Gaussian 16 GINC-HAMILTON03 ALCAMI Optimization Fenpropathrin CONF102 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:.3681,1.7972,.8616;.6601,2.578,-1.2056;-1.9975,-2.4103,-.8586;-1.9616,2.0199,3.1863;3.2059,.6909,-1.0935;3.7144,2.0532,-.7449;2.4794,1.5191,-.0288;2.551,.4234,-2.4287;3.9207,-.5416,-.5846;4.9484,2.1961,.121;3.6204,3.1949,-1.7309;1.1215,2.0306,-.2369;-1.0053,2.1299,.7571;-1.7701,1.1702,-.1277;-1.5211,2.068,2.1269;-1.5081,-.1921,-.044;-2.7269,1.6579,-1.0045;-2.2271,-1.0674,-.846;-3.4343,.7696,-1.8022;-3.1926,-.5916,-1.7258;-1.5944,-3.0606,.2779;-.5847,-4.0026,.1445;-2.2072,-2.8437,1.5063;-.1865,-4.737,1.253;-1.7887,-3.575,2.6084;-.7805,-4.5229,2.4888;2.6536,1.1843,.988;2.0293,1.2714,-2.8615;3.31,.1073,-3.1478;1.8298,-.3918,-2.3402;3.2446,-1.3991,-.5927;4.7677,-.7865,-1.2294;4.2966,-.4391,.4316;5.8539,2.0734,-.4774;4.9826,3.1933,.5643;4.9934,1.4805,.9403;3.5277,4.1462,-1.2034;4.5421,3.2388,-2.3151;2.7959,3.1308,-2.4332;-1.1431,3.157,.4029;-.7495,-.5639,.6344;-2.9161,2.722,-1.0688;-4.181,1.1406,-2.4917;-3.7432,-1.2863,-2.3476;-.1211,-4.1638,-.8209;-3.0037,-2.1169,1.6092;.599,-5.4742,1.1469;-2.2633,-3.4053,3.5664;-.4629,-5.092,3.3526; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491427/Gau-3445284.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491427/" 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 CONF102 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 1.3524 1.417 1.2045 1.3625 1.3701 1.1484 1.4952 1.5321 1.511 1.513 1.5242 1.5143 1.5115 1.4659 1.0845 1.0856 1.0923 1.0921 1.092 1.0923 1.0883 1.0923 1.0919 1.0887 1.0918 1.0921 1.0849 1.5129 1.465 1.0951 1.3898 1.3864 1.388 1.0835 1.3877 1.0827 1.3902 1.3846 1.082 1.0828 1.3873 1.3898 1.388 1.0831 1.3873 1.0831 1.3878 1.0825 1.389 1.0825 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 116.0752 120.6456 120.9772 120.2055 120.2828 115.5136 110.9586 119.7645 120.9918 115.1333 121.3806 110.6372 121.9507 114.1051 124.1694 114.7372 112.9313 114.9785 109.3797 110.2904 107.3065 107.341 107.2299 110.1611 110.5181 113.6077 107.4387 107.142 107.7252 110.5895 110.1091 113.7016 107.4007 107.7131 107.0686 110.381 109.0788 115.1478 107.1611 107.4392 107.3055 121.2186 109.9097 128.8699 112.5882 105.2123 111.467 110.0034 110.0124 107.3217 119.4263 119.7068 120.8658 119.0576 120.4001 120.5415 119.3506 120.2581 120.3907 122.6588 116.6508 120.6396 120.5719 119.9117 119.5164 119.5124 119.8004 120.6862 117.1714 121.9629 120.791 119.4232 119.8915 120.6836 119.1335 120.8624 120.0039 120.4465 119.3549 120.1967 120.6845 119.221 120.0926 119.515 120.269 120.2158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 -1 -2 179.742 estimate D2E/DX2|estimate D2E/DX2 178.006 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 5.1235 -174.4412 72.2472 -167.946 -51.939 32.9867 -149.5924 -137.0287 46.0939 -146.3658 -1.5663 -0.0393 144.7602 2.5086 143.9629 -135.0247 6.4295 -30.0704 90.7104 -151.5908 41.5316 162.3124 -79.9888 -179.198 -58.4172 59.2816 158.3945 -83.0326 38.1877 89.1596 -152.2674 -31.0471 -52.2066 66.3663 -172.4134 138.9209 -7.3066 1.0053 -145.2222 81.3199 -160.1422 -40.0036 150.8849 -90.5773 29.5614 -66.8076 51.7303 171.8689 150.3411 -92.1714 28.498 77.5981 -164.9143 -44.245 -61.9827 55.5049 176.1742 134.0998 -45.422 -154.5143 25.9639 -7.7586 172.7196 41.0984 -139.2785 -75.895 103.728 166.0835 -14.2934 179.1205 -1.1989 -0.4981 179.1825 -179.2979 0.9856 0.3196 -179.3969 177.5801 0.2593 -2.0999 -179.4208 0.1026 -179.8262 179.8188 -0.1101 -177.3233 2.3173 0.1531 179.7937 -0.3364 -179.9738 179.5928 -0.0446 -176.7867 2.7306 0.1295 179.6468 177.3279 -2.5008 0.5619 -179.2669 -0.7293 179.7859 179.7574 0.2726 -0.6656 179.8381 179.1647 -0.3317 0.6275 -179.5587 -179.8921 -0.0782 0.0775 -179.7365 179.5694 -0.2446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2277.7391239252 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= 1.33D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 4.52D-07 NBFU= 709 Berny optimization. local minimum Step number 122 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00075 0.00133 0.00210 0.00256 0.00368 0.00448 0.00792 0.01324 0.01594 0.01817 0.01888 0.01994 0.02078 0.02100 0.02109 0.02173 0.02193 0.02224 0.02245 0.02262 0.02267 0.02307 0.02326 0.02383 0.02399 0.02465 0.02558 0.02652 0.02859 0.03760 0.03842 0.04353 0.04557 0.04715 0.05198 0.05362 0.05471 0.05539 0.05747 0.05755 0.05852 0.05899 0.06125 0.06509 0.07139 0.07359 0.08721 0.09413 0.11262 0.11969 0.12802 0.13345 0.13710 0.14022 0.14793 0.15248 0.15456 0.15573 0.15778 0.15878 0.15912 0.15953 0.15979 0.16005 0.16023 0.16061 0.16074 0.16146 0.16302 0.16331 0.16718 0.17753 0.18139 0.19385 0.20277 0.20790 0.21452 0.21814 0.21964 0.21995 0.22507 0.23347 0.23440 0.23965 0.24316 0.24825 0.25785 0.26665 0.27845 0.29175 0.30149 0.30972 0.31249 0.31688 0.31886 0.32557 0.33959 0.34318 0.34450 0.34515 0.34562 0.34578 0.34691 0.34738 0.34841 0.34944 0.35112 0.35258 0.35490 0.35521 0.35634 0.35665 0.35698 0.35727 0.35744 0.35788 0.35840 0.36139 0.36270 0.36663 0.37832 0.38198 0.39030 0.41527 0.42215 0.42879 0.43219 0.43881 0.46267 0.47574 0.47736 0.48325 0.48669 0.49670 0.50392 0.52141 0.52622 0.92351 0.98550 1.34171 -3.45078101e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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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-2.80476 -1.70952 1.41879 2.49914 -0.65573 3.12903 -0.02755 0.00099 3.12759 -3.12250 0.02234 0.00568 -3.13266 3.10605 -0.00791 -0.02049 -3.13445 -0.00556 -3.13962 3.13278 -0.00128 -3.10795 0.02390 0.00804 3.13989 -0.00121 -3.13282 3.13287 0.00126 -3.07893 0.06038 -0.00101 3.13831 3.08509 -0.06108 0.00872 -3.13745 -0.00646 -3.14084 3.13746 0.00308 -0.00903 3.13980 3.13722 0.00287 0.00611 -3.13596 3.14044 -0.00162 0.00175 -3.13937 3.13605 -0.00507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000757 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.102897e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 1.3775 1.4367 1.2117 1.3788 1.3935 1.1521 1.5065 1.5526 1.5187 1.5202 1.5383 1.5222 1.5201 1.4657 1.083 1.0875 1.0953 1.094 1.0937 1.0957 1.0899 1.0954 1.0946 1.0899 1.0947 1.0953 1.0863 1.5259 1.4693 1.094 1.3944 1.3933 1.3939 1.0811 1.3949 1.0842 1.396 1.3903 1.0841 1.0836 1.39 1.3926 1.3951 1.0834 1.3937 1.0838 1.3946 1.0842 1.3964 1.0844 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 116.0437 120.1251 120.5095 120.6848 119.4739 115.3803 111.4959 119.9404 120.498 115.1722 120.6822 111.092 121.2408 114.2328 124.3414 115.6273 112.6674 113.8278 109.4191 109.8715 108.1095 107.7017 107.718 109.9073 110.0119 113.3106 107.7027 107.6795 108.0444 110.142 109.8264 113.3285 107.7362 108.0406 107.5804 110.0268 109.0802 113.979 107.6107 107.6205 108.3217 121.2539 109.4314 129.3017 113.3035 105.221 109.9081 110.8193 109.5624 107.8255 120.0134 118.9783 121.0039 118.9322 120.3353 120.7268 119.2316 120.2923 120.4758 123.4435 115.7508 120.7884 120.603 119.8649 119.5306 119.4385 119.1452 121.4138 117.9865 120.4495 121.4628 119.0905 119.3862 121.5232 118.9651 119.7136 121.3207 120.2514 119.549 120.1983 120.3402 119.4988 120.1597 119.8871 120.0743 120.0386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 -1 180.0829 -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 2.7373 -176.0692 76.3818 -162.4025 -46.5568 9.2754 -172.2323 -113.4944 70.111 -147.0891 -1.8828 0.5015 145.7078 3.1971 143.3117 -134.0256 6.089 -35.4751 85.5881 -156.3428 35.4793 156.5425 -85.3884 174.2197 -64.7171 53.352 154.9019 -86.6686 34.3884 85.6942 -155.8764 -34.8194 -54.8521 63.5774 -175.3656 139.7384 -7.9768 1.9043 -145.8109 82.3887 -159.1109 -38.7699 152.4163 -89.0833 31.2578 -65.8095 52.6908 173.0319 153.272 -88.9001 32.2912 80.6393 -161.5328 -40.3416 -58.7319 59.096 -179.7128 128.8277 -49.8538 -160.3892 20.9293 -11.8488 169.4697 20.0655 -160.6954 -97.9443 81.2949 143.1948 -37.566 179.2795 -1.5829 0.056 179.1936 -178.9053 1.2809 0.3261 -179.4878 177.9656 -0.4536 -1.1685 -179.5877 -0.3183 -179.8861 179.4952 -0.0727 -178.0733 1.3667 0.4622 179.9022 -0.0705 -179.4973 179.4988 0.072 -176.412 3.4564 -0.0559 179.8125 176.7642 -3.4987 0.4969 -179.766 -0.3699 -179.9569 179.7646 0.1776 -0.5159 179.8991 179.7514 0.1664 0.3484 -179.6791 179.9327 -0.0949 0.1006 -179.8719 179.6828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519707678 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:.3681,1.7972,.8616;.6601,2.578,-1.2056;-1.9975,-2.4103,-.8586;-1.9616,2.0199,3.1863;3.2059,.6909,-1.0934;3.7144,2.0531,-.7449;2.4794,1.5191,-.0288;2.551,.4234,-2.4287;3.9207,-.5416,-.5846;4.9484,2.196,.121;3.6204,3.1949,-1.7309;1.1215,2.0306,-.2369;-1.0053,2.1299,.7571;-1.7701,1.1702,-.1277;-1.5211,2.068,2.1269;-1.5081,-.1921,-.044;-2.7268,1.6579,-1.0045;-2.2271,-1.0674,-.846;-3.4343,.7696,-1.8022;-3.1926,-.5916,-1.7258;-1.5944,-3.0606,.2779;-.5847,-4.0026,.1445;-2.2072,-2.8437,1.5063;-.1865,-4.737,1.253;-1.7887,-3.575,2.6084;-.7805,-4.5229,2.4888;2.6536,1.1843,.988;2.0293,1.2714,-2.8615;3.31,.1073,-3.1478;1.8298,-.3918,-2.3402;3.2446,-1.3991,-.5927;4.7677,-.7865,-1.2294;4.2966,-.4391,.4316;5.8539,2.0734,-.4774;4.9826,3.1933,.5643;4.9934,1.4805,.9402;3.5277,4.1462,-1.2034;4.5421,3.2388,-2.3151;2.7959,3.1308,-2.4332;-1.1431,3.157,.4029;-.7495,-.5639,.6344;-2.9161,2.722,-1.0688;-4.181,1.1406,-2.4917;-3.7432,-1.2863,-2.3476;-.1211,-4.1638,-.8209;-3.0037,-2.1169,1.6092;.599,-5.4742,1.1469;-2.2633,-3.4053,3.5664;-.4629,-5.092,3.3526; 0.000000 2.229007 0.000000 5.124350 5.662747 0.000000 3.298641 5.145296 5.999175 0.000000 3.619310 3.170853 6.062063 6.839980 0.000000 3.720807 3.133111 7.249971 6.904517 1.495241 0.000000 2.308232 2.411609 6.014352 5.505462 1.532051 1.524204 0.000000 4.180756 3.116627 5.584294 7.378379 1.511044 2.616253 2.639166 0.000000 4.492561 4.555082 6.212308 7.441970 1.512962 2.607888 2.575465 2.491543 0.000000 4.656961 4.505037 8.391958 7.561443 2.603219 1.514254 2.564512 3.923110 3.008156 0.000000 4.387742 3.069135 7.983747 7.531138 2.616840 1.511500 2.647100 3.051470 3.919884 2.488165 0.000000 1.352383 1.204534 5.462276 4.606963 2.621621 2.642300 1.465880 3.070866 3.817407 3.847197 3.135609 0.000000 1.416984 2.612841 4.920285 2.612946 4.819716 4.953575 3.624105 5.070416 5.762235 5.988010 5.359259 2.349768 0.000000 2.437970 3.008267 3.661411 3.426611 5.091406 5.589290 4.264934 4.952145 5.960195 6.800926 5.977178 3.018838 1.512932 0.000000 2.289833 4.015425 5.403352 1.148353 5.883178 5.971458 4.577408 6.327746 6.616380 6.774608 6.525919 3.545779 1.464961 2.439554 0.000000 2.880561 3.704604 2.413240 3.941249 4.909478 5.727768 4.339233 4.747859 5.466860 6.886037 6.373300 3.448533 2.507279 1.389762 3.133861 0.000000 3.616706 3.515479 4.135641 4.275520 6.011668 6.458600 5.298720 5.604266 7.014559 7.776012 6.570941 3.941811 2.507980 1.386396 3.380502 2.414643 0.000000 4.225807 4.664169 1.362455 5.085478 5.715836 6.711953 5.432290 5.249570 6.175823 7.941929 7.289971 4.602379 3.779689 2.394091 4.378112 1.387979 2.775266 0.000000 4.754968 4.515530 3.614757 5.349531 6.678316 7.339543 6.219179 6.027904 7.569488 8.717962 7.460218 4.979454 3.781585 2.394542 4.558914 2.779629 1.387703 2.397093 0.000000 5.007982 5.016002 2.342658 5.697781 6.556332 7.460828 6.285453 5.874803 7.204446 8.801040 7.794496 5.263464 4.284393 2.771525 4.971009 2.413671 2.407761 1.390179 1.384586 0.000000 5.271666 6.251175 1.370070 5.865606 6.244790 7.441782 6.137099 6.053782 6.124188 8.394384 8.388103 5.793194 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4.276712 3.479880 2.903870 3.749790 4.517958 6.947462 7.862776 6.528450 8.086154 7.308221 6.985346 8.188753 4.855766 8.876067 8.771114 6.954063 2.496293 4.963064 0.000000 5.973514 7.455175 4.559434 6.795332 6.272797 7.469003 6.316437 6.577163 5.501034 7.967951 8.760410 6.579787 6.528517 6.144006 6.544227 5.002554 7.219227 5.171586 7.320528 6.403979 3.383135 3.877600 2.146314 3.399591 1.084371 2.155720 5.842212 7.267257 7.198515 5.754886 4.516991 6.170909 5.526285 8.565028 8.724926 7.286335 9.389526 9.382239 8.730550 7.599251 4.269230 8.136656 8.299825 6.800174 4.960775 2.491105 4.298127 0.000000 6.666524 7.615436 5.249530 8.433540 5.505526 6.831471 6.120683 5.745501 4.348100 7.203968 8.131696 6.789628 7.546144 7.209329 7.940444 5.955144 8.375001 6.102107 8.463677 7.437153 3.857668 3.401054 3.401685 2.153077 2.154271 1.084175 5.800356 6.678179 6.018101 5.008699 3.376197 4.619319 4.510512 7.505680 8.152606 6.557870 8.938104 8.487170 8.203353 8.500367 5.068194 9.333801 9.479471 7.776826 4.308685 4.307378 2.483250 2.483877 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:-.5932,-1.7405,1.0464;-1.3586,-2.034,-1.0574;2.928,1.3256,-1.0069;1.432,-3.433,3.0565;-2.7474,.7771,-.3963;-3.8207,-.2658,-.2234;-2.4568,-.4905,.4518;-2.054,.9551,-1.7357;-2.8019,2.0826,.3806;-4.9806,-.0117,.7289;-4.2559,-1.127,-1.398;-1.4733,-1.4866,.0175;.4886,-2.6364,.7445;1.5947,-1.9895,-.084;1.0021,-3.0747,2.0495;1.7174,-.6009,-.1207;2.4804,-2.8069,-.783;2.7453,-.0344,-.8727;3.5075,-2.2218,-1.5236;3.6462,-.8394,-1.5722;2.1883,2.2111,-.2255;1.2674,3.0327,-.8652;2.4279,2.3148,1.1423;.5689,3.9801,-.1164;1.7178,3.2585,1.8823;.7893,4.0925,1.2561;-2.4282,-.3137,1.5199;-1.9052,.0257,-2.2804;-2.6458,1.6279,-2.3656;-1.0724,1.4149,-1.588;-1.7945,2.4949,.4871;-3.4069,2.8172,-.1625;-3.2218,1.9723,1.3803;-5.7479,.5947,.2355;-5.4406,-.9626,1.0159;-4.6833,.4997,1.6443;-4.6458,-2.0841,-1.037;-5.066,-.6199,-1.9331;-3.4609,-1.342,-2.1063;.1071,-3.5182,.2214;1.0164,.0235,.4153;2.3692,-3.885,-.7532;4.2013,-2.8481,-2.0729;4.4342,-.3707,-2.1498;1.1097,2.9251,-1.9316;3.1551,1.6623,1.6113;-.1516,4.6244,-.6076;1.8963,3.3456,2.9483;.241,4.8263,1.836; 0.2243158 0.1837718 0.1283313 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= 732 732 732 732 732 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= 1.09D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.55D-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 -8.32167935e-01 1.16598132e+00 -8.83773835e-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 0.005292806 -0.004958769 0.012613947 -0.003840937 0.006660706 -0.013574566 -0.001686175 -0.006682360 -0.010376599 -0.003421207 -0.000408210 0.008238609 0.001457619 -0.005701178 -0.004058743 0.004981974 0.004147821 -0.001563749 -0.005410661 0.000567848 0.007792842 -0.002185444 -0.000274146 -0.004421653 0.001712859 -0.003770046 0.002616296 0.003428351 0.000057898 0.003634005 -0.000845244 0.003385932 -0.003577648 0.012075707 -0.001763483 -0.000233921 -0.011267495 0.004300165 0.001853236 -0.000115161 0.000389630 -0.000816130 0.001634369 0.001255510 -0.003677112 0.003747894 -0.001471344 0.003142535 -0.001765626 0.005137598 -0.000289136 -0.002313013 0.007406181 -0.000296572 -0.003332210 0.001723962 -0.003057533 -0.002749196 -0.002201901 -0.003539286 0.003283614 -0.003511199 0.006102209 0.002301446 -0.001791166 -0.004085985 -0.004350235 0.002659963 0.001641018 0.003896774 -0.003203391 -0.000521219 -0.002281486 0.000672451 0.004283134 0.001492999 -0.002572510 0.004057192 -0.001725885 0.000516954 -0.000576454 -0.001001003 0.001945077 0.001289057 0.001919002 -0.000653973 -0.000995333 -0.001279051 -0.001410448 0.000727932 -0.001512239 -0.001327937 -0.000289024 0.001530659 -0.000042168 -0.001689656 0.000382936 0.000575971 0.000974135 0.001438886 -0.000340176 -0.001660322 -0.000333625 0.002039193 0.000501332 -0.000341508 -0.000968961 0.000582228 -0.000351281 0.001596900 0.001404356 0.002231862 -0.000244821 -0.000908035 -0.002258143 -0.001225497 0.000606421 0.002019935 -0.000913125 -0.000630050 -0.000364745 0.000264733 -0.000339744 0.000098856 0.000904926 -0.000002451 -0.001014616 0.000560275 -0.000982611 0.000378453 -0.001574740 0.000250465 -0.000503397 0.001086552 -0.001072547 0.000203108 0.000723117 -0.001441951 0.001042656 -0.001031739 -0.000108687 -0.000715477 0.000216030 0.001274636 0.000412293 -0.000752106 0.001201131 0.013574566 0.003426494 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1132.95528098005 -1132.95528523033 -0.000004250282 -1132.95528523562 -0.000000005288 -1132.95528527586 -0.000000040238 -1132.95528527727 -0.000000001412 -1132.95528527797 -0.000000000693 -1132.95528527795 0.000000000021 -1132.95528527806 -0.000000000111 -1132.95528527792 0.000000000135 -1132.95528528 9 1.128027452717e+03 -7.275768163235e+03 2.695169057365e+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) PT1173697.700S 2024-09-22T06:19:32.000 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 0.151875 -0.243823 -0.007247 -0.348742 0.350424 0.384447 -0.052067 -0.714083 -0.408186 -0.510255 -0.640374 -0.685891 0.711800 0.865962 -0.385305 0.624870 -0.252144 -1.333151 -0.250889 -0.269474 -0.259590 -0.151020 0.196063 -0.187743 -0.140228 -0.219681 0.187713 0.155288 0.162272 0.156679 0.158014 0.159518 0.147500 0.159907 0.155683 0.146497 0.157954 0.156326 0.152202 0.239405 0.187761 0.152868 0.166164 0.162694 0.157930 0.170865 0.161935 0.161686 0.157591 -0.00000 -19.18574 -19.17166 -19.12557 -14.33360 -10.31705 -10.28836 -10.24963 -10.24110 -10.23312 -10.20565 -10.19794 -10.19572 -10.18652 -10.18479 -10.18386 -10.18231 -10.18184 -10.18132 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3.54405 3.55566 3.60365 3.62270 3.62472 3.65872 3.67160 3.68304 3.71161 3.72207 3.73184 3.79174 3.80453 3.81798 3.83538 3.85608 3.86004 3.87567 3.89546 3.90425 3.97670 3.98848 4.01386 4.02692 4.03341 4.03700 4.08079 4.10276 4.14962 4.15144 4.17778 4.18527 4.19303 4.26626 4.27497 4.32981 4.34621 4.58560 4.59531 4.62523 4.83764 4.85757 5.12877 5.14486 5.16063 5.31260 5.42563 5.44577 5.66517 5.89134 5.90485 23.62196 23.63224 23.76229 23.79417 23.82071 23.86936 23.94055 23.95218 23.95659 23.96634 23.98293 23.98846 24.00414 24.00711 24.02299 24.07451 24.07608 24.09076 24.09761 24.18415 24.19394 24.35535 35.88091 49.93454 49.98475 50.03578 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 0.134459 -0.228492 0.003426 -0.340115 0.336743 0.589816 0.001115 -0.791555 -0.483099 -0.528480 -0.664092 -0.818113 0.958911 0.824423 -0.524342 0.999827 -0.133331 -1.593884 -0.317866 -0.559622 -0.292487 0.006942 -0.095536 -0.054688 -0.109711 -0.205141 0.192432 0.156930 0.164613 0.169451 0.187043 0.160849 0.148606 0.160988 0.158175 0.147172 0.158738 0.157511 0.153208 0.249904 0.202206 0.155832 0.167748 0.163348 0.169198 0.169427 0.167858 0.163932 0.159721 -0.00000 -1.31512232e+00 1.55171380e+00 -7.48822331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3427 3.9441 -1.9033 5.5093 -146.3238 -153.3974 -167.7703 -6.6335 -9.5088 15.7585 9.5067 2.4331 -11.9398 -6.6335 -9.5088 15.7585 -46.7844 19.1392 -51.0905 -31.0714 -15.6802 -21.6942 -16.0317 79.9189 -45.4693 51.8999 -6074.4010 -4715.3038 -1811.9809 -75.0272 -111.1862 -90.7482 245.1220 -100.1652 243.8301 -1904.1276 -1293.8062 -1235.7940 104.8191 -128.1251 87.5864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1132.9552853 4.365E-9 3.334E-6 9.6858528,-2.3325075,-7.3533453,-1.3887874,10.5248201,-9.3924682 C01 [X(C22H23N1O3)] 1.741607 -1.1072331 -0.6625234 -0.000007891 0.000000311 0.000007116 0.000000899 0.000002479 0.000004164 0.000003724 0.000000695 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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:.0683,2.0271,.7894;.6824,2.3576,-1.358;-2.2841,-2.1839,-.8689;-2.3819,3.1538,2.7218;2.9117,.2164,-.5131;3.5904,1.5606,-.4678;2.2321,1.3949,.2351;2.3039,-.2973,-1.8067;3.3917,-.9251,.3687;4.7768,1.7817,.4599;3.7149,2.4047,-1.7259;.9759,1.9771,-.2457;-1.2476,2.4952,.4525;-2.0902,1.4537,-.2779;-1.8662,2.8624,1.7337;-1.7568,.1024,-.1928;-3.1978,1.8748,-1.0107;-2.5509,-.8313,-.8566;-3.9852,.9249,-1.6616;-3.6688,-.4269,-1.5884;-1.2919,-2.7086,-.043;-.1591,-3.2448,-.6441;-1.4754,-2.7583,1.3365;.814,-3.8441,.156;-.4926,-3.3511,2.1271;.6516,-3.8953,1.5402;2.2698,1.3168,1.3146;1.8583,.4808,-2.4221;3.0774,-.7983,-2.3986;1.5253,-1.0331,-1.5852;2.573,-1.6283,.5461;4.1982,-1.4722,-.1321;3.7602,-.5944,1.3396;5.6956,1.4123,-.0082;4.9059,2.8522,.6487;4.6676,1.288,1.4253;3.7762,3.4652,-1.4612;4.6418,2.1387,-2.2453;2.8881,2.2864,-2.4205;-1.1761,3.4012,-.1566;-.8874,-.2112,.3681;-3.4418,2.9291,-1.0759;-4.8483,1.2413,-2.2362;-4.2666,-1.1751,-2.0954;-.0522,-3.1902,-1.7208;-2.3714,-2.3346,1.7749;1.7009,-4.2641,-.3049;-.6258,-3.3931,3.2025;1.4121,-4.3572,2.1597; Gaussian 16 GINC-HAMILTON03 ALCAMI Optimization Fenpropathrin CONF102 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:.0683,2.0271,.7894;.6824,2.3576,-1.358;-2.2841,-2.1839,-.8689;-2.3819,3.1538,2.7218;2.9117,.2164,-.5131;3.5904,1.5606,-.4678;2.2321,1.3949,.2351;2.3039,-.2973,-1.8067;3.3917,-.9251,.3687;4.7768,1.7817,.4599;3.7149,2.4047,-1.7259;.9759,1.9771,-.2457;-1.2476,2.4952,.4525;-2.0902,1.4537,-.2779;-1.8662,2.8624,1.7337;-1.7568,.1024,-.1928;-3.1978,1.8748,-1.0107;-2.5509,-.8313,-.8566;-3.9852,.9249,-1.6616;-3.6688,-.4269,-1.5884;-1.2919,-2.7086,-.043;-.1591,-3.2448,-.6441;-1.4754,-2.7583,1.3365;.814,-3.8441,.156;-.4926,-3.3511,2.1271;.6516,-3.8953,1.5402;2.2698,1.3168,1.3146;1.8583,.4808,-2.4221;3.0774,-.7983,-2.3986;1.5253,-1.0331,-1.5852;2.573,-1.6283,.5461;4.1982,-1.4722,-.1321;3.7602,-.5944,1.3396;5.6956,1.4123,-.0082;4.9059,2.8522,.6487;4.6676,1.288,1.4253;3.7762,3.4652,-1.4612;4.6418,2.1387,-2.2453;2.8881,2.2864,-2.4205;-1.1761,3.4012,-.1566;-.8874,-.2112,.3681;-3.4418,2.9291,-1.0759;-4.8483,1.2413,-2.2362;-4.2666,-1.1751,-2.0954;-.0522,-3.1902,-1.7208;-2.3714,-2.3346,1.7749;1.7009,-4.2641,-.3049;-.6258,-3.3931,3.2025;1.4121,-4.3572,2.1597; Optimization Fenpropathrin CONF102 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 1.3775 1.4367 1.2117 1.3788 1.3935 1.1521 1.5065 1.5526 1.5187 1.5202 1.5383 1.5222 1.5201 1.4657 1.083 1.0875 1.0953 1.094 1.0937 1.0957 1.0899 1.0954 1.0946 1.0899 1.0947 1.0953 1.0863 1.5259 1.4693 1.094 1.3944 1.3933 1.3939 1.0811 1.3949 1.0842 1.396 1.3903 1.0841 1.0836 1.39 1.3926 1.3951 1.0834 1.3937 1.0838 1.3946 1.0842 1.3964 1.0844 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 49 116.0437 120.1251 120.5095 120.6848 119.4739 115.3803 111.4959 119.9404 120.498 115.1722 120.6822 111.092 121.2408 114.2328 124.3414 115.6273 112.6674 113.8278 109.4191 109.8715 108.1095 107.7017 107.718 109.9073 110.0119 113.3106 107.7027 107.6795 108.0444 110.142 109.8264 113.3285 107.7362 108.0406 107.5804 110.0268 109.0802 113.979 107.6107 107.6205 108.3217 121.2539 109.4314 129.3017 113.3035 105.221 109.9081 110.8193 109.5624 107.8255 120.0134 118.9783 121.0039 118.9322 120.3353 120.7268 119.2316 120.2923 120.4758 123.4435 115.7508 120.7884 120.603 119.8649 119.5306 119.4385 119.1452 121.4138 117.9865 120.4495 121.4628 119.0905 119.3862 121.5232 118.9651 119.7136 121.3207 120.2514 119.549 120.1983 120.3402 119.4988 120.1597 119.8871 120.0743 120.0386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 -1 -2 180.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9349 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 2.7373 -176.0692 76.3818 -162.4025 -46.5568 9.2754 -172.2323 -113.4944 70.111 -147.0891 -1.8828 0.5015 145.7078 3.1971 143.3117 -134.0256 6.089 -35.4751 85.5881 -156.3428 35.4793 156.5425 -85.3884 174.2197 -64.7171 53.352 154.9019 -86.6686 34.3884 85.6942 -155.8764 -34.8194 -54.8521 63.5774 -175.3656 139.7384 -7.9768 1.9043 -145.8109 82.3887 -159.1109 -38.7699 152.4163 -89.0833 31.2578 -65.8095 52.6908 173.0319 153.272 -88.9001 32.2912 80.6393 -161.5328 -40.3416 -58.7319 59.096 -179.7128 128.8277 -49.8538 -160.3892 20.9293 -11.8488 169.4697 20.0655 -160.6954 -97.9443 81.2949 143.1948 -37.566 179.2795 -1.5829 0.056 179.1936 -178.9053 1.2809 0.3261 -179.4878 177.9656 -0.4536 -1.1685 -179.5877 -0.3183 -179.8861 179.4952 -0.0727 -178.0733 1.3667 0.4622 179.9022 -0.0705 -179.4973 179.4988 0.072 -176.412 3.4564 -0.0559 179.8125 176.7642 -3.4987 0.4969 -179.766 -0.3699 -179.9569 179.7646 0.1776 -0.5159 179.8991 179.7514 0.1664 0.3484 -179.6791 179.9327 -0.0949 0.1006 -179.8719 179.6828 -0.2897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00119 0.00146 0.00201 0.00219 0.00242 0.00368 0.01319 0.01490 0.01675 0.01729 0.01741 0.01783 0.01843 0.01864 0.01887 0.01921 0.02104 0.02271 0.02311 0.02344 0.02423 0.02499 0.02536 0.02599 0.02682 0.02837 0.02961 0.03020 0.03113 0.03510 0.03848 0.04067 0.04312 0.04376 0.04443 0.04559 0.04597 0.04685 0.04740 0.04787 0.05274 0.05367 0.06222 0.06327 0.06392 0.07229 0.07679 0.09118 0.10566 0.10830 0.10975 0.11125 0.11231 0.11328 0.11691 0.11876 0.11949 0.12091 0.12133 0.12265 0.12303 0.12401 0.12723 0.13284 0.13464 0.14204 0.14364 0.14982 0.15155 0.15392 0.16310 0.16616 0.16777 0.17198 0.17251 0.17997 0.18066 0.18906 0.19221 0.19325 0.19436 0.19623 0.20326 0.20941 0.21669 0.21814 0.22684 0.24238 0.25627 0.27335 0.28079 0.28872 0.29080 0.29198 0.30114 0.30899 0.30990 0.32192 0.32338 0.32651 0.32741 0.32811 0.32858 0.32912 0.33335 0.33466 0.33632 0.33825 0.33954 0.34379 0.35026 0.35143 0.35477 0.35503 0.35517 0.35605 0.35687 0.35790 0.35830 0.35901 0.35993 0.36049 0.36216 0.36512 0.38634 0.39238 0.40141 0.40802 0.42849 0.43436 0.45927 0.46275 0.46455 0.46477 0.48324 0.50698 0.51186 0.82007 0.96356 1.25148 Angle between quadratic step and forces= 75.91 degrees. 1 2 0.00021353 0.00000006 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.60318 2.71500 2.28982 2.60549 2.63331 2.17707 2.84681 2.93390 2.86995 2.87273 2.90705 2.87649 2.87263 2.76971 2.04656 2.05514 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2.63543 2.04882 2.63872 2.04916 2.04879 2.02533 2.09660 2.10331 2.10635 2.08520 2.01378 1.94595 2.09338 2.10307 2.01010 2.10633 1.93891 2.11603 1.99376 2.17018 2.01809 1.96640 1.98668 1.90972 1.91761 1.88687 1.87976 1.88002 1.91825 1.92006 1.97766 1.87975 1.87937 1.88573 1.92234 1.91683 1.97796 1.88035 1.88567 1.87763 1.92033 1.90381 1.98932 1.87816 1.87832 1.89057 2.11628 1.90993 2.25675 1.97750 1.83645 1.91828 1.93414 1.91224 1.88191 2.09462 2.07657 2.11192 2.07576 2.10028 2.10705 2.08099 2.09950 2.10270 2.15447 2.02025 2.10816 2.10491 2.09204 2.08621 2.08459 2.07948 2.11907 2.05923 2.10225 2.11993 2.07852 2.08368 2.12099 2.07634 2.08940 2.11744 2.09878 2.08653 2.09785 2.10032 2.08565 2.09719 2.09243 2.09569 2.09507 3.14301 3.10562 0.04783 -3.07299 1.33317 -2.83444 -0.81254 0.16230 -3.00567 -1.98122 1.22336 -2.56726 -0.03293 0.00868 2.54301 0.05579 2.50122 -2.33917 0.10626 -0.61921 1.49376 -2.72876 0.61919 2.73216 -1.49036 3.04066 -1.12957 0.93110 2.70349 -1.51274 0.60011 1.49557 -2.72066 -0.60781 -0.95740 1.10956 -3.06078 2.43888 -0.13926 0.03325 -2.54490 1.43795 -2.77702 -0.67667 2.66017 -1.55480 0.54554 -1.14859 0.91962 3.01997 2.67504 -1.55166 0.56353 1.40735 -2.81936 -0.70417 -1.02511 1.03137 -3.13662 2.24842 -0.87022 -2.79939 0.36515 -0.20684 2.95771 0.35009 -2.80480 -1.70954 1.41876 2.49913 -0.65576 3.12902 -0.02759 0.00100 3.12758 -3.12251 0.02235 0.00565 -3.13268 3.10604 -0.00790 -0.02048 -3.13441 -0.00555 -3.13959 3.13278 -0.00127 -3.10795 0.02390 0.00802 3.13988 -0.00120 -3.13282 3.13288 0.00125 -3.07893 0.06037 -0.00099 3.13831 3.08510 -0.06108 0.00871 -3.13746 -0.00648 -3.14086 3.13745 0.00307 -0.00902 3.13980 3.13723 0.00287 0.00612 -3.13596 3.14046 -0.00163 0.00173 -3.13936 3.13604 -0.00505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000928 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.230046e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 1.3775 1.4367 1.2117 1.3788 1.3935 1.1521 1.5065 1.5526 1.5187 1.5202 1.5383 1.5222 1.5201 1.4657 1.083 1.0875 1.0953 1.094 1.0937 1.0957 1.0899 1.0954 1.0946 1.0899 1.0947 1.0953 1.0863 1.5259 1.4693 1.094 1.3944 1.3933 1.3939 1.0811 1.3949 1.0842 1.396 1.3903 1.0841 1.0836 1.39 1.3926 1.3951 1.0834 1.3937 1.0838 1.3946 1.0842 1.3964 1.0844 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 116.0437 120.1251 120.5095 120.6848 119.4739 115.3803 111.4959 119.9404 120.498 115.1722 120.6822 111.092 121.2408 114.2328 124.3414 115.6273 112.6674 113.8278 109.4191 109.8715 108.1095 107.7017 107.718 109.9073 110.0119 113.3106 107.7027 107.6795 108.0444 110.142 109.8264 113.3285 107.7362 108.0406 107.5804 110.0268 109.0802 113.979 107.6107 107.6205 108.3217 121.2539 109.4314 129.3017 113.3035 105.221 109.9081 110.8193 109.5624 107.8255 120.0134 118.9783 121.0039 118.9322 120.3353 120.7268 119.2316 120.2923 120.4758 123.4435 115.7508 120.7884 120.603 119.8649 119.5306 119.4385 119.1452 121.4138 117.9865 120.4495 121.4628 119.0905 119.3862 121.5232 118.9651 119.7136 121.3207 120.2514 119.549 120.1983 120.3402 119.4988 120.1597 119.8871 120.0743 120.0386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 -1 180.0829 -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 2.7373 -176.0692 76.3818 -162.4025 -46.5568 9.2754 -172.2323 -113.4944 70.111 -147.0891 -1.8828 0.5015 145.7078 3.1971 143.3117 -134.0256 6.089 -35.4751 85.5881 -156.3428 35.4793 156.5425 -85.3884 174.2197 -64.7171 53.352 154.9019 -86.6686 34.3884 85.6942 -155.8764 -34.8194 -54.8521 63.5774 -175.3656 139.7384 -7.9768 1.9043 -145.8109 82.3887 -159.1109 -38.7699 152.4163 -89.0833 31.2578 -65.8095 52.6908 173.0319 153.272 -88.9001 32.2912 80.6393 -161.5328 -40.3416 -58.7319 59.096 -179.7128 128.8277 -49.8538 -160.3892 20.9293 -11.8488 169.4697 20.0655 -160.6954 -97.9443 81.2949 143.1948 -37.566 179.2795 -1.5829 0.056 179.1936 -178.9053 1.2809 0.3261 -179.4878 177.9656 -0.4536 -1.1685 -179.5877 -0.3183 -179.8861 179.4952 -0.0727 -178.0733 1.3667 0.4622 179.9022 -0.0705 -179.4973 179.4988 0.072 -176.412 3.4564 -0.0559 179.8125 176.7642 -3.4987 0.4969 -179.766 -0.3699 -179.9569 179.7646 0.1776 -0.5159 179.8991 179.7514 0.1664 0.3484 -179.6791 179.9327 -0.0949 0.1006 -179.8719 179.6828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 93 93 2319.6696704609 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 -0.0559497411 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.257868 0.000000 5.100601 5.446501 0.000000 3.317618 5.164180 6.433795 0.000000 3.613912 3.204386 5.734498 6.864013 0.000000 3.768779 3.143867 6.977934 6.955554 1.506465 0.000000 2.321464 2.422041 5.867059 5.528665 1.552554 1.538342 0.000000 4.140125 3.143043 5.048664 7.373844 1.518715 2.626589 2.652773 0.000000 4.465138 4.593185 5.943958 7.450374 1.520185 2.630163 2.597044 2.511863 0.000000 4.726382 4.516620 8.206566 7.631806 2.622103 1.522174 2.583697 3.946426 3.042000 0.000000 4.446024 3.055042 7.601163 7.583729 2.627668 1.520130 2.657788 3.049270 3.947073 2.508625 0.000000 1.377546 1.211721 5.322559 4.633001 2.630390 2.656791 1.465669 3.061572 3.825714 3.870739 3.142626 0.000000 1.436718 2.649898 4.971411 2.621050 4.839968 5.012652 3.656004 5.051283 5.764419 6.066454 5.420295 2.387406 0.000000 2.475292 3.109889 3.690389 3.460261 5.158071 5.684812 4.353071 4.971117 6.010661 6.914301 6.058101 3.110634 1.525898 0.000000 2.308986 4.038425 5.693240 1.152054 5.905719 6.026240 4.603841 6.317233 6.622181 6.849748 6.582262 3.574741 1.469293 2.465947 0.000000 2.828419 3.520380 2.441784 4.265775 4.680816 5.549215 4.214793 4.387881 5.279890 6.777383 6.131045 3.314283 2.530113 1.394443 3.367623 0.000000 3.732450 3.925570 4.162689 4.029080 6.350144 6.817145 5.591653 5.968331 7.291347 8.109589 6.969778 4.244486 2.515851 1.393260 3.206300 2.426340 0.000000 4.211836 4.568849 1.378767 5.358552 5.572764 6.602080 5.387437 4.975683 6.068309 7.890215 7.105439 4.549522 3.804995 2.401684 4.563026 1.393905 2.786561 0.000000 4.863434 4.891992 3.631372 5.172300 7.027701 7.695390 6.517154 6.408471 7.871664 9.055773 7.841271 5.265397 3.798678 2.405244 4.446545 2.792831 1.394934 2.406110 0.000000 