Gaussian 16 GINC-DEPAZ19 ALCAMI Optimization Fenpropathrin CONF1 octanol EM64L-G16RevC.01 17-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:.0929,1.9388,.7672;.7069,2.0702,-1.3741;-2.3846,-2.2943,-.6246;-2.2488,3.323,2.6237;2.9208,.0258,-.2976;3.5947,1.3571,-.3994;2.2468,1.2652,.3014;2.3332,-.6384,-1.5205;3.4022,-1.0014,.7025;4.7676,1.6759,.5038;3.7462,2.0507,-1.7346;.9909,1.7971,-.2367;-1.1927,2.403,.4168;-2.0993,1.3323,-.1614;-1.768,2.9133,1.6646;-1.7628,-.0129,-.0829;-3.2906,1.7359,-.7472;-2.6372,-.9581,-.6084;-4.1579,.7788,-1.2521;-3.8398,-.5661,-1.1861;-1.3204,-2.8255,.0602;-.315,-3.4367,-.6725;-1.2875,-2.8141,1.4482;.735,-4.0531,-.0049;-.2262,-3.4217,2.1029;.7855,-4.0433,1.3819;2.292,1.3089,1.384;1.5095,-1.295,-1.2341;1.955,.0447,-2.2752;3.0924,-1.262,-1.9979;2.604,-1.7123,.9263;4.2413,-1.5696,.2945;3.7225,-.5697,1.6487;4.9208,2.7559,.5525;4.6391,1.3253,1.5262;5.6856,1.232,.1124;4.7166,1.7895,-2.1625;2.991,1.799,-2.4717;3.7311,3.1349,-1.6065;-1.1345,3.2465,-.2805;-.8346,-.3228,.3787;-3.5431,2.7874,-.8079;-5.0912,1.0837,-1.7068;-4.5126,-1.3136,-1.5873;-.3595,-3.4388,-1.7545;-2.0821,-2.3417,2.0124;1.5183,-4.5356,-.575;-.1953,-3.4137,3.1847;1.6076,-4.5197,1.8996; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488602/Gau-254868.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488602/" 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 CONF1 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 1.3544 1.411 1.2037 1.3599 1.3725 1.1485 1.4956 1.5327 1.5105 1.5123 1.5219 1.5143 1.5122 1.4662 1.0845 1.0917 1.0859 1.0923 1.0921 1.0925 1.0882 1.0919 1.0885 1.0922 1.0923 1.085 1.0917 1.5174 1.4657 1.096 1.3888 1.3875 1.3907 1.082 1.3868 1.0832 1.3906 1.3836 1.082 1.0827 1.3861 1.3884 1.3886 1.0829 1.3872 1.0831 1.3877 1.0824 1.3891 1.0823 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 49 117.0325 121.2186 120.7679 120.4085 120.0579 115.515 111.1361 119.7231 120.9021 115.0923 121.5339 110.6314 121.7764 113.8539 124.5952 114.8575 112.7922 110.2201 114.9304 109.5417 107.3315 107.2015 107.2998 110.182 110.5326 113.5332 107.4198 107.17 107.758 110.0918 113.6397 110.5935 107.0487 107.4588 107.7569 108.9819 115.066 110.5248 107.2602 107.2035 107.4817 121.3462 109.509 129.1333 114.0085 105.1144 111.2708 109.609 109.4102 107.1268 121.1396 117.9423 120.9045 118.9866 120.624 120.3893 119.3386 120.4101 120.251 123.7471 115.6353 120.6048 120.638 119.8675 119.4939 119.5196 119.7839 120.6941 117.9874 120.9369 120.9872 119.3462 119.9499 120.7008 119.1073 120.4625 120.4295 120.3192 119.4665 120.2128 120.5398 119.3662 120.0928 119.6952 120.1759 120.1287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 -1 -2 180.4756 estimate D2E/DX2|estimate D2E/DX2 178.1632 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 0.823 -178.05 79.7308 -160.2131 -44.5878 9.7001 -171.5987 -116.0001 67.3868 -146.6129 -2.067 0.1076 144.6535 3.3455 143.894 -134.2027 6.3458 -152.694 -31.2749 89.586 -81.431 39.9881 160.849 57.795 179.2141 -59.925 157.5419 -83.8864 37.3347 88.3974 -153.0309 -31.8098 -52.8223 65.7494 -173.0295 139.3019 -7.6474 1.2442 -145.7051 -160.8201 -40.7612 80.5786 -91.1946 28.8643 150.2041 51.3082 171.3672 -67.2931 -93.3214 27.1614 149.1138 -166.1859 -45.7031 76.2493 54.1137 174.5965 -63.4511 127.697 -51.0622 -160.762 20.4789 -13.2258 168.0151 12.345 -168.983 -105.1516 73.5203 137.6555 -43.6725 178.9512 -1.1047 0.3186 -179.7374 -178.2496 1.5851 0.4256 -179.7397 177.6913 -0.9482 -2.2529 179.1077 -0.5537 179.7279 179.6113 -0.1071 -177.9188 1.5168 0.8265 -179.738 -0.0658 -179.4961 179.6536 0.2233 -176.2034 3.1596 0.4079 179.7709 176.7456 -2.9436 0.2344 -179.4548 -0.7732 179.6675 179.8686 0.3094 -0.5191 179.8811 179.1702 -0.4296 0.4944 -179.6674 -179.9496 -0.1114 0.1587 -179.6795 179.7556 -0.