Gaussian 16 GINC-HAMILTON03 ALCAMI Optimization Fenpropathrin CONF108 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 93 93 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C22H23NO3)] C1[X(C22H23NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 326.24029999999976 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6409,1.5528,.7281;.7234,2.6939,-1.1866;-2.087,-2.6502,-.7639;-1.4242,1.4171,3.2929;3.5434,1.3689,-1.5323;3.8418,2.5986,-.7367;2.7114,1.6727,-.2866;2.936,1.4642,-2.9135;4.4526,.1633,-1.4267;5.0511,2.6321,.1728;3.5437,3.9746,-1.2861;1.2955,2.0489,-.3446;-.7545,1.8132,.7974;-1.5566,.912,-.1112;-1.1137,1.5862,2.2002;-1.4372,-.4668,.0173;-2.3903,1.4632,-1.0735;-2.1811,-1.2905,-.8149;-3.1166,.6257,-1.908;-3.0212,-.75,-1.7803;-2.0058,-3.2936,.442;-1.1788,-4.4058,.5069;-2.7582,-2.9032,1.5436;-1.1056,-5.1335,1.686;-2.6645,-3.6334,2.7194;-1.8412,-4.7486,2.7984;2.9521,1.0594,.5748;2.3298,2.3472,-3.0876;3.736,1.4682,-3.6568;2.311,.5923,-3.1161;5.3354,.2936,-2.0567;4.7951,-.0374,-.4133;3.9321,-.7317,-1.7735;5.9519,2.8695,-.3978;4.9314,3.407,.9326;5.2286,1.6944,.6959;2.6979,4.0241,-1.9645;3.3488,4.6734,-.4703;4.4176,4.3445,-1.8268;-.9738,2.8625,.5743;-.7743,-.894,.7615;-2.4728,2.5379,-1.173;-3.7669,1.0476,-2.6627;-3.5921,-1.4057,-2.4256;-.6027,-4.7013,-.361;-3.4157,-2.0441,1.4935;-.4625,-6.0028,1.734;-3.2485,-3.3272,3.5778;-1.7763,-5.3142,3.7184; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491426/Gau-3445286.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491426/" 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 Fenpropathrin CONF108 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 49 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 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 -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 -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 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.351 1.4211 1.2052 1.3639 1.3692 1.1485 1.4947 1.5285 1.5118 1.5137 1.529 1.5135 1.5113 1.4662 1.0844 1.0851 1.092 1.0918 1.0924 1.0884 1.0919 1.0924 1.0918 1.0883 1.0853 1.0918 1.0922 1.5102 1.4657 1.095 1.3899 1.3875 1.3873 1.0843 1.3875 1.0824 1.3892 1.3849 1.0819 1.0827 1.3875 1.39 1.3875 1.0829 1.3873 1.0829 1.388 1.0824 1.3884 1.0824 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.5636 120.3683 120.9729 119.8816 120.8866 115.3638 110.8079 119.8381 121.0752 115.2905 120.8328 110.8513 122.9882 114.4655 123.1608 114.3446 113.0043 114.9805 109.1353 110.4411 107.282 107.4709 107.2151 110.4932 113.6339 110.1424 107.7424 107.4465 107.1348 110.4713 110.2577 113.5803 107.4407 107.6935 107.1498 114.9916 110.2641 109.2977 107.3823 107.3793 107.2129 121.4159 110.0211 128.5624 112.5074 105.0034 111.2418 110.6863 110.0494 107.1183 119.3834 119.9602 120.6517 119.1766 120.4526 120.3703 119.4668 120.2612 120.272 122.1744 117.1053 120.6718 120.5364 119.9215 119.5416 119.4865 119.8246 120.6887 116.9529 122.2676 120.7115 119.4478 119.8901 120.6611 119.1629 120.9873 119.8492 120.5061 119.3569 120.1356 120.7312 119.1297 120.1378 119.4349 120.3115 120.2533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 4 4 15 15 13 13 3 3 -1 -2 179.8964 estimate D2E/DX2|estimate D2E/DX2 178.3353 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 D115 D116 D117 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 0.9836 -178.745 77.9569 -161.5837 -46.0446 41.105 -141.4135 -142.8307 40.1518 -145.4455 0.1194 -0.0873 145.4776 0.9191 144.7443 -136.9543 6.8709 -27.4277 93.1398 -149.2379 44.8144 165.3819 -76.9958 -175.607 -55.0395 62.5828 -81.009 40.2336 160.4355 -150.4459 -29.2033 90.9986 67.565 -171.1924 -50.9905 137.2722 -6.6312 -0.5022 -144.4055 82.32 -159.0731 -38.8053 151.6705 -89.7226 30.5452 -66.4641 52.1427 172.4105 30.5148 152.0786 -90.3081 -41.7042 79.8596 -162.5271 178.8542 -59.582 58.0313 145.7522 -33.9517 -142.8673 37.4288 1.4612 -178.2427 56.0604 -123.1601 -61.0686 119.7109 -179.2802 1.4993 179.6748 -0.0584 -1.1102 179.1566 179.6278 -0.3261 0.4173 -179.5366 178.3678 0.9744 -1.8988 -179.2921 0.4272 -179.8334 -179.6189 0.1205 -177.6694 2.1966 -0.1478 179.7181 -0.5609 179.5743 179.6986 -0.1662 -177.0401 2.5963 0.0267 179.6631 177.4926 -2.2269 0.585 -179.1346 -0.6397 179.798 179.7268 0.1645 -0.5955 179.8232 179.1274 -0.454 0.6294 -179.5582 -179.8117 0.0008 -0.0053 -179.8179 179.5718 -0.2407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 736 A 710 A 1120 736 2236.1937267123 49 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= 710 RedAO= T EigKep= 1.21D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 6.10D-07 NBFU= 709 Berny optimization. local minimum Step number 44 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00195 0.00263 0.00386 0.00530 0.00609 0.01326 0.01654 0.01710 0.01904 0.02011 0.02158 0.02211 0.02224 0.02235 0.02246 0.02250 0.02253 0.02258 0.02262 0.02266 0.02267 0.02271 0.02299 0.02348 0.02374 0.02413 0.02467 0.02853 0.02934 0.03982 0.04361 0.05083 0.05399 0.05451 0.05477 0.05534 0.05849 0.05861 0.05961 0.06009 0.06197 0.06325 0.06905 0.07928 0.08298 0.09421 0.09815 0.10189 0.13565 0.14273 0.15180 0.15774 0.15845 0.15932 0.15986 0.15997 0.15997 0.16000 0.16005 0.16008 0.16010 0.16026 0.16038 0.16047 0.16090 0.16114 0.16170 0.16186 0.16526 0.16750 0.17173 0.17647 0.18582 0.20943 0.21755 0.21997 0.22100 0.22449 0.22799 0.23493 0.23556 0.23862 0.24642 0.25306 0.25594 0.25922 0.27392 0.28054 0.30054 0.31122 0.31324 0.31507 0.31944 0.32401 0.33210 0.33989 0.34483 0.34550 0.34560 0.34571 0.34604 0.34623 0.34778 0.34933 0.35200 0.35391 0.35540 0.35617 0.35630 0.35668 0.35688 0.35710 0.35725 0.35749 0.35756 0.35773 0.35898 0.36240 0.36602 0.37198 0.40548 0.41895 0.43117 0.43406 0.43868 0.44254 0.47114 0.47609 0.47741 0.47767 0.47837 0.48134 0.48258 0.50885 0.51240 0.53422 0.59969 0.82798 1.03511 1.35622 -6.28479700e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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1.91896 1.93476 1.91248 1.88205 2.09481 2.07717 2.11116 2.07634 2.10177 2.10497 2.08130 2.09949 2.10239 2.15217 2.02203 2.10840 2.10498 2.09194 2.08625 2.08415 2.07989 2.11910 2.05450 2.10804 2.11876 2.07915 2.08352 2.12052 2.07658 2.09041 2.11619 2.09912 2.08614 2.09790 2.10103 2.08505 2.09708 2.09166 2.09620 2.09532 3.13445 3.10526 0.06653 -3.05005 1.32874 -2.83894 -0.81616 0.25313 -2.92491 -2.08985 1.11670 -2.56649 -0.03362 0.01009 2.54295 0.06257 2.50028 -2.33326 0.10445 -0.62366 1.48870 -2.73419 0.61293 2.72529 -1.49760 3.03538 -1.13544 0.92485 -1.51604 0.59669 2.70080 -2.72245 -0.60972 1.49439 1.10675 -3.06371 -0.95960 2.44604 -0.14038 0.04005 -2.54637 1.43324 -2.78160 -0.68160 2.65638 -1.55846 0.54153 -1.15198 0.91636 3.01636 0.55936 2.67086 -1.55576 -0.70967 1.40183 -2.82479 3.14076 -1.03093 1.02564 2.22417 -0.88978 -2.82394 0.34529 -0.22306 2.94617 0.32884 -2.82183 -1.73064 1.40187 2.47732 -0.67335 3.13367 -0.02316 0.00133 3.12769 -3.12740 0.01738 0.00503 -3.13337 3.09559 -0.00782 -0.03074 -3.13414 -0.00503 -3.14005 3.13336 -0.00166 -3.09830 0.03366 0.00783 3.13979 -0.00131 -3.13305 3.13373 0.00199 -3.07823 0.06177 -0.00202 3.13798 3.08491 -0.06145 0.01069 -3.13567 -0.00700 -3.14026 3.13622 0.00296 -0.01042 3.13900 3.13601 0.00225 0.00721 -3.13506 3.14041 -0.00185 0.00162 -3.13930 3.13533 -0.00559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001777 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.009415e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3777 1.4364 1.2117 1.3792 1.3925 1.152 1.507 1.5534 1.5188 1.5201 1.537 1.5223 1.5202 1.4656 1.083 1.0876 1.0953 1.094 1.0958 1.0898 1.0938 1.0953 1.0946 1.0899 1.0862 1.0947 1.0953 1.5263 1.4692 1.094 1.394 1.3936 1.3939 1.081 1.3947 1.0842 1.3955 1.3907 1.0841 1.0836 1.3902 1.3931 1.3951 1.0834 1.3935 1.0837 1.3945 1.0842 1.3964 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.0566 120.3415 120.4963 120.7215 119.4994 115.3998 111.4905 119.8975 120.4937 115.171 120.6953 111.0939 120.9922 114.1674 124.5139 115.6927 112.6668 113.8305 109.4056 109.9196 108.0898 107.7166 107.6823 110.008 113.3068 109.9244 108.0434 107.6653 107.7066 110.1569 109.8199 113.3179 107.737 108.0495 107.5729 113.9777 110.0271 109.0897 107.622 108.3122 107.61 121.2822 109.3829 129.3163 113.1667 105.2659 109.9484 110.8576 109.5746 107.8339 120.0254 119.0126 120.9599 118.966 120.4212 120.6069 119.2505 120.2921 120.4571 123.3088 115.8552 120.8026 120.6061 119.8596 119.5332 119.4128 119.1692 121.4156 117.7134 120.7823 121.3968 119.1262 119.3765 121.4972 118.9786 119.7714 121.2494 120.2708 119.5266 120.2009 120.3803 119.4649 120.1533 119.8432 120.1037 120.053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 4 15 13 3 -1 179.5921 -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 D114 D115 D116 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 3.8112 -174.7568 76.1439 -162.6425 -46.7436 14.5296 -167.5619 -119.7581 63.9587 -147.0482 -1.9255 0.5776 145.7004 3.5851 143.2508 -133.688 5.9777 -35.7591 85.2707 -156.6832 35.0923 156.1221 -85.8318 173.8904 -65.0798 52.9664 -86.8634 34.1869 154.7448 -155.9843 -34.9339 85.624 63.4111 -175.5386 -54.9807 140.1476 -8.0459 2.2943 -145.8992 82.1123 -159.3812 -39.0613 152.1942 -89.2993 31.0205 -66.0094 52.4971 172.817 31.992 152.9743 -89.1929 -40.7146 80.2676 -161.8995 179.897 -59.1207 58.7121 127.4179 -51.0002 -161.817 19.7649 -12.7943 168.7876 18.8361 -161.6798 -99.1669 80.3172 141.9304 -38.5854 179.5506 -1.3254 0.0767 179.2006 -179.1914 0.993 0.2878 -179.5278 177.3607 -0.4479 -1.7615 -179.5702 -0.2885 -179.9122 179.5268 -0.0969 -177.5168 1.9315 0.4482 179.8965 -0.0746 -179.5101 179.5504 0.1149 -176.3762 3.5352 -0.1172 179.7942 176.7578 -3.5155 0.6128 -179.6604 -0.3992 -179.9236 179.6914 0.167 -0.5969 179.853 179.6805 0.1304 0.4114 -179.6269 179.9326 -0.1058 0.0934 -179.8683 179.6404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0509237901 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6408,1.5528,.7281;.7234,2.6939,-1.1866;-2.087,-2.6502,-.7639;-1.4242,1.4172,3.2929;3.5434,1.369,-1.5323;3.8418,2.5986,-.7367;2.7114,1.6727,-.2866;2.936,1.4642,-2.9135;4.4526,.1633,-1.4267;5.0511,2.6321,.1728;3.5437,3.9746,-1.2861;1.2955,2.0489,-.3446;-.7545,1.8131,.7974;-1.5566,.912,-.1112;-1.1137,1.5862,2.2002;-1.4372,-.4668,.0173;-2.3903,1.4632,-1.0735;-2.1811,-1.2905,-.8149;-3.1166,.6257,-1.9079;-3.0212,-.75,-1.7803;-2.0058,-3.2936,.442;-1.1788,-4.4058,.5069;-2.7582,-2.9032,1.5436;-1.1056,-5.1335,1.686;-2.6645,-3.6334,2.7194;-1.8412,-4.7486,2.7984;2.9521,1.0594,.5748;2.3298,2.3472,-3.0876;3.736,1.4682,-3.6568;2.311,.5923,-3.1161;5.3354,.2936,-2.0567;4.7951,-.0374,-.4133;3.9321,-.7317,-1.7735;5.9519,2.8695,-.3978;4.9314,3.4069,.9326;5.2286,1.6943,.6959;2.6979,4.0241,-1.9645;3.3488,4.6734,-.4703;4.4176,4.3445,-1.8267;-.9738,2.8625,.5743;-.7743,-.894,.7615;-2.4728,2.5379,-1.173;-3.7669,1.0476,-2.6627;-3.5921,-1.4057,-2.4256;-.6027,-4.7013,-.361;-3.4157,-2.0441,1.4935;-.4625,-6.0028,1.734;-3.2485,-3.3272,3.5778;-1.7763,-5.3142,3.7184; 0.000000 2.230498 0.000000 5.227976 6.052742 0.000000 3.295580 5.129132 5.782737 0.000000 3.683479 3.134885 6.960233 6.925430 0.000000 3.672306 3.152165 7.918413 6.735318 1.494690 0.000000 2.308955 2.409360 6.476068 5.475519 1.528453 1.528980 0.000000 4.305442 3.064310 6.839530 7.585027 1.511847 2.616420 2.644671 0.000000 4.593815 4.513171 7.149875 7.640868 1.513750 2.603847 2.570956 2.490597 0.000000 4.574274 4.536660 8.929292 7.289775 2.603091 1.513537 2.570182 3.919534 3.001918 0.000000 4.283554 3.099078 8.710015 7.224097 2.617224 1.511254 2.643912 3.052790 3.920687 2.490585 0.000000 1.351032 1.205167 5.804974 4.585492 2.631744 2.634358 1.466167 3.103626 3.833230 3.835712 3.106343 0.000000 1.421127 2.626041 4.912671 2.613965 4.908841 4.908839 3.634187 5.245216 5.897658 5.896290 5.242836 2.358408 0.000000 2.437958 3.087030 3.660143 3.443900 5.313958 5.690225 4.338789 5.323646 6.196882 6.833825 6.064033 3.079146 1.510249 0.000000 2.290521 4.009021 5.261175 1.148458 5.972182 5.848713 4.563215 6.524154 6.794265 6.573360 6.288871 3.534675 1.465742 2.448100 0.000000 2.983604 4.013366 2.408266 3.778741 5.529657 6.150847 4.677641 5.607392 6.096822 7.192018 6.799517 3.731851 2.504520 1.389922 3.014028 0.000000 3.527306 3.349978 4.136140 4.472304 5.952151 6.343655 5.166285 5.635151 6.974216 7.635093 6.447057 3.802562 2.509737 1.387458 3.516039 2.413140 0.000000 4.292842 4.944636 1.363852 4.977837 6.352703 7.169851 5.744220 6.178739 6.818589 8.286569 7.792055 4.843462 3.777239 2.395106 4.301860 1.387301 2.773739 0.000000 4.682588 4.420740 3.619475 5.526268 6.711854 7.326907 6.139250 6.192586 7.598563 8.664107 7.480698 4.892439 3.782644 2.396673 4.670260 2.778626 1.387466 2.396242 0.000000 5.000539 5.121966 2.348740 5.743214 6.902555 7.707349 6.400248 6.455618 7.537682 8.967471 8.103299 5.341221 4.283941 2.773699 4.994094 2.412637 2.407424 1.389222 1.384925 0.000000 5.529405 6.778734 1.369216 5.536935 7.512078 8.384698 6.888227 7.636615 7.559978 9.218863 9.306468 6.329258 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4.308652 4.306730 2.483670 2.484077 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6197,-1.7551,1.0582;-1.4065,-2.0633,-1.0361;2.8445,1.2983,-1.0822;1.414,-3.4442,3.0632;-2.7039,.7983,-.3963;-3.8118,-.2086,-.2242;-2.461,-.4757,.4587;-1.9987,.9475,-1.7331;-2.7183,2.1081,.375;-4.9675,.0888,.7209;-4.2698,-1.0597,-1.3977;-1.5029,-1.4995,.0321;.4572,-2.6556,.7541;1.5585,-2.0131,-.085;.9784,-3.0895,2.0574;1.6667,-.6247,-.1486;2.4517,-2.834,-.7708;2.6865,-.0615,-.914;3.4703,-2.2523,-1.5253;3.594,-.8692,-1.6006;2.1717,2.1925,-.2535;1.2898,3.0873,-.8486;2.4376,2.2361,1.1133;.6578,4.0461,-.0565;1.7927,3.1914,1.8964;.9037,4.0979,1.3151;-2.4305,-.2944,1.5259;-1.8735,.0105,-2.2708;-2.5684,1.632,-2.3706;-1.0054,1.3812,-1.5842;-3.2934,2.861,-.1754;-3.1489,2.0167,1.372;-1.6979,2.4861,.4868;-5.7095,.7217,.2222;-5.4631,-.8445,1.0064;-4.6571,.5904,1.6374;-3.4803,-1.2988,-2.1043;-4.6875,-2.0043,-1.0352;-5.0642,-.5307,-1.9353;.0706,-3.5388,.237;.9613,.0039,.3765;2.3529,-3.9125,-.7199;4.1697,-2.8815,-2.0639;4.3755,-.4032,-2.1892;1.1096,3.026,-1.9152;3.1341,1.5292,1.5488;-.0322,4.7464,-.5137;1.9921,3.2308,2.9616;.4065,4.8403,1.9291; 0.2225260 0.1853274 0.1289132 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= 725 725 725 725 725 MxSgAt= 49 MxSgA2= 49. 