 4.991750 6.371499 4.939767 2.611427 6.219433 2.171197 8.223950 1.092793 3.483520 9.293712 8.871545 10.093434 10.405819 8.381846 11.192035 11.250635 10.423336 4.695734 4.751910 7.191420 6.726739 6.459349 5.947411 4.942546 4.268071 2.296895 8.203895 0.000000 7.876394 7.271062 12.419747 5.601386 4.538988 5.807048 6.640220 5.664561 3.205571 6.942917 2.156457 9.114724 1.097020 2.794265 10.084922 9.962502 11.184445 11.339343 9.608028 12.394868 12.581988 11.798758 4.823768 5.867153 7.601033 6.876540 6.505604 6.743748 5.401911 5.274571 3.406618 8.966516 1.774287 0.000000 7.295579 6.875515 11.908209 5.837564 4.538376 5.571780 7.005675 6.125470 3.206592 6.517896 2.156080 8.426888 1.097079 2.792776 9.585462 9.132289 10.427499 10.757517 8.590351 11.570009 11.834070 11.168853 4.785208 5.518784 7.937700 7.096302 7.133372 7.175681 6.169311 5.608403 3.408273 8.175133 1.774346 1.757355 0.000000 7.298505 6.000767 11.529831 5.055435 3.858777 5.346646 5.614598 5.712187 3.242442 6.107322 2.147390 8.315432 2.778616 1.096768 9.105600 9.442871 10.610633 10.517824 9.374469 11.976203 12.426218 11.798791 3.531824 5.862637 6.699684 5.493677 5.434110 6.771170 5.463126 5.762389 4.116384 7.978727 3.784201 2.592656 3.128425 0.000000 5.793649 4.303146 9.875772 4.009562 2.717704 4.076269 4.449545 5.053977 2.720964 4.557089 2.187756 6.690553 3.494154 1.090214 7.442000 7.895335 9.028023 8.875000 7.958852 10.431327 10.986338 10.452153 2.047087 4.775600 5.515345 4.106312 4.528020 6.021681 5.072239 5.241146 3.796715 6.302352 4.339117 3.801804 3.804078 1.768183 0.000000 6.659304 5.505709 10.967251 5.308300 3.851200 5.082536 6.033728 6.163184 3.240138 5.610857 2.148254 7.546609 2.785052 1.096806 8.539662 8.554548 9.801084 9.878491 8.321809 11.112233 11.660436 11.161123 3.471207 5.507467 7.070310 5.757196 6.163827 7.194434 6.217357 6.064283 4.115281 7.069470 3.788534 3.139749 2.598042 1.756479 1.769221 0.000000 2.518995 3.128765 2.814316 4.623179 5.301201 4.044867 4.312014 5.490269 6.614114 2.982169 7.727762 2.176700 9.025171 8.040277 1.093107 3.106469 3.115899 2.143801 4.437533 4.465257 5.006871 4.708831 5.350203 4.428194 3.754509 4.090548 5.331843 5.126374 6.376947 5.964754 6.821322 2.966296 9.022258 9.800626 9.477616 8.880503 7.285123 8.513015 0.000000 3.230874 3.164615 2.758751 5.654905 5.983939 4.930546 5.237977 6.789292 7.316655 3.548205 8.239281 2.207536 9.598765 8.276189 1.091121 3.236138 3.218951 2.161095 4.606422 4.583909 5.580856 5.673442 5.742920 5.456929 4.909847 4.662242 6.223825 6.607178 7.622074 7.264946 7.712587 2.386104 9.756603 10.386051 9.906359 9.146900 7.425227 8.588675 1.766227 0.000000 3.966483 5.877574 5.134520 7.359889 7.264155 5.939069 8.055314 7.941859 7.801838 5.214814 8.700064 3.525101 9.450314 9.326511 4.564617 2.151054 2.732908 4.149484 