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2329.0027275848 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= 1.05D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 9.21D-07 NBFU= 708 Berny optimization. local minimum Step number 46 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00165 0.00310 0.00436 0.00524 0.00606 0.01089 0.01402 0.01709 0.01929 0.02039 0.02069 0.02145 0.02178 0.02234 0.02240 0.02243 0.02244 0.02249 0.02250 0.02253 0.02262 0.02271 0.02277 0.02294 0.02327 0.02371 0.02458 0.02562 0.02755 0.04035 0.04289 0.04896 0.05196 0.05418 0.05445 0.05492 0.05540 0.05835 0.05867 0.05912 0.05966 0.06274 0.06970 0.07135 0.08030 0.08755 0.09308 0.09570 0.13052 0.14053 0.15442 0.15582 0.15630 0.15823 0.15953 0.15956 0.15970 0.15988 0.15994 0.15997 0.16000 0.16004 0.16006 0.16011 0.16022 0.16035 0.16062 0.16120 0.16169 0.16244 0.16392 0.18630 0.19117 0.20053 0.21701 0.21928 0.21991 0.22088 0.22557 0.23316 0.23455 0.23660 0.23873 0.24324 0.25017 0.25391 0.25834 0.27300 0.29469 0.30642 0.30970 0.31076 0.31157 0.31307 0.32252 0.34235 0.34428 0.34519 0.34539 0.34547 0.34562 0.34607 0.34634 0.34794 0.34981 0.35143 0.35335 0.35496 0.35559 0.35628 0.35650 0.35666 0.35695 0.35713 0.35736 0.35745 0.35759 0.36324 0.37215 0.38898 0.41046 0.42006 0.42668 0.43171 0.43409 0.44749 0.46962 0.47424 0.47653 0.47697 0.47752 0.48093 0.48240 0.48520 0.50955 0.51100 0.58667 1.01958 1.11174 1.35725 -2.34692832e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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1.87814 1.87827 2.11658 1.90933 2.25699 1.97605 1.83694 1.91873 1.93456 1.91234 1.88200 2.09468 2.07702 2.11144 2.07617 2.10113 2.10578 2.08116 2.09950 2.10252 2.15309 2.02135 2.10827 2.10497 2.09198 2.08621 2.08433 2.07975 2.11907 2.05617 2.10596 2.11920 2.07891 2.08359 2.12068 2.07650 2.09005 2.11662 2.09899 2.08627 2.09789 2.10077 2.08527 2.09712 2.09193 2.09600 2.09525 3.14180 3.11080 0.05984 -3.05822 1.33001 -2.83760 -0.81512 0.22318 -2.95179 -2.05411 1.15196 -2.56680 -0.03352 0.00951 2.54279 0.06041 2.50080 -2.33523 0.10516 -2.73267 -0.62243 1.49010 -1.49550 0.61474 2.72727 0.92669 3.03693 -1.13372 2.70192 -1.51468 0.59808 1.49498 -2.72163 -0.60886 -0.95873 1.10785 -3.06257 2.44318 -0.14026 0.03726 -2.54617 -2.77916 -0.67904 1.43574 -1.55630 0.54382 2.65860 0.91847 3.01860 -1.14981 -1.55332 0.56190 2.67332 -2.82190 -0.70668 1.40474 1.02860 -3.13936 -1.02794 2.23192 -0.88367 -2.81595 0.35164 -0.21807 2.94952 0.33650 -2.81545 -1.72307 1.40816 2.48517 -0.66678 3.13255 -0.02447 0.00152 3.12769 -3.12597 0.01891 0.00516 -3.13315 3.09844 -0.00818 -0.02768 -3.13430 -0.00533 -3.13993 3.13297 -0.00163 -3.10111 0.03072 0.00803 3.13986 -0.00118 -3.13278 3.13345 0.00185 -3.07821 0.06144 -0.00160 3.13804 3.08472 -0.06164 0.00996 -3.13640 -0.00687 -3.14056 3.13671 0.00302 -0.00992 3.13932 3.13652 0.00257 0.00686 -3.13541 3.14049 -0.00177 0.00165 -3.13926 3.13555 -0.00537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000853 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.118737e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3777 1.4365 1.2117 1.379 1.3928 1.152 1.5068 1.5531 1.5188 1.5201 1.5375 1.5222 1.5202 1.4656 1.083 1.094 1.0876 1.0953 1.0938 1.0957 1.0899 1.0946 1.0899 1.0954 1.0953 1.0863 1.0947 1.5261 1.4692 1.094 1.3941 1.3935 1.3939 1.081 1.3947 1.0842 1.3957 1.3905 1.0841 1.0836 1.3901 1.3929 1.3951 1.0834 1.3935 1.0837 1.3945 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 49 116.0537 120.275 120.4936 120.7096 119.4874 115.3958 111.497 119.9134 120.4895 115.1676 120.6953 111.0951 121.0964 114.1825 124.4619 115.6639 112.6613 109.9045 113.8266 109.4096 107.7144 107.6938 108.0968 109.9184 110.0091 113.3068 107.6793 107.6963 108.0455 109.8218 113.3205 110.1524 107.5769 107.7354 108.0471 109.0913 113.9774 110.0234 108.3196 107.6099 107.6172 121.2716 109.3963 129.3154 113.218 105.2469 109.9354 110.8426 109.5703 107.8312 120.0175 119.0029 120.9769 118.9554 120.3877 120.6509 119.2416 120.2919 120.4663 123.3625 115.8147 120.7947 120.6059 119.8616 119.5313 119.4232 119.1602 121.4142 117.8074 120.6642 121.4223 119.1119 119.3814 121.5066 118.9738 119.7498 121.2758 120.2637 119.5347 120.2 120.3651 119.4783 120.1552 119.8595 120.092 120.