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= 710 RedAO= T EigKep= 1.08D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.49D-07 NBFU= 709 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 -9.89287919e-01 6.35562011e-01 -9.87369296e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 6 6 6 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 0.006331320 -0.006590647 0.011385520 -0.005550606 0.009285718 -0.010807796 0.000121321 -0.006924070 -0.010716709 -0.002388623 -0.001446514 0.007968349 0.002199245 -0.003296536 -0.005711006 0.004396100 0.005354953 0.000270971 -0.005451520 -0.003572112 0.006973311 -0.002017901 0.001060710 -0.003962734 0.002359145 -0.004003834 0.001142187 0.003398516 -0.000571261 0.003342050 -0.001528398 0.003837313 -0.002215553 0.011491765 -0.001710503 -0.002799565 -0.010955078 0.003420434 0.003700149 -0.000025977 0.000510419 -0.000573843 0.000739759 0.002106365 -0.003806060 0.003405077 -0.001922768 0.003393635 -0.001596846 0.005267569 -0.000421088 -0.001426909 0.007633507 -0.000660817 -0.002825275 0.002142973 -0.003346977 -0.002570671 -0.002127574 -0.003866466 0.001509934 -0.003481708 0.006629610 0.002725744 -0.002666587 -0.003420470 -0.004092430 0.003695437 0.000647136 0.003147593 -0.004049989 0.000328972 -0.002730675 0.001403042 0.003891475 0.000269240 -0.002587370 0.004276685 -0.001680709 0.000626678 -0.000275907 -0.001371235 0.001026763 0.001721659 0.002134501 -0.000162011 -0.001202257 -0.001159700 -0.001786895 0.000151865 0.001498124 0.000668879 -0.001402301 0.000227020 0.000248189 0.001341171 -0.001321834 -0.001378627 -0.000832130 0.001462991 0.000567605 -0.001555677 -0.000663077 0.001667460 0.001158112 -0.000023218 -0.001202690 0.000244539 -0.001885867 -0.001561305 0.000020950 -0.000394022 0.001019489 0.001907908 0.002146661 0.000342787 -0.000914517 0.002221584 -0.000663379 -0.001013013 -0.000502700 -0.000108384 -0.000257562 0.000423458 0.000871719 -0.000006953 -0.000939007 0.000656779 -0.001021871 0.000135482 -0.001635730 0.000368895 -0.000059528 0.001049447 -0.001305131 0.000584002 0.000652793 -0.001390182 0.000988449 -0.001240273 0.000052350 -0.000874302 0.000365299 0.001237094 0.000119076 -0.000791560 0.001331994 0.011491765 0.003409478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1132.95527463903 -1132.95528211528 -0.000007476251 -1132.95528211696 -0.000000001676 -1132.95528218723 -0.000000070277 -1132.95528219034 -0.000000003104 -1132.95528219219 -0.000000001850 -1132.95528219234 -0.000000000150 -1132.95528219228 0.000000000059 -1132.95528219235 -0.000000000075 -1132.95528219 9 1.128027400277e+03 -7.279230064233e+03 2.696889094393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414480134 LenY= 1413937702 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) PT463868.100S 2024-09-21T05:27:47.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N C C C 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 0.173697 -0.277648 -0.023561 -0.350544 0.418337 0.290463 -0.049192 -0.658144 -0.451092 -0.476460 -0.636127 -0.710267 0.344277 1.090613 -0.264354 0.557191 -0.323969 -1.116088 -0.310262 -0.192133 -0.276194 -0.219292 0.282932 -0.196573 -0.202225 -0.191614 0.184029 0.152008 0.159789 0.157328 0.158217 0.147107 0.158155 0.159408 0.154643 0.146694 0.152964 0.155969 0.159964 0.237915 0.186922 0.155825 0.166258 0.163420 0.157614 0.173976 0.161612 0.161618 0.156797 -0.00000 -19.18581 -19.17210 -19.12582 -14.33373 -10.31722 -10.28853 -10.24958 -10.24157 -10.23325 -10.20593 -10.19811 -10.19562 -10.18658 -10.18497 -10.18417 -10.18219 -10.18166 -10.18116 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3.54505 3.55607 3.60318 3.62291 3.62422 3.65944 3.67250 3.68474 3.71125 3.72266 3.73171 3.79177 3.80398 3.81819 3.83538 3.85615 3.85960 3.87532 3.89471 3.90429 3.97735 3.99042 4.01357 4.02747 4.03325 4.03728 4.08120 4.10253 4.14909 4.15297 4.17735 4.18424 4.19213 4.26411 4.27473 4.32852 4.34587 4.58446 4.59563 4.62608 4.83820 4.85712 5.12886 5.14481 5.16164 5.31012 5.42535 5.44315 5.66623 5.89071 5.90546 23.61720 23.63322 23.76181 23.79444 23.82110 23.86833 23.94137 23.95067 23.95647 23.96661 23.98118 23.98853 24.00388 24.00728 24.02332 24.07404 24.07533 24.09070 24.09902 24.18414 24.19387 24.35533 35.88082 49.93450 49.98403 50.03669 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 49 O O O N C C C 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 0.129696 -0.226712 0.002941 -0.339535 0.297954 0.611038 0.018562 -0.785830 -0.472409 -0.529470 -0.661248 -0.822684 0.973218 0.775082 -0.537780 1.001768 -0.144484 -1.564034 -0.303345 -0.563076 -0.302454 -0.009333 -0.043501 -0.075739 -0.121382 -0.198423 0.192450 0.157779 0.164580 0.170489 0.160854 0.149202 0.187889 0.160975 0.158245 0.146943 0.152594 0.158781 0.157306 0.251321 0.203494 0.156228 0.167969 0.163803 0.169893 0.170704 0.166482 0.163764 0.159436 -0.00000 -1.23510006e+00 1.55231462e+00 -7.33800396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1393 3.9456 -1.8651 5.3760 -146.3920 -153.1550 -167.9785 -6.8580 -9.4612 15.5752 9.4498 2.6868 -12.1367 -6.8580 -9.4612 15.5752 -45.1530 22.1526 -51.1434 -29.2242 -16.1561 -21.2759 -16.1722 79.6370 -46.1030 51.6415 -5997.6024 -4719.2386 -1828.3704 -80.7603 -112.7352 -89.2293 240.5093 -98.7239 245.1399 -1899.9993 -1284.4345 -1246.2639 100.9476 -129.7440 86.2882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1132.9552822 4.866E-9 1.035E-5 9.7451328,-1.3037351,-8.4413977,-1.7340621,10.8313161,-8.5244645 C01 [X(C22H23N1O3)] 1.7122765 -1.0271374 -0.6976488 -0.000031555 0.000012384 0.000036360 -0.000010342 -0.000011427 0.000018321 -0.000009454 -0.000016117 0.000013702 -0.000001572 0.000000466 0.000002008 0.000033923 0.000003916 0.000014829 -0.000009472 -0.000016678 -0.000028644 -0.000039968 -0.000007306 0.000018365 -0.000007174 -0.000000277 -0.000001365 0.000002706 0.000000825 -0.000003162 0.000000074 0.000008750 0.000002699 0.000008035 -0.000006938 0.000000857 0.000038367 0.000024934 -0.000045008 0.000028332 -0.000025792 -0.000013296 -0.000003986 0.000007795 -0.000001060 -0.000000176 0.000000299 0.000005277 -0.000000107 0.000006540 0.000007568 -0.000009696 0.000005206 -0.000003979 0.000005478 0.000000807 -0.000005259 -0.000000380 -0.000001064 0.000000646 0.000002659 -0.000004486 0.000001337 0.000005417 0.000008507 -0.000011384 0.000005458 0.000004944 0.000002005 -0.000007687 0.000000619 -0.000009094 -0.000000652 -0.000004696 -0.000004813 0.000000456 -0.000003629 0.000009394 0.000003179 0.000001538 0.000008070 0.000003645 -0.000000223 -0.000005670 0.000003396 -0.000004239 -0.000002149 0.000000505 -0.000002501 -0.000002073 -0.000005459 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Gaussian 16 GINC-HAMILTON03 ALCAMI Optimization Fenpropathrin CONF108 octanol EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0133,2.1217,.8772;.6417,2.6258,-1.2325;-2.1168,-2.0384,-1.138;-2.4964,3.0295,2.8486;2.8794,.4432,-.5181;3.5509,1.7859,-.3867;2.1928,1.5712,.3;2.2782,.0085,-1.8433;3.3618,-.7489,.2924;4.734,1.9536,.5564;3.6753,2.7072,-1.5896;.9317,2.1683,-.1486;-1.3147,2.565,.5558;-2.1093,1.5435,-.2533;-1.9601,2.8235,1.8501;-1.7112,.2077,-.2738;-3.2363,1.9666,-.9555;-2.4585,-.7082,-1.0125;-3.9759,1.0342,-1.6827;-3.594,-.3026,-1.715;-1.1695,-2.6046,-.2887;-.0235,-3.141,-.8645;-1.4053,-2.6977,1.0811;.909,-3.7832,-.0495;-.462,-3.3322,1.8869;.6949,-3.8765,1.3253;2.2269,1.4247,1.3726;1.8258,.8204,-2.408;3.0574,-.4453,-2.465;1.5068,-.7483,-1.6723;4.1704,-1.2618,-.2402;3.7284,-.4775,1.2822;2.5452,-1.4646,.4248;5.6551,1.6143,.0704;4.8603,3.0111,.809;4.6225,1.4031,1.4904;2.8542,2.6243,-2.2959;3.7246,3.7498,-1.2597;4.6079,2.4824,-2.1181;-1.2701,3.5114,.0087;-.8282,-.1085,.2636;-3.5319,3.0096,-.9382;-4.8535,1.3527,-2.2337;-4.1544,-1.0366,-2.282;.1252,-3.0527,-1.934;-2.3103,-2.2749,1.5013;1.8057,-4.2028,-.4915;-.6364,-3.407,2.9546;1.4242,-4.3709,1.9569; Optimization Fenpropathrin CONF108 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 49 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (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 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3777 1.4364 1.2117 1.3792 1.3925 1.152 1.507 1.5534 1.5188 1.5201 1.537 1.5223 1.5202 1.4656 1.083 1.0876 1.0953 1.094 1.0958 1.0898 1.0938 1.0953 1.0946 1.0899 1.0862 1.0947 1.0953 1.5263 1.4692 1.094 1.394 1.3936 1.3939 1.081 1.3947 1.0842 1.3955 1.3907 1.0841 1.0836 1.3902 1.3931 1.3951 1.0834 1.3935 1.0837 1.3945 1.0842 1.3964 1.0844 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.0566 120.3415 120.4963 120.7215 119.4994 115.3998 111.4905 119.8975 120.4937 115.171 120.6953 111.0939 120.9922 114.1674 124.5139 115.6927 112.6668 113.8305 109.4056 109.9196 108.0898 107.7166 107.6823 110.008 113.3068 109.9244 108.0434 107.6653 107.7066 110.1569 109.8199 113.3179 107.737 108.0495 107.5729 113.9777 110.0271 109.0897 107.622 108.3122 107.61 121.2822 109.3829 129.3163 113.1667 105.2659 109.9484 110.8576 109.5746 107.8339 120.0254 119.0126 120.9599 118.966 120.4212 120.6069 119.2505 120.2921 120.4571 123.3088 115.8552 120.8026 120.6061 119.8596 119.5332 119.4128 119.1692 121.4156 117.7134 120.7823 121.3968 119.1262 119.3765 121.4972 118.9786 119.7714 121.2494 120.2708 119.5266 120.2009 120.3803 119.4649 120.1533 119.8432 120.1037 120.053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 4 4 15 15 13 13 3 3 -1 -2 179.5921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9193 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 D115 D116 D117 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 3.8112 -174.7568 76.1439 -162.6425 -46.7436 14.5296 -167.5619 -119.7581 63.9587 -147.0482 -1.9255 0.5776 145.7004 3.5851 143.2508 -133.688 5.9777 -35.7591 85.2707 -156.6832 35.0923 156.1221 -85.8318 173.8904 -65.0798 52.9664 -86.8634 34.1869 154.7448 -155.9843 -34.9339 85.624 63.4111 -175.5386 -54.9807 140.1476 -8.0459 2.2943 -145.8992 82.1123 -159.3812 -39.0613 152.1942 -89.2993 31.0205 -66.0094 52.4971 172.817 31.992 152.9743 -89.1929 -40.7146 80.2676 -161.8995 179.897 -59.1207 58.7121 127.4179 -51.0002 -161.817 19.7649 -12.7943 168.7876 18.8361 -161.6798 -99.1669 80.3172 141.9304 -38.5854 179.5506 -1.3254 0.0767 179.2006 -179.1914 0.993 0.2878 -179.5278 177.3607 -0.4479 -1.7615 -179.5702 -0.2885 -179.9122 179.5268 -0.0969 -177.5168 1.9315 0.4482 179.8965 -0.0746 -179.5101 179.5504 0.1149 -176.3762 3.5352 -0.1172 179.7942 176.7578 -3.5155 0.6128 -179.6604 -0.3992 -179.9236 179.6914 0.167 -0.5969 179.853 179.6805 0.1304 0.4114 -179.6269 179.9326 -0.1058 0.0934 -179.8683 179.6404 -0.3213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00107 0.00134 0.00159 0.00195 0.00214 0.00360 0.01056 0.01391 0.01599 0.01725 0.01744 0.01753 0.01830 0.01859 0.01885 0.01924 0.02037 0.02275 0.02295 0.02342 0.02400 0.02449 0.02538 0.02573 0.02639 0.02752 0.02929 0.02968 0.03047 0.03304 0.03806 0.03963 0.04083 0.04312 0.04376 0.04452 0.04535 0.04612 0.04664 0.04761 0.04764 0.04812 0.06121 0.06335 0.06433 0.06818 0.07507 0.08969 0.10573 0.10826 0.11000 0.11087 0.11224 0.11276 0.11705 0.11898 0.11944 0.12076 0.12125 0.12260 0.12314 0.12428 0.12696 0.13225 0.13412 0.14185 0.14302 0.14946 0.15108 0.15381 0.16180 0.16347 0.16706 0.17029 0.17258 0.17980 0.18112 0.18871 0.19105 0.19305 0.19429 0.19454 0.20320 0.20884 0.21779 0.21834 0.22522 0.24070 0.25628 0.27140 0.27830 0.28791 0.29071 0.29191 0.30109 0.30691 0.30922 0.32147 0.32341 0.32629 0.32740 0.32793 0.32853 0.32894 0.33317 0.33454 0.33591 0.33777 0.33922 0.34338 0.34971 0.35096 0.35474 0.35503 0.35520 0.35596 0.35685 0.35789 0.35815 0.35899 0.35990 0.36032 0.36144 0.36492 0.38585 0.39177 0.39961 0.40820 0.42900 0.43305 0.45897 0.46226 0.46420 0.46485 0.48314 0.50660 0.51104 0.82026 0.84710 1.25162 Angle between quadratic step and forces= 82.54 degrees. 