5.063785 5.171045 2.349939 5.749373 6.698772 7.609336 6.439320 5.978180 7.343643 8.966686 7.909247 5.399567 4.308894 2.783160 5.010473 2.425657 2.419349 1.395987 1.390264 0.000000 4.996977 5.594034 1.393488 6.572653 5.142678 6.499479 5.416126 4.674964 5.028566 7.566041 7.351611 5.209558 5.227570 4.244653 5.875554 2.853089 5.057308 2.402366 4.803744 3.639233 0.000000 5.468017 5.709998 2.385763 7.563840 4.628880 6.097605 5.293089 4.013215 4.360535 7.130701 6.935034 5.358604 5.944355 5.093059 6.772397 3.736283 5.964786 3.404598 5.749896 4.599005 1.390020 0.000000 5.057869 6.171593 2.418226 6.139514 5.613945 6.897110 5.675134 5.497221 5.290123 7.776217 7.935596 5.561976 5.332269 4.552486 5.648231 3.255999 5.471921 3.111268 5.371583 4.336094 1.392551 2.427341 0.000000 5.952190 6.385196 3.661290 8.109719 4.619113 6.108066 5.428108 4.318854 3.900064 6.888138 7.141789 5.837302 6.672764 6.057209 7.392537 4.722861 7.082525 4.628760 7.005710 5.900530 2.400821 1.395058 2.795293 0.000000 5.570404 6.790901 3.680807 6.799791 5.593528 6.894159 5.790362 5.711536 4.905643 7.542696 8.104231 6.014684 6.128191 5.605626 6.375693 4.348244 6.668961 4.414667 6.696090 5.696050 2.400300 2.793233 1.393718 2.415662 0.000000 5.998247 6.891974 4.165480 7.764543 5.121576 6.514249 5.673390 5.184387 4.207460 7.100222 7.729275 6.146508 6.754960 6.279740 7.214105 4.978482 7.390518 5.038785 7.415279 6.362732 2.773495 2.418972 2.420403 1.394603 1.396351 0.000000 2.372114 3.278075 6.144952 5.195408 2.227902 2.231709 1.082993 3.514080 2.679473 2.689186 3.537857 2.131783 3.808376 4.643750 4.435150 4.467659 5.967681 5.706767 6.938024 6.836289 5.543707 5.526634 5.534712 5.486068 5.484575 5.462207 0.000000 3.988584 2.457033 5.164498 7.182117 2.196299 2.825817 2.834735 1.087536 3.480827 4.302986 2.762835 2.784650 4.686950 4.597256 6.067422 4.263919 5.431313 4.859310 5.909475 5.662835 5.075010 4.594646 5.977593 5.142194 6.395742 6.025452 3.851101 0.000000 5.215467 4.096090 5.745016 8.464082 2.147596 3.091179 3.529983 1.095262 2.787979 4.208983 3.334426 4.093194 6.138530 6.022719 7.410468 5.389378 6.960581 5.835780 7.307038 6.804823 5.318720 4.420199 6.206456 4.574529 6.304291 5.566891 4.349012 1.767152 0.000000 4.138423 3.501221 4.043373 7.165618 2.152393 3.498613 3.115770 1.093987 2.704214 4.762119 4.078328 3.340273 4.928522 4.578785 6.139363 3.741631 5.576169 4.145715 5.848533 5.229376 3.622476 2.935017 4.529531 3.382286 4.819412 4.327118 3.805949 1.761549 1.767967 0.000000 4.437824 4.804832 5.089405 7.221635 2.153922 3.497385 3.058119 2.716480 1.093697 4.061059 4.767667 4.021931 5.622159 5.650025 6.425130 4.720965 6.927994 5.371852 7.375788 6.705168 4.056055 3.390211 4.276777 2.855923 3.855613 3.133620 3.058752 3.710621 3.100714 2.448308 0.000000 5.490982 5.341418 6.562729 8.534759 2.156782 3.111274 3.495800 2.787964 1.095747 3.357625 4.219538 4.721652 6.763083 6.937341 7.684197 6.159905 8.165520 6.818067 8.663360 8.068674 5.628313 4.731760 6.000011 4.142681 5.535161 4.609379 3.686554 3.812266 2.616750 3.073873 1.767953 0.000000 4.561346 5.046254 6.628587 7.327004 2.193218 2.817776 2.740909 3.479706 1.089923 2.730122 4.288881 4.108354 5.950763 6.406199 6.615258 5.768119 7.748304 6.686566 8.444408 7.987027 5.648522 5.130328 5.665149 4.543331 5.128945 4.538687 2.423847 4.350185 3.805583 3.707049 1.762991 1.768746 0.000000 5.716722 5.277065 8.794822 8.702334 3.071662 2.159890 3.472064 4.202423 3.303545 1.095364 2.803330 4.759315 7.042211 7.790610 7.894129 7.568833 8.961695 8.588246 9.833077 9.673266 8.112229 7.507963 8.403843 7.175447 8.095883 7.483985 3.673569 4.628136 4.178039 5.085114 4.393498 3.252394 3.096634 0.000000 4.909472 4.702036 8.908485 7.582825 3.503424 2.155340 3.073100 4.766350 4.079113 1.094628 2.693964 4.124384 6.166914 7.194433 6.858413 7.256722 8.329406 8.452053 9.386338 9.448943 8.355449 8.031058 8.524717 7.863024 8.355258 8.026365 3.122465 4.933687 5.094693 5.613763 5.052464 4.450995 3.697182 1.768773 0.000000 4.701574 4.977233 8.102084 7.406576 2.826481 2.195162 2.712907 4.306459 2.764438 1.089867 3.476336 4.110479 6.115037 6.971162 6.727902 6.730268 8.254949 7.861640 9.194157 9.028824 7.324253 6.937209 7.356389 6.542169 6.974349 6.558050 2.400587 4.831809 4.637222 4.932023 3.696610 3.203858 2.091437 1.768347 1.762582 0.000000 4.569696 3.287666 8.306013 7.450899 3.492953 2.156126 3.089959 4.054967 4.771883 2.743301 1.094685 3.396138 5.462722 6.313577 6.512065 6.597759 7.167223 7.671820 8.168991 8.401937 8.112484 7.821594 8.610320 8.050848 8.806865 8.540991 3.819680 3.675346 4.420886 5.031533 5.605348 5.130557 4.932098 3.163831 2.470595 3.723850 0.000000 5.489913 4.063452 8.279322 8.662216 3.112695 2.144555 3.537264 3.404671 4.216939 2.731974 1.095328 4.178954 6.487683 7.046998 7.662224 7.021427 7.940615 7.904673 8.731507 8.722392 7.972153 7.388767 8.615653 7.497522 8.695885 8.164627 4.356026 3.244669 3.331191 4.495392 5.124619 4.207273 4.593372 2.577397 2.992383 3.768015 1.767374 0.000000 4.280481 2.449297 7.010236 7.414055 2.814896 2.198390 2.877042 2.719114 4.283333 3.481101 1.086265 2.912457 5.040037 5.483482 6.339747 5.595316 6.260667 6.461344 7.047896 7.144823 6.933661 6.560143 7.655360 6.965956 7.993282 7.674856 3.908130 2.078704 3.090607 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8.487170 8.203353 8.500367 5.068194 9.333801 9.479471 7.776826 4.308685 4.307378 2.483250 2.483877 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:-.5932,-1.7405,1.0464;-1.3586,-2.034,-1.0574;2.928,1.3256,-1.0069;1.432,-3.433,3.0565;-2.7474,.7771,-.3963;-3.8207,-.2658,-.2234;-2.4568,-.4905,.4518;-2.054,.9551,-1.7357;-2.8019,2.0826,.3806;-4.9806,-.0117,.7289;-4.2559,-1.127,-1.398;-1.4733,-1.4866,.0175;.4886,-2.6364,.7445;1.5947,-1.9895,-.084;1.0021,-3.0747,2.0495;1.7174,-.6009,-.1207;2.4804,-2.8069,-.783;2.7453,-.0344,-.8727;3.5075,-2.2218,-1.5236;3.6462,-.8394,-1.5722;2.1883,2.2111,-.2255;1.2674,3.0327,-.8652;2.4279,2.3148,1.1423;.5689,3.9801,-.1164;1.7178,3.2585,1.8823;.7893,4.0925,1.2561;-2.4282,-.3137,1.5199;-1.9052,.0257,-2.2804;-2.6458,1.6279,-2.3656;-1.0724,1.4149,-1.588;-1.7945,2.4949,.4871;-3.4069,2.8172,-.1625;-3.2218,1.9723,1.3803;-5.7479,.5947,.2355;-5.4406,-.9626,1.0159;-4.6833,.4997,1.6443;-4.6458,-2.0841,-1.037;-5.066,-.6199,-1.9331;-3.4609,-1.342,-2.1063;.1071,-3.5182,.2214;1.0164,.0235,.4153;2.3692,-3.885,-.7532;4.2013,-2.8481,-2.0729;4.4342,-.3707,-2.1498;1.1097,2.9251,-1.9316;3.1551,1.6623,1.6113;-.1516,4.6244,-.6076;1.8963,3.3456,2.9483;.241,4.8263,1.836; 0.2243158 0.1837718 0.1283313 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= 1.09D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.55D-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 -1132.95528527800 -1132.95528527804 -0.000000000046 -1132.95528528 2 1.128027452140e+03 -7.275768160271e+03 2.695169054978e+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= 2.72D+02 6.26D+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= 6.03D+01 9.79D-01. 147 vectors produced by pass 2 Test12= 5.73D-14 1.00D-09 XBig12= 8.26D-01 9.00D-02. 147 vectors produced by pass 3 Test12= 5.73D-14 1.00D-09 XBig12= 3.53D-03 5.20D-03. 147 vectors produced by pass 4 Test12= 5.73D-14 1.00D-09 XBig12= 8.54D-06 2.31D-04. 129 vectors produced by pass 5 Test12= 5.73D-14 1.00D-09 XBig12= 1.58D-08 9.34D-06. 42 vectors produced by pass 6 Test12= 5.73D-14 1.00D-09 XBig12= 2.31D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 5.73D-14 1.00D-09 XBig12= 3.17D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 909 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.753 -44.430 391.624 -14.015 5.325 346.375 378.352 -46.032 421.026 -12.955 2.647 405.930 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112378.500S 2024-09-22T10:14:19.000 -19.18574 -19.17166 -19.12557 -14.33360 -10.31705 -10.28836 -10.24963 -10.24110 -10.23312 -10.20565 -10.19794 -10.19572 -10.18652 -10.18479 -10.18386 -10.18231 -10.18184 -10.18132 -10.18045 -10.17995 -10.17978 -10.17778 -10.15695 -10.15623 -10.15429 -10.15359 -1.12494 -1.08898 -1.03982 -0.93383 -0.88609 -0.87847 -0.86312 -0.81363 -0.77111 -0.75873 -0.75525 -0.75376 -0.73624 -0.71551 -0.70000 -0.67250 -0.65674 -0.64195 -0.62444 -0.61741 -0.59459 -0.57226 -0.56050 -0.53736 -0.51884 -0.51601 -0.51162 -0.49611 -0.48802 -0.48464 -0.48048 -0.47354 -0.46911 -0.45352 -0.44938 -0.44519 -0.43718 -0.43172 -0.41821 -0.41712 -0.41086 -0.40731 -0.39762 -0.39342 -0.39190 -0.38956 -0.38279 -0.38040 -0.37798 -0.37466 -0.37198 -0.36911 -0.36774 -0.36641 -0.36007 -0.35771 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0.84623 0.84932 0.85662 0.86009 0.86364 0.86784 0.87757 0.88154 0.88959 0.89458 0.90751 0.91081 0.91278 0.92706 0.94070 0.94776 0.94952 0.95464 0.96574 0.96914 0.97645 0.98256 0.99097 0.99740 1.00789 1.01576 1.02093 1.02540 1.03655 1.04057 1.04449 1.05505 1.05743 1.06699 1.07371 1.07924 1.08493 1.09011 1.10073 1.10636 1.11491 1.12497 1.13110 1.13768 1.14456 1.15181 1.16618 1.16893 1.17901 1.18628 1.19051 1.19832 1.21703 1.25015 1.27335 1.29070 1.29830 1.30403 1.30864 1.31813 1.32672 1.33475 1.33867 1.35439 1.36129 1.37309 1.38859 1.39724 1.40925 1.41488 1.42986 1.44806 1.45195 1.46381 1.47110 1.48159 1.48223 1.48834 1.49298 1.50155 1.50166 1.50852 1.51468 1.51974 1.52735 1.53312 1.53784 1.54374 1.54974 1.55103 1.56090 1.56613 1.57547 1.57665 1.57913 1.58373 1.58661 1.60131 1.61020 1.61163 1.62189 1.62505 1.62922 1.63545 1.64984 1.65317 1.65786 1.66422 1.67349 1.67457 1.67554 1.68372 1.68720 1.69348 1.69965 1.70516 1.71765 1.72456 1.73249 1.73558 1.74240 1.74363 1.74782 1.75723 1.76565 1.76812 1.76896 1.77975 1.78490 1.78729 1.79746 1.80623 1.81130 1.82343 1.83725 1.84131 1.84928 1.85730 1.87077 1.88216 1.89670 1.90796 1.91747 1.92294 1.92720 1.93106 1.93381 1.93574 1.93754 1.95080 1.95824 1.96116 1.96719 1.97098 1.97731 1.98299 1.98860 2.00102 2.00902 2.01197 2.02356 2.02391 2.03454 2.03887 2.04296 2.05885 2.07386 2.07754 2.08140 2.08979 2.09249 2.09989 2.11633 2.11997 2.12440 2.13427 2.15117 2.16930 2.17536 2.18558 2.20212 2.20845 2.21430 2.22838 2.23329 2.24276 2.27632 2.27884 2.29115 2.32739 2.33658 2.35033 2.36370 2.40171 2.41110 2.41915 2.42131 2.42590 2.43393 2.44207 2.45958 2.46586 2.48358 2.48871 2.49252 2.50284 2.51095 2.51425 2.53057 2.53320 2.55234 2.56143 2.56794 2.59362 2.59950 2.61165 2.62251 2.62532 2.63304 2.63783 2.64245 2.64545 2.65699 2.66686 2.67402 2.68685 2.69098 2.70192 2.71206 2.71558 2.72276 2.73179 2.73551 2.74045 2.74937 2.75225 2.75934 2.76185 2.76733 2.77640 2.77888 2.78279 2.79460 2.79663 2.80964 2.81430 2.81496 2.82090 2.82883 2.83749 2.84573 2.84944 2.86553 2.87213 2.88028 2.88526 2.89188 2.90026 2.90498 2.91631 2.92003 2.93497 2.93727 2.95228 2.95715 2.96685 2.97006 2.99285 3.00351 3.00651 3.05073 3.06020 3.06745 3.08665 3.09375 3.10492 3.11131 3.11611 3.12943 3.13281 3.14011 3.15460 3.16587 3.17159 3.18391 3.19369 3.20920 3.22533 3.23387 3.24903 3.31922 3.32744 3.33903 3.36026 3.36923 3.37703 3.38409 3.40909 3.43004 3.45703 3.51600 3.52371 3.54405 3.55566 3.60365 3.62270 3.62472 3.65872 3.67160 3.68304 3.71161 3.72207 3.73184 3.79174 3.80453 3.81798 3.83538 3.85608 3.86004 3.87567 3.89546 3.90425 3.97670 3.98848 4.01386 4.02692 4.03341 4.03700 4.08079 4.10276 4.14962 4.15144 4.17778 4.18527 4.19303 4.26626 4.27497 4.32981 4.34621 4.58560 4.59531 4.62523 4.83764 4.85757 5.12877 5.14486 5.16063 5.31260 5.42563 5.44577 5.66517 5.89134 5.90485 23.62196 23.63224 23.76229 23.79417 23.82071 23.86936 23.94055 23.95218 23.95659 23.96634 23.98293 23.98846 24.00414 24.00711 24.02299 24.07451 24.07608 24.09076 24.09761 24.18415 24.19394 24.35535 35.88091 49.93454 49.98475 50.03578 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 0.134459 -0.228492 0.003426 -0.340115 0.336743 0.589816 0.001115 -0.791555 -0.483099 -0.528480 -0.664092 -0.818113 0.958911 0.824423 -0.524342 0.999826 -0.133331 -1.593883 -0.317866 -0.559622 -0.292487 0.006942 -0.095536 -0.054688 -0.109711 -0.205141 0.192432 0.156930 0.164613 0.169451 0.187043 0.160849 0.148606 0.160988 0.158175 0.147172 0.158738 0.157511 0.153208 0.249904 0.202206 0.155832 0.167748 0.163348 0.169198 0.169427 0.167858 0.163932 0.159721 -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 0.134459 -0.228492 0.003426 -0.340115 0.336743 0.589816 0.193547 -0.300562 0.013399 -0.062145 -0.194635 -0.818113 1.208815 0.824423 -0.524342 1.202033 0.022501 -1.593883 -0.150118 -0.396274 -0.292487 0.176140 0.073892 0.113170 0.054221 -0.045420 -0.00000 -1.31512212e+00 1.55171404e+00 -7.48822567e-01 3.55752825e+02 -4.44297787e+01 3.91624216e+02 -1.40149597e+01 5.32549353e+00 3.46374642e+02 -6.6081 -0.7045 0.0007 0.0008 0.0010 8.9300 12.0209 19.1182 31.3043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3500 18.6228 31.2980 40.8522 51.9436 57.4380 62.8653 86.3133 96.1909 136.7224 147.0969 165.2349 167.3270 179.9605 192.0799 201.1997 209.1009 228.2807 241.7435 268.1613 273.2336 290.9280 324.6455 337.0027 362.5907 379.5878 392.8122 400.6910 413.1681 423.8345 425.7872 450.9511 456.4317 466.1166 494.7749 508.7892 571.3006 581.3590 612.2117 624.9491 631.0534 644.3721 666.7257 669.2250 705.6144 706.1877 745.0557 764.2133 789.0398 798.2279 805.9882 846.0888 847.2898 855.3214 892.1758 906.8490 930.9718 937.2604 959.7867 968.1870 971.6728 981.2126 982.2656 990.1278 993.0410 1007.9869 1010.9297 1012.6509 1016.6032 1022.5058 1032.6657 1040.1606 1049.0702 1063.0583 1093.2291 1109.6542 1128.8144 1138.1040 1151.8439 1167.3335 1177.9535 1180.6781 1186.8699 1189.3231 1205.9016 1220.0268 1252.4923 1290.6669 1291.6502 1317.0778 1324.4346 1341.7235 1352.2158 1357.0119 1367.6638 1410.6756 1415.5206 1418.6754 1426.8701 1444.0426 1470.2090 1472.9107 1477.4118 1478.5031 1479.9736 1485.3680 1495.0289 1500.5439 1507.7379 1511.8623 1516.1646 1521.3365 1622.4210 1628.2630 1635.7142 1638.4798 1739.2718 2355.7323 3018.9682 3021.1744 3023.6368 3028.3151 3064.7489 3069.9512 3074.1165 3077.5537 3081.7263 3112.7165 3125.1970 3143.9882 3160.7839 3168.1744 3169.0263 3173.3470 3177.1605 3185.4836 3186.3050 3193.8425 3196.6836 3197.7787 3212.0543 5.2447 5.2042 4.5810 3.4298 5.4307 6.4009 4.2955 5.7040 8.4388 2.6596 2.2642 1.8657 1.2885 2.3738 2.1445 2.0330 4.3384 3.0013 1.3649 3.5523 3.3794 2.4315 5.4856 5.7636 2.8522 3.5319 3.4220 3.5271 3.0050 3.3051 4.5246 3.0516 3.4459 3.6713 3.7709 2.9159 5.7237 7.1920 5.6683 5.1119 5.6935 3.9107 3.5585 4.9779 2.3500 1.8921 3.5042 5.7824 2.0182 3.8891 2.0338 1.3253 3.6456 5.2044 1.5800 1.4570 1.5370 2.3771 2.9928 4.7969 1.5069 1.3878 1.4448 1.3669 1.3267 1.3717 3.1769 4.9622 5.1041 1.4818 2.1748 2.0565 1.2607 3.0789 1.4906 1.6417 2.0853 1.7916 2.2038 1.8195 1.1090 1.1824 1.1584 3.3733 2.1886 3.3610 3.9827 1.9244 3.0964 2.0815 1.7717 2.1007 1.3534 2.2848 1.9045 1.3194 1.2448 1.2387 1.3541 1.6636 2.7433 1.0465 1.0529 2.2379 1.0441 1.0521 1.0466 1.0479 1.1343 2.2828 2.3620 1.1574 5.8456 6.1371 6.2873 5.9548 11.6502 12.6730 1.0402 1.0422 1.0422 1.0435 1.0830 1.1018 1.1012 1.0999 1.0982 1.0997 1.0962 1.0955 1.0925 1.0866 1.0885 1.0879 1.0896 1.0925 1.0929 1.0954 1.0968 1.0977 1.0907 0.0003 0.0011 0.0026 0.0034 0.0086 0.0124 0.0100 0.0250 0.0460 0.0293 0.0289 0.0300 0.0213 0.0453 0.0466 0.0485 0.1118 0.0922 0.0470 0.1505 0.1486 0.1213 0.3406 0.3857 0.2209 0.2998 0.3111 0.3336 0.3022 0.3498 0.4833 0.3656 0.4230 0.4700 0.5439 0.4447 1.1007 1.4322 1.2517 1.1763 1.3359 0.9567 0.9320 1.3135 0.6894 0.5560 1.1461 1.9897 0.7403 1.4600 0.7784 0.5590 1.5420 2.2433 0.7410 0.7060 0.7849 1.2303 1.6243 2.6493 0.8383 0.7872 0.8213 0.7896 0.7709 0.8212 1.9129 2.9981 3.1079 0.9128 1.3664 1.3109 0.8174 2.0500 1.0496 1.1910 1.5655 1.3672 1.7227 1.4608 0.9066 0.9711 0.9614 2.8113 1.8752 2.9475 3.6811 1.8888 3.0437 2.1274 1.8311 2.2282 1.4581 2.4790 2.0989 1.5469 1.4696 