1.090435 2.817186 3.260126 3.532400 7.584840 5.481400 7.906397 7.935353 9.126217 7.872136 9.020424 7.648845 7.649969 3.874344 9.207600 10.513585 9.445710 10.399167 9.018399 9.311998 5.188101 5.349726 0.000000 3.248474 4.702950 5.507180 6.559490 6.175004 5.053656 7.255571 7.390049 6.709071 4.217084 7.451797 2.840332 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11.162363 5.253627 5.176034 2.352633 3.617969 3.837321 0.000000 5.506447 7.036868 2.649365 8.838632 9.227286 7.779318 8.935261 9.465873 10.211577 6.715726 11.269903 4.440274 12.309559 11.719994 4.141470 3.376966 2.120621 2.690328 4.185644 1.096075 2.127486 3.255504 9.387886 7.641548 8.396230 8.735842 9.995727 9.037426 10.508310 9.543858 10.183772 5.017458 12.140677 13.282715 12.493340 12.725692 11.126907 11.890892 4.764525 4.688748 3.842487 4.879734 4.949194 1.749479 0.000000 6.298117 8.284483 4.519036 9.377341 9.853051 8.331607 9.746426 9.648343 10.612391 7.628574 11.748645 5.705080 12.578150 12.477406 5.705319 4.390453 3.495797 4.416720 4.631506 2.195423 1.088614 2.090463 10.265723 7.887816 9.163646 9.800712 10.778026 9.131524 10.716746 9.518706 10.329026 6.477951 12.199146 13.574464 12.792482 13.480234 12.051803 12.684703 6.035546 6.539686 3.950464 5.569546 5.021949 2.527441 2.475055 0.000000 5.595606 7.732056 5.076231 8.001447 8.664958 7.154549 8.507556 7.948841 9.314121 6.835365 10.545916 5.562291 11.283395 11.472710 5.639274 4.529658 4.039284 4.767179 4.711197 3.519583 2.106376 1.085273 9.277068 6.558666 7.883160 8.811794 9.452071 7.335225 8.979247 7.746484 8.862316 6.541878 10.771037 12.217856 11.643671 12.399099 11.139946 11.826217 5.568752 6.668472 4.351056 5.801341 4.568627 4.107289 4.140151 2.419830 0.000000 3.777364 5.887725 3.926801 6.403588 7.011310 5.479904 6.865227 6.581481 7.786517 5.024998 9.008676 3.761116 9.880745 9.824337 3.911170 2.918243 2.652528 3.307697 3.373348 2.827942 2.120020 1.085807 7.539879 5.010752 6.309298 7.073422 7.865283 6.065453 7.646203 6.479733 7.473167 4.778774 9.488663 10.814345 10.244551 10.763208 9.420029 10.182669 3.851188 4.979085 3.397031 4.450691 3.229187 3.547308 3.624334 3.074434 1.849358 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5407,-.1306,-.2165;-.7597,1.1442,-1.5474;4.6668,1.9628,-.5099;-2.5219,1.2592,1.092;-3.1505,.3416,.0715;-1.6745,.1523,.4456;-2.2937,2.7074,.7044;-2.8246,1.0784,2.5679;-4.127,-.7161,.4135;-.6324,.4583,-.55;-5.2026,-1.0816,-.3026;1.6654,.0822,-1.1139;-6.1087,-2.1873,.1773;-5.6222,-.4641,-1.611;2.3214,1.4543,-.9448;2.7319,-.9209,-.7402;3.9195,-.3242,-.5069;3.7726,1.1355,-.6307;2.407,-2.3701,-.6792;5.2227,-.9639,-.1414;5.3939,-1.2692,1.3289;4.4768,-1.1219,2.283;-3.2722,.8048,-.9007;-1.4338,-.6788,1.0972;-1.4363,3.1218,1.2457;-2.1146,2.8311,-.3636;-3.1755,3.2988,.9721;-2.0331,1.5339