1 2 3 0.01139959 0.00015118 0.00000001 0.00003049 0.00000025 0.00000025 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 R50 R51 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 D115 D116 D117 2.60355 2.71440 2.28969 2.60630 2.63148 2.17704 2.84779 2.93548 2.87008 2.87253 2.90448 2.87664 2.87278 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0.00224 0.00217 0.00215 0.00244 0.00237 0.00235 0.00695 0.00567 0.00712 0.00585 0.00461 0.00334 0.00670 0.00600 0.00666 0.00596 0.00681 0.00611 -0.00035 -0.00064 0.00036 0.00007 0.00067 0.00086 -0.00003 0.00016 0.00171 -0.00042 0.00201 -0.00013 -0.00023 0.00011 -0.00042 -0.00008 -0.00184 -0.00193 0.00017 0.00007 0.00017 0.00026 -0.00018 -0.00008 -0.00001 -0.00031 0.00034 0.00004 -0.00004 -0.00005 -0.00050 -0.00051 0.00001 -0.00030 0.00032 0.00001 0.00032 0.00018 0.00033 0.00020 -0.00019 -0.00025 0.00012 0.00006 0.00003 0.00009 0.00016 0.00023 2.60359 2.71453 2.28970 2.60608 2.63187 2.17705 2.84746 2.93517 2.87008 2.87255 2.90522 2.87663 2.87272 2.76961 2.04658 2.05519 2.06974 2.06745 2.07067 2.05954 2.06700 2.06992 2.06858 2.05958 2.05271 2.06862 2.06987 2.88405 2.77641 2.06741 2.63448 2.63335 2.63413 2.04285 2.63565 2.04882 2.63733 2.62783 2.04863 2.04773 2.62698 2.63229 2.63633 2.04738 2.63339 2.04787 2.63528 2.04885 2.63889 2.04917 2.04876 2.02536 2.09933 2.10309 2.10682 2.08557 2.01396 1.94593 2.09284 2.10302 2.01005 2.10648 1.93894 2.11315 1.99281 2.17240 2.01880 1.96639 1.98665 1.90954 1.91829 1.88659 1.87999 1.87957 1.92003 1.97755 1.91845 1.88573 1.87931 1.87973 1.92255 1.91675 1.97778 1.88034 1.88580 1.87755 1.98931 1.92032 1.90399 1.87830 1.89045 1.87814 2.11660 1.90925 2.25704 1.97567 1.83705 1.91878 1.93472 1.91238 1.88202 2.09462 2.07714 2.11138 2.07621 2.10134 2.10553 2.08119 2.09944 2.10255 2.15276 2.02161 2.10830 2.10497 2.09196 2.08623 2.08428 2.07978 2.11908 2.05573 2.10648 2.11913 2.07895 2.08361 2.12063 2.07649 2.09011 2.11658 2.09902 2.08624 2.09790 2.10083 2.08524 2.09709 2.09188 2.09605 2.09526 3.13442 3.10526 0.06238 -3.05537 1.32844 -2.83912 -0.81653 0.23423 -2.94183 -2.06543 1.14061 -2.56669 -0.03338 0.00972 2.54302 0.06070 2.50063 -2.33494 0.10499 -0.62270 1.48975 -2.73303 0.61439 2.72684 -1.49594 3.03658 -1.13416 0.92625 -1.51554 0.59722 2.70113 -2.72232 -0.60956 1.49435 1.10711 -3.06332 -0.95941 2.44372 -0.14027 0.03791 -2.54608 1.43458 -2.78031 -0.68024 2.65753 -1.55737 0.54271 -1.15102 0.91726 3.01734 0.56033 2.67179 -1.55484 -0.70836 1.40310 -2.82353 -3.14095 -1.02949 1.02707 2.23081 -0.88445 -2.81712 0.35081 -0.21870 2.94923 0.33545 -2.81584 -1.72413 1.40776 2.48396 -0.66733 3.13340 -0.02377 0.00170 3.12771 -3.12681 0.01819 0.00499 -3.13320 3.09724 -0.00824 -0.02874 -3.13422 -0.00527 -3.13995 3.13291 -0.00177 -3.10009 0.03178 0.00799 3.13986 -0.00113 -3.13278 3.13357 0.00192 -3.07835 0.06139 -0.00170 3.13804 3.08497 -0.06140 0.01019 -3.13618 -0.00696 -3.14056 3.13652 0.00292 -0.01010 3.13921 3.13635 0.00247 0.00699 -3.13534 3.14054 -0.00179 0.00166 -3.13920 3.13548 -0.00538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.051358 0.011414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.990115e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 93 93 2321.4117363298 49 49 49 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 -0.0561020870 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.258289 0.000000 5.089687 5.419726 0.000000 3.317994 5.163929 6.459216 0.000000 3.602608 3.206418 5.612922 6.850033 0.000000 3.771665 3.143905 6.878458 6.970267 1.506986 0.000000 2.320882 2.422078 5.802567 5.532693 1.553392 1.536986 0.000000 4.122708 3.146655 4.899293 7.344220 1.518781 2.626926 2.653902 0.000000 4.449112 4.594797 5.807194 7.424889 1.520076 2.630999 2.597943 2.511748 0.000000 4.734629 4.516487 8.108056 7.661028 2.622051 1.522251 2.582596 3.946253 3.042363 0.000000 4.454006 3.055572 7.501530 7.608623 2.628134 1.520210 2.656848 3.049481 3.947724 2.508782 0.000000 1.377737 1.211650 5.288571 4.634386 2.627868 2.657647 1.465621 3.057706 3.822222 3.873041 3.145419 0.000000 1.436398 2.651243 4.970323 2.620929 4.821341 5.016917 3.654487 5.019968 5.737611 6.079509 5.433444 2.387461 0.000000 2.473422 3.114229 3.689616 3.461198 5.115495 5.667035 4.337649 4.912718 5.957003 6.903279 6.049912 3.106358 1.526298 0.000000 2.309335 4.038620 5.708927 1.152039 5.890184 6.037470 4.606200 6.287142 6.596228 6.873221 6.603153 3.575848 1.469181 2.466755 0.000000 2.821659 3.507427 2.440633 4.281200 4.603090 5.494826 4.174822 4.291603 5.193302 6.728860 6.082117 3.293081 2.530251 1.394013 3.378637 0.000000 3.734008 3.943417 4.162543 4.018545 6.317749 6.813442 5.586400 5.918783 7.243315 8.112477 6.980016 4.250234 2.516942 1.393610 3.199152 2.425743 0.000000 4.205803 4.557998 1.379194 5.373979 5.483035 6.536490 5.343488 4.862134 5.964909 7.828082 7.044242 4.529259 3.805466 2.401750 4.573339 1.393927 2.786112 0.000000 4.863045 4.904923 3.632380 5.167483 6.978586 7.674486 6.501700 6.339666 7.805228 9.039979 7.832485 5.265393 3.799525 2.405535 4.443618 2.792299 1.394651 2.405723 0.000000 5.060579 5.172052 2.351211 5.756255 6.625267 7.561531 6.407704 5.881841 7.253393 8.922210 7.868764 5.389017 4.309915 2.783727 5.015218 2.425404 2.419509 1.395478 1.390690 0.000000 5.009555 5.614968 1.392517 6.583770 5.073010 6.447372 5.393383 4.596897 4.930904 7.506161 7.306100 5.216797 5.240086 4.253356 5.887542 2.864019 5.060768 2.404500 4.802033 3.634741 0.000000 5.543488 5.816657 2.381672 7.614274 4.625272 6.105636 5.335940 4.021793 4.303509 7.113841 6.957560 5.441789 6.020166 5.164189 6.833305 3.796188 6.034701 3.445277 5.807178 4.639875 1.390211 0.000000 5.027906 6.154835 2.421836 6.092212 5.548074 6.842598 5.637312 5.426172 5.210053 7.720123 7.883978 5.536370 5.289579 4.501550 5.601992 3.220370 5.408832 3.074154 5.307870 4.283097 1.393064 2.427171 0.000000 6.043919 6.522752 3.658497 8.149189 4.686665 6.173223 5.517237 4.412410 3.916637 6.921586 7.221466 5.952375 6.753590 6.125864 7.449080 4.779486 7.145958 4.660860 7.052472 5.930075 2.401424 1.395056 2.795125 0.000000 5.566885 6.815166 3.682722 6.747981 5.585942 6.889714 5.797355 5.708175 4.882332 7.530479 8.104153 6.028382 6.105402 5.573790 6.335489 4.331352 6.622191 4.390700 6.644956 5.653485 2.400717 2.792653 1.393495 2.415104 0.000000 6.053407 6.987494 4.165569 7.758744 5.179807 6.568962 5.742165 5.257392 4.238081 7.134124 7.792600 6.226420 6.791430 6.303377 7.225957 5.002755 7.402578 5.044567 7.414821 6.356956 2.774702 2.419116 2.420762 1.394501 1.396428 0.000000 2.373045 3.277422 6.096228 5.202314 2.227890 2.231280 1.083022 3.514258 2.679389 2.689132 3.537894 2.131755 3.809211 4.632557 4.440204 4.438472 5.963254 5.673696 6.925447 6.811749 5.525437 5.560015 5.501968 5.557109 5.488432 5.518358 0.000000 3.971339 2.458333 5.032915 7.155012 2.196416 2.827333 2.834055 1.087568 3.480525 4.304567 2.765912 2.778667 4.657313 4.544361 6.039600 4.176179 5.389686 4.758140 5.850785 5.578196 5.019381 4.636291 5.915327 5.253264 6.397266 6.105583 3.849521 0.000000 5.198703 4.097106 5.574129 8.435259 2.147477 3.088869 3.529749 1.095255 2.790669 4.206465 3.329650 4.088374 6.107541 5.961718 7.381043 5.288358 6.906984 5.710011 7.229659 6.695078 5.221618 4.395441 6.128886 4.646679 6.297546 5.632125 4.348947 1.766951 0.000000 4.119132 3.510853 3.883360 7.122921 2.153100 3.500443 3.120963 1.094038 2.701985 4.762521 4.080354 3.340432 4.889055 4.510252 6.097854 3.636623 5.511931 4.020068 5.765190 5.120447 3.538776 2.952866 4.456642 3.493102 4.818801 4.408034 3.809372 1.761784 1.767601 0.000000 5.475271 5.343190 6.398271 8.509001 2.156642 3.113507 3.496977 2.786402 1.095754 3.360205 4.221269 4.718370 6.735298 6.877887 7.657801 6.062479 8.111332 6.696690 8.585724 7.961239 5.506373 4.637824 5.907274 4.126792 5.501834 4.622416 3.687229 3.812115 2.618211 3.067446 0.000000 4.552129 5.047885 6.516165 7.314464 2.193018 2.817718 2.742214 3.479630 1.089849 2.729069 4.288551 4.107136 5.934380 6.365651 6.601346 5.699106 7.712854 6.602801 8.392381 7.914025 5.566158 5.077301 5.596854 4.544272 5.106354 4.556082 2.425062 4.349928 3.806884 3.706425 1.768680 0.000000 4.413224 4.806325 4.950365 7.175631 2.154140 3.497937 3.058679 2.717619 1.093827 4.060988 4.768463 4.016179 5.581504 5.583310 6.380946 4.626184 6.863246 5.260748 7.294547 6.604486 3.950712 3.327279 4.190212 2.877212 3.830041 3.170531 3.057340 3.709937 3.106768 2.447272 1.767642 1.763340 0.000000 5.721832 5.277794 8.672114 8.727524 3.069598 2.160134 3.470246 4.200563 3.300506 1.095349 2.805349 4.760837 7.051094 7.771562 7.913346 7.507298 8.957398 8.508714 9.806473 9.612984 8.031418 7.465453 8.334509 7.188390 8.073822 7.505180 3.672109 4.629967 4.173544 5.082045 3.251594 3.091261 4.390482 0.000000 4.928458 4.702403 8.830016 7.634262 3.504194 2.155340 3.073804 4.766359 4.080484 1.094649 2.692566 4.130520 6.196253 7.201287 6.901924 7.226065 8.352259 8.409319 9.391246 9.424841 8.312645 8.031214 8.480699 7.906525 8.350258 8.065809 3.125571 4.935259 5.090853 5.615687 4.453671 3.698021 5.053623 1.768787 0.000000 4.705040 4.975499 8.010705 7.427577 2.827362 2.195117 2.710881 4.307524 2.766958 1.089886 3.476236 4.110198 6.121553 6.955436 6.743659 6.682597 8.249926 7.801495 9.172644 8.983090 7.264622 6.912285 7.301954 6.561998 6.959371 6.582434 2.398593 4.833120 4.638081 4.933447 3.209629 2.092714 3.697890 1.768450 1.762531 0.000000 4.288577 2.454745 6.913179 7.433630 2.813916 2.198427 2.878377 2.716423 4.281916 3.481220 1.086239 2.917925 5.051222 5.475088 6.356529 5.547127 6.270830 6.401344 7.039470 7.105175 6.896345 6.600596 7.607231 7.062988 7.998266 7.748274 3.910203 2.079415 3.080961 3.684868 4.589104 4.815313 4.920973 3.803262 3.716788 4.353637 0.000000 4.581634 3.281516 8.224393 7.489888 3.492544 2.156179 3.086359 4.053430 4.772713 2.746543 1.094657 3.396442 5.485819 6.317876 6.545555 6.562461 7.192157 7.626666 8.176260 8.378071 8.079196 7.854122 8.565343 8.132569 8.808163 8.603627 3.818109 3.674966 4.415547 5.032050 5.133668 4.932623 5.605181 3.171232 2.472853 3.725078 1.760151 0.000000 5.496629 4.066394 8.162101 8.685584 3.115442 2.144743 3.537017 3.409293 4.219520 2.729183 1.095324 4.182311 6.498740 7.034230 7.681224 6.964629 7.946675 7.831770 8.715985 8.671243 7.912167 7.392115 8.557237 7.564299 8.692147 8.222192 4.355752 3.253632 3.331042 4.500284 4.211522 4.593028 5.128285 2.576812 2.985198 3.766504 1.768417 1.767340 0.000000 2.081450 2.445321 5.729932 3.130699 5.187372 5.135703 3.979990 5.318832 6.299506 6.226999 5.259022 2.583886 1.094033 2.155316 2.083248 3.344880 2.679978 4.501071 4.039633 4.787322 6.123954 6.824202 6.302388 7.613308 7.142477 7.757257 4.294524 4.760894 6.364047 5.355466 7.241806 6.520510 6.284035 7.180618 6.202590 6.431352 4.806997 5.158722 6.335029 0.000000 2.461381 3.446060 2.711022 4.394638 3.829012 4.815415 3.456706 3.755261 4.238651 5.939327 5.625244 2.907077 2.733116 2.153603 3.520667 1.081027 3.404654 2.155478 3.873287 3.406267 2.579076 3.334007 2.775771 4.076635 3.627841 4.200529 3.593597 3.878677 4.759822 3.099824 5.154544 4.683572 3.639278 6.711073 6.510643 5.787910 5.251538 6.159134 6.475807 3.655668 0.000000 4.080682 4.201496 5.246391 3.925885 6.918571 7.208830 6.031044 6.601670 7.947457 8.466015 7.242800 4.610290 2.710284 2.154500 3.206201 3.406818 1.084188 3.870274 2.157180 3.402624 6.125407 7.081180 6.416554 8.164121 7.591011 8.390876 6.404268 5.971369 7.595075 6.328362 8.834960 8.354690 7.668525 9.346932 8.572116 8.658656 6.540105 7.301202 8.241705 2.502829 4.298482 0.000000 5.827048 5.728923 4.493354 5.847851 7.972965 8.615873 7.491158 7.267747 8.848068 10.003290 8.659627 6.203349 4.666292 3.389507 5.216557 3.876377 2.150767 3.387420 1.084087 2.143727 5.745849 6.737756 6.267680 8.022179 7.629792 8.414049 7.946215 6.702753 8.115935 6.721820 9.604193 9.453052 8.351396 10.761454 10.313411 10.181663 7.812091 8.959826 9.529293 4.746474 4.957355 2.483967 0.000000 6.109403 6.125153 2.542510 6.753155 7.401069 8.422049 7.331725 6.531687 7.950040 9.798037 