1.4688 1.6243 2.0439 3.4937 1.3377 1.3541 2.8822 1.3474 1.3677 1.3782 1.3902 1.5192 3.0743 3.1990 1.5783 9.0659 9.5865 9.9112 9.4189 20.7644 41.4363 5.5860 5.6045 5.6136 5.6380 5.9932 6.1180 6.1311 6.1377 6.1451 6.2776 6.3078 6.3799 6.4310 6.4261 6.4408 6.4547 6.4801 6.5316 6.5376 6.5833 6.6034 6.6134 6.6302 0.8890 0.9154 0.7029 0.6498 2.7754 1.0204 0.3810 3.7307 6.2434 3.5436 2.8912 0.5241 0.7144 0.5428 1.7657 0.7142 1.7840 2.5365 0.4571 7.1092 0.9830 2.4489 13.6197 6.8090 1.4252 2.2867 1.9340 4.7854 4.3854 4.4497 8.7876 0.8943 0.4096 12.5634 18.3250 5.2035 7.2605 1.9472 5.5331 2.2666 1.1445 3.9391 23.6816 10.6095 44.9073 72.1447 8.1128 3.5144 66.5122 53.6911 66.8259 12.1786 84.7808 16.7148 53.6410 3.7941 9.7476 3.1874 55.9651 48.5299 0.9050 12.3725 8.1535 0.0903 1.3195 3.5642 29.7710 20.3977 4.3856 2.6784 95.7215 17.4005 4.7658 509.0447 17.1876 25.4996 317.7236 8.2597 186.3398 26.4706 0.0573 47.8231 8.0633 60.0849 41.7812 159.9049 562.0322 40.8298 2.7097 2.4498 5.5359 0.5646 22.2152 25.3424 32.7682 0.9239 9.9654 6.8585 57.4261 136.3685 68.2266 2.8731 1.4721 13.3810 11.8782 16.9104 5.1544 14.5321 31.3443 226.8564 26.8244 1.1713 177.3414 10.7824 33.0909 48.8533 499.6299 30.0236 8.0628 41.8975 94.0420 64.3698 9.2841 7.1079 80.2852 4.6959 60.7695 26.8726 40.8371 11.1162 19.1709 0.2557 4.5479 3.6591 8.9012 11.5511 20.9333 7.0267 6.8728 2.0946 2.2615 0.01 0.04 -0.03 0.02 0.11 -0.04 0.20 -0.02 0.14 -0.05 -0.07 -0.06 -0.08 0.04 0.03 -0.03 -0.01 0.05 0.00 0.04 0.01 -0.11 0.08 0.02 -0.11 0.03 0.05 -0.01 -0.06 0.08 -0.03 -0.01 0.05 0.02 0.07 -0.02 -0.01 0.02 -0.05 0.02 0.01 -0.02 -0.03 -0.03 -0.05 0.08 0.00 0.04 -0.02 -0.01 -0.05 0.11 -0.02 0.07 0.02 -0.03 -0.02 0.08 -0.03 0.04 0.09 -0.02 0.05 0.03 -0.16 -0.04 0.05 0.10 0.04 -0.07 -0.17 -0.13 -0.06 0.09 -0.04 -0.12 -0.04 -0.13 0.02 0.03 0.01 -0.11 0.09 -0.01 -0.14 0.09 0.05 -0.12 0.09 0.01 -0.13 0.07 0.02 -0.17 0.00 0.07 -0.07 -0.00 0.06 -0.05 -0.09 0.11 0.04 -0.09 0.09 -0.01 -0.06 0.08 0.02 -0.03 0.06 -0.06 -0.04 0.08 -0.03 0.02 0.03 -0.03 0.04 -0.07 0.11 0.01 0.06 -0.07 -0.00 -0.10 -0.01 -0.04 -0.04 0.11 -0.04 0.06 0.07 -0.25 -0.04 0.09 0.20 0.11 -0.12 -0.27 -0.19 -0.10 0.19 -0.05 -0.20 -0.05 -0.20 -0.01 0.05 0.02 0.02 -0.01 0.01 0.06 -0.00 0.03 0.05 0.20 0.07 -0.06 -0.03 -0.06 -0.03 -0.05 -0.05 -0.03 -0.00 -0.03 -0.04 -0.04 -0.06 -0.11 -0.01 -0.09 -0.05 -0.06 -0.07 0.00 -0.09 -0.04 -0.01 0.01 0.00 -0.00 0.05 0.04 -0.03 0.03 -0.01 0.03 0.13 0.06 0.03 0.02 0.03 -0.10 0.01 -0.08 0.00 0.00 -0.02 -0.12 -0.01 -0.13 -0.07 -0.01 -0.09 0.08 -0.01 0.05 -0.02 -0.08 0.10 0.18 0.04 0.03 -0.02 -0.10 0.13 0.19 0.03 0.06 0.09 -0.05 0.11 -0.05 0.02 -0.03 -0.03 -0.05 -0.04 -0.04 -0.06 -0.08 -0.05 -0.03 -0.05 -0.12 0.02 -0.09 -0.12 -0.04 -0.12 -0.11 -0.00 -0.09 -0.06 -0.10 -0.10 -0.03 -0.07 -0.06 -0.08 -0.03 -0.08 0.02 -0.09 -0.02 -0.00 -0.12 -0.06 0.02 -0.09 -0.02 0.00 0.02 0.10 0.08 0.03 0.08 -0.15 0.01 -0.11 -0.18 -0.02 -0.19 -0.08 -0.03 -0.13 -0.11 -0.12 0.12 0.26 0.10 -0.02 -0.10 -0.16 0.17 0.28 0.07 0.04 0.10 -0.06 0.14 0.00 0.04 -0.04 0.00 0.06 -0.04 -0.06 0.01 -0.12 -0.11 -0.08 -0.03 -0.09 0.01 -0.03 -0.04 -0.03 0.03 -0.01 0.03 -0.02 -0.15 0.01 -0.06 -0.10 0.02 -0.05 -0.01 -0.06 0.07 -0.05 -0.07 0.06 0.00 0.05 -0.03 -0.01 0.02 -0.03 0.03 0.02 0.02 -0.06 -0.03 -0.03 -0.02 0.02 -0.07 0.12 0.01 0.13 0.01 0.01 -0.03 0.15 -0.00 0.17 0.10 0.00 0.08 0.00 0.01 -0.06 -0.05 0.01 0.02 0.11 -0.01 -0.07 0.01 -0.00 0.09 0.16 -0.03 -0.01 0.11 -0.02 0.07 0.03 0.05 -0.02 -0.14 0.00 -0.05 -0.20 -0.02 -0.05 -0.16 0.04 -0.11 -0.12 0.06 -0.11 -0.16 -0.02 -0.04 -0.05 0.02 -0.03 -0.06 -0.10 0.09 0.04 -0.07 0.11 0.00 -0.02 0.05 -0.01 -0.07 0.10 -0.09 -0.11 0.08 -0.07 -0.06 0.04 -0.02 0.05 -0.07 -0.07 0.03 -0.16 0.16 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Gaussian 16 22-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 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:.0683,2.0271,.7894;.6824,2.3576,-1.358;-2.2841,-2.1839,-.8689;-2.3819,3.1538,2.7218;2.9117,.2164,-.5131;3.5904,1.5606,-.4678;2.2321,1.3949,.2351;2.3039,-.2973,-1.8067;3.3917,-.9251,.3687;4.7768,1.7817,.4599;3.7149,2.4047,-1.7259;.9759,1.9771,-.2457;-1.2476,2.4952,.4525;-2.0902,1.4537,-.2779;-1.8662,2.8624,1.7337;-1.7568,.1024,-.1928;-3.1978,1.8748,-1.0107;-2.5509,-.8313,-.8566;-3.9852,.9249,-1.6616;-3.6688,-.4269,-1.5884;-1.2919,-2.7086,-.043;-.1591,-3.2448,-.6441;-1.4754,-2.7583,1.3365;.814,-3.8441,.156;-.4926,-3.3511,2.1271;.6516,-3.8953,1.5402;2.2698,1.3168,1.3146;1.8583,.4808,-2.4221;3.0774,-.7983,-2.3986;1.5253,-1.0331,-1.5852;2.573,-1.6283,.5461;4.1982,-1.4722,-.1321;3.7602,-.5944,1.3396;5.6956,1.4123,-.0082;4.9059,2.8522,.6487;4.6676,1.288,1.4253;3.7762,3.4652,-1.4612;4.6418,2.1387,-2.2453;2.8881,2.2864,-2.4205;-1.1761,3.4012,-.1566;-.8874,-.2112,.3681;-3.4418,2.9291,-1.0759;-4.8483,1.2413,-2.2362;-4.2666,-1.1751,-2.0954;-.0522,-3.1902,-1.7208;-2.3714,-2.3346,1.7749;1.7009,-4.2641,-.3049;-.6258,-3.3931,3.2025;1.4121,-4.3572,2.1597; 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 CONF102 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 2319.6696704609 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 -0.0559497411 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.257868 0.000000 5.100601 5.446501 0.000000 3.317618 5.164180 6.433795 0.000000 3.613912 3.204386 5.734498 6.864013 0.000000 3.768779 3.143867 6.977934 6.955554 1.506465 0.000000 2.321464 2.422041 5.867059 5.528665 1.552554 1.538342 0.000000 4.140125 3.143043 5.048664 7.373844 1.518715 2.626589 2.652773 0.000000 4.465138 4.593185 5.943958 7.450374 1.520185 2.630163 2.597044 2.511863 0.000000 4.726382 4.516620 8.206566 7.631806 2.622103 1.522174 2.583697 3.946426 3.042000 0.000000 4.446024 3.055042 7.601163 7.583729 2.627668 1.520130 2.657788 3.049270 3.947073 2.508625 0.000000 1.377546 1.211721 5.322559 4.633001 2.630390 2.656791 1.465669 3.061572 3.825714 3.870739 3.142626 0.000000 1.436718 2.649898 4.971411 2.621050 4.839968 5.012652 3.656004 5.051283 5.764419 6.066454 5.420295 2.387406 0.000000 2.475292 3.109889 3.690389 3.460261 5.158071 5.684812 4.353071 4.971117 6.010661 6.914301 6.058101 3.110634 1.525898 0.000000 2.308986 4.038425 5.693240 1.152054 5.905719 6.026240 4.603841 6.317233 6.622181 6.849748 6.582262 3.574741 1.469293 2.465947 0.000000 2.828419 3.520380 2.441784 4.265775 4.680816 5.549215 4.214793 4.387881 5.279890 6.777383 6.131045 3.314283 2.530113 1.394443 3.367623 0.000000 3.732450 3.925570 4.162689 4.029080 6.350144 6.817145 5.591653 5.968331 7.291347 8.109589 6.969778 4.244486 2.515851 1.393260 3.206300 2.426340 0.000000 4.211836 4.568849 1.378767 5.358552 5.572764 6.602080 5.387437 4.975683 6.068309 7.890215 7.105439 4.549522 3.804995 2.401684 4.563026 1.393905 2.786561 0.000000 4.863434 4.891992 3.631372 5.172300 7.027701 7.695390 6.517154 6.408471 7.871664 9.055773 7.841271 5.265397 3.798678 2.405244 4.446545 2.792831 1.394934 2.406110 0.000000 5.063785 5.171045 2.349939 5.749373 6.698772 7.609336 6.439320 5.978180 7.343643 8.966686 7.909247 5.399567 4.308894 2.783160 5.010473 2.425657 2.419349 1.395987 1.390264 0.000000 4.996977 5.594034 1.393488 6.572653 5.142678 6.499479 5.416126 4.674964 5.028566 7.566041 7.351611 5.209558 5.227570 4.244653 5.875554 2.853089 5.057308 2.402366 4.803744 3.639233 0.000000 5.468017 5.709998 2.385763 7.563840 4.628880 6.097605 5.293089 4.013215 4.360535 7.130701 6.935034 5.358604 5.944355 5.093059 6.772397 3.736283 5.964786 3.404598 5.749896 4.599005 1.390020 0.000000 5.057869 6.171593 2.418226 6.139514 5.613945 6.897110 5.675134 5.497221 5.290123 7.776217 7.935596 5.561976 5.332269 4.552486 5.648231 3.255999 5.471921 3.111268 5.371583 4.336094 1.392551 2.427341 0.000000 5.952190 6.385196 3.661290 8.109719 4.619113 6.108066 5.428108 4.318854 3.900064 6.888138 7.141789 5.837302 6.672764 6.057209 7.392537 4.722861 7.082525 4.628760 7.005710 5.900530 2.400821 1.395058 2.795293 0.000000 5.570404 6.790901 3.680807 6.799791 5.593528 6.894159 5.790362 5.711536 4.905643 7.542696 8.104231 6.014684 6.128191 5.605626 6.375693 4.348244 6.668961 4.414667 6.696090 5.696050 2.400300 2.793233 1.393718 2.415662 0.000000 5.998247 6.891974 4.165480 7.764543 5.121576 6.514249 5.673390 5.184387 4.207460 7.100222 7.729275 6.146508 6.754960 6.279740 7.214105 4.978482 7.390518 5.038785 7.415279 6.362732 2.773495 2.418972 2.420403 1.394603 1.396351 0.000000 2.372114 3.278075 6.144952 5.195408 2.227902 2.231709 1.082993 3.514080 2.679473 2.689186 3.537857 2.131783 3.808376 4.643750 4.435150 4.467659 5.967681 5.706767 6.938024 6.836289 5.543707 5.526634 5.534712 5.486068 5.484575 5.462207 0.000000 3.988584 2.457033 5.164498 7.182117 2.196299 2.825817 2.834735 1.087536 3.480827 4.302986 2.762835 2.784650 4.686950 4.597256 6.067422 4.263919 5.431313 4.859310 5.909475 5.662835 5.075010 4.594646 5.977593 5.142194 6.395742 6.025452 3.851101 0.000000 5.215467 4.096090 5.745016 8.464082 2.147596 3.091179 3.529983 1.095262 2.787979 4.208983 3.334426 4.093194 6.138530 6.022719 7.410468 5.389378 6.960581 5.835780 7.307038 6.804823 5.318720 4.420199 6.206456 4.574529 6.304291 5.566891 4.349012 1.767152 0.000000 4.138423 3.501221 4.043373 7.165618 2.152393 3.498613 3.115770 1.093987 2.704214 4.762119 4.078328 3.340273 4.928522 4.578785 6.139363 3.741631 5.576169 4.145715 5.848533 5.229376 3.622476 2.935017 4.529531 3.382286 4.819412 4.327118 3.805949 1.761549 1.767967 0.000000 4.437824 4.804832 5.089405 7.221635 2.153922 3.497385 3.058119 2.716480 1.093697 4.061059 4.767667 4.021931 5.622159 5.650025 6.425130 4.720965 6.927994 5.371852 7.375788 6.705168 4.056055 3.390211 4.276777 2.855923 3.855613 3.133620 3.058752 3.710621 3.100714 2.448308 0.000000 5.490982 5.341418 6.562729 8.534759 2.156782 3.111274 3.495800 2.787964 1.095747 3.357625 4.219538 4.721652 6.763083 6.937341 7.684197 6.159905 8.165520 6.818067 8.663360 8.068674 5.628313 4.731760 6.000011 4.142681 5.535161 4.609379 3.686554 3.812266 2.616750 3.073873 1.767953 0.000000 4.561346 5.046254 6.628587 7.327004 2.193218 2.817776 2.740909 3.479706 1.089923 2.730122 4.288881 4.108354 5.950763 6.406199 6.615258 5.768119 7.748304 6.686566 8.444408 7.987027 5.648522 5.130328 5.665149 4.543331 5.128945 4.538687 2.423847 4.350185 3.805583 3.707049 1.762991 1.768746 0.000000 5.716722 5.277065 8.794822 8.702334 3.071662 2.159890 3.472064 4.202423 3.303545 1.095364 2.803330 4.759315 7.042211 7.790610 7.894129 7.568833 8.961695 8.588246 9.833077 9.673266 8.112229 7.507963 8.403843 7.175447 8.095883 7.483985 3.673569 4.628136 4.178039 5.085114 4.393498 3.252394 3.096634 0.000000 4.909472 4.702036 8.908485 7.582825 3.503424 2.155340 3.073100 4.766350 4.079113 1.094628 2.693964 4.124384 6.166914 7.194433 6.858413 7.256722 8.329406 8.452053 9.386338 9.448943 8.355449 8.031058 8.524717 7.863024 8.355258 8.026365 3.122465 4.933687 5.094693 5.613763 5.052464 4.450995 3.697182 1.768773 0.000000 4.701574 4.977233 8.102084 7.406576 2.826481 2.195162 2.712907 4.306459 2.764438 1.089867 3.476336 4.110479 6.115037 6.971162 6.727902 6.730268 8.254949 7.861640 9.194157 9.028824 7.324253 6.937209 7.356389 6.542169 6.974349 6.558050 2.400587 4.831809 4.637222 4.932023 3.696610 3.203858 2.091437 1.768347 1.762582 0.000000 4.569696 3.287666 8.306013 7.450899 3.492953 2.156126 3.089959 4.054967 4.771883 2.743301 1.094685 3.396138 5.462722 6.313577 6.512065 6.597759 7.167223 7.671820 8.168991 8.401937 8.112484 7.821594 8.610320 8.050848 8.806865 8.540991 3.819680 3.675346 4.420886 5.031533 5.605348 5.130557 4.932098 3.163831 2.470595 3.723850 0.000000 5.489913 4.063452 8.279322 8.662216 3.112695 2.144555 3.537264 3.404671 4.216939 2.731974 1.095328 4.178954 6.487683 7.046998 7.662224 7.021427 7.940615 7.904673 8.731507 8.722392 7.972153 7.388767 8.615653 7.497522 8.695885 8.164627 4.356026 3.244669 3.331191 4.495392 5.124619 4.207273 4.593372 2.577397 2.992383 3.768015 1.767374 0.000000 4.280481 2.449297 7.010236 7.414055 2.814896 2.198390 2.877042 2.719114 4.283333 3.481101 1.086265 2.912457 5.040037 5.483482 6.339747 5.595316 6.260667 6.461344 7.047896 7.144823 6.933661 6.560143 7.655360 6.965956 7.993282 7.674856 3.908130 2.078704 3.090607 3.684339 4.921847 4.591340 4.816491 3.803307 3.716370 4.353586 1.760177 1.768547 0.000000 2.081222 2.446718 5.738315 3.130579 5.194191 5.118949 3.974200 5.339620 6.313218 6.199882 5.232262 2.582009 1.094025 2.154803 2.083230 3.349711 2.673383 4.504849 4.035867 4.787278 6.111932 6.740975 6.344940 7.520149 7.160773 7.710944 4.287518 4.782038 6.383855 5.385244 6.312221 7.254881 6.524634 7.155217 6.159513 6.412241 5.121580 6.309007 4.783862 0.000000 2.469972 3.470248 2.715246 4.369926 3.923364 4.887613 3.511198 3.862904 4.338228 6.005256 5.692901 2.938905 2.731618 2.153140 3.502796 1.081093 3.404516 2.156771 3.873883 3.407466 2.563130 3.279889 2.787668 4.017205 3.620660 4.161138 3.632962 3.975281 4.870227 3.211264 3.743518 5.263447 4.763549 6.790675 6.559360 5.850091 6.213810 6.551656 5.316907 3.661701 0.000000 4.075967 4.173157 5.246553 3.949238 6.931254 7.189850 6.022083 6.630007 7.977337 8.439148 7.205201 4.594703 2.709011 2.154173 3.221899 3.407304 1.084171 3.870702 2.157619 3.402528 6.121506 7.005723 6.483328 8.093609 7.641946 8.376948 6.398109 5.991395 7.625115 6.374192 7.718661 8.867459 8.373739 9.323739 8.524265 8.643602 7.248063 8.205848 6.502971 2.490250 4.297888 0.000000 5.826217 5.710214 4.491882 5.858560 8.014849 8.627933 7.500896 7.328512 8.909356 10.010162 8.656941 6.198797 4.665494 3.389280 5.223102 3.876921 2.151089 3.387784 1.084101 2.143329 5.749783 6.682032 6.335466 7.977889 7.687794 8.419971 7.954957 6.752147 8.185552 6.798523 8.429196 9.676274 9.500757 10.778115 10.298647 10.196198 8.940268 9.532459 7.808931 4.740806 4.957962 2.484641 0.000000 6.112893 6.125081 2.540123 6.745144 7.481194 8.477355 7.366764 6.635242 8.048824 9.851652 8.755355 6.390744 5.392389 3.866598 6.060116 3.398705 3.408915 2.143940 2.162756 1.083621 3.925874 4.823062 4.698432 6.164823 6.066965 6.693722 7.782162 6.353187 7.359898 5.816067 7.345920 8.694575 8.750260 10.502225 10.386716 9.913767 9.307048 9.505974 7.954795 5.852598 4.291513 4.308682 2.489475 0.000000 5.791073 5.607980 2.592270 8.087713 4.674253 6.116272 5.483327 3.732047 4.621399 7.266025 6.744978 5.471231 6.203000 5.272748 7.201278 4.010202 6.004479 3.543340 5.692684 4.553423 2.141020 1.083439 3.399896 2.168074 3.876444 3.409832 5.909234 4.197395 3.996877 2.675850 3.803979 4.851949 5.535297 7.560007 8.167527 7.226991 7.682353 7.120831 6.255334 6.867071 3.733108 7.025098 6.550371 4.686393 0.000000 5.093889 6.415420 2.649515 5.569527 6.297138 7.466276 6.121461 6.231953 6.097313 8.352843 8.471105 5.820448 5.132189 4.317894 5.221674 3.191973 5.114866 3.035956 5.003825 4.078518 2.147057 3.402076 1.083763 3.878907 2.165030 3.410193 5.923289 6.590218 7.033308 5.307386 5.143515 6.894926 6.388645 9.071661 9.007218 7.924221 9.050018 9.238903 8.161994 6.169212 2.947890 6.081125 5.917043 4.462632 4.281442 0.000000 6.591081 6.781813 4.530523 8.991952 4.645914 6.125661 5.709448 4.284263 3.802831 6.826295 7.109775 6.283448 7.413252 6.860527 8.225987 5.570840 7.885555 5.492432 7.816561 6.723518 3.383081 2.147904 3.879478 1.084189 3.399960 2.154403 5.838937 5.198207 4.276712 3.479880 2.903870 3.749790 4.517958 6.947462 7.862776 6.528450 8.086154 7.308221 6.985346 8.188753 4.855766 8.876067 8.771114 6.954063 2.496293 4.963064 0.000000 5.973514 7.455175 4.559434 6.795332 6.272797 7.469003 6.316437 6.577163 5.501034 7.967951 8.760410 6.579787 6.528517 6.144006 6.544227 5.002554 7.219227 5.171586 7.320528 6.403979 3.383135 3.877600 2.146314 3.399591 1.084371 2.155720 5.842212 7.267257 7.198515 5.754886 4.516991 6.170909 5.526285 8.565028 8.724926 7.286335 9.389526 9.382239 8.730550 