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 -1 180.0067 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 3.4311 -175.2173 76.1981 -162.5897 -46.7104 12.8104 -169.1046 -117.7182 65.9743 -147.0673 -1.92 0.5439 145.6912 3.4595 143.2836 -133.8036 6.0206 -156.546 -35.6385 85.4006 -85.6626 35.2449 156.284 53.1222 174.0297 -64.9312 154.8303 -86.7638 34.2899 85.6774 -155.9167 -34.863 -54.9107 63.4951 -175.4511 139.9838 -8.0324 2.133 -145.8833 -159.2288 -38.9007 82.2683 -89.1644 31.1637 152.3327 52.6295 172.9576 -65.8734 -89.0072 32.1882 153.1612 -161.6905 -40.4951 80.4779 58.9253 -179.8793 -58.9063 127.8882 -50.6187 -161.3312 20.162 -12.487 169.0061 19.2689 -161.3235 -98.7335 80.6741 142.3793 -38.2131 179.4856 -1.4002 0.0899 179.2041 -179.1079 1.0801 0.2938 -179.5181 177.5228 -0.4702 -1.5889 -179.582 -0.3051 -179.9039 179.5066 -0.0923 -177.6778 1.7624 0.4603 179.9005 -0.0669 -179.4941 179.5333 0.1061 -176.3674 3.5195 -0.0894 179.7975 176.7426 -3.531 0.5701 -179.7034 -0.3966 -179.943 179.7189 0.1726 -0.5692 179.8688 179.7086 0.1466 0.3944 -179.6451 179.9377 -0.1018 0.0951 -179.8654 179.6542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0562047721 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:.0928,1.9388,.7672;.7069,2.0702,-1.3741;-2.3846,-2.2943,-.6246;-2.2488,3.3231,2.6237;2.9208,.0258,-.2976;3.5946,1.3571,-.3994;2.2468,1.2652,.3014;2.3332,-.6384,-1.5205;3.4022,-1.0014,.7025;4.7676,1.6759,.5038;3.7462,2.0508,-1.7345;.9909,1.7971,-.2367;-1.1927,2.4029,.4168;-2.0993,1.3323,-.1614;-1.768,2.9133,1.6646;-1.7628,-.0129,-.0829;-3.2905,1.7359,-.7472;-2.6372,-.9582,-.6084;-4.1579,.7788,-1.2521;-3.8398,-.5661,-1.1861;-1.3204,-2.8255,.0603;-.315,-3.4367,-.6725;-1.2875,-2.8141,1.4482;.735,-4.0531,-.0049;-.2262,-3.4218,2.103;.7855,-4.0433,1.3819;2.292,1.3089,1.384;1.5095,-1.295,-1.2341;1.955,.0447,-2.2752;3.0924,-1.262,-1.9979;2.604,-1.7123,.9263;4.2413,-1.5696,.2945;3.7225,-.5697,1.6487;4.9208,2.7558,.5525;4.6391,1.3253,1.5262;5.6856,1.232,.1124;4.7166,1.7895,-2.1625;2.991,1.799,-2.4717;3.7311,3.1349,-1.6066;-1.1345,3.2465,-.2805;-.8346,-.3228,.3787;-3.5431,2.7874,-.8079;-5.0912,1.0837,-1.7068;-4.5126,-1.3136,-1.5873;-.3595,-3.4388,-1.7544;-2.0822,-2.3417,2.0124;1.5183,-4.5356,-.575;-.1953,-3.4137,3.1847;1.6076,-4.5197,1.8996; 0.000000 2.231482 0.000000 5.098477 5.400726 0.000000 3.293354 5.127239 6.490368 0.000000 3.576459 3.199976 5.799721 6.792024 0.000000 3.736581 3.130133 7.009604 6.866638 1.495594 0.000000 2.304434 2.413818 5.914199 5.462519 1.532737 1.521873 0.000000 4.110336 3.162714 5.079600 7.339115 1.510523 2.613398 2.636333 0.000000 4.427289 4.583850 6.076164 7.370610 1.512326 2.610293 2.575531 2.493241 0.000000 4.689557 4.491246 8.257691 7.512525 2.603035 1.514320 2.562015 3.921677 3.011909 0.000000 4.429296 3.060718 7.595964 7.520265 2.616617 1.512223 2.647679 3.045316 3.920889 2.488727 0.000000 1.354375 1.203736 5.318271 4.583249 2.620291 2.645694 1.466205 3.062945 3.811571 3.850529 3.146429 0.000000 1.410956 2.631853 4.956753 2.613876 4.804409 4.967781 3.624657 5.043312 5.725745 6.005126 5.398683 2.358427 0.000000 2.456753 3.144814 3.667139 3.426718 5.189084 5.698952 4.371183 5.037615 6.038071 6.907575 6.096008 3.125838 1.517428 0.000000 2.284176 4.008641 5.721889 1.148527 5.845738 5.953102 4.548967 6.291164 6.555984 6.752216 6.534866 3.531549 1.465677 2.437948 0.000000 2.824070 3.479320 2.425869 4.323296 4.688629 5.538844 4.225883 4.385745 5.317013 6.770660 6.110299 3.298844 2.532019 1.388842 3.408317 0.000000 3.712425 4.060080 4.132543 3.868809 6.458117 6.904371 5.655398 6.153176 7.374751 8.154902 7.112695 4.312201 2.490184 1.387532 3.085685 2.415294 0.000000 4.211636 4.576034 1.359903 5.378286 5.652936 6.651283 5.442842 5.063497 6.180145 7.937615 7.146326 4.570830 3.799287 2.394812 4.572759 1.390749 2.775585 0.000000 4.846930 5.034800 3.603106 5.014006 7.182381 7.820754 6.608406 6.649471 8.009073 9.140753 8.020401 5.345893 3.770414 2.394619 4.333060 2.780426 1.386826 2.396694 0.000000 5.055287 5.259078 2.327943 5.671998 6.844347 7.719350 6.527880 6.182471 7.496824 9.053693 8.043436 5.460926 4.288578 2.771878 4.952306 2.416002 2.406958 1.390573 1.383627 0.000000 5.019553 5.489542 1.372486 6.725904 5.123041 6.470150 5.432978 4.542155 5.103208 7.584380 7.257420 5.176740 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4.308659 4.306961 2.483488 2.484035 