8.706281 6.378980 5.393390 3.867148 6.065434 3.398600 3.409004 2.143726 2.163144 1.083602 3.916795 4.847946 4.650516 6.177900 6.023606 6.677843 7.754669 6.263195 7.238311 5.701265 8.574505 8.669196 7.238448 10.430168 10.353925 9.859912 7.907115 9.275438 9.443952 5.852391 4.290152 4.308658 2.489955 0.000000 5.889818 5.744958 2.586293 8.169451 4.670342 6.127154 5.535910 3.743595 4.554088 7.246100 6.774831 5.576469 6.311197 5.379914 7.293677 4.093788 6.119691 3.608585 5.795281 4.630734 2.141079 1.083429 3.399908 2.167794 3.875862 3.409726 5.949600 4.256536 3.959562 2.699606 4.737059 5.473463 3.733994 7.508571 8.167976 7.197725 6.309243 7.725599 7.125011 6.986268 3.795592 7.149610 6.654729 4.743541 0.000000 5.011804 6.340706 2.656940 5.475992 6.196690 7.376232 6.042606 6.119989 5.996871 8.270128 8.378643 5.742376 5.030873 4.207052 5.122297 3.110227 4.988324 2.965737 4.884898 3.985266 2.148051 3.402417 1.083663 3.878658 2.164003 3.409883 5.855746 6.478526 6.920310 5.193509 6.786651 6.304360 5.039006 8.978938 8.935269 7.848048 8.067963 8.963270 9.142934 6.065516 2.902018 5.947163 5.794639 4.387194 4.282288 0.000000 6.714586 6.966630 4.526424 9.053812 4.768579 6.238732 5.840859 4.448111 3.868530 6.897403 7.242203 6.439915 7.525761 6.957366 8.308639 5.645262 7.981153 5.537851 7.891291 6.772415 3.383444 2.147683 3.879333 1.084213 3.399610 2.154358 5.943165 5.376479 4.424941 3.662999 3.782112 4.552045 2.980717 6.998032 7.941243 6.579472 7.138927 8.216855 7.428999 8.319800 4.926512 8.983738 8.845594 6.982412 2.495510 4.962840 0.000000 5.941700 7.453824 4.562217 6.700733 6.264524 7.460854 6.311358 6.571133 5.489811 7.957902 8.753460 6.570603 6.471399 6.080124 6.464628 4.964297 7.136094 5.132385 7.237484 6.339540 3.383339 3.877026 2.145756 3.399135 1.084378 2.155726 5.834949 7.258864 7.196316 5.750646 6.157402 5.516407 4.505044 8.550725 8.718355 7.275796 8.725101 9.380742 9.376538 7.546087 4.261215 8.044245 8.207167 6.739223 4.960199 2.489120 4.297971 0.000000 6.731317 7.729082 5.249589 8.422196 5.605283 6.922587 6.216491 5.860903 4.432143 7.274286 8.230714 6.887478 7.587617 7.235486 7.951414 5.980928 8.388517 6.108126 8.463107 7.430836 3.858848 3.401312 3.401954 2.153276 2.154473 1.084149 5.880059 6.794432 6.134393 5.128518 4.694175 4.574236 3.471455 7.568482 8.223088 6.617132 8.310462 9.032424 8.585414 8.554839 5.109657 9.349676 9.472700 7.759381 4.308652 4.306730 2.483670 2.484077 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6197,-1.7551,1.0582;-1.4065,-2.0633,-1.0361;2.8445,1.2983,-1.0822;1.414,-3.4442,3.0632;-2.7039,.7983,-.3963;-3.8118,-.2086,-.2242;-2.461,-.4757,.4587;-1.9987,.9475,-1.7331;-2.7183,2.1081,.375;-4.9675,.0888,.7209;-4.2698,-1.0597,-1.3977;-1.5029,-1.4995,.0321;.4572,-2.6556,.7541;1.5585,-2.0131,-.085;.9784,-3.0895,2.0574;1.6667,-.6247,-.1486;2.4517,-2.834,-.7708;2.6865,-.0615,-.914;3.4703,-2.2523,-1.5253;3.594,-.8692,-1.6006;2.1717,2.1925,-.2535;1.2898,3.0873,-.8486;2.4376,2.2361,1.1133;.6578,4.0461,-.0565;1.7927,3.1914,1.8964;.9037,4.0979,1.3151;-2.4305,-.2944,1.5259;-1.8735,.0105,-2.2708;-2.5684,1.632,-2.3706;-1.0054,1.3812,-1.5842;-3.2934,2.861,-.1754;-3.1489,2.0167,1.372;-1.6979,2.4861,.4868;-5.7095,.7217,.2222;-5.4631,-.8445,1.0064;-4.6571,.5904,1.6374;-3.4803,-1.2988,-2.1043;-4.6875,-2.0043,-1.0352;-5.0642,-.5307,-1.9353;.0706,-3.5388,.237;.9613,.0039,.3765;2.3529,-3.9125,-.7199;4.1697,-2.8815,-2.0639;4.3755,-.4032,-2.1892;1.1096,3.026,-1.9152;3.1341,1.5292,1.5488;-.0322,4.7464,-.5137;1.9921,3.2308,2.9616;.4065,4.8403,1.9291; 0.2225260 0.1853274 0.1289132 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= 710 RedAO= T EigKep= 1.08D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.49D-07 NBFU= 709 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.95528219222 -1132.95528219 1 1.128027400112e+03 -7.279230064076e+03 2.696889094402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414480134 LenY= 1413937702 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15135 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= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.73D-14 1.00D-09 XBig12= 2.78D+02 6.57D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.73D-14 1.00D-09 XBig12= 6.07D+01 1.04D+00. 147 vectors produced by pass 2 Test12= 5.73D-14 1.00D-09 XBig12= 8.15D-01 8.34D-02. 147 vectors produced by pass 3 Test12= 5.73D-14 1.00D-09 XBig12= 3.51D-03 5.25D-03. 147 vectors produced by pass 4 Test12= 5.73D-14 1.00D-09 XBig12= 8.33D-06 2.27D-04. 127 vectors produced by pass 5 Test12= 5.73D-14 1.00D-09 XBig12= 1.53D-08 9.69D-06. 42 vectors produced by pass 6 Test12= 5.73D-14 1.00D-09 XBig12= 2.25D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 5.73D-14 1.00D-09 XBig12= 3.11D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 907 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.962 -44.805 396.055 -13.998 4.410 346.816 373.871 -46.753 425.968 -12.956 1.141 406.574 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140414.800S 2024-09-21T10:21:40.000 -19.18581 -19.17210 -19.12582 -14.33373 -10.31722 -10.28853 -10.24958 -10.24157 -10.23325 -10.20593 -10.19811 -10.19562 -10.18658 -10.18497 -10.18417 -10.18219 -10.18166 -10.18116 -10.18029 -10.18010 -10.18003 -10.17735 -10.15693 -10.15629 -10.15445 -10.15360 -1.12510 -1.08931 -1.04007 -0.93395 -0.88616 -0.87865 -0.86302 -0.81376 -0.77140 -0.75866 -0.75540 -0.75375 -0.73633 -0.71559 -0.70003 -0.67253 -0.65679 -0.64227 -0.62496 -0.61691 -0.59474 -0.57241 -0.56058 -0.53729 -0.51907 -0.51625 -0.51168 -0.49605 -0.48843 -0.48467 -0.48017 -0.47372 -0.46919 -0.45406 -0.44921 -0.44514 -0.43706 -0.43163 -0.41809 -0.41719 -0.41054 -0.40782 -0.39765 -0.39361 -0.39199 -0.38960 -0.38290 -0.38052 -0.37799 -0.37494 -0.37251 -0.36914 -0.36776 -0.36641 -0.35974 -0.35786 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24.18414 24.19387 24.35533 35.88082 49.93450 49.98402 50.03669 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 49 O O O N C C C 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 0.129696 -0.226712 0.002941 -0.339535 0.297954 0.611038 0.018562 -0.785830 -0.472409 -0.529470 -0.661248 -0.822684 0.973218 0.775082 -0.537780 1.001769 -0.144484 -1.564034 -0.303345 -0.563076 -0.302454 -0.009333 -0.043501 -0.075739 -0.121382 -0.198423 0.192450 0.157779 0.164580 0.170489 0.160854 0.149202 0.187889 0.160975 0.158245 0.146943 0.152594 0.158781 0.157306 0.251321 0.203494 0.156228 0.167969 0.163803 0.169893 0.170704 0.166482 0.163764 0.159436 -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 23 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C 0.129696 -0.226712 0.002941 -0.339535 0.297954 0.611038 0.211012 -0.292982 0.025536 -0.063307 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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 9.0216 12.0491 30.0991 33.1730 54.2497 57.4277 57.6702 84.7755 96.5591 132.7166 143.8081 164.5087 165.8082 179.5902 190.1573 200.2947 209.1907 227.2970 237.6886 268.0688 271.4856 285.8025 324.1780 335.5639 359.0013 377.5660 389.3058 399.9992 410.9857 423.0859 425.7302 450.5124 455.7346 464.7587 496.0491 508.5799 569.4539 581.8689 612.3107 623.4172 631.6166 644.7985 666.6084 670.4473 704.5257 706.2942 745.1623 764.3123 787.5514 798.4874 806.7420 846.3890 847.3378 854.7206 892.1496 907.6981 930.8482 935.5935 959.0827 968.1146 971.0168 980.7371 981.6028 990.7866 992.8111 1008.4824 1011.1169 1012.8678 1016.2254 1021.5431 1032.1500 1040.3596 1048.3034 1062.9234 1093.7449 1109.7379 1128.9164 1137.8550 1151.9785 1167.5099 1177.4595 1181.3267 1187.0843 1189.0990 1205.7372 1219.6734 1252.7079 1290.7602 1291.2166 1316.8612 1325.4903 1341.8967 1352.0215 1356.8352 1367.0895 1410.3827 1414.7995 1418.3073 1426.5868 1443.8937 1469.8370 1472.3715 1476.4046 1478.8964 1479.9792 1484.8271 1493.7782 1497.9157 1506.4964 1511.8413 1516.4219 1518.9060 1622.5192 1627.3217 1636.6126 1638.7480 1739.6946 2355.9819 3018.5289 3020.7476 3023.3386 3027.9403 3064.4168 3069.9550 3074.0966 3076.1244 3079.9776 3111.3259 3124.7366 3142.3986 3160.0459 3168.2107 3168.6750 3173.2886 3176.9948 3185.4127 3186.3371 3193.8515 3196.7818 3197.6441 3212.0847 5.2324 5.0169 3.8358 4.0675 4.9147 6.5189 4.5329 5.5897 8.4303 2.2055 2.1648 1.9918 1.3328 2.3109 2.2055 2.0130 4.3311 2.7746 1.4286 3.3299 3.5320 2.5994 5.5611 5.6551 2.8872 3.6304 3.9570 3.0712 3.1272 3.1161 4.7945 3.0514 3.4292 3.7379 3.6765 2.9330 5.6550 7.3574 5.7640 5.1301 5.9057 3.9291 3.3400 5.4315 2.4323 1.9096 3.4417 5.4991 1.9135 4.4175 1.9789 1.9212 1.9946 5.0876 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 326.24029999999976 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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 Fenpropathrin CONF108 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 49 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 93 93 2321.4117363298 49 49 49 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 -0.0561020870 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.258289 0.000000 5.089687 5.419726 0.000000 3.317994 5.163929 6.459216 0.000000 3.602608 3.206418 5.612922 6.850033 0.000000 3.771665 3.143905 6.878458 6.970267 1.506986 0.000000 2.320882 2.422078 5.802567 5.532693 1.553392 1.536986 0.000000 4.122708 3.146655 4.899293 7.344220 1.518781 2.626926 2.653902 0.000000 4.449112 4.594797 5.807194 7.424889 1.520076 2.630999 2.597943 2.511748 0.000000 4.734629 4.516487 8.108056 7.661028 2.622051 1.522251 2.582596 3.946253 3.042363 0.000000 4.454006 3.055572 7.501530 7.608623 2.628134 1.520210 2.656848 3.049481 3.947724 2.508782 0.000000 1.377737 1.211650 5.288571 4.634386 2.627868 2.657647 1.465621 3.057706 3.822222 3.873041 3.145419 0.000000 1.436398 2.651243 4.970323 2.620929 4.821341 5.016917 3.654487 5.019968 5.737611 6.079509 5.433444 2.387461 0.000000 2.473422 3.114229 3.689616 3.461198 5.115495 5.667035 4.337649 4.912718 5.957003 6.903279 6.049912 3.106358 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5.073010 6.447372 5.393383 4.596897 4.930904 7.506161 7.306100 5.216797 5.240086 4.253356 5.887542 2.864019 5.060768 2.404500 4.802033 3.634741 0.000000 5.543488 5.816657 2.381672 7.614274 4.625272 6.105636 5.335940 4.021793 4.303509 7.113841 6.957560 5.441789 6.020166 5.164189 6.833305 3.796188 6.034701 3.445277 5.807178 4.639875 1.390211 0.000000 5.027906 6.154835 2.421836 6.092212 5.548074 6.842598 5.637312 5.426172 5.210053 7.720123 7.883978 5.536370 5.289579 4.501550 5.601992 3.220370 5.408832 3.074154 5.307870 4.283097 1.393064 2.427171 0.000000 6.043919 6.522752 3.658497 8.149189 4.686665 6.173223 5.517237 4.412410 3.916637 6.921586 7.221466 5.952375 6.753590 6.125864 7.449080 4.779486 7.145958 4.660860 7.052472 5.930075 2.401424 1.395056 2.795125 0.000000 5.566885 6.815166 3.682722 6.747981 5.585942 6.889714 5.797355 5.708175 4.882332 7.530479 8.104153 6.028382 6.105402 5.573790 6.335489 4.331352 6.622191 4.390700 6.644956 5.653485 2.400717 2.792653 1.393495 2.415104 0.000000 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8.310462 9.032424 8.585414 8.554839 5.109657 9.349676 9.472700 7.759381 4.308652 4.306730 2.483670 2.484077 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6197,-1.7551,1.0582;-1.4065,-2.0633,-1.0361;2.8445,1.2983,-1.0822;1.414,-3.4442,3.0632;-2.7039,.7983,-.3963;-3.8118,-.2086,-.2242;-2.461,-.4757,.4587;-1.9987,.9475,-1.7331;-2.7183,2.1081,.375;-4.9675,.0888,.7209;-4.2698,-1.0597,-1.3977;-1.5029,-1.4995,.0321;.4572,-2.6556,.7541;1.5585,-2.0131,-.085;.9784,-3.0895,2.0574;1.6667,-.6247,-.1486;2.4517,-2.834,-.7708;2.6865,-.0615,-.914;3.4703,-2.2523,-1.5253;3.594,-.8692,-1.6006;2.1717,2.1925,-.2535;1.2898,3.0873,-.8486;2.4376,2.2361,1.1133;.6578,4.0461,-.0565;1.7927,3.1914,1.8964;.9037,4.0979,1.3151;-2.4305,-.2944,1.5259;-1.8735,.0105,-2.2708;-2.5684,1.632,-2.3706;-1.0054,1.3812,-1.5842;-3.2934,2.861,-.1754;-3.1489,2.0167,1.372;-1.6979,2.4861,.4868;-5.7095,.7217,.2222;-5.4631,-.8445,1.0064;-4.6571,.5904,1.6374;-3.4803,-1.2988,-2.1043;-4.6875,-2.0043,-1.0352;-5.0642,-.5307,-1.9353;.0706,-3.5388,.237;.9613,.0039,.3765;2.3529,-3.9125,-.7199;4.1697,-2.8815,-2.0639;4.3755,-.4032,-2.1892;1.1096,3.026,-1.9152;3.1341,1.5292,1.5488;-.0322,4.7464,-.5137;1.9921,3.2308,2.9616;.4065,4.8403,1.9291; 0.2225260 0.1853274 0.1289132 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= 710 RedAO= T EigKep= 1.08D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.49D-07 NBFU= 709 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.95528219214 -1132.95528219 1 1.128027400276e+03 -7.279230064688e+03 2.696889094849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414480134 LenY= 1413937702 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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0.03000 