,3.1716;-3.7677,1.574,2.822;-2.9052,.0299,2.8591;-3.9401,-1.2472,1.3434;1.3172,-.0886,-2.1355;-5.7744,-2.6126,1.1268;-7.1344,-1.8206,.3076;-6.1597,-2.9961,-.5623;-6.6384,-.0597,-1.5296;-4.9678,.3396,-1.9492;-5.6549,-1.2278,-2.3976;1.882,1.9987,-.1049;2.2479,2.0873,-1.8306;3.2856,-2.9823,-.4734;1.9514,-2.698,-1.6204;1.6662,-2.5512,.107;5.3584,-1.8941,-.706;6.0394,-.3026,-.453;6.3779,-1.6521,1.594;4.6992,-1.3748,3.3146;3.4801,-.7445,2.075; 0.5378423 0.1124704 0.1085433 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= 1172 1172 1172 1172 1172 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.656032305254 -965.712073281776 -0.056040976523 -965.712119918315 -0.000046636539 -965.712284143636 -0.000164225321 -965.712305796575 -0.000021652939 -965.712309407220 -0.000003610645 -965.712309548078 -0.000000140858 -965.712309582609 -0.000000034531 -965.712309583272 -0.000000000663 -965.712309583440 -0.000000000168 -965.712309583384 0.000000000056 -965.712309583 11 9.610666307449e+02 -5.793451318345e+03 2.093625757072e+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. PT18283.400S Wed Oct 9 23:23:06 2024 -19.17384 -19.11703 -19.11681 -10.30697 -10.26138 -10.24214 -10.20626 -10.19808 -10.18607 -10.18443 -10.18309 -10.17769 -10.17737 -10.17577 -10.17564 -10.16903 -10.16092 -10.15880 -10.15704 -10.15556 -10.15532 -10.15414 -1.11056 -1.04429 -1.02456 -0.88346 -0.87014 -0.80600 -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 -0.47917 -0.47348 -0.46603 -0.46230 -0.46080 -0.44814 -0.44236 -0.42993 -0.42696 -0.42546 -0.41601 -0.41395 -0.40618 -0.40047 -0.39700 -0.39208 -0.38914 -0.38389 -0.38116 -0.37925 -0.37668 -0.36856 -0.36341 -0.36150 -0.35623 -0.35164 -0.34097 -0.32757 -0.31992 -0.31832 -0.29388 -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 0.02274 0.02805 0.03087 0.03655 0.04094 0.04193 0.04405 0.04882 0.05088 0.05274 0.05601 0.05959 0.06166 0.06404 0.06843 0.07303 0.07411 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0.93663 0.93982 0.94424 0.95385 0.97035 0.97402 0.98189 0.98271 0.99026 0.99520 1.00047 1.00553 1.00665 1.01245 1.01637 1.02166 1.02882 1.03028 1.03455 1.04042 1.04633 1.04852 1.05276 1.06183 1.06727 1.07337 1.07611 1.08020 1.08381 1.08735 1.09273 1.09741 1.10541 1.11054 1.12064 1.12314 1.12510 1.12651 1.12932 1.13044 1.13553 1.13928 1.14391 1.14553 1.14840 1.15234 1.15709 1.15954 1.16018 1.16695 1.18067 1.18215 1.18298 1.18542 1.18808 1.19634 1.19726 1.20384 1.21246 1.21952 1.22251 1.22368 1.22942 1.23194 1.23648 1.24265 1.24372 1.24944 1.25388 1.26033 1.26536 1.26654 1.27232 1.27536 1.28059 1.28422 1.28924 1.28984 1.29790 1.29860 1.30680 1.30954 1.31562 1.31703 1.32240 1.33084 1.33484 1.34080 1.34396 1.34820 1.35312 1.35796 1.36163 1.36292 1.36903 1.37027 1.37355 1.37487 1.38400 1.39071 