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:-.6104,-1.7502,1.0544;-1.3891,-2.0536,-1.0434;2.872,1.3077,-1.0586;1.4209,-3.4385,3.0621;-2.7193,.7909,-.396;-3.815,-.229,-.2243;-2.4596,-.4814,.4561;-2.0178,.9508,-1.7336;-2.7481,2.099,.3777;-4.9726,.0527,.7232;-4.2647,-1.083,-1.3988;-1.4923,-1.4955,.027;.4685,-2.6489,.7514;1.5713,-2.0051,-.0843;.9872,-3.0834,2.0556;1.6842,-.6166,-.1392;2.4619,-2.8249,-.7746;2.7063,-.0522,-.9007;3.483,-2.2421,-1.5248;3.6115,-.8591,-1.5917;2.1767,2.199,-.2449;1.2808,3.0698,-.8543;2.435,2.2623,1.1224;.6268,4.0251,-.0759;1.7685,3.2138,1.8919;.8652,4.0967,1.2963;-2.4302,-.302,1.5237;-1.0285,1.3934,-1.5848;-1.8845,.0166,-2.2742;-2.5951,1.6317,-2.3682;-1.7323,2.4894,.4876;-3.3342,2.8456,-.1698;-3.1749,2.0004,1.3757;-5.4551,-.8873,1.0095;-4.6672,.5582,1.6392;-5.7241,.6756,.2262;-5.0636,-.5609,-1.9363;-3.4726,-1.3145,-2.1051;-4.674,-2.0318,-1.0373;.0839,-3.5321,.2328;.9803,.0107,.3897;2.359,-3.9033,-.7304;4.1806,-2.8703,-2.067;4.3948,-.3923,-2.177;1.1073,2.9934,-1.921;3.1424,1.5731,1.5685;-.0741,4.7072,-.5439;1.9617,3.2689,2.9575;.3511,4.8364,1.8995; 0.2231113 0.1847784 0.1287177 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. 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= 5.51D-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 -1.30763130e+00 1.56377019e+00 -6.22795627e-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 0.003265863 -0.002306565 0.013134914 -0.001805780 0.002878382 -0.015183982 -0.007385259 -0.007643689 -0.006415916 -0.003383810 0.002708843 0.007135906 0.001074567 -0.006707363 -0.001949568 0.005568737 0.002965926 -0.002383522 -0.005836889 0.004427939 0.006248784 -0.002614803 -0.002056571 -0.003919039 0.000583899 -0.002976505 0.003886817 0.002986004 0.001022676 0.003679670 -0.000058470 0.001664500 -0.004522488 0.010887606 -0.004171247 0.002143240 -0.009495694 0.005610612 -0.000312464 -0.000201095 0.000067847 -0.001323471 0.001378544 0.000326590 -0.003162474 0.004905992 -0.001198964 0.002655918 -0.001617789 0.004743851 -0.000944518 -0.002509128 0.007001394 0.000265183 -0.004257211 0.001336060 -0.002134876 -0.003819583 -0.002354887 -0.002369693 0.006884257 -0.002494552 0.003687125 0.000404282 -0.001334168 -0.004940446 -0.003521337 0.001453832 0.003463351 0.003558613 -0.001948152 -0.002358500 0.000267163 0.000164931 0.005123628 0.003733408 -0.002197028 0.002026371 -0.001537532 0.000319211 -0.000837295 -0.001061192 -0.000922877 0.000869005 -0.000790297 0.002393530 0.000359174 0.001878537 -0.001142822 -0.000441346 -0.001461960 -0.000994011 -0.000140796 0.001575537 -0.000862526 -0.001340107 0.000603655 0.001041438 0.000786580 -0.000015656 0.002104516 -0.000331003 -0.000572502 -0.000799480 0.001017109 0.001537076 -0.001053626 -0.001184686 0.002223140 -0.000674743 -0.000423308 -0.002313040 -0.000369220 0.000602547 -0.000223726 0.001953902 0.000738774 0.001891932 -0.001292071 -0.000176884 -0.000175588 0.000517617 -0.000529608 0.000080725 0.001096744 0.000168965 -0.001289655 0.000435657 -0.000733579 0.000542457 -0.001513033 0.000132292 -0.001192129 0.000962536 -0.000546296 -0.000957360 0.000939843 -0.001081127 0.001106529 -0.000489035 -0.000749837 -0.000007701 -0.000060337 0.001599984 0.001166663 -0.000574905 0.000711490 0.015183982 0.003351351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1132.95527704792 -1132.95528252154 -0.000005473623 -1132.95528251040 0.000000011144 -1132.95528257293 -0.000000062530 -1132.95528257471 -0.000000001774 -1132.95528257574 -0.000000001031 -1132.95528257559 0.000000000146 -1132.95528257559 -0.000000000004 -1132.95528258 8 1.128027454720e+03 -7.277939596218e+03 2.696248121645e+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) PT615917.500S 2024-09-20T04:12:51.000 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 0.164822 -0.232432 0.011523 -0.353699 0.396913 0.484099 0.090135 -0.763873 -0.544491 -0.527337 -0.651144 -0.889618 0.920749 0.697040 -0.487804 1.086671 -0.396539 -1.274375 -0.181159 -0.721142 -0.207672 -0.008520 -0.207061 0.018721 -0.063933 -0.240731 0.192040 0.190729 0.156448 0.163416 0.181529 0.160099 0.149215 0.157292 0.147052 0.160718 0.155102 