0.03449 0.03619 0.03890 0.04376 0.04647 0.04836 0.05137 0.05385 0.06112 0.06169 0.06428 0.07026 0.07340 0.07575 0.07844 0.08336 0.08825 0.09054 0.09273 0.09382 0.09570 0.10190 0.10635 0.10641 0.10896 0.11078 0.11459 0.12146 0.12313 0.12596 0.12865 0.12911 0.13143 0.13365 0.13766 0.14160 0.14226 0.14583 0.14746 0.15028 0.15435 0.15573 0.15673 0.15992 0.16084 0.16349 0.16649 0.16822 0.17024 0.17309 0.17656 0.18008 0.18189 0.18682 0.19011 0.19303 0.19575 0.19849 0.19912 0.20064 0.20135 0.20445 0.20663 0.20848 0.20998 0.21079 0.21505 0.21742 0.21799 0.22111 0.22164 0.22435 0.22599 0.23101 0.23253 0.23409 0.23585 0.23856 0.24085 0.24213 0.24333 0.24419 0.24729 0.25234 0.25404 0.25514 0.25545 0.25893 0.26249 0.26323 0.26421 0.26858 0.27072 0.27257 0.27361 0.27596 0.27871 0.28522 0.28748 0.29085 0.29343 0.29495 0.29558 0.29928 0.30211 0.30833 0.31000 0.31292 0.31675 0.31836 0.32026 0.32291 0.32852 0.33190 0.33743 0.34086 0.34452 0.34800 0.35049 0.35437 0.35714 0.36047 0.36435 0.36807 0.37351 0.37673 0.37843 0.38440 0.38709 0.39359 0.39656 0.40124 0.40450 0.40856 0.41099 0.41899 0.42007 0.42623 0.44317 0.44689 0.45183 0.45723 0.46560 0.47902 0.48345 0.49111 0.49904 0.50605 0.51446 0.52318 0.52574 0.53339 0.53510 0.54081 0.54824 0.55256 0.55495 0.56269 0.56617 0.57177 0.57317 0.57732 0.58433 0.58621 0.58993 0.59496 0.59614 0.60022 0.60430 0.61093 0.61872 0.62043 0.62834 0.63535 0.63755 0.63933 0.64864 0.65126 0.65309 0.65544 0.66192 0.66471 0.67036 0.67462 0.67920 0.68269 0.68439 0.68816 0.69226 0.69449 0.69876 0.70018 0.70300 0.70680 0.70986 0.71308 0.71885 0.72293 0.72852 0.73195 0.73599 0.74044 0.74376 0.74776 0.75083 0.75369 0.75773 0.76270 0.76982 0.77237 0.77967 0.78185 0.78503 0.79146 0.79403 0.79648 0.79977 0.80879 0.81143 0.81580 0.82111 0.82994 0.83172 0.83711 0.84493 0.84882 0.85643 0.86076 0.86489 0.86867 0.87656 0.88371 0.89046 0.89689 0.90879 0.91150 0.91367 0.93002 0.93971 0.94486 0.94905 0.95559 0.96719 0.96800 0.97809 0.98259 0.99276 0.99579 1.00817 1.01403 1.01836 1.02707 1.03635 1.03850 1.04371 1.05408 1.06080 1.06361 1.07349 1.07595 1.08543 1.08960 1.09930 1.10829 1.11667 1.12604 1.12948 1.13765 1.14400 1.15096 1.16499 1.16830 1.17933 1.18425 1.19179 1.19814 1.21870 1.24852 1.27130 1.29076 1.29968 1.30385 1.30922 1.31774 1.32853 1.33439 1.33998 1.35374 1.35957 1.37396 1.38986 1.39659 1.41039 1.41342 1.42872 1.44823 1.45201 1.46054 1.46996 1.48169 1.48336 1.48756 1.49349 1.49965 1.50295 1.50786 1.51433 1.52020 1.52780 1.53256 1.53937 1.54514 1.55004 1.55221 1.56051 1.56826 1.57386 1.57710 1.57955 1.58484 1.58635 1.60057 1.60911 1.60999 1.62141 1.62638 1.62972 1.63678 1.64949 1.65288 1.65809 1.66465 1.67267 1.67435 1.67732 1.68366 1.68813 1.69328 1.70159 1.70622 1.71230 1.72303 1.73149 1.73529 1.74112 1.74395 1.74679 1.75766 1.76571 1.76766 1.76957 1.78216 1.78871 1.79192 1.79894 1.80719 1.81151 1.82263 1.83683 1.84169 1.85080 1.85804 1.87044 1.88193 1.89743 1.90772 1.91644 1.92294 1.92654 1.93150 1.93444 1.93672 1.93745 1.95206 1.95787 1.95946 1.96805 1.97165 1.97865 1.98320 1.98714 2.00210 2.00841 2.01251 2.02152 2.02453 2.03319 2.03715 2.04469 2.05841 2.07461 2.07770 2.08173 2.09017 2.09195 2.10184 2.11597 2.11886 2.12208 2.13463 2.15241 2.16954 2.17540 2.18600 2.20295 2.20981 2.21442 2.22849 2.23502 2.24405 2.27545 2.28062 2.29194 2.32691 2.33771 2.35123 2.36219 2.40115 2.41110 2.41860 2.42116 2.42606 2.43389 2.44207 2.45749 2.46523 2.48295 2.49041 2.49432 2.50350 2.51079 2.51553 2.53136 2.53493 2.55247 2.56277 2.56813 2.59443 2.59943 2.61063 2.62410 2.62504 2.63281 2.63758 2.64304 2.64571 2.65763 2.66830 2.67466 2.68642 2.69159 2.70137 2.71229 2.71556 2.72283 2.73235 2.73631 2.73958 2.74881 2.75342 2.75932 2.76226 2.76586 2.77465 2.77917 2.78191 2.79395 2.79655 2.80921 2.81331 2.81719 2.82496 2.82946 2.84303 2.84411 2.85103 2.86522 2.87308 2.87903 2.88311 2.89100 2.89877 2.90695 2.91886 2.92217 2.93447 2.93790 2.95068 2.95859 2.96731 2.96925 2.99203 3.00441 3.00730 3.04999 3.06244 3.06663 3.08830 3.09159 3.10415 3.10903 3.11416 3.13130 3.13227 3.14269 3.15499 3.16474 3.17238 3.18373 3.19434 3.20992 3.22601 3.23194 3.25051 3.31257 3.32064 3.33988 3.35830 3.37057 3.37665 3.38574 3.40891 3.42864 3.45934 3.51642 3.52231 3.54505 3.55607 3.60318 3.62291 3.62422 3.65944 3.67250 3.68474 3.71125 3.72266 3.73171 3.79177 3.80398 3.81819 3.83538 3.85615 3.85960 3.87532 3.89471 3.90429 3.97735 3.99042 4.01357 4.02747 4.03325 4.03728 4.08120 4.10253 4.14909 4.15297 4.17735 4.18424 4.19213 4.26411 4.27473 4.32852 4.34587 4.58446 4.59563 4.62608 4.83820 4.85712 5.12886 5.14481 5.16164 5.31012 5.42535 5.44315 5.66623 5.89071 5.90546 23.61720 23.63322 23.76181 23.79444 23.82110 23.86833 23.94137 23.95067 23.95647 23.96661 23.98118 23.98853 24.00388 24.00728 24.02332 24.07404 24.07533 24.09070 24.09902 24.18414 24.19387 24.35533 35.88082 49.93450 49.98403 50.03669 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 49 O O O N C C C 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 0.129696 -0.226712 0.002941 -0.339535 0.297954 0.611038 0.018562 -0.785830 -0.472409 -0.529470 -0.661248 -0.822683 0.973218 0.775082 -0.537780 1.001768 -0.144484 -1.564034 -0.303345 -0.563076 -0.302454 -0.009333 -0.043501 -0.075739 -0.121382 -0.198423 0.192450 0.157779 0.164580 0.170489 0.160854 0.149202 0.187889 0.160975 0.158245 0.146943 0.152594 0.158781 0.157306 0.251321 0.203494 0.156228 0.167969 0.163803 0.169893 0.170704 0.166482 0.163764 0.159436 -0.00000 -3.1393 3.9456 -1.8651 5.3760 -146.3920 -153.1550 -167.9785 -6.8580 -9.4612 15.5752 9.4499 2.6868 -12.1367 -6.8580 -9.4612 15.5752 -45.1530 22.1526 -51.1434 -29.2242 -16.1561 -21.2759 -16.1722 79.6370 -46.1030 51.6415 -5997.6024 -4719.2386 -1828.3704 -80.7602 -112.7352 -89.2293 240.5093 -98.7239 245.1398 -1899.9993 -1284.4345 -1246.2639 100.9476 -129.7440 86.2882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Fenpropathrin CONF108 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9552822 RMSD=5.022e-09 Dipole=1.7122763,-1.0271377,-0.6976488 Quadrupole=9.7451344,-1.3037371,-8.4413973,-1.7340591,10.8313157,-8.524461 PG=C01 [X(C22H23N1O3)] 0 0.0132547497 2.1216755124 0.8772297281 0 0.6417215788 2.625795 -1.2324533183 0 -2.1167922014 -2.0384426943 -1.1380208969 0 -2.4964414824 3.0295030068 2.8486145035 0 2.8793924943 0.4432284313 -0.5180669496 0 3.5509278623 1.7859115326 -0.3867264583 0 2.1927729977 1.5711893946 0.300030461 0 2.2781770904 0.0084832648 -1.8432965837 0 3.3617550689 -0.7488820605 0.2923844077 0 4.7340077265 1.9535604907 0.5563867655 0 3.6752621473 2.7072059347 -1.5895549386 0 0.9317325524 2.1682874043 -0.1486281443 0 -1.3146759967 2.5649947949 0.5558148068 0 -2.1093486294 1.5435246974 -0.253307182 0 -1.9600729579 2.8235038324 1.8500826065 0 -1.7111776678 0.2077441422 -0.2738385132 0 -3.2363274875 1.9665663077 -0.9555202917 0 -2.4585394693 -0.7081714506 -1.0124736929 0 -3.9758977812 1.034214374 -1.6827113658 0 -3.5940294464 -0.3026295803 -1.7150096537 0 -1.1695404721 -2.6045524402 -0.2887056145 0 -0.0234805365 -3.1409706725 -0.8644555742 0 -1.4053037122 -2.6976571625 1.0811029552 0 0.9090076407 -3.7832183973 -0.0494924167 0 -0.4619928303 -3.3322110193 1.8869162643 0 0.6948707592 -3.8765213881 1.325306636 0 2.2268975913 1.4246987682 1.3725569593 0 1.8258177287 0.8204286378 -2.4080255462 0 3.0573807358 -0.4453214432 -2.4649763209 0 1.5068096515 -0.7482625236 -1.6722789272 0 4.1703926184 -1.2618298774 -0.2402186712 0 3.7284145362 -0.4774582157 1.2821625968 0 2.545216524 -1.4645531167 0.4248095038 0 5.6551460514 1.614257533 0.0704173695 0 4.8603047753 3.011141397 0.8090301889 0 4.6224948014 1.4031503922 1.4904456547 0 2.8541758847 2.6242757822 -2.295852423 0 3.7246100572 3.7498090908 -1.2596813773 0 4.6079051149 2.4823729045 -2.1181026596 0 -1.2700619601 3.5113495684 0.008703832 0 -0.8281501993 -0.1085468938 0.2636014005 0 -3.5318521589 3.0095572302 -0.9382176495 0 -4.8534901916 1.3527439883 -2.2337236474 0 -4.1544214002 -1.0365760853 -2.28199946 0 0.125206854 -3.0527250214 -1.93399895 0 -2.3103084641 -2.2748886717 1.5012923283 0 1.8057039267 -4.2028273745 -0.4915126756 0 -0.6363883757 -3.4070181722 2.9545615425 0 1.424248935 -4.3709340591 1.956925754 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0133,2.1217,.8772;.6417,2.6258,-1.2325;-2.1168,-2.0384,-1.138;-2.4964,3.0295,2.8486;2.8794,.4432,-.5181;3.5509,1.7859,-.3867;2.1928,1.5712,.3;2.2782,.0085,-1.8433;3.3618,-.7489,.2924;4.734,1.9536,.5564;3.6753,2.7072,-1.5896;.9317,2.1683,-.1486;-1.3147,2.565,.5558;-2.1093,1.5435,-.2533;-1.9601,2.8235,1.8501;-1.7112,.2077,-.2738;-3.2363,1.9666,-.9555;-2.4585,-.7082,-1.0125;-3.9759,1.0342,-1.6827;-3.594,-.3026,-1.715;-1.1695,-2.6046,-.2887;-.0235,-3.141,-.8645;-1.4053,-2.6977,1.0811;.909,-3.7832,-.0495;-.462,-3.3322,1.8869;.6949,-3.8765,1.3253;2.2269,1.4247,1.3726;1.8258,.8204,-2.408;3.0574,-.4453,-2.465;1.5068,-.7483,-1.6723;4.1704,-1.2618,-.2402;3.7284,-.4775,1.2822;2.5452,-1.4646,.4248;5.6551,1.6143,.0704;4.8603,3.0111,.809;4.6225,1.4031,1.4904;2.8542,2.6243,-2.2959;3.7246,3.7498,-1.2597;4.6079,2.4824,-2.1181;-1.2701,3.5114,.0087;-.8282,-.1085,.2636;-3.5319,3.0096,-.9382;-4.8535,1.3527,-2.2337;-4.1544,-1.0366,-2.282;.1252,-3.0527,-1.934;-2.3103,-2.2749,1.5013;1.8057,-4.2028,-.4915;-.6364,-3.407,2.9546;1.4242,-4.3709,1.9569; 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 Fenpropathrin CONF108 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 49 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 93 93 2321.4117363298 49 49 49 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 -0.0561020870 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.258289 0.000000 5.089687 5.419726 0.000000 3.317994 5.163929 6.459216 0.000000 3.602608 3.206418 5.612922 6.850033 0.000000 3.771665 3.143905 6.878458 6.970267 1.506986 0.000000 2.320882 2.422078 5.802567 5.532693 1.553392 1.536986 0.000000 4.122708 3.146655 4.899293 7.344220 1.518781 2.626926 2.653902 0.000000 4.449112 4.594797 5.807194 7.424889 1.520076 2.630999 2.597943 2.511748 0.000000 4.734629 4.516487 8.108056 7.661028 2.622051 1.522251 2.582596 3.946253 3.042363 0.000000 4.454006 3.055572 7.501530 7.608623 2.628134 1.520210 2.656848 3.049481 3.947724 2.508782 0.000000 1.377737 1.211650 5.288571 4.634386 2.627868 2.657647 1.465621 3.057706 3.822222 3.873041 3.145419 0.000000 1.436398 2.651243 4.970323 2.620929 4.821341 5.016917 3.654487 5.019968 5.737611 6.079509 5.433444 2.387461 0.000000 2.473422 3.114229 3.689616 3.461198 5.115495 5.667035 4.337649 4.912718 5.957003 6.903279 6.049912 3.106358 1.526298 0.000000 2.309335 4.038620 5.708927 1.152039 5.890184 6.037470 4.606200 6.287142 6.596228 6.873221 6.603153 3.575848 1.469181 2.466755 0.000000 2.821659 3.507427 2.440633 4.281200 4.603090 5.494826 4.174822 4.291603 5.193302 6.728860 6.082117 3.293081 2.530251 1.394013 3.378637 0.000000 3.734008 3.943417 4.162543 4.018545 6.317749 6.813442 5.586400 5.918783 7.243315 8.112477 6.980016 4.250234 2.516942 1.393610 3.199152 2.425743 0.000000 4.205803 4.557998 1.379194 5.373979 5.483035 6.536490 5.343488 4.862134 5.964909 7.828082 7.044242 4.529259 3.805466 2.401750 4.573339 1.393927 2.786112 0.000000 4.863045 4.904923 3.632380 5.167483 6.978586 7.674486 6.501700 6.339666 7.805228 9.039979 7.832485 5.265393 3.799525 2.405535 4.443618 2.792299 1.394651 2.405723 0.000000 5.060579 5.172052 2.351211 5.756255 6.625267 7.561531 6.407704 5.881841 7.253393 8.922210 7.868764 5.389017 4.309915 2.783727 5.015218 2.425404 2.419509 1.395478 1.390690 0.000000 5.009555 5.614968 1.392517 6.583770 5.073010 6.447372 5.393383 4.596897 4.930904 7.506161 7.306100 5.216797 5.240086 4.253356 5.887542 2.864019 5.060768 2.404500 4.802033 3.634741 0.000000 5.543488 5.816657 2.381672 7.614274 4.625272 6.105636 5.335940 4.021793 4.303509 7.113841 6.957560 5.441789 6.020166 5.164189 6.833305 3.796188 6.034701 3.445277 5.807178 4.639875 1.390211 0.000000 5.027906 6.154835 2.421836 6.092212 5.548074 6.842598 5.637312 5.426172 5.210053 7.720123 7.883978 5.536370 5.289579 4.501550 5.601992 3.220370 5.408832 3.074154 5.307870 4.283097 1.393064 2.427171 0.000000 6.043919 6.522752 3.658497 8.149189 4.686665 6.173223 5.517237 4.412410 3.916637 6.921586 7.221466 5.952375 6.753590 6.125864 7.449080 4.779486 7.145958 4.660860 7.052472 5.930075 2.401424 1.395056 2.795125 0.000000 5.566885 6.815166 3.682722 6.747981 5.585942 6.889714 5.797355 5.708175 4.882332 7.530479 8.104153 6.028382 6.105402 5.573790 6.335489 4.331352 6.622191 4.390700 6.644956 5.653485 2.400717 2.792653 1.393495 2.415104 0.000000 6.053407 6.987494 4.165569 7.758744 5.179807 6.568962 5.742165 5.257392 4.238081 7.134124 7.792600 