1.39105 1.39206 1.39903 1.40402 1.40436 1.41037 1.41788 1.42270 1.42591 1.42942 1.44237 1.44502 1.44744 1.45597 1.45742 1.46445 1.46655 1.47408 1.47551 1.47955 1.48539 1.48743 1.49604 1.50521 1.50736 1.51299 1.52406 1.52630 1.52883 1.53408 1.53806 1.54370 1.54913 1.55067 1.55596 1.56668 1.57160 1.57558 1.57782 1.59024 1.59396 1.59593 1.60325 1.60831 1.61366 1.61976 1.62791 1.63367 1.64185 1.65061 1.65316 1.65763 1.66600 1.66816 1.68063 1.68135 1.69230 1.69314 1.69963 1.71134 1.71758 1.72632 1.73573 1.74099 1.74672 1.75691 1.75910 1.76900 1.77765 1.78413 1.78882 1.79801 1.82224 1.82727 1.83318 1.84558 1.85016 1.85246 1.86209 1.86931 1.87953 1.88723 1.89072 1.89862 1.90353 1.91343 1.92131 1.93387 1.93812 1.94620 1.95244 1.96197 1.97025 1.97738 1.98943 1.99272 1.99711 2.00586 2.01256 2.01460 2.02814 2.03335 2.03557 2.04997 2.05594 2.06386 2.08523 2.09284 2.09752 2.10138 2.11457 2.12748 2.13592 2.14104 2.15213 2.15610 2.16905 2.17767 2.18358 2.19232 2.19428 2.20389 2.21532 2.22149 2.23012 2.23448 2.24045 2.24675 2.26928 2.27389 2.28408 2.28669 2.29440 2.30593 2.32187 2.32802 2.34034 2.34312 2.37130 2.38003 2.38572 2.39208 2.39777 2.41288 2.42819 2.43076 2.44065 2.46400 2.46929 2.48468 2.50420 2.50911 2.52934 2.53547 2.54085 2.55453 2.59181 2.59720 2.60646 2.61388 2.64412 2.65813 2.67620 2.69041 2.70197 2.70674 2.71719 2.75128 2.77204 2.78668 2.79580 2.80253 2.80944 2.81659 2.82465 2.82849 2.83595 2.83948 2.84866 2.86282 2.86967 2.87541 2.88074 2.88571 2.89120 2.89792 2.90605 2.91637 2.91900 2.92070 2.92896 2.93456 2.94871 2.95427 2.96183 2.96268 2.96787 2.97444 2.98001 2.98616 2.98985 2.99147 2.99943 3.00421 3.00793 3.01025 3.01907 3.02387 3.03058 3.03148 3.04372 3.04716 3.04915 3.06181 3.06979 3.07287 3.07756 3.08637 3.09398 3.09884 3.10395 3.11362 3.11820 3.13646 3.14011 3.14706 3.15498 3.16365 3.17246 3.18383 3.18999 3.19522 3.20709 3.21004 3.21509 3.22014 3.22186 3.23091 3.23224 3.24036 3.24913 3.25159 3.25926 3.26360 3.26844 3.27217 3.27782 3.28830 3.29102 3.29638 3.30115 3.30634 3.31299 3.32296 3.32591 3.33798 3.34021 3.34516 3.35043 3.36022 3.36712 3.37506 3.37856 3.38320 3.39130 3.39494 3.40227 3.40628 3.42492 3.42652 3.43331 3.44549 3.45540 3.47472 3.49000 3.49760 3.50879 3.51423 3.52041 3.52437 3.53418 3.54480 3.55507 3.56181 3.56702 3.57513 3.57899 3.58295 3.59343 3.60686 3.62371 3.63004 3.63304 3.64492 3.65497 3.65719 3.66756 3.68053 3.69102 3.69747 3.70120 3.70699 3.71210 3.72100 3.72829 3.73428 3.74924 3.76215 3.76868 3.77594 3.78014 3.80058 3.80466 3.80675 3.82518 3.83641 3.84042 3.86306 3.86653 3.88284 3.89675 3.90310 3.91075 3.92545 3.93123 3.94453 3.94863 3.95427 3.95894 3.96786 3.98820 3.99502 4.00432 4.01391 4.03071 4.04121 4.05363 4.06639 4.07708 4.08369 4.09454 4.12349 4.12566 4.13355 4.13676 4.16208 4.16320 