0.151865 0.160366 0.254665 0.198922 0.155874 0.164703 0.161671 0.166560 0.169290 0.160980 0.161619 0.160705 -0.00000 -19.18579 -19.17196 -19.12574 -14.33369 -10.31717 -10.28847 -10.24961 -10.24141 -10.23320 -10.20583 -10.19805 -10.19565 -10.18656 -10.18491 -10.18406 -10.18223 -10.18173 -10.18122 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3.54468 3.55593 3.60332 3.62284 3.62435 3.65949 3.67194 3.68410 3.71137 3.72245 3.73164 3.79174 3.80414 3.81811 3.83543 3.85613 3.85975 3.87544 3.89502 3.90430 3.97713 3.98978 4.01368 4.02729 4.03327 4.03717 4.08108 4.10248 4.14926 4.15243 4.17749 4.18466 4.19234 4.26495 4.27479 4.32898 4.34604 4.58486 4.59548 4.62581 4.83800 4.85728 5.12880 5.14469 5.16132 5.31103 5.42540 5.44398 5.66584 5.89091 5.90525 23.61871 23.63290 23.76199 23.79433 23.82099 23.86861 23.94109 23.95118 23.95644 23.96648 23.98179 23.98845 24.00399 24.00718 24.02319 24.07421 24.07555 24.09070 24.09859 24.18415 24.19389 24.35534 35.88084 49.93452 49.98424 50.03636 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 0.131329 -0.227168 0.003202 -0.339771 0.310354 0.603369 0.013716 -0.787585 -0.475357 -0.529106 -0.662249 -0.822311 0.969245 0.791051 -0.532910 1.001338 -0.140423 -1.574763 -0.307578 -0.562710 -0.298986 -0.004279 -0.061236 -0.068397 -0.116692 -0.201054 0.192467 0.170235 0.157454 0.164560 0.187586 0.160846 0.149036 0.158220 0.146991 0.160951 0.157409 0.152837 0.158737 0.250818 0.202978 0.156075 0.167895 0.163655 0.169704 0.170224 0.166937 0.163818 0.159541 -0.00000 -1.26303240e+00 1.55162969e+00 -7.38274703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2103 3.9438 -1.8765 5.4205 -146.3592 -153.2118 -167.9215 -6.7809 -9.4723 15.6282 9.4716 2.6191 -12.0907 -6.7809 -9.4723 15.6282 -45.6941 21.0417 -51.1935 -29.8561 -16.0019 -21.4223 -16.1736 79.7374 -45.8200 51.7404 -6023.6770 -4716.9819 -1823.7597 -78.6671 -112.1354 -90.1252 241.6148 -99.3937 244.7874 -1901.3693 -1287.8360 -1242.6831 102.3323 -129.1529 86.7573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1132.9552826 7.858E-9 5.752E-6 10.4853825,-2.6521797,-7.8332028,-1.6570677,9.8669526,-9.3722609 C01 [X(C22H23N1O3)] 1.6682706 -1.136403 -0.6879801 -0.000010720 0.000008266 0.000009863 0.000001479 0.000002106 0.000007744 -0.000000208 -0.000006093 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Gaussian 16 GINC-DEPAZ19 ALCAMI Optimization Fenpropathrin CONF1 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:.1278,1.9131,.8784;.6727,2.2133,-1.2923;-2.2494,-2.3174,-.6688;-2.2556,3.0737,2.8735;2.8876,.038,-.4909;3.5954,1.3681,-.499;2.2628,1.2466,.2581;2.22,-.4875,-1.7499;3.3765,-1.0962,.3952;4.8212,1.5811,.378;3.6894,2.184,-1.7783;.9992,1.8416,-.1862;-1.198,2.3779,.5786;-2.0642,1.3247,-.1067;-1.7734,2.7662,1.8734;-1.7186,-.0234,-.0248;-3.2031,1.7324,-.7984;-2.5314,-.9677,-.6498;-4.0085,.7723,-1.4106;-3.6799,-.577,-1.34;-1.2662,-2.8412,.1672;-.1617,-3.4408,-.427;-1.4301,-2.8303,1.5504;.802,-4.0419,.383;-.4562,-3.4249,2.3503;.6597,-4.0319,1.7703;2.3399,1.1881,1.3368;1.4375,-1.2048,-1.4849;1.7649,.2876,-2.3621;2.9604,-1.0136,-2.3619;2.5503,-1.7772,.6188;4.1505,-1.6715,-.125;3.7902,-.7545,1.3439;4.9812,2.652,.5385;4.738,1.1103,1.3574;5.713,1.1809,-.1163;4.5912,1.8892,-2.3257;2.8354,2.0682,-2.4395;3.7807,3.2481,-1.5383;-1.1465,3.2738,-.0473;-.8259,-.328,.5035;-3.4572,2.7845,-.8616;-4.8961,1.0784,-1.9527;-4.2918,-1.3331,-1.8176;-.0691,-3.4328,-1.5064;-2.3042,-2.3593,1.9846;1.6666,-4.5107,-.0731;-.5745,-3.4193,3.4282;1.4132,-4.4949,2.3974; Optimization Fenpropathrin CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3777 1.4365 1.2117 1.379 1.3928 1.152 1.5068 1.5531 1.5188 1.5201 1.5375 1.5222 1.5202 1.4656 1.083 1.094 1.0876 1.0953 1.0938 1.0957 1.0899 1.0946 1.0899 1.0954 1.0953 1.0863 1.0947 1.5261 1.4692 1.094 1.3941 1.3935 1.3939 1.081 1.3947 1.0842 1.3957 1.3905 1.0841 1.0836 1.3901 1.3929 1.3951 1.0834 1.3935 1.0837 1.3945 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 49 116.0537 120.275 120.4936 120.7096 119.4874 115.3958 111.497 119.9134 120.4895 115.1676 120.6953 111.0951 121.0964 114.1825 124.4619 115.6639 112.6613 109.9045 113.8266 109.4096 