6.226420 6.791430 6.303377 7.225957 5.002755 7.402578 5.044567 7.414821 6.356956 2.774702 2.419116 2.420762 1.394501 1.396428 0.000000 2.373045 3.277422 6.096228 5.202314 2.227890 2.231280 1.083022 3.514258 2.679389 2.689132 3.537894 2.131755 3.809211 4.632557 4.440204 4.438472 5.963254 5.673696 6.925447 6.811749 5.525437 5.560015 5.501968 5.557109 5.488432 5.518358 0.000000 3.971339 2.458333 5.032915 7.155012 2.196416 2.827333 2.834055 1.087568 3.480525 4.304567 2.765912 2.778667 4.657313 4.544361 6.039600 4.176179 5.389686 4.758140 5.850785 5.578196 5.019381 4.636291 5.915327 5.253264 6.397266 6.105583 3.849521 0.000000 5.198703 4.097106 5.574129 8.435259 2.147477 3.088869 3.529749 1.095255 2.790669 4.206465 3.329650 4.088374 6.107541 5.961718 7.381043 5.288358 6.906984 5.710011 7.229659 6.695078 5.221618 4.395441 6.128886 4.646679 6.297546 5.632125 4.348947 1.766951 0.000000 4.119132 3.510853 3.883360 7.122921 2.153100 3.500443 3.120963 1.094038 2.701985 4.762521 4.080354 3.340432 4.889055 4.510252 6.097854 3.636623 5.511931 4.020068 5.765190 5.120447 3.538776 2.952866 4.456642 3.493102 4.818801 4.408034 3.809372 1.761784 1.767601 0.000000 5.475271 5.343190 6.398271 8.509001 2.156642 3.113507 3.496977 2.786402 1.095754 3.360205 4.221269 4.718370 6.735298 6.877887 7.657801 6.062479 8.111332 6.696690 8.585724 7.961239 5.506373 4.637824 5.907274 4.126792 5.501834 4.622416 3.687229 3.812115 2.618211 3.067446 0.000000 4.552129 5.047885 6.516165 7.314464 2.193018 2.817718 2.742214 3.479630 1.089849 2.729069 4.288551 4.107136 5.934380 6.365651 6.601346 5.699106 7.712854 6.602801 8.392381 7.914025 5.566158 5.077301 5.596854 4.544272 5.106354 4.556082 2.425062 4.349928 3.806884 3.706425 1.768680 0.000000 4.413224 4.806325 4.950365 7.175631 2.154140 3.497937 3.058679 2.717619 1.093827 4.060988 4.768463 4.016179 5.581504 5.583310 6.380946 4.626184 6.863246 5.260748 7.294547 6.604486 3.950712 3.327279 4.190212 2.877212 3.830041 3.170531 3.057340 3.709937 3.106768 2.447272 1.767642 1.763340 0.000000 5.721832 5.277794 8.672114 8.727524 3.069598 2.160134 3.470246 4.200563 3.300506 1.095349 2.805349 4.760837 7.051094 7.771562 7.913346 7.507298 8.957398 8.508714 9.806473 9.612984 8.031418 7.465453 8.334509 7.188390 8.073822 7.505180 3.672109 4.629967 4.173544 5.082045 3.251594 3.091261 4.390482 0.000000 4.928458 4.702403 8.830016 7.634262 3.504194 2.155340 3.073804 4.766359 4.080484 1.094649 2.692566 4.130520 6.196253 7.201287 6.901924 7.226065 8.352259 8.409319 9.391246 9.424841 8.312645 8.031214 8.480699 7.906525 8.350258 8.065809 3.125571 4.935259 5.090853 5.615687 4.453671 3.698021 5.053623 1.768787 0.000000 4.705040 4.975499 8.010705 7.427577 2.827362 2.195117 2.710881 4.307524 2.766958 1.089886 3.476236 4.110198 6.121553 6.955436 6.743659 6.682597 8.249926 7.801495 9.172644 8.983090 7.264622 6.912285 7.301954 6.561998 6.959371 6.582434 2.398593 4.833120 4.638081 4.933447 3.209629 2.092714 3.697890 1.768450 1.762531 0.000000 4.288577 2.454745 6.913179 7.433630 2.813916 2.198427 2.878377 2.716423 4.281916 3.481220 1.086239 2.917925 5.051222 5.475088 6.356529 5.547127 6.270830 6.401344 7.039470 7.105175 6.896345 6.600596 7.607231 7.062988 7.998266 7.748274 3.910203 2.079415 3.080961 3.684868 4.589104 4.815313 4.920973 3.803262 3.716788 4.353637 0.000000 4.581634 3.281516 8.224393 7.489888 3.492544 2.156179 3.086359 4.053430 4.772713 2.746543 1.094657 3.396442 5.485819 6.317876 6.545555 6.562461 7.192157 7.626666 8.176260 8.378071 8.079196 7.854122 8.565343 8.132569 8.808163 8.603627 3.818109 3.674966 4.415547 5.032050 5.133668 4.932623 5.605181 3.171232 2.472853 3.725078 1.760151 0.000000 5.496629 4.066394 8.162101 8.685584 3.115442 2.144743 3.537017 3.409293 4.219520 2.729183 1.095324 4.182311 6.498740 7.034230 7.681224 6.964629 7.946675 7.831770 8.715985 8.671243 7.912167 7.392115 8.557237 7.564299 8.692147 8.222192 4.355752 3.253632 3.331042 4.500284 4.211522 4.593028 5.128285 2.576812 2.985198 3.766504 1.768417 1.767340 0.000000 2.081450 2.445321 5.729932 3.130699 5.187372 5.135703 3.979990 5.318832 6.299506 6.226999 5.259022 2.583886 1.094033 2.155316 2.083248 3.344880 2.679978 4.501071 4.039633 4.787322 6.123954 6.824202 6.302388 7.613308 7.142477 7.757257 4.294524 4.760894 6.364047 5.355466 7.241806 6.520510 6.284035 7.180618 6.202590 6.431352 4.806997 5.158722 6.335029 0.000000 2.461381 3.446060 2.711022 4.394638 3.829012 4.815415 3.456706 3.755261 4.238651 5.939327 5.625244 2.907077 2.733116 2.153603 3.520667 1.081027 3.404654 2.155478 3.873287 3.406267 2.579076 3.334007 2.775771 4.076635 3.627841 4.200529 3.593597 3.878677 4.759822 3.099824 5.154544 4.683572 3.639278 6.711073 6.510643 5.787910 5.251538 6.159134 6.475807 3.655668 0.000000 4.080682 4.201496 5.246391 3.925885 6.918571 7.208830 6.031044 6.601670 7.947457 8.466015 7.242800 4.610290 2.710284 2.154500 3.206201 3.406818 1.084188 3.870274 2.157180 3.402624 6.125407 7.081180 6.416554 8.164121 7.591011 8.390876 6.404268 5.971369 7.595075 6.328362 8.834960 8.354690 7.668525 9.346932 8.572116 8.658656 6.540105 7.301202 8.241705 2.502829 4.298482 0.000000 5.827048 5.728923 4.493354 5.847851 7.972965 8.615873 7.491158 7.267747 8.848068 10.003290 8.659627 6.203349 4.666292 3.389507 5.216557 3.876377 2.150767 3.387420 1.084087 2.143727 5.745849 6.737756 6.267680 8.022179 7.629792 8.414049 7.946215 6.702753 8.115935 6.721820 9.604193 9.453052 8.351396 10.761454 10.313411 10.181663 7.812091 8.959826 9.529293 4.746474 4.957355 2.483967 0.000000 6.109403 6.125153 2.542510 6.753155 7.401069 8.422049 7.331725 6.531687 7.950040 9.798037 8.706281 6.378980 5.393390 3.867148 6.065434 3.398600 3.409004 2.143726 2.163144 1.083602 3.916795 4.847946 4.650516 6.177900 6.023606 6.677843 7.754669 6.263195 7.238311 5.701265 8.574505 8.669196 7.238448 10.430168 10.353925 9.859912 7.907115 9.275438 9.443952 5.852391 4.290152 4.308658 2.489955 0.000000 5.889818 5.744958 2.586293 8.169451 4.670342 6.127154 5.535910 3.743595 4.554088 7.246100 6.774831 5.576469 6.311197 5.379914 7.293677 4.093788 6.119691 3.608585 5.795281 4.630734 2.141079 1.083429 3.399908 2.167794 3.875862 3.409726 5.949600 4.256536 3.959562 2.699606 4.737059 5.473463 3.733994 7.508571 8.167976 7.197725 6.309243 7.725599 7.125011 6.986268 3.795592 7.149610 6.654729 4.743541 0.000000 5.011804 6.340706 2.656940 5.475992 6.196690 7.376232 6.042606 6.119989 5.996871 8.270128 8.378643 5.742376 5.030873 4.207052 5.122297 3.110227 4.988324 2.965737 4.884898 3.985266 2.148051 3.402417 1.083663 3.878658 2.164003 3.409883 5.855746 6.478526 6.920310 5.193509 6.786651 6.304360 5.039006 8.978938 8.935269 7.848048 8.067963 8.963270 9.142934 6.065516 2.902018 5.947163 5.794639 4.387194 4.282288 0.000000 6.714586 6.966630 4.526424 9.053812 4.768579 6.238732 5.840859 4.448111 3.868530 6.897403 7.242203 6.439915 7.525761 6.957366 8.308639 5.645262 7.981153 5.537851 7.891291 6.772415 3.383444 2.147683 3.879333 1.084213 3.399610 2.154358 5.943165 5.376479 4.424941 3.662999 3.782112 4.552045 2.980717 6.998032 7.941243 6.579472 7.138927 8.216855 7.428999 8.319800 4.926512 8.983738 8.845594 6.982412 2.495510 4.962840 0.000000 5.941700 7.453824 4.562217 6.700733 6.264524 7.460854 6.311358 6.571133 5.489811 7.957902 8.753460 6.570603 6.471399 6.080124 6.464628 4.964297 7.136094 5.132385 7.237484 6.339540 3.383339 3.877026 2.145756 3.399135 1.084378 2.155726 5.834949 7.258864 7.196316 5.750646 6.157402 5.516407 4.505044 8.550725 8.718355 7.275796 8.725101 9.380742 9.376538 7.546087 4.261215 8.044245 8.207167 6.739223 4.960199 2.489120 4.297971 0.000000 6.731317 7.729082 5.249589 8.422196 5.605283 6.922587 6.216491 5.860903 4.432143 7.274286 8.230714 6.887478 7.587617 7.235486 7.951414 5.980928 8.388517 6.108126 8.463107 7.430836 3.858848 3.401312 3.401954 2.153276 2.154473 1.084149 5.880059 6.794432 6.134393 5.128518 4.694175 4.574236 3.471455 7.568482 8.223088 6.617132 8.310462 9.032424 8.585414 8.554839 5.109657 9.349676 9.472700 7.759381 4.308652 4.306730 2.483670 2.484077 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6197,-1.7551,1.0582;-1.4065,-2.0633,-1.0361;2.8445,1.2983,-1.0822;1.414,-3.4442,3.0632;-2.7039,.7983,-.3963;-3.8118,-.2086,-.2242;-2.461,-.4757,.4587;-1.9987,.9475,-1.7331;-2.7183,2.1081,.375;-4.9675,.0888,.7209;-4.2698,-1.0597,-1.3977;-1.5029,-1.4995,.0321;.4572,-2.6556,.7541;1.5585,-2.0131,-.085;.9784,-3.0895,2.0574;1.6667,-.6247,-.1486;2.4517,-2.834,-.7708;2.6865,-.0615,-.914;3.4703,-2.2523,-1.5253;3.594,-.8692,-1.6006;2.1717,2.1925,-.2535;1.2898,3.0873,-.8486;2.4376,2.2361,1.1133;.6578,4.0461,-.0565;1.7927,3.1914,1.8964;.9037,4.0979,1.3151;-2.4305,-.2944,1.5259;-1.8735,.0105,-2.2708;-2.5684,1.632,-2.3706;-1.0054,1.3812,-1.5842;-3.2934,2.861,-.1754;-3.1489,2.0167,1.372;-1.6979,2.4861,.4868;-5.7095,.7217,.2222;-5.4631,-.8445,1.0064;-4.6571,.5904,1.6374;-3.4803,-1.2988,-2.1043;-4.6875,-2.0043,-1.0352;-5.0642,-.5307,-1.9353;.0706,-3.5388,.237;.9613,.0039,.3765;2.3529,-3.9125,-.7199;4.1697,-2.8815,-2.0639;4.3755,-.4032,-2.1892;1.1096,3.026,-1.9152;3.1341,1.5292,1.5488;-.0322,4.7464,-.5137;1.9921,3.2308,2.9616;.4065,4.8403,1.9291; 0.2225260 0.1853274 0.1289132 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= 710 RedAO= T EigKep= 1.08D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.49D-07 NBFU= 709 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.95528219214 -1132.95528219 1 1.128027400276e+03 -7.279230064688e+03 2.696889094849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414480134 LenY= 1413937702 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 4.6550 266.34 0.0529 0.000 91 95 -0.11577 93 94 0.67115 -1132.78421302 2 Singlet-A 5.0296 246.51 0.1287 0.000 92 94 0.12723 93 95 0.55511 93 96 -0.33682 3 Singlet-A 5.1025 242.99 0.0783 0.000 90 95 0.12563 91 98 -0.12376 92 94 -0.12974 93 95 0.38130 93 96 0.49204 93 97 -0.16396 4 Singlet-A 5.2793 234.85 0.0049 0.000 93 95 0.11439 93 96 0.14023 93 97 0.66988 5 Singlet-A 5.3676 230.99 0.0289 0.000 90 95 -0.11181 92 94 0.58319 92 96 -0.12067 93 96 0.28257 93 98 -0.10208 6 Singlet-A 5.4687 226.71 0.0101 0.000 90 94 -0.23249 92 95 0.12311 93 98 0.59572 7 Singlet-A 5.5734 222.46 0.0458 0.000 90 96 0.10603 91 94 0.38688 91 95 -0.30075 92 94 -0.12962 92 95 0.10579 92 96 -0.35375 92 97 0.12104 93 96 0.11771 8 Singlet-A 5.6314 220.16 0.0533 0.000 90 94 0.20102 91 94 -0.33787 91 95 -0.15536 92 95 0.10529 92 96 -0.11723 93 98 0.17813 93 99 0.43383 93 100 0.14691 9 Singlet-A 5.6517 219.37 0.0186 0.000 90 94 0.37741 91 94 0.39778 91 95 0.13917 92 94 0.20075 92 95 0.10193 92 96 0.19456 92 97 -0.14207 93 99 0.16227 10 Singlet-A 5.7054 217.31 0.0353 0.000 87 95 -0.10825 87 97 -0.23205 90 94 -0.25870 90 95 0.19703 90 97 0.15090 91 94 0.14746 92 95 -0.19541 92 96 0.10338 93 99 0.40041 PT55005.800S 2024-09-21T12:19:08.000 -19.18581 -19.17210 -19.12582 -14.33373 -10.31722 -10.28853 -10.24958 -10.24157 -10.23325 -10.20593 -10.19811 -10.19562 -10.18658 -10.18497 -10.18417 -10.18219 -10.18166 -10.18116 -10.18029 -10.18010 -10.18003 -10.17735 -10.15693 -10.15629 -10.15445 -10.15360 -1.12510 -1.08931 -1.04007 -0.93395 -0.88616 -0.87865 -0.86302 -0.81376 -0.77140 -0.75866 -0.75540 -0.75375 -0.73633 -0.71559 -0.70003 -0.67253 -0.65679 -0.64227 -0.62496 -0.61691 -0.59474 -0.57241 -0.56058 -0.53729 -0.51907 -0.51625 -0.51168 -0.49605 -0.48843 -0.48467 -0.48017 -0.47372 -0.46919 -0.45406 -0.44921 -0.44514 -0.43706 -0.43163 -0.41809 -0.41719 -0.41054 -0.40782 -0.39765 -0.39361 -0.39199 -0.38960 -0.38290 -0.38052 -0.37799 -0.37494 -0.37251 -0.36914 -0.36776 -0.36641 -0.35974 -0.35786 -0.34995 -0.33826 -0.32867 -0.32549 -0.29622 -0.28045 -0.27655 -0.26769 -0.26394 -0.26082 -0.23582 -0.03828 -0.02576 -0.02088 -0.01877 -0.01174 -0.00335 0.00324 0.01091 0.01436 0.01806 0.02063 0.02719 0.03000 0.03449 0.03619 0.03890 0.04376 0.04647 0.04836 0.05137 0.05385 0.06112 0.06169 0.06428 0.07026 0.07340 0.07575 0.07844 0.08336 0.08825 0.09054 0.09273 0.09382 0.09570 0.10190 0.10635 0.10641 0.10896 0.11078 0.11459 0.12146 0.12313 0.12596 0.12865 0.12911 0.13143 0.13365 0.13766 0.14160 0.14226 0.14583 0.14746 0.15028 0.15435 0.15573 0.15673 0.15992 0.16084 0.16349 0.16649 0.16822 0.17024 0.17309 0.17656 0.18008 0.18189 0.18682 0.19011 0.19303 0.19575 0.19849 0.19912 0.20064 0.20135 0.20445 0.20663 0.20848 0.20998 0.21079 0.21505 0.21742 0.21799 0.22111 0.22164 0.22435 0.22599 0.23101 0.23253 0.23409 0.23585 0.23856 0.24085 0.24213 0.24333 0.24419 0.24729 0.25234 0.25404 0.25514 0.25545 0.25893 0.26249 0.26323 0.26421 0.26858 0.27072 0.27257 0.27361 0.27596 0.27871 0.28522 0.28748 0.29085 0.29343 0.29495 0.29558 0.29928 0.30211 0.30833 0.31000 0.31292 0.31675 0.31836 0.32026 0.32291 