7.599251 4.269230 8.136656 8.299825 6.800174 4.960775 2.491105 4.298127 0.000000 6.666524 7.615436 5.249530 8.433540 5.505526 6.831471 6.120683 5.745501 4.348100 7.203968 8.131696 6.789628 7.546144 7.209329 7.940444 5.955144 8.375001 6.102107 8.463677 7.437153 3.857668 3.401054 3.401685 2.153077 2.154271 1.084175 5.800356 6.678179 6.018101 5.008699 3.376197 4.619319 4.510512 7.505680 8.152606 6.557870 8.938104 8.487170 8.203353 8.500367 5.068194 9.333801 9.479471 7.776826 4.308685 4.307378 2.483250 2.483877 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:-.5932,-1.7405,1.0464;-1.3586,-2.034,-1.0574;2.928,1.3256,-1.0069;1.432,-3.433,3.0565;-2.7474,.7771,-.3963;-3.8207,-.2658,-.2234;-2.4568,-.4905,.4518;-2.054,.9551,-1.7357;-2.8019,2.0826,.3806;-4.9806,-.0117,.7289;-4.2559,-1.127,-1.398;-1.4733,-1.4866,.0175;.4886,-2.6364,.7445;1.5947,-1.9895,-.084;1.0021,-3.0747,2.0495;1.7174,-.6009,-.1207;2.4804,-2.8069,-.783;2.7453,-.0344,-.8727;3.5075,-2.2218,-1.5236;3.6462,-.8394,-1.5722;2.1883,2.2111,-.2255;1.2674,3.0327,-.8652;2.4279,2.3148,1.1423;.5689,3.9801,-.1164;1.7178,3.2585,1.8823;.7893,4.0925,1.2561;-2.4282,-.3137,1.5199;-1.9052,.0257,-2.2804;-2.6458,1.6279,-2.3656;-1.0724,1.4149,-1.588;-1.7945,2.4949,.4871;-3.4069,2.8172,-.1625;-3.2218,1.9723,1.3803;-5.7479,.5947,.2355;-5.4406,-.9626,1.0159;-4.6833,.4997,1.6443;-4.6458,-2.0841,-1.037;-5.066,-.6199,-1.9331;-3.4609,-1.342,-2.1063;.1071,-3.5182,.2214;1.0164,.0235,.4153;2.3692,-3.885,-.7532;4.2013,-2.8481,-2.0729;4.4342,-.3707,-2.1498;1.1097,2.9251,-1.9316;3.1551,1.6623,1.6113;-.1516,4.6244,-.6076;1.8963,3.3456,2.9483;.241,4.8263,1.836; 0.2243158 0.1837718 0.1283313 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= 1.09D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.55D-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 -1132.95528527805 -1132.95528527812 -0.000000000073 -1132.95528528 2 1.128027452223e+03 -7.275768162170e+03 2.695169056794e+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. PT1350S 2024-09-22T10:17:10.000 -19.18574 -19.17166 -19.12557 -14.33360 -10.31705 -10.28836 -10.24963 -10.24110 -10.23312 -10.20565 -10.19794 -10.19572 -10.18652 -10.18479 -10.18386 -10.18231 -10.18184 -10.18132 -10.18045 -10.17995 -10.17978 -10.17778 -10.15695 -10.15623 -10.15429 -10.15359 -1.12494 -1.08898 -1.03982 -0.93383 -0.88609 -0.87847 -0.86312 -0.81363 -0.77111 -0.75873 -0.75525 -0.75376 -0.73624 -0.71551 -0.70000 -0.67250 -0.65674 -0.64195 -0.62444 -0.61741 -0.59459 -0.57226 -0.56050 -0.53736 -0.51884 -0.51601 -0.51162 -0.49611 -0.48802 -0.48464 -0.48048 -0.47354 -0.46911 -0.45352 -0.44938 -0.44519 -0.43718 -0.43172 -0.41821 -0.41712 -0.41086 -0.40731 -0.39762 -0.39342 -0.39190 -0.38956 -0.38279 -0.38040 -0.37798 -0.37466 -0.37198 -0.36911 -0.36774 -0.36641 -0.36007 -0.35771 -0.35001 -0.33766 -0.32866 -0.32541 -0.29600 -0.28020 -0.27673 -0.26742 -0.26397 -0.25988 -0.23704 -0.03839 -0.02469 -0.02106 -0.01882 -0.01267 -0.00305 0.00341 0.01096 0.01445 0.01813 0.02075 0.02719 0.02995 0.03450 0.03630 0.03897 0.04368 0.04644 0.04811 0.05142 0.05398 0.06062 0.06211 0.06435 0.07067 0.07275 0.07559 0.07803 0.08353 0.08812 0.09023 0.09270 0.09416 0.09554 0.10249 0.10584 0.10673 0.10890 0.11092 0.11473 0.12127 0.12303 0.12556 0.12839 0.12911 0.13217 0.13377 0.13746 0.14159 0.14187 0.14539 0.14735 0.15073 0.15441 0.15580 0.15652 0.16020 0.16097 0.16348 0.16640 0.16882 0.16984 0.17317 0.17678 0.18024 0.18218 0.18637 0.18997 0.19197 0.19558 0.19787 0.19930 0.20061 0.20184 0.20428 0.20673 0.20844 0.21014 0.21057 0.21591 0.21684 0.21826 0.22114 0.22234 0.22405 0.22641 0.23081 0.23215 0.23311 0.23555 0.23872 0.24072 0.24199 0.24372 0.24407 0.24761 0.25196 0.25331 0.25502 0.25560 0.25912 0.26176 0.26256 0.26397 0.26912 0.27025 0.27244 0.27463 0.27594 0.27768 0.28547 0.28643 0.28906 0.29351 0.29423 0.29491 0.29859 0.30246 0.30671 0.30846 0.31464 0.31700 0.31861 0.31925 0.32329 0.32971 0.33203 0.33821 0.34075 0.34482 0.34915 0.35021 0.35400 0.35504 0.36009 0.36528 0.36875 0.37328 0.37567 0.37809 0.38640 0.38806 0.39211 0.39609 0.40398 0.40587 0.40843 0.41140 0.41955 0.42090 0.42604 0.44450 0.44734 0.45048 0.45739 0.46481 0.47995 0.48533 0.49509 0.50119 0.50650 0.51598 0.52228 0.52726 0.53257 0.53437 0.54069 0.54936 0.55220 0.55336 0.56282 0.56588 0.57120 0.57297 0.57641 0.58389 0.58853 0.58953 0.59437 0.59738 0.60079 0.60541 0.61093 0.61740 0.61977 0.62979 0.63495 0.63719 0.63972 0.64886 0.65171 0.65414 0.65731 0.66146 0.66393 0.66935 0.67468 0.67998 0.68359 0.68461 0.68700 0.69087 0.69564 0.69975 0.70070 0.70295 0.70707 0.70852 0.71396 0.71908 0.72185 0.72751 0.73008 0.73733 0.74099 0.74438 0.74635 0.75136 0.75359 0.75896 0.76151 0.76959 0.77173 0.77844 0.78314 0.78537 0.78775 0.79411 0.79702 0.79998 0.80724 0.81224 0.81482 0.81923 0.83047 0.83336 0.83673 0.84623 0.84932 0.85662 0.86009 0.86364 0.86784 0.87757 0.88154 0.88959 0.89458 0.90751 0.91081 0.91278 0.92706 0.94070 0.94776 0.94952 0.95464 0.96574 0.96914 0.97645 0.98256 0.99097 0.99740 1.00789 1.01576 1.02093 1.02540 1.03655 1.04057 1.04449 1.05505 1.05743 1.06699 1.07371 1.07924 1.08493 1.09011 1.10073 1.10636 1.11491 1.12497 1.13110 1.13768 1.14456 1.15181 1.16618 1.16893 1.17901 1.18628 1.19051 1.19832 1.21703 1.25015 1.27335 1.29070 1.29830 1.30403 1.30864 1.31813 1.32672 1.33475 1.33867 1.35439 1.36129 1.37309 1.38859 1.39724 1.40925 1.41488 1.42986 1.44806 1.45195 1.46381 1.47110 1.48159 1.48223 1.48834 1.49298 1.50155 1.50166 1.50852 1.51468 1.51974 1.52735 1.53312 1.53784 1.54374 1.54974 1.55103 1.56090 1.56613 1.57547 1.57665 1.57913 1.58373 1.58661 1.60131 1.61020 1.61163 1.62189 1.62505 1.62922 1.63545 1.64984 1.65317 1.65786 1.66422 1.67349 1.67457 1.67554 1.68372 1.68720 1.69348 1.69965 1.70516 1.71765 1.72456 1.73249 1.73558 1.74240 1.74363 1.74782 1.75723 1.76565 1.76812 1.76896 1.77975 1.78490 1.78729 1.79746 1.80623 1.81130 1.82343 1.83725 1.84131 1.84928 1.85730 1.87077 1.88216 1.89670 1.90796 1.91747 1.92294 1.92720 1.93106 1.93381 1.93574 1.93754 1.95080 1.95824 1.96116 1.96719 1.97098 1.97731 1.98299 1.98860 2.00102 2.00902 2.01197 2.02356 2.02391 2.03454 2.03887 2.04296 2.05885 2.07386 2.07754 2.08140 2.08979 2.09249 2.09989 2.11633 2.11997 2.12440 2.13427 2.15117 2.16930 2.17536 2.18558 2.20212 2.20845 2.21430 2.22838 2.23329 2.24276 2.27632 2.27884 2.29115 2.32739 2.33658 2.35033 2.36370 2.40171 2.41110 2.41915 2.42131 2.42590 2.43393 2.44207 2.45958 2.46586 2.48358 2.48871 2.49252 2.50284 2.51095 2.51425 2.53057 2.53320 2.55234 2.56143 2.56794 2.59362 2.59950 2.61165 2.62251 2.62532 2.63304 2.63783 2.64245 2.64545 2.65699 2.66686 2.67402 2.68685 2.69098 2.70192 2.71206 2.71558 2.72276 2.73179 2.73551 2.74045 2.74937 2.75225 2.75934 2.76185 2.76733 2.77640 2.77888 2.78279 2.79460 2.79663 2.80964 2.81430 2.81496 2.82090 2.82883 2.83749 2.84573 2.84944 2.86553 2.87213 2.88028 2.88526 2.89188 2.90026 2.90498 2.91631 2.92003 2.93497 2.93727 2.95228 2.95715 2.96685 2.97006 2.99285 3.00351 3.00651 3.05073 3.06020 3.06745 3.08665 3.09375 3.10492 3.11131 3.11611 3.12943 3.13281 3.14011 3.15460 3.16587 3.17159 3.18391 3.19369 3.20920 3.22533 3.23387 3.24903 3.31922 3.32744 3.33903 3.36026 3.36923 3.37703 3.38409 3.40909 3.43004 3.45703 3.51600 3.52371 3.54405 3.55566 3.60365 3.62270 3.62472 3.65872 3.67160 3.68304 3.71161 3.72207 3.73184 3.79174 3.80453 3.81798 3.83538 3.85608 3.86004 3.87567 3.89546 3.90425 3.97670 3.98848 4.01386 4.02692 4.03341 4.03700 4.08079 4.10276 4.14962 4.15144 4.17778 4.18527 4.19303 4.26626 4.27497 4.32981 4.34621 4.58560 4.59531 4.62523 4.83764 4.85757 5.12877 5.14486 5.16063 5.31260 5.42563 5.44577 5.66517 5.89134 5.90485 23.62196 23.63224 23.76229 23.79417 23.82071 23.86936 23.94055 23.95218 23.95659 23.96634 23.98293 23.98846 24.00414 24.00711 24.02299 24.07451 24.07608 24.09076 24.09761 24.18415 24.19394 24.35535 35.88091 49.93454 49.98475 50.03578 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 0.134459 -0.228492 0.003426 -0.340115 0.336743 0.589816 0.001115 -0.791555 -0.483099 -0.528480 -0.664092 -0.818113 0.958911 0.824423 -0.524342 0.999826 -0.133331 -1.593883 -0.317866 -0.559622 -0.292487 0.006942 -0.095536 -0.054688 -0.109711 -0.205141 0.192432 0.156930 0.164613 0.169451 0.187043 0.160849 0.148606 0.160988 0.158175 0.147172 0.158738 0.157511 0.153208 0.249904 0.202206 0.155832 0.167748 0.163348 0.169198 0.169427 0.167858 0.163932 0.159721 -0.00000 -3.3427 3.9441 -1.9033 5.5093 -146.3238 -153.3974 -167.7703 -6.6335 -9.5089 15.7585 9.5067 2.4331 -11.9398 -6.6335 -9.5089 15.7585 -46.7844 19.1392 -51.0905 -31.0714 -15.6802 -21.6942 -16.0317 79.9189 -45.4693 51.8999 -6074.4011 -4715.3039 -1811.9809 -75.0272 -111.1862 -90.7482 245.1220 -100.1652 243.8301 -1904.1276 -1293.8063 -1235.7940 104.8190 -128.1251 87.5864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-22T00:00:00.000 0 Wavefunction Fenpropathrin CONF102 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9552853 RMSD=3.940e-10 Dipole=1.7416069,-1.1072334,-0.6625235 Quadrupole=9.6858535,-2.3325082,-7.3533453,-1.3887854,10.5248198,-9.3924654 PG=C01 [X(C22H23N1O3)] 0 0.0682597982 2.0270860731 0.7894201814 0 0.682425114 2.3575560637 -1.3580338596 0 -2.2841051248 -2.1839019952 -0.8689206401 0 -2.381858581 3.1537932948 2.7217857465 0 2.9117018048 0.2164022222 -0.5131227889 0 3.5903863822 1.5605649662 -0.4678299332 0 2.2320953657 1.3948546882 0.2350803093 0 2.3039493368 -0.2972698579 -1.8066730697 0 3.3916682158 -0.9250979329 0.3686785231 0 4.7767512162 1.7817438958 0.4598734301 0 3.7148738319 2.4047312805 -1.7258767457 0 0.9758700806 1.9770749515 -0.2456525859 0 -1.2475933218 2.495245878 0.4524989545 0 -2.0902462314 1.4536880269 -0.2778826315 0 -1.8661969256 2.8623763259 1.7336578154 0 -1.7567512193 0.1023854901 -0.1928305053 0 -3.1978363419 1.8747874593 -1.0107480543 0 -2.5509102881 -0.8312518959 -0.8566100654 0 -3.9852261214 0.9249121607 -1.6615902754 0 -3.6688380051 -0.4268920883 -1.5883953263 0 -1.2919313528 -2.7085965497 -0.0430303527 0 -0.1590564662 -3.2447865877 -0.6440714647 0 -1.4753746141 -2.7583024498 1.3364897239 0 0.8139792726 -3.8441393197 0.1560316713 0 -0.4925894587 -3.3511445435 2.1271368125 0 0.6515996643 -3.8953291349 1.5402029369 0 2.2697621979 1.3168063065 1.3146003978 0 1.858258544 0.4807906015 -2.4220717869 0 3.0773613526 -0.7982969571 -2.3986229901 0 1.5252820475 -1.0330970639 -1.5852181237 0 2.5729634579 -1.6282550127 0.5460639323 0 4.1981869847 -1.4722423535 -0.1321437503 0 3.7602374297 -0.5944470516 1.3396366417 0 5.6955839096 1.4122858228 -0.0081750693 0 4.905853367 2.8521993878 0.6487353428 0 4.6676208932 1.2879514092 1.4253113814 0 3.7761744329 3.4651728411 -1.4612241973 0 4.6417782659 2.138696122 -2.2453156091 0 2.8881407497 2.2864341483 -2.4204910481 0 -1.1760526932 3.4011802109 -0.1566438468 0 -0.8874187463 -0.2112079978 0.3681353835 0 -3.4417643563 2.9291489342 -1.0759266099 0 -4.8483440537 1.2413311012 -2.2362039474 0 -4.2666256317 -1.1751243552 -2.0953803741 0 -0.0522113306 -3.1902466537 -1.7208490434 0 -2.3714100342 -2.3346360049 1.7748619196 0 1.7008929174 -4.2641231231 -0.3049063379 0 -0.6257899626 -3.3930909366 3.2024782299 0 1.4120617185 -4.3571896305 2.1597325617 Gaussian 16 22-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:.0683,2.0271,.7894;.6824,2.3576,-1.358;-2.2841,-2.1839,-.8689;-2.3819,3.1538,2.7218;2.9117,.2164,-.5131;3.5904,1.5606,-.4678;2.2321,1.3949,.2351;2.3039,-.2973,-1.8067;3.3917,-.9251,.3687;4.7768,1.7817,.4599;3.7149,2.4047,-1.7259;.9759,1.9771,-.2457;-1.2476,2.4952,.4525;-2.0902,1.4537,-.2779;-1.8662,2.8624,1.7337;-1.7568,.1024,-.1928;-3.1978,1.8748,-1.0107;-2.5509,-.8313,-.8566;-3.9852,.9249,-1.6616;-3.6688,-.4269,-1.5884;-1.2919,-2.7086,-.043;-.1591,-3.2448,-.6441;-1.4754,-2.7583,1.3365;.814,-3.8441,.156;-.4926,-3.3511,2.1271;.6516,-3.8953,1.5402;2.2698,1.3168,1.3146;1.8583,.4808,-2.4221;3.0774,-.7983,-2.3986;1.5253,-1.0331,-1.5852;2.573,-1.6283,.5461;4.1982,-1.4722,-.1321;3.7602,-.5944,1.3396;5.6956,1.4123,-.0082;4.9059,2.8522,.6487;4.6676,1.288,1.4253;3.7762,3.4652,-1.4612;4.6418,2.1387,-2.2453;2.8881,2.2864,-2.4205;-1.1761,3.4012,-.1566;-.8874,-.2112,.3681;-3.4418,2.9291,-1.0759;-4.8483,1.2413,-2.2362;-4.2666,-1.1751,-2.0954;-.0522,-3.1902,-1.7208;-2.3714,-2.3346,1.7749;1.7009,-4.2641,-.3049;-.6258,-3.3931,3.2025;1.4121,-4.3572,2.1597; 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 CONF102 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 2319.6696704609 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 -0.0559497411 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.257868 0.000000 5.100601 5.446501 0.000000 3.317618 5.164180 6.433795 0.000000 3.613912 3.204386 5.734498 6.864013 0.000000 3.768779 3.143867 6.977934 6.955554 1.506465 0.000000 2.321464 2.422041 5.867059 5.528665 1.552554 1.538342 0.000000 4.140125 3.143043 5.048664 7.373844 1.518715 2.626589 2.652773 0.000000 4.465138 4.593185 5.943958 7.450374 1.520185 2.630163 2.597044 2.511863 0.000000 4.726382 4.516620 8.206566 7.631806 2.622103 1.522174 2.583697 3.946426 3.042000 0.000000 4.446024 3.055042 7.601163 7.583729 2.627668 1.520130 2.657788 3.049270 3.947073 2.508625 0.000000 1.377546 1.211721 5.322559 4.633001 2.630390 2.656791 1.465669 3.061572 3.825714 3.870739 3.142626 0.000000 1.436718 2.649898 4.971411 2.621050 4.839968 5.012652 3.656004 5.051283 5.764419 6.066454 5.420295 2.387406 0.000000 2.475292 3.109889 3.690389 3.460261 5.158071 5.684812 4.353071 4.971117 6.010661 6.914301 6.058101 3.110634 1.525898 0.000000 2.308986 4.038425 5.693240 1.152054 5.905719 6.026240 4.603841 6.317233 6.622181 6.849748 6.582262 3.574741 1.469293 2.465947 0.000000 2.828419 3.520380 2.441784 4.265775 4.680816 5.549215 4.214793 4.387881 5.279890 6.777383 6.131045 3.314283 2.530113 1.394443 3.367623 0.000000 3.732450 3.925570 4.162689 4.029080 6.350144 6.817145 5.591653 5.968331 7.291347 8.109589 6.969778 4.244486 2.515851 1.393260 3.206300 2.426340 0.000000 4.211836 4.568849 1.378767 5.358552 5.572764 6.602080 5.387437 4.975683 6.068309 7.890215 7.105439 4.549522 3.804995 2.401684 4.563026 1.393905 2.786561 0.000000 4.863434 4.891992 3.631372 5.172300 7.027701 7.695390 6.517154 6.408471 7.871664 9.055773 7.841271 5.265397 3.798678 2.405244 4.446545 2.792831 1.394934 2.406110 0.000000 5.063785 5.171045 2.349939 5.749373 6.698772 7.609336 6.439320 5.978180 7.343643 8.966686 7.909247 5.399567 4.308894 2.783160 5.010473 2.425657 2.419349 1.395987 1.390264 0.000000 4.996977 5.594034 1.393488 6.572653 5.142678 6.499479 5.416126 4.674964 5.028566 7.566041 7.351611 5.209558 5.227570 4.244653 5.875554 2.853089 5.057308 2.402366 4.803744 3.639233 0.000000 5.468017 5.709998 2.385763 7.563840 4.628880 6.097605 5.293089 4.013215 4.360535 7.130701 6.935034 5.358604 5.944355 5.093059 6.772397 3.736283 5.964786 3.404598 5.749896 4.599005 1.390020 0.000000 5.057869 6.171593 2.418226 6.139514 5.613945 6.897110 5.675134 5.497221 5.290123 7.776217 7.935596 5.561976 5.332269 4.552486 5.648231 3.255999 5.471921 3.111268 5.371583 4.336094 1.392551 2.427341 0.000000 5.952190 6.385196 3.661290 8.109719 4.619113 6.108066 5.428108 4.318854 3.900064 6.888138 7.141789 5.837302 6.672764 6.057209 7.392537 4.722861 7.082525 4.628760 7.005710 5.900530 2.400821 1.395058 2.795293 0.000000 5.570404 6.790901 3.680807 6.799791 5.593528 6.894159 5.790362 5.711536 4.905643 7.542696 8.104231 6.014684 6.128191 5.605626 6.375693 4.348244 6.668961 4.414667 6.696090 5.696050 2.400300 2.793233 1.393718 2.415662 0.000000 5.998247 6.891974 4.165480 7.764543 5.121576 6.514249 5.673390 5.184387 4.207460 7.100222 7.729275 6.146508 6.754960 6.279740 7.214105 4.978482 7.390518 5.038785 7.415279 6.362732 2.773495 2.418972 2.420403 1.394603 1.396351 0.000000 2.372114 3.278075 6.144952 