107.7144 107.6938 108.0968 109.9184 110.0091 113.3068 107.6793 107.6963 108.0455 109.8218 113.3205 110.1524 107.5769 107.7354 108.0471 109.0913 113.9774 110.0234 108.3196 107.6099 107.6172 121.2716 109.3963 129.3154 113.218 105.2469 109.9354 110.8426 109.5703 107.8312 120.0175 119.0029 120.9769 118.9554 120.3877 120.6509 119.2416 120.2919 120.4663 123.3625 115.8147 120.7947 120.6059 119.8616 119.5313 119.4232 119.1602 121.4142 117.8074 120.6642 121.4223 119.1119 119.3814 121.5066 118.9738 119.7498 121.2758 120.2637 119.5347 120.2 120.3651 119.4783 120.1552 119.8595 120.092 120.0485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 46 46 -1 -2 180.0067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2398 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 3.4311 -175.2173 76.1981 -162.5897 -46.7104 12.8104 -169.1046 -117.7182 65.9743 -147.0673 -1.92 0.5439 145.6912 3.4595 143.2836 -133.8036 6.0206 -156.546 -35.6385 85.4006 -85.6626 35.2449 156.284 53.1222 174.0297 -64.9312 154.8303 -86.7638 34.2899 85.6774 -155.9167 -34.863 -54.9107 63.4951 -175.4511 139.9838 -8.0324 2.133 -145.8833 -159.2288 -38.9007 82.2683 -89.1644 31.1637 152.3327 52.6295 172.9576 -65.8734 -89.0072 32.1882 153.1612 -161.6905 -40.4951 80.4779 58.9253 -179.8793 -58.9063 127.8882 -50.6187 -161.3312 20.162 -12.487 169.0061 19.2689 -161.3235 -98.7335 80.6741 142.3793 -38.2131 179.4856 -1.4002 0.0899 179.2041 -179.1079 1.0801 0.2938 -179.5181 177.5228 -0.4702 -1.5889 -179.582 -0.3051 -179.9039 179.5066 -0.0923 -177.6778 1.7624 0.4603 179.9005 -0.0669 -179.4941 179.5333 0.1061 -176.3674 3.5195 -0.0894 179.7975 176.7426 -3.531 0.5701 -179.7034 -0.3966 -179.943 179.7189 0.1726 -0.5692 179.8688 179.7086 0.1466 0.3944 -179.6451 179.9377 -0.1018 0.0951 -179.8654 179.6542 -0.3064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00023 0.00113 0.00131 0.00141 0.00197 0.00219 0.00363 0.00876 0.01407 0.01579 0.01725 0.01743 0.01752 0.01841 0.01861 0.01887 0.01924 0.02038 0.02273 0.02293 0.02343 0.02398 0.02461 0.02536 0.02571 0.02640 0.02780 0.02944 0.02975 0.03084 0.03428 0.03824 0.04001 0.04298 0.04358 0.04410 0.04534 0.04547 0.04648 0.04683 0.04769 0.04846 0.05946 0.06230 0.06359 0.06959 0.07247 0.07742 0.09122 0.10548 0.10827 0.10971 0.11077 0.11203 0.11295 0.11699 0.11889 0.11945 0.12081 0.12126 0.12261 0.12302 0.12417 0.12703 0.13249 0.13433 0.14196 0.14324 0.14961 0.15124 0.15384 0.16237 0.16484 0.16754 0.17086 0.17247 0.17987 0.18045 0.18885 0.19162 0.19311 0.19443 0.19500 0.20322 0.20925 0.21640 0.21818 0.22540 0.24074 0.25556 0.27129 0.27899 0.28818 0.29074 0.29105 0.30099 0.30719 0.30943 0.32161 0.32332 0.32632 0.32740 0.32799 0.32854 0.32899 0.33323 0.33457 0.33603 0.33777 0.33892 0.34353 0.34985 0.35119 0.35475 0.35505 0.35516 0.35599 0.35685 0.35790 0.35825 0.35905 0.35988 0.36034 0.36149 0.36497 0.38558 0.39182 0.40029 0.40809 0.42836 0.43260 0.45878 0.46230 0.46418 0.46476 0.48218 0.50669 0.51083 0.82028 0.87577 1.25157 Angle between quadratic step and forces= 82.83 degrees. 1 2 3 0.00381386 0.00001795 0.00000000 0.00000350 0.00000002 0.00000002 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 2.60348 2.71460 2.28972 2.60600 2.63209 2.17705 2.84739 2.93502 2.87006 2.87254 2.90540 2.87659 2.87271 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1.10729 -3.06315 2.44263 -0.14019 0.03676 -2.54606 -2.77966 -0.67955 1.43524 -1.55685 0.54326 2.65805 0.91786 3.01797 -1.15043 -1.55400 0.56119 2.67266 -2.82248 -0.70730 1.40417 1.02807 -3.13994 -1.02847 2.23367 -0.88229 -2.81419 0.35304 -0.21693 2.95030 0.33688 -2.81533 -1.72271 1.40827 2.48559 -0.66662 3.13223 -0.02475 0.00147 3.12767 -3.12563 0.01921 0.00524 -3.13310 3.09903 -0.00819 -0.02713 -3.13435 -0.00537 -3.13993 3.13297 -0.00159 -3.10163 0.03016 0.00808 3.13987 -0.00120 -3.13276 3.13338 0.00182 -3.07818 0.06144 -0.00153 3.13809 3.08467 -0.06168 0.00984 -3.13652 -0.00685 -3.14057 3.13676 0.00304 -0.00985 3.13937 3.13658 0.00261 0.00678 -3.13546 3.14045 -0.00179 0.00168 -3.13926 3.13559 -0.00535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.015174 