0.32852 0.33190 0.33743 0.34086 0.34452 0.34800 0.35049 0.35437 0.35714 0.36047 0.36435 0.36807 0.37351 0.37673 0.37843 0.38440 0.38709 0.39359 0.39656 0.40124 0.40450 0.40856 0.41099 0.41899 0.42007 0.42623 0.44317 0.44689 0.45183 0.45723 0.46560 0.47902 0.48345 0.49111 0.49904 0.50605 0.51446 0.52318 0.52574 0.53339 0.53510 0.54081 0.54824 0.55256 0.55495 0.56269 0.56617 0.57177 0.57317 0.57732 0.58433 0.58621 0.58993 0.59496 0.59614 0.60022 0.60430 0.61093 0.61872 0.62043 0.62834 0.63535 0.63755 0.63933 0.64864 0.65126 0.65309 0.65544 0.66192 0.66471 0.67036 0.67462 0.67920 0.68269 0.68439 0.68816 0.69226 0.69449 0.69876 0.70018 0.70300 0.70680 0.70986 0.71308 0.71885 0.72293 0.72852 0.73195 0.73599 0.74044 0.74376 0.74776 0.75083 0.75369 0.75773 0.76270 0.76982 0.77237 0.77967 0.78185 0.78503 0.79146 0.79403 0.79648 0.79977 0.80879 0.81143 0.81580 0.82111 0.82994 0.83172 0.83711 0.84493 0.84882 0.85643 0.86076 0.86489 0.86867 0.87656 0.88371 0.89046 0.89689 0.90879 0.91150 0.91367 0.93002 0.93971 0.94486 0.94905 0.95559 0.96719 0.96800 0.97809 0.98259 0.99276 0.99579 1.00817 1.01403 1.01836 1.02707 1.03635 1.03850 1.04371 1.05408 1.06080 1.06361 1.07349 1.07595 1.08543 1.08960 1.09930 1.10829 1.11667 1.12604 1.12948 1.13765 1.14400 1.15096 1.16499 1.16830 1.17933 1.18425 1.19179 1.19814 1.21870 1.24852 1.27130 1.29076 1.29968 1.30385 1.30922 1.31774 1.32853 1.33439 1.33998 1.35374 1.35957 1.37396 1.38986 1.39659 1.41039 1.41342 1.42872 1.44823 1.45201 1.46054 1.46996 1.48169 1.48336 1.48756 1.49349 1.49965 1.50295 1.50786 1.51433 1.52020 1.52780 1.53256 1.53937 1.54514 1.55004 1.55221 1.56051 1.56826 1.57386 1.57710 1.57955 1.58484 1.58635 1.60057 1.60911 1.60999 1.62141 1.62638 1.62972 1.63678 1.64949 1.65288 1.65809 1.66465 1.67267 1.67435 1.67732 1.68366 1.68813 1.69328 1.70159 1.70622 1.71230 1.72303 1.73149 1.73529 1.74112 1.74395 1.74679 1.75766 1.76571 1.76766 1.76957 1.78216 1.78871 1.79192 1.79894 1.80719 1.81151 1.82263 1.83683 1.84169 1.85080 1.85804 1.87044 1.88193 1.89743 1.90772 1.91644 1.92294 1.92654 1.93150 1.93444 1.93672 1.93745 1.95206 1.95787 1.95946 1.96805 1.97165 1.97865 1.98320 1.98714 2.00210 2.00841 2.01251 2.02152 2.02453 2.03319 2.03715 2.04469 2.05841 2.07461 2.07770 2.08173 2.09017 2.09195 2.10184 2.11597 2.11886 2.12208 2.13463 2.15241 2.16954 2.17540 2.18600 2.20295 2.20981 2.21442 2.22849 2.23502 2.24405 2.27545 2.28062 2.29194 2.32691 2.33771 2.35123 2.36219 2.40115 2.41110 2.41860 2.42116 2.42606 2.43389 2.44207 2.45749 2.46523 2.48295 2.49041 2.49432 2.50350 2.51079 2.51553 2.53136 2.53493 2.55247 2.56277 2.56813 2.59443 2.59943 2.61063 2.62410 2.62504 2.63281 2.63758 2.64304 2.64571 2.65763 2.66830 2.67466 2.68642 2.69159 2.70137 2.71229 2.71556 2.72283 2.73235 2.73631 2.73958 2.74881 2.75342 2.75932 2.76226 2.76586 2.77465 2.77917 2.78191 2.79395 2.79655 2.80921 2.81331 2.81719 2.82496 2.82946 2.84303 2.84411 2.85103 2.86522 2.87308 2.87903 2.88311 2.89100 2.89877 2.90695 2.91886 2.92217 2.93447 2.93790 2.95068 2.95859 2.96731 2.96925 2.99203 3.00441 3.00730 3.04999 3.06244 3.06663 3.08830 3.09159 3.10415 3.10903 3.11416 3.13130 3.13227 3.14269 3.15499 3.16474 3.17238 3.18373 3.19434 3.20992 3.22601 3.23194 3.25051 3.31257 3.32064 3.33988 3.35830 3.37057 3.37665 3.38574 3.40891 3.42864 3.45934 3.51642 3.52231 3.54505 3.55607 3.60318 3.62291 3.62422 3.65944 3.67250 3.68474 3.71125 3.72266 3.73171 3.79177 3.80398 3.81819 3.83538 3.85615 3.85960 3.87532 3.89471 3.90429 3.97735 3.99042 4.01357 4.02747 4.03325 4.03728 4.08120 4.10253 4.14909 4.15297 4.17735 4.18424 4.19213 4.26411 4.27473 4.32852 4.34587 4.58446 4.59563 4.62608 4.83820 4.85712 5.12886 5.14481 5.16164 5.31012 5.42535 5.44315 5.66623 5.89071 5.90546 23.61720 23.63322 23.76181 23.79444 23.82110 23.86833 23.94137 23.95067 23.95647 23.96661 23.98118 23.98853 24.00388 24.00728 24.02332 24.07404 24.07533 24.09070 24.09902 24.18414 24.19387 24.35533 35.88082 49.93450 49.98403 50.03669 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 49 O O O N C C C 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 0.129696 -0.226712 0.002941 -0.339535 0.297954 0.611038 0.018562 -0.785830 -0.472409 -0.529470 -0.661248 -0.822683 0.973218 0.775082 -0.537780 1.001768 -0.144484 -1.564034 -0.303345 -0.563076 -0.302454 -0.009333 -0.043501 -0.075739 -0.121382 -0.198423 0.192450 0.157779 0.164580 0.170489 0.160854 0.149202 0.187889 0.160975 0.158245 0.146943 0.152594 0.158781 0.157306 0.251321 0.203494 0.156228 0.167969 0.163803 0.169893 0.170704 0.166482 0.163764 0.159436 -0.00000 -3.1393 3.9456 -1.8651 5.3760 -146.3920 -153.1550 -167.9785 -6.8580 -9.4612 15.5752 9.4499 2.6868 -12.1367 -6.8580 -9.4612 15.5752 -45.1530 22.1526 -51.1434 -29.2242 -16.1561 -21.2759 -16.1722 79.6370 -46.1030 51.6415 -5997.6024 -4719.2386 -1828.3704 -80.7602 -112.7352 -89.2293 240.5093 -98.7239 245.1398 -1899.9993 -1284.4345 -1246.2639 100.9476 -129.7440 86.2882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Fenpropathrin CONF108 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9552822 RMSD=4.179e-09 PG=C01 [X(C22H23N1O3)] 0 0.0132547497 2.1216755124 0.8772297281 0 0.6417215788 2.625795 -1.2324533183 0 -2.1167922014 -2.0384426943 -1.1380208969 0 -2.4964414824 3.0295030068 2.8486145035 0 2.8793924943 0.4432284313 -0.5180669496 0 3.5509278623 1.7859115326 -0.3867264583 0 2.1927729977 1.5711893946 0.300030461 0 2.2781770904 0.0084832648 -1.8432965837 0 3.3617550689 -0.7488820605 0.2923844077 0 4.7340077265 1.9535604907 0.5563867655 0 3.6752621473 2.7072059347 -1.5895549386 0 0.9317325524 2.1682874043 -0.1486281443 0 -1.3146759967 2.5649947949 0.5558148068 0 -2.1093486294 1.5435246974 -0.253307182 0 -1.9600729579 2.8235038324 1.8500826065 0 -1.7111776678 0.2077441422 -0.2738385132 0 -3.2363274875 1.9665663077 -0.9555202917 0 -2.4585394693 -0.7081714506 -1.0124736929 0 -3.9758977812 1.034214374 -1.6827113658 0 -3.5940294464 -0.3026295803 -1.7150096537 0 -1.1695404721 -2.6045524402 -0.2887056145 0 -0.0234805365 -3.1409706725 -0.8644555742 0 -1.4053037122 -2.6976571625 1.0811029552 0 0.9090076407 -3.7832183973 -0.0494924167 0 -0.4619928303 -3.3322110193 1.8869162643 0 0.6948707592 -3.8765213881 1.325306636 0 2.2268975913 1.4246987682 1.3725569593 0 1.8258177287 0.8204286378 -2.4080255462 0 3.0573807358 -0.4453214432 -2.4649763209 0 1.5068096515 -0.7482625236 -1.6722789272 0 4.1703926184 -1.2618298774 -0.2402186712 0 3.7284145362 -0.4774582157 1.2821625968 0 2.545216524 -1.4645531167 0.4248095038 0 5.6551460514 1.614257533 0.0704173695 0 4.8603047753 3.011141397 0.8090301889 0 4.6224948014 1.4031503922 1.4904456547 0 2.8541758847 2.6242757822 -2.295852423 0 3.7246100572 3.7498090908 -1.2596813773 0 4.6079051149 2.4823729045 -2.1181026596 0 -1.2700619601 3.5113495684 0.008703832 0 -0.8281501993 -0.1085468938 0.2636014005 0 -3.5318521589 3.0095572302 -0.9382176495 0 -4.8534901916 1.3527439883 -2.2337236474 0 -4.1544214002 -1.0365760853 -2.28199946 0 0.125206854 -3.0527250214 -1.93399895 0 -2.3103084641 -2.2748886717 1.5012923283 0 1.8057039267 -4.2028273745 -0.4915126756 0 -0.6363883757 -3.4070181722 2.9545615425 0 1.424248935 -4.3709340591 1.956925754 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0133,2.1217,.8772;.6417,2.6258,-1.2325;-2.1168,-2.0384,-1.138;-2.4964,3.0295,2.8486;2.8794,.4432,-.5181;3.5509,1.7859,-.3867;2.1928,1.5712,.3;2.2782,.0085,-1.8433;3.3618,-.7489,.2924;4.734,1.9536,.5564;3.6753,2.7072,-1.5896;.9317,2.1683,-.1486;-1.3147,2.565,.5558;-2.1093,1.5435,-.2533;-1.9601,2.8235,1.8501;-1.7112,.2077,-.2738;-3.2363,1.9666,-.9555;-2.4585,-.7082,-1.0125;-3.9759,1.0342,-1.6827;-3.594,-.3026,-1.715;-1.1695,-2.6046,-.2887;-.0235,-3.141,-.8645;-1.4053,-2.6977,1.0811;.909,-3.7832,-.0495;-.462,-3.3322,1.8869;.6949,-3.8765,1.3253;2.2269,1.4247,1.3726;1.8258,.8204,-2.408;3.0574,-.4453,-2.465;1.5068,-.7483,-1.6723;4.1704,-1.2618,-.2402;3.7284,-.4775,1.2822;2.5452,-1.4646,.4248;5.6551,1.6143,.0704;4.8603,3.0111,.809;4.6225,1.4031,1.4904;2.8542,2.6243,-2.2959;3.7246,3.7498,-1.2597;4.6079,2.4824,-2.1181;-1.2701,3.5114,.0087;-.8282,-.1085,.2636;-3.5319,3.0096,-.9382;-4.8535,1.3527,-2.2337;-4.1544,-1.0366,-2.282;.1252,-3.0527,-1.934;-2.3103,-2.2749,1.5013;1.8057,-4.2028,-.4915;-.6364,-3.407,2.9546;1.4242,-4.3709,1.9569; 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 Fenpropathrin CONF108 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 49 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1377 A 1221 A 1221 1761 1377 93 93 2321.4117363298 49 49 49 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 -0.0561020870 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.258289 0.000000 5.089687 5.419726 0.000000 3.317994 5.163929 6.459216 0.000000 3.602608 3.206418 5.612922 6.850033 0.000000 3.771665 3.143905 6.878458 6.970267 1.506986 0.000000 2.320882 2.422078 5.802567 5.532693 1.553392 1.536986 0.000000 4.122708 3.146655 4.899293 7.344220 1.518781 2.626926 2.653902 0.000000 4.449112 4.594797 5.807194 7.424889 1.520076 2.630999 2.597943 2.511748 0.000000 4.734629 4.516487 8.108056 7.661028 2.622051 1.522251 2.582596 3.946253 3.042363 0.000000 4.454006 3.055572 7.501530 7.608623 2.628134 1.520210 2.656848 3.049481 3.947724 2.508782 0.000000 1.377737 1.211650 5.288571 4.634386 2.627868 2.657647 1.465621 3.057706 3.822222 3.873041 3.145419 0.000000 1.436398 2.651243 4.970323 2.620929 4.821341 5.016917 3.654487 5.019968 5.737611 6.079509 5.433444 2.387461 0.000000 2.473422 3.114229 3.689616 3.461198 5.115495 5.667035 4.337649 4.912718 5.957003 6.903279 6.049912 3.106358 1.526298 0.000000 2.309335 4.038620 5.708927 1.152039 5.890184 6.037470 4.606200 6.287142 6.596228 6.873221 6.603153 3.575848 1.469181 2.466755 0.000000 2.821659 3.507427 2.440633 4.281200 4.603090 5.494826 4.174822 4.291603 5.193302 6.728860 6.082117 3.293081 2.530251 1.394013 3.378637 0.000000 3.734008 3.943417 4.162543 4.018545 6.317749 6.813442 5.586400 5.918783 7.243315 8.112477 6.980016 4.250234 2.516942 1.393610 3.199152 2.425743 0.000000 4.205803 4.557998 1.379194 5.373979 5.483035 6.536490 5.343488 4.862134 5.964909 7.828082 7.044242 4.529259 3.805466 2.401750 4.573339 1.393927 2.786112 0.000000 4.863045 4.904923 3.632380 5.167483 6.978586 7.674486 6.501700 6.339666 7.805228 9.039979 7.832485 5.265393 3.799525 2.405535 4.443618 2.792299 1.394651 2.405723 0.000000 5.060579 5.172052 2.351211 5.756255 6.625267 7.561531 6.407704 5.881841 7.253393 8.922210 7.868764 5.389017 4.309915 2.783727 5.015218 2.425404 2.419509 1.395478 1.390690 0.000000 5.009555 5.614968 1.392517 6.583770 5.073010 6.447372 5.393383 4.596897 4.930904 7.506161 7.306100 5.216797 5.240086 4.253356 5.887542 2.864019 5.060768 2.404500 4.802033 3.634741 0.000000 5.543488 5.816657 2.381672 7.614274 4.625272 6.105636 5.335940 4.021793 4.303509 7.113841 6.957560 5.441789 6.020166 5.164189 6.833305 3.796188 6.034701 3.445277 5.807178 4.639875 1.390211 0.000000 5.027906 6.154835 2.421836 6.092212 5.548074 6.842598 5.637312 5.426172 5.210053 7.720123 7.883978 5.536370 5.289579 4.501550 5.601992 3.220370 5.408832 3.074154 5.307870 4.283097 1.393064 2.427171 0.000000 6.043919 6.522752 3.658497 8.149189 4.686665 6.173223 5.517237 4.412410 3.916637 6.921586 7.221466 5.952375 6.753590 6.125864 7.449080 4.779486 7.145958 4.660860 7.052472 5.930075 2.401424 1.395056 2.795125 0.000000 5.566885 6.815166 3.682722 6.747981 5.585942 6.889714 5.797355 5.708175 4.882332 7.530479 8.104153 6.028382 6.105402 5.573790 6.335489 4.331352 6.622191 4.390700 6.644956 5.653485 2.400717 2.792653 1.393495 2.415104 0.000000 6.053407 6.987494 4.165569 7.758744 5.179807 6.568962 5.742165 5.257392 4.238081 7.134124 7.792600 6.226420 6.791430 6.303377 7.225957 5.002755 7.402578 5.044567 7.414821 6.356956 2.774702 2.419116 2.420762 1.394501 1.396428 0.000000 2.373045 3.277422 6.096228 5.202314 2.227890 2.231280 1.083022 3.514258 2.679389 2.689132 3.537894 2.131755 3.809211 4.632557 4.440204 4.438472 5.963254 5.673696 6.925447 6.811749 5.525437 5.560015 5.501968 5.557109 5.488432 5.518358 0.000000 3.971339 2.458333 5.032915 7.155012 2.196416 2.827333 2.834055 1.087568 3.480525 4.304567 2.765912 2.778667 4.657313 4.544361 6.039600 4.176179 5.389686 4.758140 5.850785 5.578196 5.019381 4.636291 5.915327 5.253264 6.397266 6.105583 3.849521 0.000000 5.198703 4.097106 5.574129 8.435259 2.147477 3.088869 3.529749 1.095255 2.790669 4.206465 3.329650 4.088374 6.107541 5.961718 7.381043 5.288358 6.906984 5.710011 7.229659 6.695078 5.221618 4.395441 6.128886 4.646679 6.297546 5.632125 4.348947 1.766951 0.000000 4.119132 3.510853 3.883360 7.122921 2.153100 3.500443 3.120963 1.094038 2.701985 4.762521 4.080354 3.340432 4.889055 4.510252 6.097854 