5.195408 2.227902 2.231709 1.082993 3.514080 2.679473 2.689186 3.537857 2.131783 3.808376 4.643750 4.435150 4.467659 5.967681 5.706767 6.938024 6.836289 5.543707 5.526634 5.534712 5.486068 5.484575 5.462207 0.000000 3.988584 2.457033 5.164498 7.182117 2.196299 2.825817 2.834735 1.087536 3.480827 4.302986 2.762835 2.784650 4.686950 4.597256 6.067422 4.263919 5.431313 4.859310 5.909475 5.662835 5.075010 4.594646 5.977593 5.142194 6.395742 6.025452 3.851101 0.000000 5.215467 4.096090 5.745016 8.464082 2.147596 3.091179 3.529983 1.095262 2.787979 4.208983 3.334426 4.093194 6.138530 6.022719 7.410468 5.389378 6.960581 5.835780 7.307038 6.804823 5.318720 4.420199 6.206456 4.574529 6.304291 5.566891 4.349012 1.767152 0.000000 4.138423 3.501221 4.043373 7.165618 2.152393 3.498613 3.115770 1.093987 2.704214 4.762119 4.078328 3.340273 4.928522 4.578785 6.139363 3.741631 5.576169 4.145715 5.848533 5.229376 3.622476 2.935017 4.529531 3.382286 4.819412 4.327118 3.805949 1.761549 1.767967 0.000000 4.437824 4.804832 5.089405 7.221635 2.153922 3.497385 3.058119 2.716480 1.093697 4.061059 4.767667 4.021931 5.622159 5.650025 6.425130 4.720965 6.927994 5.371852 7.375788 6.705168 4.056055 3.390211 4.276777 2.855923 3.855613 3.133620 3.058752 3.710621 3.100714 2.448308 0.000000 5.490982 5.341418 6.562729 8.534759 2.156782 3.111274 3.495800 2.787964 1.095747 3.357625 4.219538 4.721652 6.763083 6.937341 7.684197 6.159905 8.165520 6.818067 8.663360 8.068674 5.628313 4.731760 6.000011 4.142681 5.535161 4.609379 3.686554 3.812266 2.616750 3.073873 1.767953 0.000000 4.561346 5.046254 6.628587 7.327004 2.193218 2.817776 2.740909 3.479706 1.089923 2.730122 4.288881 4.108354 5.950763 6.406199 6.615258 5.768119 7.748304 6.686566 8.444408 7.987027 5.648522 5.130328 5.665149 4.543331 5.128945 4.538687 2.423847 4.350185 3.805583 3.707049 1.762991 1.768746 0.000000 5.716722 5.277065 8.794822 8.702334 3.071662 2.159890 3.472064 4.202423 3.303545 1.095364 2.803330 4.759315 7.042211 7.790610 7.894129 7.568833 8.961695 8.588246 9.833077 9.673266 8.112229 7.507963 8.403843 7.175447 8.095883 7.483985 3.673569 4.628136 4.178039 5.085114 4.393498 3.252394 3.096634 0.000000 4.909472 4.702036 8.908485 7.582825 3.503424 2.155340 3.073100 4.766350 4.079113 1.094628 2.693964 4.124384 6.166914 7.194433 6.858413 7.256722 8.329406 8.452053 9.386338 9.448943 8.355449 8.031058 8.524717 7.863024 8.355258 8.026365 3.122465 4.933687 5.094693 5.613763 5.052464 4.450995 3.697182 1.768773 0.000000 4.701574 4.977233 8.102084 7.406576 2.826481 2.195162 2.712907 4.306459 2.764438 1.089867 3.476336 4.110479 6.115037 6.971162 6.727902 6.730268 8.254949 7.861640 9.194157 9.028824 7.324253 6.937209 7.356389 6.542169 6.974349 6.558050 2.400587 4.831809 4.637222 4.932023 3.696610 3.203858 2.091437 1.768347 1.762582 0.000000 4.569696 3.287666 8.306013 7.450899 3.492953 2.156126 3.089959 4.054967 4.771883 2.743301 1.094685 3.396138 5.462722 6.313577 6.512065 6.597759 7.167223 7.671820 8.168991 8.401937 8.112484 7.821594 8.610320 8.050848 8.806865 8.540991 3.819680 3.675346 4.420886 5.031533 5.605348 5.130557 4.932098 3.163831 2.470595 3.723850 0.000000 5.489913 4.063452 8.279322 8.662216 3.112695 2.144555 3.537264 3.404671 4.216939 2.731974 1.095328 4.178954 6.487683 7.046998 7.662224 7.021427 7.940615 7.904673 8.731507 8.722392 7.972153 7.388767 8.615653 7.497522 8.695885 8.164627 4.356026 3.244669 3.331191 4.495392 5.124619 4.207273 4.593372 2.577397 2.992383 3.768015 1.767374 0.000000 4.280481 2.449297 7.010236 7.414055 2.814896 2.198390 2.877042 2.719114 4.283333 3.481101 1.086265 2.912457 5.040037 5.483482 6.339747 5.595316 6.260667 6.461344 7.047896 7.144823 6.933661 6.560143 7.655360 6.965956 7.993282 7.674856 3.908130 2.078704 3.090607 3.684339 4.921847 4.591340 4.816491 3.803307 3.716370 4.353586 1.760177 1.768547 0.000000 2.081222 2.446718 5.738315 3.130579 5.194191 5.118949 3.974200 5.339620 6.313218 6.199882 5.232262 2.582009 1.094025 2.154803 2.083230 3.349711 2.673383 4.504849 4.035867 4.787278 6.111932 6.740975 6.344940 7.520149 7.160773 7.710944 4.287518 4.782038 6.383855 5.385244 6.312221 7.254881 6.524634 7.155217 6.159513 6.412241 5.121580 6.309007 4.783862 0.000000 2.469972 3.470248 2.715246 4.369926 3.923364 4.887613 3.511198 3.862904 4.338228 6.005256 5.692901 2.938905 2.731618 2.153140 3.502796 1.081093 3.404516 2.156771 3.873883 3.407466 2.563130 3.279889 2.787668 4.017205 3.620660 4.161138 3.632962 3.975281 4.870227 3.211264 3.743518 5.263447 4.763549 6.790675 6.559360 5.850091 6.213810 6.551656 5.316907 3.661701 0.000000 4.075967 4.173157 5.246553 3.949238 6.931254 7.189850 6.022083 6.630007 7.977337 8.439148 7.205201 4.594703 2.709011 2.154173 3.221899 3.407304 1.084171 3.870702 2.157619 3.402528 6.121506 7.005723 6.483328 8.093609 7.641946 8.376948 6.398109 5.991395 7.625115 6.374192 7.718661 8.867459 8.373739 9.323739 8.524265 8.643602 7.248063 8.205848 6.502971 2.490250 4.297888 0.000000 5.826217 5.710214 4.491882 5.858560 8.014849 8.627933 7.500896 7.328512 8.909356 10.010162 8.656941 6.198797 4.665494 3.389280 5.223102 3.876921 2.151089 3.387784 1.084101 2.143329 5.749783 6.682032 6.335466 7.977889 7.687794 8.419971 7.954957 6.752147 8.185552 6.798523 8.429196 9.676274 9.500757 10.778115 10.298647 10.196198 8.940268 9.532459 7.808931 4.740806 4.957962 2.484641 0.000000 6.112893 6.125081 2.540123 6.745144 7.481194 8.477355 7.366764 6.635242 8.048824 9.851652 8.755355 6.390744 5.392389 3.866598 6.060116 3.398705 3.408915 2.143940 2.162756 1.083621 3.925874 4.823062 4.698432 6.164823 6.066965 6.693722 7.782162 6.353187 7.359898 5.816067 7.345920 8.694575 8.750260 10.502225 10.386716 9.913767 9.307048 9.505974 7.954795 5.852598 4.291513 4.308682 2.489475 0.000000 5.791073 5.607980 2.592270 8.087713 4.674253 6.116272 5.483327 3.732047 4.621399 7.266025 6.744978 5.471231 6.203000 5.272748 7.201278 4.010202 6.004479 3.543340 5.692684 4.553423 2.141020 1.083439 3.399896 2.168074 3.876444 3.409832 5.909234 4.197395 3.996877 2.675850 3.803979 4.851949 5.535297 7.560007 8.167527 7.226991 7.682353 7.120831 6.255334 6.867071 3.733108 7.025098 6.550371 4.686393 0.000000 5.093889 6.415420 2.649515 5.569527 6.297138 7.466276 6.121461 6.231953 6.097313 8.352843 8.471105 5.820448 5.132189 4.317894 5.221674 3.191973 5.114866 3.035956 5.003825 4.078518 2.147057 3.402076 1.083763 3.878907 2.165030 3.410193 5.923289 6.590218 7.033308 5.307386 5.143515 6.894926 6.388645 9.071661 9.007218 7.924221 9.050018 9.238903 8.161994 6.169212 2.947890 6.081125 5.917043 4.462632 4.281442 0.000000 6.591081 6.781813 4.530523 8.991952 4.645914 6.125661 5.709448 4.284263 3.802831 6.826295 7.109775 6.283448 7.413252 6.860527 8.225987 5.570840 7.885555 5.492432 7.816561 6.723518 3.383081 2.147904 3.879478 1.084189 3.399960 2.154403 5.838937 5.198207 4.276712 3.479880 2.903870 3.749790 4.517958 6.947462 7.862776 6.528450 8.086154 7.308221 6.985346 8.188753 4.855766 8.876067 8.771114 6.954063 2.496293 4.963064 0.000000 5.973514 7.455175 4.559434 6.795332 6.272797 7.469003 6.316437 6.577163 5.501034 7.967951 8.760410 6.579787 6.528517 6.144006 6.544227 5.002554 7.219227 5.171586 7.320528 6.403979 3.383135 3.877600 2.146314 3.399591 1.084371 2.155720 5.842212 7.267257 7.198515 5.754886 4.516991 6.170909 5.526285 8.565028 8.724926 7.286335 9.389526 9.382239 8.730550 7.599251 4.269230 8.136656 8.299825 6.800174 4.960775 2.491105 4.298127 0.000000 6.666524 7.615436 5.249530 8.433540 5.505526 6.831471 6.120683 5.745501 4.348100 7.203968 8.131696 6.789628 7.546144 7.209329 7.940444 5.955144 8.375001 6.102107 8.463677 7.437153 3.857668 3.401054 3.401685 2.153077 2.154271 1.084175 5.800356 6.678179 6.018101 5.008699 3.376197 4.619319 4.510512 7.505680 8.152606 6.557870 8.938104 8.487170 8.203353 8.500367 5.068194 9.333801 9.479471 7.776826 4.308685 4.307378 2.483250 2.483877 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:-.5932,-1.7405,1.0464;-1.3586,-2.034,-1.0574;2.928,1.3256,-1.0069;1.432,-3.433,3.0565;-2.7474,.7771,-.3963;-3.8207,-.2658,-.2234;-2.4568,-.4905,.4518;-2.054,.9551,-1.7357;-2.8019,2.0826,.3806;-4.9806,-.0117,.7289;-4.2559,-1.127,-1.398;-1.4733,-1.4866,.0175;.4886,-2.6364,.7445;1.5947,-1.9895,-.084;1.0021,-3.0747,2.0495;1.7174,-.6009,-.1207;2.4804,-2.8069,-.783;2.7453,-.0344,-.8727;3.5075,-2.2218,-1.5236;3.6462,-.8394,-1.5722;2.1883,2.2111,-.2255;1.2674,3.0327,-.8652;2.4279,2.3148,1.1423;.5689,3.9801,-.1164;1.7178,3.2585,1.8823;.7893,4.0925,1.2561;-2.4282,-.3137,1.5199;-1.9052,.0257,-2.2804;-2.6458,1.6279,-2.3656;-1.0724,1.4149,-1.588;-1.7945,2.4949,.4871;-3.4069,2.8172,-.1625;-3.2218,1.9723,1.3803;-5.7479,.5947,.2355;-5.4406,-.9626,1.0159;-4.6833,.4997,1.6443;-4.6458,-2.0841,-1.037;-5.066,-.6199,-1.9331;-3.4609,-1.342,-2.1063;.1071,-3.5182,.2214;1.0164,.0235,.4153;2.3692,-3.885,-.7532;4.2013,-2.8481,-2.0729;4.4342,-.3707,-2.1498;1.1097,2.9251,-1.9316;3.1551,1.6623,1.6113;-.1516,4.6244,-.6076;1.8963,3.3456,2.9483;.241,4.8263,1.836; 0.2243158 0.1837718 0.1283313 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= 1.09D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.55D-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 -1132.95528527805 -1132.95528528 1 1.128027452202e+03 -7.275768161519e+03 2.695169056164e+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 4.6852 264.63 0.0602 0.000 91 95 -0.11095 93 94 0.66904 -1132.78310644 2 Singlet-A 5.0611 244.97 0.0841 0.000 92 94 0.16921 92 96 -0.10255 93 95 0.52438 93 96 -0.34378 93 98 -0.10758 3 Singlet-A 5.1524 240.63 0.0786 0.000 90 95 0.12618 91 98 -0.10994 92 94 -0.13171 93 95 0.39369 93 96 0.46484 93 97 0.21747 4 Singlet-A 5.2956 234.13 0.0007 0.000 93 95 -0.16291 93 96 -0.16106 93 97 0.64921 5 Singlet-A 5.3427 232.06 0.0350 0.000 92 94 0.56364 92 96 -0.15192 93 96 0.32123 6 Singlet-A 5.4705 226.64 0.0202 0.000 90 94 -0.24844 91 94 0.12876 92 94 0.10885 92 95 0.10143 92 96 0.11587 93 98 0.57774 7 Singlet-A 5.5540 223.23 0.0198 0.000 91 94 -0.33228 91 95 0.27871 92 94 0.22038 92 95 -0.15437 92 96 0.36901 92 97 0.12954 93 98 -0.12844 8 Singlet-A 5.6390 219.87 0.0717 0.000 91 94 0.51425 91 95 0.15013 92 96 0.15121 93 98 -0.19398 93 99 -0.28918 93 100 -0.11647 9 Singlet-A 5.6543 219.27 0.0274 0.000 90 94 0.47160 91 94 0.20652 92 94 0.16760 92 95 0.14860 92 96 0.12883 92 97 0.10973 93 99 0.28692 93 100 0.11869 10 Singlet-A 5.7255 216.55 0.0180 0.000 87 95 -0.15528 87 96 -0.12922 87 97 0.31647 87 98 0.11125 90 94 -0.12142 90 95 0.20720 90 96 0.11916 90 97 -0.20583 92 95 -0.11302 93 99 0.34492 PT44909.800S 2024-09-22T11:51:02.000 -19.18574 -19.17166 -19.12557 -14.33360 -10.31705 -10.28836 -10.24963 -10.24110 -10.23312 -10.20565 -10.19794 -10.19572 -10.18652 -10.18479 -10.18386 -10.18231 -10.18184 -10.18132 -10.18045 -10.17995 -10.17978 -10.17778 -10.15695 -10.15623 -10.15429 -10.15359 -1.12494 -1.08898 -1.03982 -0.93383 -0.88609 -0.87847 -0.86312 -0.81363 -0.77111 -0.75873 -0.75525 -0.75376 -0.73624 -0.71551 -0.70000 -0.67250 -0.65674 -0.64195 -0.62444 -0.61741 -0.59459 -0.57226 -0.56050 -0.53736 -0.51884 -0.51601 -0.51162 -0.49611 -0.48802 -0.48464 -0.48048 -0.47354 -0.46911 -0.45352 -0.44938 -0.44519 -0.43718 -0.43172 -0.41821 -0.41712 -0.41086 -0.40731 -0.39762 -0.39342 -0.39190 -0.38956 -0.38279 -0.38040 -0.37798 -0.37466 -0.37198 -0.36911 -0.36774 -0.36641 -0.36007 -0.35771 -0.35001 -0.33766 -0.32866 -0.32541 -0.29600 -0.28020 -0.27673 -0.26742 -0.26397 -0.25988 -0.23704 -0.03839 -0.02469 -0.02106 -0.01882 -0.01267 -0.00305 0.00341 0.01096 0.01445 0.01813 0.02075 0.02719 0.02995 0.03450 0.03630 0.03897 0.04368 0.04644 0.04811 0.05142 0.05398 0.06062 0.06211 0.06435 0.07067 0.07275 0.07559 0.07803 0.08353 0.08812 0.09023 0.09270 0.09416 0.09554 0.10249 0.10584 0.10673 0.10890 0.11092 0.11473 0.12127 0.12303 0.12556 0.12839 0.12911 0.13217 0.13377 0.13746 0.14159 0.14187 0.14539 0.14735 0.15073 0.15441 0.15580 0.15652 0.16020 0.16097 0.16348 0.16640 0.16882 0.16984 0.17317 0.17678 0.18024 0.18218 0.18637 0.18997 0.19197 0.19558 0.19787 0.19930 0.20061 0.20184 0.20428 0.20673 0.20844 0.21014 0.21057 0.21591 0.21684 0.21826 0.22114 0.22234 0.22405 0.22641 0.23081 0.23215 0.23311 0.23555 0.23872 0.24072 0.24199 0.24372 0.24407 0.24761 0.25196 0.25331 0.25502 0.25560 0.25912 0.26176 0.26256 0.26397 0.26912 0.27025 0.27244 0.27463 0.27594 0.27768 0.28547 0.28643 0.28906 0.29351 0.29423 0.29491 0.29859 0.30246 0.30671 0.30846 0.31464 0.31700 0.31861 0.31925 0.32329 0.32971 0.33203 0.33821 0.34075 0.34482 0.34915 0.35021 0.35400 0.35504 0.36009 0.36528 0.36875 0.37328 0.37567 0.37809 0.38640 0.38806 0.39211 0.39609 0.40398 0.40587 0.40843 0.41140 0.41955 0.42090 0.42604 0.44450 0.44734 0.45048 0.45739 0.46481 0.47995 0.48533 0.49509 0.50119 0.50650 0.51598 0.52228 0.52726 0.53257 0.53437 0.54069 0.54936 0.55220 0.55336 0.56282 0.56588 0.57120 0.57297 0.57641 0.58389 0.58853 0.58953 0.59437 0.59738 0.60079 0.60541 0.61093 0.61740 0.61977 0.62979 0.63495 0.63719 0.63972 0.64886 0.65171 0.65414 0.65731 0.66146 0.66393 0.66935 0.67468 0.67998 0.68359 0.68461 0.68700 0.69087 0.69564 0.69975 0.70070 0.70295 0.70707 0.70852 0.71396 0.71908 0.72185 0.72751 0.73008 0.73733 0.74099 0.74438 0.74635 0.75136 0.75359 0.75896 0.76151 0.76959 0.77173 0.77844 0.78314 0.78537 0.78775 0.79411 0.79702 0.79998 0.80724 0.81224 0.81482 0.81923 0.83047 0.83336 0.83673 0.84623 0.84932 0.85662 0.86009 0.86364 0.86784 0.87757 0.88154 0.88959 0.89458 0.90751 0.91081 0.91278 0.92706 0.94070 0.94776 0.94952 0.95464 0.96574 0.96914 0.97645 0.98256 0.99097 0.99740 1.00789 1.01576 1.02093 1.02540 1.03655 1.04057 1.04449 1.05505 1.05743 1.06699 1.07371 1.07924 1.08493 1.09011 1.10073 1.10636 1.11491 1.12497 1.13110 1.13768 1.14456 1.15181 1.16618 1.16893 1.17901 1.18628 1.19051 1.19832 1.21703 1.25015 1.27335 1.29070 1.29830 1.30403 1.30864 1.31813 1.32672 1.33475 1.33867 1.35439 1.36129 1.37309 1.38859 1.39724 1.40925 1.41488 1.42986 1.44806 1.45195 1.46381 1.47110 1.48159 1.48223 1.48834 1.49298 1.50155 1.50166 1.50852 1.51468 1.51974 1.52735 1.53312 1.53784 1.54374 1.54974 1.55103 1.56090 1.56613 1.57547 1.57665 1.57913 1.58373 1.58661 1.60131 1.61020 1.61163 1.62189 1.62505 1.62922 1.63545 1.64984 1.65317 1.65786 1.66422 1.67349 1.67457 1.67554 1.68372 1.68720 1.69348 1.69965 1.70516 1.71765 1.72456 1.73249 1.73558 1.74240 1.74363 1.74782 1.75723 1.76565 1.76812 1.76896 1.77975 1.78490 1.78729 1.79746 1.80623 1.81130 1.82343 1.83725 1.84131 1.84928 1.85730 1.87077 1.88216 1.89670 1.90796 1.91747 1.92294 1.92720 1.93106 1.93381 1.93574 1.93754 1.95080 1.95824 1.96116 1.96719 1.97098 1.97731 1.98299 1.98860 2.00102 2.00902 2.01197 2.02356 2.02391 2.03454 2.03887 2.04296 2.05885 2.07386 2.07754 2.08140 2.08979 2.09249 2.09989 2.11633 2.11997 2.12440 2.13427 2.15117 2.16930 2.17536 2.18558 2.20212 2.20845 2.21430 2.22838 2.23329 2.24276 2.27632 2.27884 2.29115 2.32739 2.33658 2.35033 2.36370 2.40171 2.41110 2.41915 2.42131 2.42590 2.43393 2.44207 2.45958 2.46586 2.48358 2.48871 2.49252 2.50284 2.51095 2.51425 2.53057 2.53320 2.55234 2.56143 2.56794 2.59362 2.59950 2.61165 2.62251 2.62532 2.63304 2.63783 2.64245 2.64545 2.65699 2.66686 2.67402 2.68685 2.69098 2.70192 2.71206 2.71558 2.72276 2.73179 2.73551 2.74045 2.74937 2.75225 2.75934 2.76185 2.76733 2.77640 2.77888 2.78279 2.79460 2.79663 2.80964 2.81430 2.81496 2.82090 2.82883 2.83749 2.84573 2.84944 2.86553 2.87213 2.88028 2.88526 2.89188 2.90026 2.90498 2.91631 2.92003 2.93497 2.93727 2.95228 2.95715 2.96685 2.97006 2.99285 3.00351 3.00651 3.05073 3.06020 3.06745 3.08665 3.09375 3.10492 3.11131 3.11611 3.12943 3.13281 3.14011 3.15460 3.16587 3.17159 3.18391 3.19369 3.20920 3.22533 3.23387 3.24903 3.31922 3.32744 3.33903 3.36026 3.36923 3.37703 3.38409 3.40909 3.43004 