0.003817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.938705e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 93 93 2320.7621259806 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 -0.0560402046 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.258159 0.000000 5.093375 5.427310 0.000000 3.317770 5.164242 6.450743 0.000000 3.606632 3.206217 5.654046 6.854702 0.000000 3.770778 3.144101 6.911859 6.965396 1.506772 0.000000 2.321066 2.422107 5.824247 5.531197 1.553145 1.537472 0.000000 4.129008 3.146135 4.949082 7.354531 1.518772 2.626697 2.653517 0.000000 4.454639 4.594683 5.854491 7.433058 1.520084 2.630665 2.597683 2.511843 0.000000 4.731679 4.516536 8.141737 7.650875 2.622056 1.522226 2.582938 3.946264 3.042232 0.000000 4.451646 3.055736 7.534180 7.600937 2.627861 1.520174 2.657239 3.049083 3.947341 2.508751 0.000000 1.377703 1.211668 5.299409 4.633985 2.629021 2.657466 1.465644 3.059431 3.823644 3.872178 3.144724 0.000000 1.436506 2.650800 4.970702 2.620976 4.828117 5.015671 3.655047 5.031417 5.747092 6.074964 5.429463 2.387486 0.000000 2.474113 3.112237 3.689914 3.460804 5.130586 5.673282 4.343010 4.933423 5.976101 6.907138 6.052818 3.107674 1.526148 0.000000 2.309162 4.038715 5.703766 1.152044 5.895599 6.033824 4.605351 6.297837 6.604922 6.865076 6.596726 3.575546 1.469224 2.466443 0.000000 2.823987 3.511139 2.441107 4.275583 4.630052 5.513543 4.188583 4.324797 5.223705 6.745730 6.098684 3.300076 2.530135 1.394149 3.374660 0.000000 3.733488 3.936651 4.162615 4.022406 6.329414 6.814774 5.588195 5.936630 7.260636 8.111436 6.976456 4.248024 2.516577 1.393484 3.201781 2.425955 0.000000 4.207818 4.560491 1.379036 5.368676 5.513780 6.558659 5.358345 4.900694 6.001038 7.849408 7.064360 4.535625 3.805266 2.401732 4.569832 1.393922 2.786314 0.000000 4.863143 4.899474 3.631988 5.169427 6.995799 7.681486 6.506857 6.363759 7.828894 9.045276 7.834970 5.264950 3.799221 2.405401 4.444820 2.792458 1.394750 2.405875 0.000000 5.061604 5.170406 2.350712 5.754077 6.650560 7.577556 6.418291 5.914787 7.285130 8.937349 7.881711 5.392022 4.309519 2.783494 5.013726 2.425464 2.419460 1.395660 1.390536 0.000000 5.005221 5.606938 1.392843 6.579409 5.096687 6.465044 5.401121 4.622615 4.965057 7.527085 7.320887 5.213930 5.235745 4.250466 5.883142 2.860280 5.059806 2.403846 4.802866 3.636508 0.000000 5.518319 5.780470 2.383045 7.597074 4.626413 6.102964 5.321577 4.017994 4.323455 7.120136 6.949462 5.413750 5.995171 5.141166 6.812926 3.776721 6.012436 3.432392 5.789268 4.627333 1.390111 0.000000 5.037736 6.159669 2.420555 6.106505 5.571045 6.861691 5.650594 5.450146 5.238860 7.740422 7.901479 5.544746 5.303243 4.517991 5.616361 3.231558 5.429424 3.086000 5.328686 4.300375 1.392898 2.427243 0.000000 6.013500 6.476989 3.659425 8.135285 4.664619 6.152175 5.487989 4.381047 3.912238 6.911729 7.195144 5.914240 6.726987 6.103707 7.429969 4.761048 7.125937 4.650743 7.038127 5.921288 2.401184 1.395081 2.795182 0.000000 5.567945 6.806833 3.682002 6.763398 5.589704 6.892541 5.795985 5.709790 4.892345 7.536637 8.105009 6.023969 6.112489 5.584029 6.347655 4.336432 6.637596 4.398357 6.661876 5.667550 2.400554 2.792886 1.393541 2.415324 0.000000 6.035036 6.955759 4.165474 7.759220 5.161437 6.551986 5.720108 5.233412 4.229732 7.124795 7.772323 6.200089 6.779171 6.295679 7.221159 4.994591 7.399057 5.042761 7.415573 6.359376 2.774240 2.419076 2.420616 1.394527 1.396427 0.000000 2.372592 3.277599 6.113319 5.199541 2.227839 2.231368 1.083009 3.514186 2.679370 2.688985 3.537926 2.131700 3.808804 4.636577 4.438192 4.448872 5.964865 5.685362 6.929892 6.820383 5.532310 5.549319 5.514174 5.534197 5.488616 5.500852 0.000000 4.125804 3.507920 3.936741 7.137259 2.152898 3.499703 3.119071 1.094035 2.703037 4.762409 4.079301 3.340505 4.903027 4.534298 6.112083 3.672688 5.534777 4.062785 5.794332 5.157809 3.566168 2.945589 4.480976 3.455784 4.819146 4.381091 3.808151 0.000000 3.977919 2.458834 5.076265 7.165101 2.196355 2.826504 2.834305 1.087559 3.480664 4.303732 2.764224 2.781302 4.668594 4.563387 6.050061 4.206487 5.404972 4.792279 5.871378 5.606936 5.037286 4.621380 5.936110 5.216074 6.397092 6.079150 3.850117 1.761750 0.000000 5.204789 