3.636623 5.511931 4.020068 5.765190 5.120447 3.538776 2.952866 4.456642 3.493102 4.818801 4.408034 3.809372 1.761784 1.767601 0.000000 5.475271 5.343190 6.398271 8.509001 2.156642 3.113507 3.496977 2.786402 1.095754 3.360205 4.221269 4.718370 6.735298 6.877887 7.657801 6.062479 8.111332 6.696690 8.585724 7.961239 5.506373 4.637824 5.907274 4.126792 5.501834 4.622416 3.687229 3.812115 2.618211 3.067446 0.000000 4.552129 5.047885 6.516165 7.314464 2.193018 2.817718 2.742214 3.479630 1.089849 2.729069 4.288551 4.107136 5.934380 6.365651 6.601346 5.699106 7.712854 6.602801 8.392381 7.914025 5.566158 5.077301 5.596854 4.544272 5.106354 4.556082 2.425062 4.349928 3.806884 3.706425 1.768680 0.000000 4.413224 4.806325 4.950365 7.175631 2.154140 3.497937 3.058679 2.717619 1.093827 4.060988 4.768463 4.016179 5.581504 5.583310 6.380946 4.626184 6.863246 5.260748 7.294547 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8.310462 9.032424 8.585414 8.554839 5.109657 9.349676 9.472700 7.759381 4.308652 4.306730 2.483670 2.484077 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6197,-1.7551,1.0582;-1.4065,-2.0633,-1.0361;2.8445,1.2983,-1.0822;1.414,-3.4442,3.0632;-2.7039,.7983,-.3963;-3.8118,-.2086,-.2242;-2.461,-.4757,.4587;-1.9987,.9475,-1.7331;-2.7183,2.1081,.375;-4.9675,.0888,.7209;-4.2698,-1.0597,-1.3977;-1.5029,-1.4995,.0321;.4572,-2.6556,.7541;1.5585,-2.0131,-.085;.9784,-3.0895,2.0574;1.6667,-.6247,-.1486;2.4517,-2.834,-.7708;2.6865,-.0615,-.914;3.4703,-2.2523,-1.5253;3.594,-.8692,-1.6006;2.1717,2.1925,-.2535;1.2898,3.0873,-.8486;2.4376,2.2361,1.1133;.6578,4.0461,-.0565;1.7927,3.1914,1.8964;.9037,4.0979,1.3151;-2.4305,-.2944,1.5259;-1.8735,.0105,-2.2708;-2.5684,1.632,-2.3706;-1.0054,1.3812,-1.5842;-3.2934,2.861,-.1754;-3.1489,2.0167,1.372;-1.6979,2.4861,.4868;-5.7095,.7217,.2222;-5.4631,-.8445,1.0064;-4.6571,.5904,1.6374;-3.4803,-1.2988,-2.1043;-4.6875,-2.0043,-1.0352;-5.0642,-.5307,-1.9353;.0706,-3.5388,.237;.9613,.0039,.3765;2.3529,-3.9125,-.7199;4.1697,-2.8815,-2.0639;4.3755,-.4032,-2.1892;1.1096,3.026,-1.9152;3.1341,1.5292,1.5488;-.0322,4.7464,-.5137;1.9921,3.2308,2.9616;.4065,4.8403,1.9291; 0.2225260 0.1853274 0.1289132 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= 1221 RedAO= T EigKep= 1.13D-06 NBF= 1221 NBsUse= 1216 1.00D-06 EigRej= 9.68D-07 NBFU= 1216 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= 1366 1366 1366 1366 1366 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.96152602055 -1133.03258057212 -0.071054551574 -1133.03264186059 -0.000061288466 -1133.03286741745 -0.000225556857 -1133.03289834068 -0.000030923229 -1133.03290417513 -0.000005834457 -1133.03290478980 -0.000000614665 -1133.03290484345 -0.000000053657 -1133.03290484865 -0.000000005200 -1133.03290484945 -0.000000000795 -1133.03290484923 0.000000000215 -1133.03290484921 0.000000000021 -1133.03290485 12 1.127697071725e+03 -7.279286378653e+03 2.697198114708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411761682 LenY= 1409864176 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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0.35524 0.35664 0.36034 0.36229 0.36424 0.36748 0.37299 0.37455 0.37679 0.38580 0.38644 0.38949 0.39360 0.39504 0.39781 0.40548 0.40853 0.40919 0.41502 0.41857 0.42016 0.42184 0.42687 0.42866 0.43135 0.43765 0.43779 0.44099 0.44553 0.44707 0.44883 0.45383 0.45579 0.45819 0.46465 0.46679 0.47003 0.47433 0.48169 0.48467 0.48734 0.48905 0.49361 0.49698 0.50264 0.50631 0.50886 0.51248 0.51511 0.51681 0.52370 0.52621 0.52931 0.53649 0.53834 0.54337 0.54573 0.55067 0.55108 0.55408 0.55721 0.55953 0.56122 0.56436 0.56597 0.56874 0.57337 0.57404 0.57825 0.57933 0.58155 0.58275 0.58614 0.59181 0.59380 0.59606 0.59697 0.59966 0.60255 0.60536 0.60704 0.61093 0.61280 0.61684 0.62257 0.62448 0.62517 0.62908 0.63199 0.63615 0.63834 0.63992 0.64401 0.64607 0.65121 0.65500 0.65813 0.66046 0.66190 0.66919 0.67128 0.67445 0.67663 0.67989 0.68236 0.68570 0.68843 0.69298 0.69438 0.70214 0.70421 0.70912 0.71112 0.71799 0.72045 0.72256 0.72809 0.73250 0.73626 0.73855 0.74221 0.74845 0.75041 0.75572 0.76063 0.76128 0.76484 0.76877 0.77782 0.77835 0.78134 0.79261 0.79527 0.79792 0.79913 0.80281 0.80757 0.81018 0.81288 0.81531 0.82222 0.82614 0.83074 0.83271 0.83611 0.83666 0.84679 0.84721 0.85062 0.85453 0.85803 0.86588 0.86933 0.87480 0.87891 0.88743 0.89407 0.89720 0.89769 0.90545 0.90913 0.91069 0.91417 0.91871 0.92392 0.92680 0.92997 0.93768 0.94143 0.94959 0.95534 0.96116 0.96270 0.97138 0.97378 0.98091 0.98798 0.99200 0.99378 0.99819 1.00522 1.00839 1.01400 1.01822 1.02249 1.03213 1.03298 1.03616 1.04440 1.04973 1.05375 1.05895 1.06461 1.06842 1.07720 1.07782 1.08600 1.09184 1.09750 1.09884 1.10266 1.10707 1.11678 1.12399 1.12526 1.13151 1.13654 1.14055 1.14357 1.14752 1.14974 1.15603 1.16083 1.16819 1.16912 1.17016 1.17501 1.18131 1.18384 1.18748 1.19080 1.19369 1.19837 1.20068 1.20260 1.20912 1.21139 1.21960 1.22459 1.23008 1.23206 1.23581 1.23980 1.24458 1.24677 1.25062 1.25108 1.25873 1.26059 1.26415 1.26908 1.27113 1.27969 1.28603 1.28653 1.28875 1.29542 1.30119 1.30468 1.30872 1.31308 1.31459 1.31779 1.32040 1.32442 1.32492 1.32918 1.33323 1.33672 1.34030 1.34550 1.34823 1.35422 1.35593 1.35849 1.36565 1.36814 1.37068 1.37428 1.38016 1.38175 1.38723 1.38772 1.39081 1.39261 1.39564 1.40029 1.40369 1.40692 1.41281 1.41838 1.42090 1.42698 1.42851 1.42990 1.43743 1.44048 1.44475 1.45442 1.45555 1.46201 1.46321 1.46821 1.47148 1.47661 1.47944 1.48171 1.48757 1.49467 1.50019 1.50234 1.51005 1.51173 1.51528 1.51996 1.52376 1.52957 1.53357 1.53605 1.53950 1.54794 1.55107 1.55551 1.56281 1.56505 1.56699 1.57449 1.57826 1.58007 1.58838 1.59509 1.60165 1.60485 1.60763 1.61302 1.61874 1.62469 1.63372 1.63651 1.64601 1.65176 1.66007 1.66245 1.66770 1.67116 1.67747 1.68635 1.69341 1.69760 1.70165 1.70758 1.71718 1.71976 1.72735 1.73911 1.74873 1.75228 1.75873 1.76224 1.77799 1.79228 1.79914 1.80330 1.80335 1.81022 1.81784 1.82908 1.83515 1.84477 1.85343 1.85577 1.86327 1.86439 1.87039 1.88093 1.88728 1.89536 1.91327 1.91399 1.91937 1.92475 1.93544 1.94209 1.94774 1.95656 1.96054 1.96163 1.96746 1.97028 1.98624 1.98978 1.99284 1.99483 2.00470 2.00999 2.02026 2.02941 2.03555 2.04278 2.04561 2.06025 2.06291 2.07040 2.07877 2.08523 2.09867 2.10056 2.10409 2.11113 2.13100 2.13964 2.14160 2.14708 2.15747 2.16360 2.17145 2.17364 2.18036 2.18651 2.19398 2.19794 2.20266 2.22660 2.22908 2.24265 2.25721 2.25824 2.26990 2.28550 2.29166 2.30360 2.32640 2.34648 2.35125 2.35968 2.36730 2.37260 2.38403 2.39581 2.40288 2.41026 2.42191 2.42301 2.42771 2.42811 2.43517 2.45086 2.45403 2.46571 2.47513 2.48433 2.48747 2.49940 2.50711 2.50912 2.53566 2.54594 2.54729 2.56346 2.57319 2.59062 2.60392 2.62025 2.63330 2.65500 2.66711 2.67418 2.67810 2.68665 2.70810 2.71210 2.72658 2.73517 2.75520 2.77125 2.77607 2.78550 2.80210 2.80693 2.80989 2.81822 2.82562 2.82955 2.83602 2.84341 2.84592 2.85172 2.85506 2.85879 2.86481 2.87096 2.87344 2.87575 2.87682 2.89251 2.89908 2.90332 2.90742 2.91232 2.91786 2.92102 2.92944 2.93419 2.93923 2.94229 2.94847 2.95274 2.95973 2.96600 2.97056 2.97968 2.98537 2.99865 3.00585 3.00622 3.01351 3.01678 3.02471 3.02680 3.03324 3.03758 3.04468 3.05019 3.06062 3.06396 3.07054 3.07674 3.07960 3.08853 3.08980 3.10010 3.10522 3.10907 3.11235 3.12616 3.13142 3.13534 3.13885 3.14346 3.15260 3.16675 3.17003 3.17999 3.18311 3.19215 3.19517 3.20201 3.20737 3.21634 3.22106 3.23221 3.23581 3.24023 3.25207 3.25377 3.25833 3.25996 3.26915 3.27207 3.27894 3.28267 3.28666 3.28888 3.29412 3.29645 3.30034 3.30543 3.30825 3.31645 3.32018 3.33168 3.33521 3.34236 3.35268 3.35658 3.35927 3.37233 3.37406 3.38135 3.38762 3.39280 3.39802 3.40144 3.40511 3.41330 3.41852 3.42074 3.43402 3.43772 3.44258 3.45176 3.45583 3.45906 3.46865 3.48282 3.48774 3.49380 3.50560 3.51670 3.52828 3.53571 3.54156 3.55105 3.55483 3.56142 3.56969 3.57777 3.59154 3.59635 3.60018 3.60259 3.61311 3.61588 3.62487 3.62815 3.63590 3.64362 3.65148 3.66276 3.66973 3.67487 3.68388 3.68709 3.69637 3.70146 3.70883 3.71479 3.71755 3.73240 3.73754 3.74973 3.75787 3.76077 3.76736 3.78126 3.78529 3.79127 3.79470 3.80266 3.80559 3.81099 3.81666 3.82273 3.82668 3.83963 3.84376 3.86217 3.87621 3.90292 3.90764 3.91845 3.93034 3.93459 3.94098 3.95499 3.96953 3.97679 3.97886 3.98525 3.99240 3.99963 4.01067 4.01936 4.02289 4.04444 4.06231 4.08208 4.09353 4.11968 4.12769 4.15782 4.17489 4.18302 4.19881 4.19935 4.20169 4.21226 4.21903 4.23020 4.23451 4.24921 4.25429 4.26998 4.28217 4.28868 4.29547 4.30416 4.30742 4.31658 4.32815 4.33159 4.33836 4.34190 4.34304 4.35019 4.35152 4.35587 4.36403 4.36622 4.36690 4.37875 4.38442 4.39376 4.39803 4.39996 4.41009 4.41237 4.41693 4.42661 4.43539 4.43932 4.44679 4.45510 4.45770 4.46509 4.47044 4.47370 4.47663 4.48413 4.49006 4.49510 4.50507 4.51645 4.52965 4.53578 4.54362 4.54406 4.55255 4.55647 4.57083 4.58081 4.58474 4.58942 4.59487 4.60420 4.60726 4.61000 4.61729 4.62416 4.63010 4.63607 4.65566 4.66163 4.66290 4.67693 4.69600 4.70763 4.71931 4.72796 4.75476 4.75875 4.76162 4.77068 4.78091 4.79026 4.79649 4.80433 4.80836 4.82028 4.83774 4.85914 4.85996 4.89683 4.92138 4.93350 4.96336 4.98539 5.00063 5.00721 5.03026 5.07310 5.11003 5.11801 5.13064 5.17881 5.18320 5.22828 5.23821 5.24903 5.25624 5.30925 5.32269 5.33466 5.35561 5.37085 5.38505 5.42826 5.44721 5.50408 5.51316 5.52195 5.54221 5.55813 5.56075 5.58077 5.58616 5.61691 5.63656 5.65495 5.68493 5.71262 5.73853 5.74997 5.78134 5.79120 5.80535 5.81052 5.82277 5.83073 5.85403 5.86260 5.88143 5.88805 5.89401 5.90810 5.93009 5.93445 5.94483 5.94959 5.95605 5.96571 5.97953 5.98660 5.98987 6.00248 6.02426 6.11134 6.15066 6.20985 6.25701 6.29930 6.36824 6.45604 6.50976 6.62614 6.65307 6.68722 6.77089 6.85065 6.91633 7.03463 7.06382 7.08082 7.10116 7.10571 7.12066 7.14625 7.15408 7.16512 7.18974 7.19669 7.21966 7.22366 7.23214 7.24920 7.25632 7.28190 7.29649 7.30179 7.30489 7.30761 7.31460 7.32068 7.32617 7.32783 7.33176 7.33394 7.34726 7.35170 7.36597 7.37543 7.40045 7.42859 7.44581 7.45036 7.45119 7.46345 7.47336 7.47971 7.48327 7.50534 7.51127 7.52080 7.54275 7.54344 7.57155 7.60498 7.61942 7.62946 7.63689 7.64091 7.65265 7.66870 7.67492 7.69199 7.69715 7.70234 7.71407 7.72794 7.75679 7.77531 7.81630 7.86193 7.87481 7.90846 7.91547 7.92347 7.94070 7.94764 7.95605 7.97170 7.97359 7.97727 7.98440 8.00028 8.00700 8.01720 8.02982 8.06522 8.09877 8.11857 8.12444 8.13050 8.16003 8.17271 8.19294 8.21683 8.23490 8.26983 8.27524 8.28262 8.29635 8.31802 8.35095 8.36278 8.41796 8.46339 8.46710 8.47203 8.49625 8.59707 8.61712 8.67091 8.71760 8.72167 8.74101 8.81215 8.88048 9.06024 9.38341 9.39579 10.19991 10.20266 10.89144 10.90063 11.17659 14.44788 14.45874 14.46973 14.47459 14.50395 14.50935 14.57423 14.62868 14.70155 14.82743 14.97826 15.06628 15.10019 15.11734 15.24243 23.97859 24.11104 24.32363 24.38131 24.44370 24.48334 24.56861 24.61236 24.64993 24.73764 24.96654 24.97191 24.97910 24.99553 25.18123 25.24682 25.38444 25.39471 25.40295 25.41456 25.80304 25.81006 37.01599 50.25444 50.30256 50.51965 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 49 O O O N C C C 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 -0.532179 -0.767264 -0.857614 -1.162673 0.579174 0.109689 -0.093730 -0.822830 -0.610950 -0.548266 -0.545793 0.374507 1.143565 0.562842 0.732035 -0.644876 -0.501568 0.191918 -0.116019 -0.255363 0.868927 -0.474919 -0.151285 0.033420 -0.068134 -0.441343 0.141597 0.171105 0.154079 0.279123 0.161719 0.161520 0.308730 0.156970 0.151783 0.156651 0.166580 0.153598 0.150950 0.189558 0.241782 0.161278 0.154170 0.154722 0.172072 0.161198 0.144547 0.153636 0.151360 -0.00000 -3.0788 4.0017 -1.9053 5.3966 -146.0338 -153.4073 -167.6780 -6.2809 -9.6523 15.2888 9.6726 2.2991 -11.9716 -6.2809 -9.6523 15.2888 -43.1102 22.6676 -51.4526 -28.8783 -14.4689 -21.5122 -16.1179 78.9181 -46.6257 50.9671 -5992.9604 -4724.1233 -1827.5130 -73.9860 -111.5873 -81.3548 237.6292 -100.0955 242.7020 -1896.8173 -1284.6422 -1246.3502 96.9158 -129.8877 87.3333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Fenpropathrin CONF108 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1133.0329048 RMSD=2.751e-09 Dipole=1.6980286,-1.0567921,-0.7125519 Quadrupole=9.5639808,-1.2296611,-8.3343197,-1.2627032,10.8718151,-8.2720618 PG=C01 [X(C22H23N1O3)] 0 0.0132547497 2.1216755124 0.8772297281 0 0.6417215788 2.625795 -1.2324533183 0 -2.1167922014 -2.0384426943 -1.1380208969 0 -2.4964414824 3.0295030068 2.8486145035 0 2.8793924943 0.4432284313 -0.5180669496 0 3.5509278623 1.7859115326 -0.3867264583 0 2.1927729977 1.5711893946 0.300030461 0 2.2781770904 0.0084832648 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