3.45703 3.51600 3.52371 3.54405 3.55566 3.60365 3.62270 3.62472 3.65872 3.67160 3.68304 3.71161 3.72207 3.73184 3.79174 3.80453 3.81798 3.83538 3.85608 3.86004 3.87567 3.89546 3.90425 3.97670 3.98848 4.01386 4.02692 4.03341 4.03700 4.08079 4.10276 4.14962 4.15144 4.17778 4.18527 4.19303 4.26626 4.27497 4.32981 4.34621 4.58560 4.59531 4.62523 4.83764 4.85757 5.12877 5.14486 5.16063 5.31260 5.42563 5.44577 5.66517 5.89134 5.90485 23.62196 23.63224 23.76229 23.79417 23.82071 23.86936 23.94055 23.95218 23.95659 23.96634 23.98293 23.98846 24.00414 24.00711 24.02299 24.07451 24.07608 24.09076 24.09761 24.18415 24.19394 24.35535 35.88091 49.93454 49.98475 50.03578 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 0.134459 -0.228492 0.003426 -0.340115 0.336743 0.589816 0.001115 -0.791555 -0.483099 -0.528480 -0.664092 -0.818113 0.958911 0.824423 -0.524342 0.999827 -0.133331 -1.593884 -0.317866 -0.559622 -0.292487 0.006942 -0.095536 -0.054688 -0.109711 -0.205141 0.192432 0.156930 0.164613 0.169451 0.187043 0.160849 0.148606 0.160988 0.158175 0.147172 0.158738 0.157511 0.153208 0.249904 0.202206 0.155832 0.167748 0.163348 0.169198 0.169427 0.167858 0.163932 0.159721 -0.00000 -3.3427 3.9441 -1.9033 5.5093 -146.3238 -153.3974 -167.7703 -6.6335 -9.5089 15.7585 9.5067 2.4331 -11.9398 -6.6335 -9.5089 15.7585 -46.7844 19.1392 -51.0905 -31.0714 -15.6802 -21.6942 -16.0317 79.9189 -45.4693 51.8999 -6074.4010 -4715.3039 -1811.9809 -75.0272 -111.1862 -90.7482 245.1219 -100.1652 243.8301 -1904.1276 -1293.8062 -1235.7940 104.8190 -128.1251 87.5864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-22T00:00:00.000 0 Electronic spectrum Fenpropathrin CONF102 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9552853 RMSD=4.390e-09 PG=C01 [X(C22H23N1O3)] 0 0.0682597982 2.0270860731 0.7894201814 0 0.682425114 2.3575560637 -1.3580338596 0 -2.2841051248 -2.1839019952 -0.8689206401 0 -2.381858581 3.1537932948 2.7217857465 0 2.9117018048 0.2164022222 -0.5131227889 0 3.5903863822 1.5605649662 -0.4678299332 0 2.2320953657 1.3948546882 0.2350803093 0 2.3039493368 -0.2972698579 -1.8066730697 0 3.3916682158 -0.9250979329 0.3686785231 0 4.7767512162 1.7817438958 0.4598734301 0 3.7148738319 2.4047312805 -1.7258767457 0 0.9758700806 1.9770749515 -0.2456525859 0 -1.2475933218 2.495245878 0.4524989545 0 -2.0902462314 1.4536880269 -0.2778826315 0 -1.8661969256 2.8623763259 1.7336578154 0 -1.7567512193 0.1023854901 -0.1928305053 0 -3.1978363419 1.8747874593 -1.0107480543 0 -2.5509102881 -0.8312518959 -0.8566100654 0 -3.9852261214 0.9249121607 -1.6615902754 0 -3.6688380051 -0.4268920883 -1.5883953263 0 -1.2919313528 -2.7085965497 -0.0430303527 0 -0.1590564662 -3.2447865877 -0.6440714647 0 -1.4753746141 -2.7583024498 1.3364897239 0 0.8139792726 -3.8441393197 0.1560316713 0 -0.4925894587 -3.3511445435 2.1271368125 0 0.6515996643 -3.8953291349 1.5402029369 0 2.2697621979 1.3168063065 1.3146003978 0 1.858258544 0.4807906015 -2.4220717869 0 3.0773613526 -0.7982969571 -2.3986229901 0 1.5252820475 -1.0330970639 -1.5852181237 0 2.5729634579 -1.6282550127 0.5460639323 0 4.1981869847 -1.4722423535 -0.1321437503 0 3.7602374297 -0.5944470516 1.3396366417 0 5.6955839096 1.4122858228 -0.0081750693 0 4.905853367 2.8521993878 0.6487353428 0 4.6676208932 1.2879514092 1.4253113814 0 3.7761744329 3.4651728411 -1.4612241973 0 4.6417782659 2.138696122 -2.2453156091 0 2.8881407497 2.2864341483 -2.4204910481 0 -1.1760526932 3.4011802109 -0.1566438468 0 -0.8874187463 -0.2112079978 0.3681353835 0 -3.4417643563 2.9291489342 -1.0759266099 0 -4.8483440537 1.2413311012 -2.2362039474 0 -4.2666256317 -1.1751243552 -2.0953803741 0 -0.0522113306 -3.1902466537 -1.7208490434 0 -2.3714100342 -2.3346360049 1.7748619196 0 1.7008929174 -4.2641231231 -0.3049063379 0 -0.6257899626 -3.3930909366 3.2024782299 0 1.4120617185 -4.3571896305 2.1597325617 Gaussian 16 22-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:.0683,2.0271,.7894;.6824,2.3576,-1.358;-2.2841,-2.1839,-.8689;-2.3819,3.1538,2.7218;2.9117,.2164,-.5131;3.5904,1.5606,-.4678;2.2321,1.3949,.2351;2.3039,-.2973,-1.8067;3.3917,-.9251,.3687;4.7768,1.7817,.4599;3.7149,2.4047,-1.7259;.9759,1.9771,-.2457;-1.2476,2.4952,.4525;-2.0902,1.4537,-.2779;-1.8662,2.8624,1.7337;-1.7568,.1024,-.1928;-3.1978,1.8748,-1.0107;-2.5509,-.8313,-.8566;-3.9852,.9249,-1.6616;-3.6688,-.4269,-1.5884;-1.2919,-2.7086,-.043;-.1591,-3.2448,-.6441;-1.4754,-2.7583,1.3365;.814,-3.8441,.156;-.4926,-3.3511,2.1271;.6516,-3.8953,1.5402;2.2698,1.3168,1.3146;1.8583,.4808,-2.4221;3.0774,-.7983,-2.3986;1.5253,-1.0331,-1.5852;2.573,-1.6283,.5461;4.1982,-1.4722,-.1321;3.7602,-.5944,1.3396;5.6956,1.4123,-.0082;4.9059,2.8522,.6487;4.6676,1.288,1.4253;3.7762,3.4652,-1.4612;4.6418,2.1387,-2.2453;2.8881,2.2864,-2.4205;-1.1761,3.4012,-.1566;-.8874,-.2112,.3681;-3.4418,2.9291,-1.0759;-4.8483,1.2413,-2.2362;-4.2666,-1.1751,-2.0954;-.0522,-3.1902,-1.7208;-2.3714,-2.3346,1.7749;1.7009,-4.2641,-.3049;-.6258,-3.3931,3.2025;1.4121,-4.3572,2.1597; 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 CONF102 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 2319.6696704609 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 -0.0559497411 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.257868 0.000000 5.100601 5.446501 0.000000 3.317618 5.164180 6.433795 0.000000 3.613912 3.204386 5.734498 6.864013 0.000000 3.768779 3.143867 6.977934 6.955554 1.506465 0.000000 2.321464 2.422041 5.867059 5.528665 1.552554 1.538342 0.000000 4.140125 3.143043 5.048664 7.373844 1.518715 2.626589 2.652773 0.000000 4.465138 4.593185 5.943958 7.450374 1.520185 2.630163 2.597044 2.511863 0.000000 4.726382 4.516620 8.206566 7.631806 2.622103 1.522174 2.583697 3.946426 3.042000 0.000000 4.446024 3.055042 7.601163 7.583729 2.627668 1.520130 2.657788 3.049270 3.947073 2.508625 0.000000 1.377546 1.211721 5.322559 4.633001 2.630390 2.656791 1.465669 3.061572 3.825714 3.870739 3.142626 0.000000 1.436718 2.649898 4.971411 2.621050 4.839968 5.012652 3.656004 5.051283 5.764419 6.066454 5.420295 2.387406 0.000000 2.475292 3.109889 3.690389 3.460261 5.158071 5.684812 4.353071 4.971117 6.010661 6.914301 6.058101 3.110634 1.525898 0.000000 2.308986 4.038425 5.693240 1.152054 5.905719 6.026240 4.603841 6.317233 6.622181 6.849748 6.582262 3.574741 1.469293 2.465947 0.000000 2.828419 3.520380 2.441784 4.265775 4.680816 5.549215 4.214793 4.387881 5.279890 6.777383 6.131045 3.314283 2.530113 1.394443 3.367623 0.000000 3.732450 3.925570 4.162689 4.029080 6.350144 6.817145 5.591653 5.968331 7.291347 8.109589 6.969778 4.244486 2.515851 1.393260 3.206300 2.426340 0.000000 4.211836 4.568849 1.378767 5.358552 5.572764 6.602080 5.387437 4.975683 6.068309 7.890215 7.105439 4.549522 3.804995 2.401684 4.563026 1.393905 2.786561 0.000000 4.863434 4.891992 3.631372 5.172300 7.027701 7.695390 6.517154 6.408471 7.871664 9.055773 7.841271 5.265397 3.798678 2.405244 4.446545 2.792831 1.394934 2.406110 0.000000 5.063785 5.171045 2.349939 5.749373 6.698772 7.609336 6.439320 5.978180 7.343643 8.966686 7.909247 5.399567 4.308894 2.783160 5.010473 2.425657 2.419349 1.395987 1.390264 0.000000 4.996977 5.594034 1.393488 6.572653 5.142678 6.499479 5.416126 4.674964 5.028566 7.566041 7.351611 5.209558 5.227570 4.244653 5.875554 2.853089 5.057308 2.402366 4.803744 3.639233 0.000000 5.468017 5.709998 2.385763 7.563840 4.628880 6.097605 5.293089 4.013215 4.360535 7.130701 6.935034 5.358604 5.944355 5.093059 6.772397 3.736283 5.964786 3.404598 5.749896 4.599005 1.390020 0.000000 5.057869 6.171593 2.418226 6.139514 5.613945 6.897110 5.675134 5.497221 5.290123 7.776217 7.935596 5.561976 5.332269 4.552486 5.648231 3.255999 5.471921 3.111268 5.371583 4.336094 1.392551 2.427341 0.000000 5.952190 6.385196 3.661290 8.109719 4.619113 6.108066 5.428108 4.318854 3.900064 6.888138 7.141789 5.837302 6.672764 6.057209 7.392537 4.722861 7.082525 4.628760 7.005710 5.900530 2.400821 1.395058 2.795293 0.000000 5.570404 6.790901 3.680807 6.799791 5.593528 6.894159 5.790362 5.711536 4.905643 7.542696 8.104231 6.014684 6.128191 5.605626 6.375693 4.348244 6.668961 4.414667 6.696090 5.696050 2.400300 2.793233 1.393718 2.415662 0.000000 5.998247 6.891974 4.165480 7.764543 5.121576 6.514249 5.673390 5.184387 4.207460 7.100222 7.729275 6.146508 6.754960 6.279740 7.214105 4.978482 7.390518 5.038785 7.415279 6.362732 2.773495 2.418972 2.420403 1.394603 1.396351 0.000000 2.372114 3.278075 6.144952 5.195408 2.227902 2.231709 1.082993 3.514080 2.679473 2.689186 3.537857 2.131783 3.808376 4.643750 4.435150 4.467659 5.967681 5.706767 6.938024 6.836289 5.543707 5.526634 5.534712 5.486068 5.484575 5.462207 0.000000 3.988584 2.457033 5.164498 7.182117 2.196299 2.825817 2.834735 1.087536 3.480827 4.302986 2.762835 2.784650 4.686950 4.597256 6.067422 4.263919 5.431313 4.859310 5.909475 5.662835 5.075010 4.594646 5.977593 5.142194 6.395742 6.025452 3.851101 0.000000 5.215467 4.096090 5.745016 8.464082 2.147596 3.091179 3.529983 1.095262 2.787979 4.208983 3.334426 4.093194 6.138530 6.022719 7.410468 5.389378 6.960581 5.835780 7.307038 6.804823 5.318720 4.420199 6.206456 4.574529 6.304291 5.566891 4.349012 1.767152 0.000000 4.138423 3.501221 4.043373 7.165618 2.152393 3.498613 3.115770 1.093987 2.704214 4.762119 4.078328 3.340273 4.928522 4.578785 6.139363 3.741631 5.576169 4.145715 5.848533 5.229376 3.622476 2.935017 4.529531 3.382286 4.819412 4.327118 3.805949 1.761549 1.767967 0.000000 4.437824 4.804832 5.089405 7.221635 2.153922 3.497385 3.058119 2.716480 1.093697 4.061059 4.767667 4.021931 5.622159 5.650025 6.425130 4.720965 6.927994 5.371852 7.375788 6.705168 4.056055 3.390211 4.276777 2.855923 3.855613 3.133620 3.058752 3.710621 3.100714 2.448308 0.000000 5.490982 5.341418 6.562729 8.534759 2.156782 3.111274 3.495800 2.787964 1.095747 3.357625 4.219538 4.721652 6.763083 6.937341 7.684197 6.159905 8.165520 6.818067 8.663360 8.068674 5.628313 4.731760 6.000011 4.142681 5.535161 4.609379 3.686554 3.812266 2.616750 3.073873 1.767953 0.000000 4.561346 5.046254 6.628587 7.327004 2.193218 2.817776 2.740909 3.479706 1.089923 2.730122 4.288881 4.108354 5.950763 6.406199 6.615258 5.768119 7.748304 6.686566 8.444408 7.987027 5.648522 5.130328 5.665149 4.543331 5.128945 4.538687 2.423847 4.350185 3.805583 3.707049 1.762991 1.768746 0.000000 5.716722 5.277065 8.794822 8.702334 3.071662 2.159890 3.472064 4.202423 3.303545 1.095364 2.803330 4.759315 7.042211 7.790610 7.894129 7.568833 8.961695 8.588246 9.833077 9.673266 8.112229 7.507963 8.403843 7.175447 8.095883 7.483985 3.673569 4.628136 4.178039 5.085114 4.393498 3.252394 3.096634 0.000000 4.909472 4.702036 8.908485 7.582825 3.503424 2.155340 3.073100 4.766350 4.079113 1.094628 2.693964 4.124384 6.166914 7.194433 6.858413 7.256722 8.329406 8.452053 9.386338 9.448943 8.355449 8.031058 8.524717 7.863024 8.355258 8.026365 3.122465 4.933687 5.094693 5.613763 5.052464 4.450995 3.697182 1.768773 0.000000 4.701574 4.977233 8.102084 7.406576 2.826481 2.195162 2.712907 4.306459 2.764438 1.089867 3.476336 4.110479 6.115037 6.971162 6.727902 6.730268 8.254949 7.861640 9.194157 9.028824 7.324253 6.937209 7.356389 6.542169 6.974349 6.558050 2.400587 4.831809 4.637222 4.932023 3.696610 3.203858 2.091437 1.768347 1.762582 0.000000 4.569696 3.287666 8.306013 7.450899 3.492953 2.156126 3.089959 4.054967 4.771883 2.743301 1.094685 3.396138 5.462722 6.313577 6.512065 6.597759 7.167223 7.671820 8.168991 8.401937 8.112484 7.821594 8.610320 8.050848 8.806865 8.540991 3.819680 3.675346 4.420886 5.031533 5.605348 5.130557 4.932098 3.163831 2.470595 3.723850 0.000000 5.489913 4.063452 8.279322 8.662216 3.112695 2.144555 3.537264 3.404671 4.216939 2.731974 1.095328 4.178954 6.487683 7.046998 7.662224 7.021427 7.940615 7.904673 8.731507 8.722392 7.972153 7.388767 8.615653 7.497522 8.695885 8.164627 4.356026 3.244669 3.331191 4.495392 5.124619 4.207273 4.593372 2.577397 2.992383 3.768015 1.767374 0.000000 4.280481 2.449297 7.010236 7.414055 2.814896 2.198390 2.877042 2.719114 4.283333 3.481101 1.086265 2.912457 5.040037 5.483482 6.339747 5.595316 6.260667 6.461344 7.047896 7.144823 6.933661 6.560143 7.655360 6.965956 7.993282 7.674856 3.908130 2.078704 3.090607 3.684339 4.921847 4.591340 4.816491 3.803307 3.716370 4.353586 1.760177 1.768547 0.000000 2.081222 2.446718 5.738315 3.130579 5.194191 5.118949 3.974200 5.339620 6.313218 6.199882 5.232262 2.582009 1.094025 2.154803 2.083230 3.349711 2.673383 4.504849 4.035867 4.787278 6.111932 6.740975 6.344940 7.520149 7.160773 7.710944 4.287518 4.782038 6.383855 5.385244 6.312221 7.254881 6.524634 7.155217 6.159513 6.412241 5.121580 6.309007 4.783862 0.000000 2.469972 3.470248 2.715246 4.369926 3.923364 4.887613 3.511198 3.862904 4.338228 6.005256 5.692901 2.938905 2.731618 2.153140 3.502796 1.081093 3.404516 2.156771 3.873883 3.407466 2.563130 3.279889 2.787668 4.017205 3.620660 4.161138 3.632962 3.975281 4.870227 3.211264 3.743518 5.263447 4.763549 6.790675 6.559360 5.850091 6.213810 6.551656 5.316907 3.661701 0.000000 4.075967 4.173157 5.246553 3.949238 6.931254 7.189850 6.022083 6.630007 7.977337 8.439148 7.205201 4.594703 2.709011 2.154173 3.221899 3.407304 1.084171 3.870702 2.157619 3.402528 6.121506 7.005723 6.483328 8.093609 7.641946 8.376948 6.398109 5.991395 7.625115 6.374192 7.718661 8.867459 8.373739 9.323739 8.524265 8.643602 7.248063 8.205848 6.502971 2.490250 4.297888 0.000000 5.826217 5.710214 4.491882 5.858560 8.014849 8.627933 7.500896 7.328512 8.909356 10.010162 8.656941 6.198797 4.665494 3.389280 5.223102 3.876921 2.151089 3.387784 1.084101 2.143329 5.749783 6.682032 6.335466 7.977889 7.687794 8.419971 7.954957 6.752147 8.185552 6.798523 8.429196 9.676274 9.500757 10.778115 10.298647 10.196198 8.940268 9.532459 7.808931 4.740806 4.957962 2.484641 0.000000 6.112893 6.125081 2.540123 6.745144 7.481194 8.477355 7.366764 6.635242 8.048824 9.851652 8.755355 6.390744 5.392389 3.866598 6.060116 3.398705 3.408915 2.143940 2.162756 1.083621 3.925874 4.823062 4.698432 6.164823 6.066965 6.693722 7.782162 6.353187 7.359898 5.816067 7.345920 8.694575 8.750260 10.502225 10.386716 9.913767 9.307048 9.505974 7.954795 5.852598 4.291513 4.308682 2.489475 0.000000 5.791073 5.607980 2.592270 8.087713 4.674253 6.116272 5.483327 3.732047 4.621399 7.266025 6.744978 5.471231 6.203000 5.272748 7.201278 4.010202 6.004479 3.543340 5.692684 4.553423 2.141020 1.083439 3.399896 2.168074 3.876444 3.409832 5.909234 4.197395 3.996877 2.675850 3.803979 4.851949 5.535297 7.560007 8.167527 7.226991 7.682353 7.120831 6.255334 6.867071 3.733108 7.025098 6.550371 4.686393 0.000000 5.093889 6.415420 2.649515 5.569527 6.297138 7.466276 6.121461 6.231953 6.097313 8.352843 8.471105 5.820448 5.132189 4.317894 5.221674 3.191973 5.114866 3.035956 5.003825 4.078518 2.147057 3.402076 1.083763 3.878907 2.165030 3.410193 5.923289 6.590218 7.033308 5.307386 5.143515 6.894926 6.388645 9.071661 9.007218 7.924221 9.050018 9.238903 8.161994 6.169212 2.947890 6.081125 5.917043 4.462632 4.281442 0.000000 6.591081 6.781813 4.530523 8.991952 4.645914 6.125661 5.709448 4.284263 3.802831 6.826295 7.109775 6.283448 7.413252 6.860527 8.225987 5.570840 7.885555 5.492432 7.816561 6.723518 3.383081 2.147904 3.879478 1.084189 3.399960 2.154403 5.838937 5.198207 4.276712 3.479880 2.903870 3.749790 4.517958 6.947462 7.862776 6.528450 8.086154 7.308221 6.985346 8.188753 4.855766 8.876067 8.771114 6.954063 2.496293 4.963064 0.000000 5.973514 7.455175 4.559434 6.795332 6.272797 7.469003 6.316437 6.577163 5.501034 7.967951 8.760410 6.579787 6.528517 6.144006 6.544227 5.002554 7.219227 5.171586 7.320528 6.403979 3.383135 3.877600 2.146314 3.399591 1.084371 2.155720 5.842212 7.267257 7.198515 5.754886 4.516991 6.170909 5.526285 8.565028 