4.17128 4.18822 4.19409 4.21046 4.24062 4.25217 4.26085 4.26276 4.28551 4.29013 4.29596 4.30813 4.31238 4.32390 4.33111 4.33610 4.34511 4.35052 4.35958 4.36091 4.36435 4.36849 4.37202 4.37936 4.38309 4.38728 4.39409 4.40008 4.40521 4.40960 4.41485 4.42288 4.42567 4.43468 4.44756 4.45804 4.45995 4.46597 4.46759 4.47415 4.50111 4.50475 4.50707 4.51769 4.52227 4.52752 4.53561 4.54074 4.54839 4.55173 4.56384 4.56662 4.57767 4.58241 4.59428 4.59696 4.60208 4.62320 4.62921 4.65054 4.65162 4.66164 4.66690 4.67288 4.68192 4.70445 4.70970 4.73014 4.73552 4.75697 4.76402 4.76509 4.77338 4.78800 4.79366 4.79993 4.81258 4.81876 4.83922 4.85166 4.86916 4.89066 4.90544 4.91665 4.95141 4.97847 4.98248 5.00176 5.02888 5.09508 5.10848 5.11137 5.11614 5.12821 5.18747 5.22672 5.24159 5.29066 5.31691 5.33477 5.37080 5.38825 5.40731 5.42135 5.44820 5.47706 5.48674 5.50110 5.53708 5.55009 5.55512 5.56792 5.57311 5.59469 5.61195 5.62190 5.64786 5.68247 5.69190 5.69760 5.71906 5.73149 5.74141 5.75053 5.75938 5.76276 5.76637 5.78115 5.79285 5.79987 5.81747 5.81878 5.82419 5.83176 5.84557 5.85984 5.86247 5.88262 5.89214 5.91186 5.92527 6.00570 6.03948 6.12623 6.12872 6.16463 6.18615 6.30828 6.34984 6.45267 6.59740 6.64069 6.69879 6.95091 7.09564 7.10706 7.13277 7.14100 7.17417 7.18506 7.19358 7.20144 7.22854 7.23189 7.23503 7.26172 7.27567 7.28809 7.29129 7.30167 7.30543 7.30954 7.33722 7.35024 7.36666 7.36983 7.37591 7.39940 7.41351 7.42488 7.44056 7.44978 7.46027 7.47548 7.48611 7.49256 7.50197 7.50487 7.56961 7.57908 7.58872 7.60626 7.62007 7.64775 7.65350 7.67130 7.68363 7.69866 7.71560 7.72202 7.73896 7.76109 7.77945 7.78922 7.79102 7.81396 7.83092 7.83802 7.86022 7.87911 7.92352 7.93122 7.94563 7.96933 7.99554 8.02458 8.03158 8.05243 8.05806 8.06415 8.09205 8.10474 8.11088 8.11383 8.13125 8.14054 8.14204 8.15727 8.16653 8.18844 8.21412 8.23936 8.28195 8.31345 8.33895 8.40590 8.41407 8.44251 8.45600 8.48744 8.60833 8.61869 8.62757 8.65335 8.70444 8.74321 8.76198 8.87160 9.03995 9.32094 14.40572 14.43674 14.45336 14.45944 14.47369 14.49698 14.59858 14.67345 14.69680 14.80695 14.81261 14.98308 15.04507 15.08901 15.24551 24.15497 24.23814 24.26010 24.33731 24.44694 24.45078 24.45284 24.52179 24.53177 24.56788 24.59586 24.66785 24.67535 24.76514 25.11239 25.15978 25.67607 25.72655 25.77157 50.26576 50.42494 50.50183 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 -0.499999 -0.789803 -0.877323 0.303142 0.298308 -0.153166 -0.553479 -0.501240 -0.651997 0.363421 0.441560 0.303109 -0.579300 -0.557378 -0.028491 0.160533 0.603576 0.057296 -0.527390 -0.312329 -0.267366 -0.462907 0.145679 0.134247 0.154010 0.169033 0.147623 0.150821 0.152330 0.159452 0.148009 0.154481 0.139214 0.167366 0.165848 0.164475 0.163547 0.163901 0.215136 0.171968 0.153892 0.176738 