8.724926 7.286335 9.389526 9.382239 8.730550 7.599251 4.269230 8.136656 8.299825 6.800174 4.960775 2.491105 4.298127 0.000000 6.666524 7.615436 5.249530 8.433540 5.505526 6.831471 6.120683 5.745501 4.348100 7.203968 8.131696 6.789628 7.546144 7.209329 7.940444 5.955144 8.375001 6.102107 8.463677 7.437153 3.857668 3.401054 3.401685 2.153077 2.154271 1.084175 5.800356 6.678179 6.018101 5.008699 3.376197 4.619319 4.510512 7.505680 8.152606 6.557870 8.938104 8.487170 8.203353 8.500367 5.068194 9.333801 9.479471 7.776826 4.308685 4.307378 2.483250 2.483877 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:-.5932,-1.7405,1.0464;-1.3586,-2.034,-1.0574;2.928,1.3256,-1.0069;1.432,-3.433,3.0565;-2.7474,.7771,-.3963;-3.8207,-.2658,-.2234;-2.4568,-.4905,.4518;-2.054,.9551,-1.7357;-2.8019,2.0826,.3806;-4.9806,-.0117,.7289;-4.2559,-1.127,-1.398;-1.4733,-1.4866,.0175;.4886,-2.6364,.7445;1.5947,-1.9895,-.084;1.0021,-3.0747,2.0495;1.7174,-.6009,-.1207;2.4804,-2.8069,-.783;2.7453,-.0344,-.8727;3.5075,-2.2218,-1.5236;3.6462,-.8394,-1.5722;2.1883,2.2111,-.2255;1.2674,3.0327,-.8652;2.4279,2.3148,1.1423;.5689,3.9801,-.1164;1.7178,3.2585,1.8823;.7893,4.0925,1.2561;-2.4282,-.3137,1.5199;-1.9052,.0257,-2.2804;-2.6458,1.6279,-2.3656;-1.0724,1.4149,-1.588;-1.7945,2.4949,.4871;-3.4069,2.8172,-.1625;-3.2218,1.9723,1.3803;-5.7479,.5947,.2355;-5.4406,-.9626,1.0159;-4.6833,.4997,1.6443;-4.6458,-2.0841,-1.037;-5.066,-.6199,-1.9331;-3.4609,-1.342,-2.1063;.1071,-3.5182,.2214;1.0164,.0235,.4153;2.3692,-3.885,-.7532;4.2013,-2.8481,-2.0729;4.4342,-.3707,-2.1498;1.1097,2.9251,-1.9316;3.1551,1.6623,1.6113;-.1516,4.6244,-.6076;1.8963,3.3456,2.9483;.241,4.8263,1.836; 0.2243158 0.1837718 0.1283313 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= 1.11D-06 NBF= 1221 NBsUse= 1216 1.00D-06 EigRej= 9.79D-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 -1132.96152850041 -1133.03256468973 -0.071036189313 -1133.03262613756 -0.000061447834 -1133.03285139285 -0.000225255286 -1133.03288236180 -0.000030968957 -1133.03288815247 -0.000005790670 -1133.03288876844 -0.000000615966 -1133.03288882214 -0.000000053699 -1133.03288882768 -0.000000005537 -1133.03288882825 -0.000000000577 -1133.03288882800 0.000000000254 -1133.03288882827 -0.000000000268 -1133.03288883 12 1.127697099717e+03 -7.275825268483e+03 2.695478912064e+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. PT40873.600S 2024-09-22T13:16:27.000 -19.18473 -19.17112 -19.12358 -14.33138 -10.31365 -10.28598 -10.24754 -10.23902 -10.23135 -10.20387 -10.19696 -10.19476 -10.18506 -10.18321 -10.18198 -10.18076 -10.18035 -10.17957 -10.17873 -10.17815 -10.17799 -10.17619 -10.15580 -10.15505 -10.15301 -10.15239 -1.12075 -1.08574 -1.03580 -0.92990 -0.88448 -0.87617 -0.86105 -0.81112 -0.76889 -0.75707 -0.75392 -0.75239 -0.73446 -0.71412 -0.69936 -0.67194 -0.65475 -0.63998 -0.62280 -0.61569 -0.59292 -0.57026 -0.55861 -0.53562 -0.51742 -0.51463 -0.51108 -0.49466 -0.48645 -0.48311 -0.47895 -0.47192 -0.46837 -0.45236 -0.44821 -0.44454 -0.43592 -0.43039 -0.41733 -0.41649 -0.41006 -0.40647 -0.39675 -0.39259 -0.39130 -0.38903 -0.38155 -0.37991 -0.37764 -0.37351 -0.37126 -0.36800 -0.36709 -0.36602 -0.35912 -0.35646 -0.34883 -0.33687 -0.32795 -0.32451 -0.29491 -0.27995 -0.27645 -0.26695 -0.26359 -0.25931 -0.23647 -0.03820 -0.02451 -0.02094 -0.01792 -0.01238 -0.00327 0.00352 0.01012 0.01363 0.01711 0.02094 0.02600 0.02858 0.03311 0.03491 0.03819 0.04246 0.04490 0.04680 0.05010 0.05218 0.05913 0.06057 0.06298 0.06880 0.07190 0.07452 0.07662 0.08172 0.08678 0.09000 0.09121 0.09232 0.09400 0.10152 0.10468 0.10615 0.10727 0.10890 0.11401 0.12001 0.12246 0.12343 0.12639 0.12713 0.13026 0.13442 0.13593 0.13860 0.13983 0.14341 0.14533 0.14858 0.15194 0.15346 0.15501 0.15854 0.15910 0.16244 0.16305 0.16613 0.16666 0.16919 0.17243 0.17674 0.17828 0.18373 0.18552 0.18778 0.19009 0.19284 0.19525 0.19641 0.19892 0.19967 0.20184 0.20404 0.20470 0.20662 0.20867 0.21064 0.21358 0.21395 0.21735 0.21868 0.22137 0.22369 0.22665 0.22771 0.23002 0.23286 0.23474 0.23616 0.23740 0.23871 0.24169 0.24681 0.24891 0.24921 0.25084 0.25219 0.25349 0.25576 0.26076 0.26342 0.26609 0.26671 0.26829 0.26968 0.27162 0.27708 0.28180 0.28347 0.28509 0.28631 0.28887 0.29335 0.29672 0.29819 0.30366 0.30512 0.30768 0.31081 0.31181 0.31254 0.31936 0.32229 0.32675 0.32888 0.32977 0.33306 0.33819 0.33880 0.34373 0.34579 0.35014 0.35552 0.35780 0.35910 0.36134 0.36426 0.36847 0.37312 0.37447 0.37715 0.38521 0.38575 0.38890 0.39304 0.39551 0.39749 0.40443 0.40692 0.40903 0.41540 0.41753 0.42089 0.42176 0.42689 0.42953 0.43276 0.43667 0.43958 0.44131 0.44462 0.44704 0.44901 0.45372 0.45578 0.45817 0.46402 0.46723 0.47000 0.47473 0.48156 0.48380 0.48829 0.49024 0.49277 0.49864 0.50345 0.50528 0.50873 0.51250 0.51510 0.51649 0.52381 0.52596 0.52962 0.53523 0.53784 0.54288 0.54581 0.54870 0.55042 0.55468 0.55550 0.55940 0.56204 0.56432 0.56577 0.56859 0.57354 0.57459 0.57810 0.58031 0.58199 0.58387 0.58643 0.59179 0.59223 0.59528 0.59590 0.59872 0.60121 0.60557 0.60656 0.61144 0.61363 0.61618 0.62182 0.62315 0.62605 0.62726 0.63296 0.63505 0.63653 0.63988 0.64330 0.64630 0.65040 0.65692 0.65851 0.66149 0.66221 0.66885 0.67054 0.67349 0.67680 0.67990 0.68144 0.68531 0.68856 0.69197 0.69394 0.70055 0.70620 0.70937 0.71312 0.71735 0.72213 0.72328 0.72709 0.73109 0.73659 0.73733 0.74190 0.74901 0.75212 0.75568 0.76088 0.76224 0.76779 0.77242 0.77684 0.78053 0.78234 0.79307 0.79475 0.79783 0.79934 0.80139 0.80835 0.80856 0.81262 0.81395 0.82116 0.82658 0.82820 0.83287 0.83471 0.83687 0.84397 0.84905 0.84965 0.85381 0.85683 0.86556 0.87005 0.87274 0.87677 0.88868 0.89466 0.89732 0.89948 0.90366 0.90884 0.91069 0.91473 0.91941 0.92355 0.92748 0.93030 0.93476 0.93888 0.95033 0.95543 0.96102 0.96132 0.97120 0.97659 0.98214 0.98551 0.99004 0.99075 0.99656 1.00418 1.00911 1.01326 1.01798 1.02138 1.02878 1.03291 1.03468 1.04331 1.04881 1.05225 1.05833 1.06383 1.06752 1.07521 1.07843 1.08461 1.09062 1.09601 1.09977 1.10325 1.10631 1.11843 1.12101 1.12568 1.12985 1.13488 1.13990 1.14279 1.14632 1.15044 1.15600 1.15976 1.16663 1.16887 1.17091 1.17403 1.18041 1.18308 1.18553 1.18880 1.19486 1.19840 1.20022 1.20200 1.21052 1.21412 1.22035 1.22257 1.23067 1.23325 1.23429 1.23894 1.24219 1.24444 1.24807 1.25096 1.26062 1.26216 1.26498 1.26907 1.27227 1.27939 1.28428 1.28486 1.28928 1.29476 1.30138 1.30665 1.30815 1.31412 1.31577 1.31877 1.32190 1.32374 1.32458 1.32963 1.33053 1.33804 1.34008 1.34439 1.34938 1.35247 1.35410 1.35920 1.36302 1.36924 1.37092 1.37274 1.37845 1.38251 1.38437 1.38736 1.39059 1.39139 1.39546 1.40094 1.40398 1.41106 1.41463 1.41654 1.41841 1.42677 1.42812 1.42986 1.43810 1.43931 1.44626 1.45141 1.45438 1.46214 1.46363 1.46808 1.47060 1.47556 1.47869 1.48210 1.48693 1.49660 1.49893 1.50123 1.50829 1.51160 1.51535 1.52017 1.52198 1.52770 1.53343 1.53850 1.53906 1.54506 1.55022 1.55302 1.56274 1.56567 1.56953 1.57328 1.57584 1.57870 1.59036 1.59627 1.59857 1.60200 1.60960 1.61352 1.61785 1.62347 1.63212 1.63628 1.64317 1.65198 1.65997 1.66110 1.66872 1.67083 1.67748 1.68361 1.68985 1.69619 1.70046 1.70384 1.71546 1.72334 1.72563 1.74062 1.74827 1.75208 1.75836 1.76483 1.77749 1.79043 1.79855 1.80017 1.80575 1.80905 1.82084 1.82642 1.83328 1.84662 1.85163 1.85594 1.86039 1.86456 1.86997 1.88056 1.88684 1.89537 1.91056 1.91267 1.92167 1.92440 1.93507 1.93949 1.94610 1.95573 1.95937 1.96222 1.96862 1.96941 1.98644 1.98932 1.99075 1.99548 2.00423 2.00775 2.01606 2.03017 2.03797 2.04451 2.04613 2.06026 2.06363 2.07082 2.07943 2.08726 2.09662 2.09891 2.10548 2.11489 2.12989 2.13957 2.14241 2.14837 2.15891 2.16536 2.17052 2.17481 2.18005 2.18490 2.19296 2.19864 2.19980 2.22343 2.22666 2.24445 2.25535 2.25757 2.26456 2.28337 2.29266 2.30375 2.32604 2.34508 2.35195 2.36006 2.36615 2.37672 2.38750 2.39561 2.40203 2.40909 2.41812 2.42409 2.42758 2.42767 2.43496 2.44939 2.45285 2.46494 2.47589 2.48402 2.48837 2.49980 2.50494 2.50970 2.53387 2.54456 2.55029 2.56256 2.57259 2.59123 2.60425 2.62002 2.63353 2.65513 2.66507 2.67075 2.67721 2.69020 2.70285 2.71162 2.72784 2.73554 2.75367 2.77113 2.77565 2.78464 2.80185 2.80404 2.81115 2.82089 2.82497 2.82669 2.83435 2.84235 2.84537 2.85173 2.85567 2.85962 2.86377 2.87029 2.87356 2.87557 2.87738 2.89358 2.89806 2.90481 2.90660 2.90959 2.91783 2.92250 2.92807 2.93390 2.93980 2.94029 2.94768 2.95106 2.96060 2.96642 2.97239 2.98252 2.98541 3.00016 3.00576 3.00719 3.01278 3.01381 3.02548 3.02645 3.03211 3.03529 3.04448 3.04933 3.05739 3.06230 3.07106 3.07449 3.07793 3.08851 3.08865 3.09758 3.10597 3.10758 3.10985 3.12736 3.13108 3.13624 3.13868 3.14268 3.15234 3.16745 3.16979 3.17949 3.18111 3.19011 3.19202 3.20066 3.20819 3.21423 3.21992 3.23180 3.23558 3.24266 3.25077 3.25240 3.25685 3.26060 3.26749 3.27305 3.27928 3.28156 3.28695 3.28873 3.29312 3.29825 3.30154 3.30320 3.30856 3.31681 3.32197 3.33092 3.33531 3.34253 3.35193 3.35727 3.36186 3.37015 3.37398 3.38190 3.38481 3.39302 3.39712 3.40220 3.40617 3.41112 3.41735 3.42181 3.43221 3.43757 3.44064 3.45081 3.45642 3.45661 3.46809 3.48004 3.48434 3.49060 3.50377 3.51594 3.52834 3.53739 3.54174 3.55252 3.55613 3.56246 3.57060 3.57803 3.58846 3.59460 3.59993 3.60306 3.61493 3.61704 3.62392 3.62944 3.63632 3.64467 3.65053 3.66281 3.67007 3.67497 3.68343 3.68905 3.69804 3.70280 3.70764 3.71394 3.71798 3.73479 3.73862 3.74934 3.75683 3.76143 3.76933 3.78126 3.78731 3.79089 3.79377 3.80221 3.80403 3.81200 3.81935 3.82365 3.82611 3.84100 3.84904 3.86322 3.87572 3.90412 3.90879 3.91842 3.92960 3.93546 3.94301 3.95373 3.96501 3.97027 3.97849 3.98241 3.99577 3.99899 4.01217 4.01857 4.02612 4.04767 4.06521 4.08117 4.09010 4.11770 4.12572 4.15764 4.17532 4.18438 4.19795 4.20110 4.20273 4.21470 4.21943 4.23045 4.23214 4.24867 4.25549 4.26575 4.28208 4.28816 4.29590 4.30491 4.30710 4.31765 4.32806 4.33077 4.33954 4.34231 4.34275 4.35048 4.35187 4.35567 4.36379 4.36528 4.36662 4.38188 4.38477 4.39333 4.39820 4.40078 4.40874 4.41375 4.41704 4.42737 4.43542 4.43713 4.44825 4.45499 4.45809 4.46531 4.46938 4.47450 4.47674 4.48202 4.49014 4.49321 4.50351 4.51404 4.52788 4.53599 4.54366 4.54874 4.55340 4.55904 4.57075 4.58086 4.58337 4.58907 4.59499 4.60525 4.60716 4.61075 4.61739 4.62206 4.62903 4.63536 4.65559 4.65970 4.66256 4.67584 4.69640 4.71028 4.71931 4.72697 4.75378 4.76078 4.76237 4.76628 4.78192 4.78823 4.79643 4.80461 4.80699 4.81895 4.83463 4.85672 4.86042 4.89833 4.92058 4.93489 4.96121 4.98423 5.00043 5.00498 5.03468 5.07328 5.11203 5.11925 5.13029 5.17686 5.18318 5.22744 5.23839 5.24735 5.25672 5.31106 5.32546 5.33637 5.35605 5.37192 5.38487 5.42485 5.44040 5.50470 5.51095 5.52747 5.54358 5.55749 5.56101 5.57962 5.58441 5.61521 5.63716 5.65469 5.68549 5.71208 5.73925 5.75154 5.78006 5.79167 5.80684 5.81114 5.82314 5.83168 5.85468 5.86224 5.88148 5.88879 5.89369 5.90786 5.92271 5.93279 5.94514 5.94958 5.95630 5.96429 5.97408 5.98435 5.99142 6.00282 6.02913 6.11195 6.15081 6.21007 6.27937 6.29925 6.36779 6.44425 6.50872 6.62509 6.65471 6.68951 6.76805 6.84232 6.91675 7.03506 7.06472 7.08078 7.10075 7.10505 7.11891 7.14380 7.15426 7.16524 7.18800 7.19562 7.21849 7.22165 7.23153 7.24866 7.25636 7.28187 7.29632 7.30339 7.30605 7.31015 7.31769 7.31982 7.32555 7.32939 7.33159 7.33263 7.34697 7.35087 7.36586 7.37455 7.40009 7.42733 7.44556 7.44799 7.45035 7.46348 7.47264 7.47951 7.48399 7.50686 7.51201 7.52097 7.54305 7.54424 7.57077 7.60742 7.61858 7.63093 7.63710 7.64255 7.65266 7.66789 7.67602 7.69119 7.69589 7.70133 7.71421 7.72735 7.75655 7.77444 7.81574 7.86148 7.87413 7.90807 7.91593 7.92291 7.94072 7.94767 7.95509 7.97147 7.97185 7.97751 7.98521 7.99988 8.00600 8.01490 8.02919 8.06328 8.09845 8.11944 8.12383 8.13031 8.16064 8.17284 8.19224 8.21636 8.23464 8.26914 8.27553 8.28375 8.29425 8.31818 8.35139 8.36373 8.42051 8.46423 8.46557 8.47338 8.49627 8.59968 8.61592 8.67115 8.71714 8.72136 8.74076 8.81149 8.88049 9.06003 9.38431 9.39416 10.20002 10.20252 10.89134 10.90085 11.17661 14.44838 14.45847 14.46889 14.47478 14.50587 14.51098 14.57524 14.63129 14.70162 14.82729 14.97846 15.05931 15.09948 15.12005 15.24137 23.97963 24.11627 24.32281 24.38098 24.44399 24.48366 24.56893 24.61227 24.64960 24.73848 24.96671 24.97245 24.97867 24.99675 25.18150 25.24747 25.38506 25.39551 25.40209 25.41424 25.80311 25.81027 37.01582 50.25325 50.30567 50.51983 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 -0.523350 -0.763680 -0.851148 -1.162268 0.579980 0.106789 -0.083839 -0.816876 -0.614071 -0.544624 -0.546865 0.335040 1.150512 0.573024 0.741204 -0.657136 -0.500853 0.156261 -0.106309 -0.233813 0.743632 -0.415142 -0.097887 0.046216 -0.072340 -0.428265 0.141071 0.170901 0.154720 0.276226 0.307409 0.161435 0.161234 0.157074 0.151765 0.156948 0.153611 0.151075 0.167439 0.188477 0.237068 0.161258 0.154104 0.154041 0.169774 0.160556 0.144098 0.154007 0.151520 -0.00000 -3.2726 4.0050 -1.9372 5.5229 -145.9336 -153.6255 -167.4882 -6.0346 -9.6898 15.4745 9.7488 2.0570 -11.8058 -6.0346 -9.6898 15.4745 -44.5661 19.8293 -51.3486 -30.6026 -13.9186 -21.9460 -15.9881 79.1968 -45.9741 51.2137 -6068.8039 -4719.1839 -1811.2270 -68.0097 -110.0162 -82.5526 242.1965 -101.3973 241.4730 -1900.8135 -1294.1097 -1235.9191 100.7090 -128.2757 88.6007 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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) GINC-HAMILTON03 ALCAMI 2024-09-22T00:00:00.000 0 Single Point Fenpropathrin CONF102 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1133.0328888 RMSD=2.813e-09 Dipole=1.7231839,-1.1399317,-0.6727562 Quadrupole=9.5455285,-2.2467599,-7.2987687,-0.8909443,10.5398934,-9.1513871 PG=C01 [X(C22H23N1O3)] 0 0.0682597982 2.0270860731 0.7894201814 0 0.682425114 2.3575560637 -1.3580338596 0 -2.2841051248 -2.1839019952 -0.8689206401 0 -2.381858581 3.1537932948 2.7217857465 0 2.9117018048 0.2164022222 -0.5131227889 0 3.5903863822 1.5605649662 -0.4678299332 0 2.2320953657 1.3948546882 0.2350803093 0 2.3039493368 -0.2972698579 -1.8066730697 0 3.3916682158 -0.9250979329 0.3686785231 0 4.7767512162 1.7817438958 0.4598734301 0 3.7148738319 2.4047312805 -1.7258767457 0 0.9758700806 1.9770749515 -0.2456525859 0 -1.2475933218 2.495245878 0.4524989545 0 -2.0902462314 1.4536880269 -0.2778826315 0 -1.8661969256 2.8623763259 1.7336578154 0 -1.7567512193 0.1023854901 -0.1928305053 0 -3.1978363419 1.8747874593 -1.0107480543 0 -2.5509102881 -0.8312518959 -0.8566100654 0 -3.9852261214 0.9249121607 -1.6615902754 0 -3.6688380051 -0.4268920883 -1.5883953263 0 -1.2919313528 -2.7085965497 -0.0430303527 0 -0.1590564662 -3.2447865877 -0.6440714647 0 -1.4753746141 -2.7583024498 1.3364897239 0 0.8139792726 -3.8441393197 0.1560316713 0 -0.4925894587 -3.3511445435 2.1271368125 0 0.6515996643 -3.8953291349 1.5402029369 0 2.2697621979 1.3168063065 1.3146003978 0 1.858258544 0.4807906015 -2.4220717869 0 3.0773613526 -0.7982969571 -2.3986229901 0 1.5252820475 -1.0330970639 -1.5852181237 0 2.5729634579 -1.6282550127 0.5460639323 0 4.1981869847 -1.4722423535 -0.1321437503 0 3.7602374297 -0.5944470516 1.3396366417 0 5.6955839096 1.4122858228 -0.0081750693 0 4.905853367 2.8521993878 0.6487353428 0 4.6676208932 1.2879514092 1.4253113814 0 3.7761744329 3.4651728411 -1.4612241973 0 4.6417782659 2.138696122 -2.2453156091 0 2.8881407497 2.2864341483 -2.4204910481 0 -1.1760526932 3.4011802109 -0.1566438468 0 -0.8874187463 -0.2112079978 0.3681353835 0 -3.4417643563 2.9291489342 -1.0759266099 0 -4.8483440537 1.2413311012 -2.2362039474 0 -4.2666256317 -1.1751243552 -2.0953803741 0 -0.0522113306 -3.1902466537 -1.7208490434 0 -2.3714100342 -2.3346360049 1.7748619196 0 1.7008929174 -4.2641231231 -0.3049063379 0 -0.6257899626 -3.3930909366 3.2024782299 0 1.4120617185 -4.3571896305 2.1597325617