0.188506 0.171599 0.160741 0.147201 0.166756 0.198649 -0.00000 -3.7764 -5.3677 1.0512 6.6467 -141.0972 -137.9426 -132.4867 -20.4671 -4.4946 5.7842 -3.9217 -0.7671 4.6888 -20.4671 -4.4946 5.7842 -134.3000 -14.4228 -1.1447 -31.0939 -126.7970 -13.8062 5.6940 -7.2158 0.6263 3.1783 -11439.4222 -1765.9305 -1261.1814 -548.9435 115.9031 -85.2555 31.2888 -14.0109 -5.6467 -2331.7716 -2097.2440 -493.0196 35.4198 -13.2854 5.4256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 APULGAR 2024-10-09T00:00:00.000 0 Single Point Bioallethrin_S CONF229 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7123096 RMSD=4.532e-09 Dipole=1.5322229,1.6780862,-1.2940587 Quadrupole=-3.0644073,-2.0364698,5.1008771,-7.8373387,13.6660309,1.9329548 PG=C01 [X(C19H26O3)] 0 -0.443743078 -0.0337563809 -0.226606418 0 0.7805766462 -1.9280309951 -0.2206395669 0 -4.6082999719 -1.5035177753 1.1838144028 0 2.6511560753 -0.1458673581 1.6259947879 0 3.2490968821 -0.294648259 0.2480274697 0 1.7931655066 0.1682211789 0.3905048915 0 2.3858815658 -1.4050182548 2.428292342 0 3.0186518499 1.0452314919 2.4913342097 0 4.2543613078 0.6349920363 -0.3126553585 0 0.7055889958 -0.7261840873 -0.0430669252 0 5.3038337968 0.3153714397 -1.0870586125 0 -1.6084349462 -0.7894922738 -0.660265836 0 6.2453094666 1.3815550888 -1.5879432997 0 5.6587025153 -1.0795460053 -1.5316375696 0 -2.2763545871 -1.5719407081 0.4725702604 0 -2.643583776 0.2097790832 -1.1220686305 0 -3.8287164584 0.0232828333 -0.5043089449 0 -3.7081832662 -1.0658883011 0.478891453 0 -2.2955406605 1.226553977 -2.1488971324 0 -5.1058734114 0.7790199279 -0.701079854 0 -5.2103121498 2.070060748 0.0779406972 0 -4.2558375565 2.6308879613 0.8178312261 0 3.3229140953 -1.3263484542 -0.0756083161 0 1.5923159241 1.220170632 0.2286096555 0 1.5462749573 -1.2555002799 3.1157390589 0 2.159990328 -2.2637242813 1.7961128991 0 3.2696314413 -1.6471900603 3.0278086294 0 2.2469444741 1.2097919674 3.2501480945 0 3.9643686238 0.8556712459 3.0102441406 0 3.1265695664 1.9680218076 1.9192651588 0 4.1147029363 1.6845488884 -0.0664138933 0 -1.301379278 -1.4354614702 -1.4863522219 0 5.957615506 2.3795250024 -1.2481116889 0 7.2701879705 1.1856887843 -1.2492493975 0 6.2765737442 1.3879645986 -2.6845578956 0 6.6715306043 -1.3363896501 -1.1983055968 0 4.9790738974 -1.8469031877 -1.1603759805 0 5.6691154259 -1.1374040706 -2.6268666503 0 -1.8096639087 -1.3451439481 1.434675422 0 -2.2495241024 -2.6537724682 0.3330525065 0 -3.1556924458 1.8293828048 -2.4417888017 0 -1.8755287404 0.7418482588 -3.0374796577 0 -1.5195760418 1.8950264577 -1.7607289168 0 -5.251957594 1.0037633995 -1.7643632321 0 -5.9444523366 0.1345947572 -0.4131880144 0 -6.1765757649 2.5646318581 -0.0046107546 0 -4.4307060318 3.567265727 1.3378656962 0 -3.2743974698 2.1813835495 0.9348696145