4.097665 5.631108 8.445287 2.147520 3.089692 3.529891 1.095255 2.789611 4.207401 3.331170 4.090505 6.118935 5.983355 7.391531 5.323135 6.926337 5.752711 7.256796 6.732641 5.253653 4.402595 6.154980 4.622137 6.300220 5.610579 4.348930 1.767728 1.767023 0.000000 4.422032 4.806409 4.998719 7.191058 2.154038 3.497787 3.058774 2.717099 1.093782 4.061141 4.768034 4.018624 5.596078 5.607256 6.396176 4.659715 6.886718 5.299862 7.323712 6.640191 3.987682 3.349055 4.221489 2.870736 3.840872 3.159804 3.058194 2.447723 3.710209 3.104154 0.000000 5.480760 5.343150 6.455392 8.517380 2.156659 3.112449 3.496522 2.787220 1.095750 3.358907 4.220252 4.719762 6.745290 6.899249 7.666791 6.096883 8.131116 6.739344 8.613645 7.999289 5.549235 4.670833 5.940817 4.133928 5.515722 4.620560 3.686786 3.070388 3.812296 2.617805 1.767760 0.000000 4.554817 5.047412 6.555192 7.317530 2.193043 2.817830 2.741633 3.479671 1.089873 2.729694 4.288728 4.107413 5.939680 6.379725 6.605271 5.723112 7.725286 6.631969 8.410633 7.939540 5.595130 5.096009 5.621670 4.545240 5.116187 4.552267 2.424297 3.706736 4.349983 3.806434 1.763208 1.768719 0.000000 4.921108 4.701820 8.856357 7.615831 3.503764 2.155337 3.073023 4.766292 4.079771 1.094642 2.693568 4.127764 6.185361 7.198271 6.886187 7.236161 8.343578 8.423393 9.388694 9.432330 8.327238 8.031421 8.496186 7.892938 8.353261 8.054067 3.123615 5.614860 4.934440 5.092456 5.053064 4.452322 3.697553 0.000000 4.704070 4.976351 8.042341 7.420493 2.826735 2.195118 2.711775 4.306792 2.765503 1.089877 3.476332 4.110522 6.119582 6.961258 6.738457 6.699481 8.251991 7.822500 9.180319 8.999070 7.285681 6.921240 7.322008 6.556432 6.966622 6.576162 2.399486 4.932698 4.832290 4.637286 3.697186 3.206426 2.091945 1.762562 0.000000 5.720164 5.277594 8.714559 8.718919 3.070770 2.160061 3.471066 4.201535 3.302372 1.095355 2.804138 4.760380 7.048182 7.778482 7.906843 7.529045 8.959104 8.536447 9.815808 9.633942 8.060155 7.481188 8.360123 7.186410 8.084310 7.501225 3.672783 5.083687 4.629144 4.175569 4.392366 3.252305 3.094382 1.768768 1.768420 0.000000 5.494484 4.065373 8.199705 8.678326 3.113805 2.144728 3.537018 3.406283 4.217970 2.730895 1.095318 4.181153 6.495225 7.038218 7.675290 6.983222 7.944051 7.855034 8.720096 8.686987 7.930943 7.389421 8.576378 7.541416 8.693718 8.203244 4.355906 4.497217 3.248736 3.329709 5.126133 4.208999 4.593148 2.989619 3.767433 2.577142 0.000000 4.285388 2.452453 6.944413 7.426860 2.814493 2.198399 2.877523 2.717696 4.282703 3.481194 1.086251 2.915557 5.047102 5.477330 6.350632 5.562805 6.266572 6.420461 7.041163 7.117220 6.907968 6.586452 7.622972 7.030960 7.996942 7.724445 3.909059 3.684754 2.079049 3.085273 4.921472 4.590340 4.815962 3.716701 4.353609 3.803272 1.768504 0.000000 4.578987 3.284943 8.251919 7.478758 3.492822 2.156113 3.088249 4.054078 4.772303 2.744761 1.094673 3.397557 5.479573 6.317580 6.536106 6.575408 7.184593 7.642329 8.174251 8.386343 8.090713 7.843397 8.581412 8.106088 8.809212 8.584088 3.819180 5.032050 3.675166 4.417417 5.605393 5.131931 4.932408 2.471786 3.724500 3.166901 1.767348 1.760120 0.000000 2.081379 2.446250 5.732751 3.130720 5.190448 5.130372 3.978163 5.327255 6.304763 6.217630 5.250726 2.583492 1.094029 2.155126 2.083247 3.346557 2.677609 4.502329 4.038227 4.787195 6.119900 6.796984 6.316116 7.582942 7.148270 7.742028 4.291920 5.366698 4.769904 6.372289 6.294606 7.247055 6.521775 6.186931 6.425035 7.171972 6.326857 4.799175 5.147925 0.000000 2.464276 3.453857 2.712651 4.385492 3.861679 4.840403 3.475584 3.792194 4.273437 5.962376 5.648433 2.917831 2.732423 2.153376 3.514073 1.081031 3.404565 2.155939 3.873450 3.406665 2.573520 3.316046 2.778990 4.056802 3.624693 4.186962 3.607636 3.137783 3.911892 4.797603 3.675895 5.192742 4.711318 6.527184 5.809910 6.739275 6.501161 5.273358 6.178878 3.657728 0.000000 4.079073 4.191389 5.246465 3.934320 6.923598 7.202474 6.027992 6.612534 7.958554 8.456688 7.230126 4.604810 2.709868 2.154379 3.211853 3.406984 1.084183 3.870469 2.157362 3.402612 6.124307 7.057094 6.438398 8.141822 7.607842 8.386805 6.402125 6.345146 5.979636 7.606705 7.687002 8.847308 8.361408 8.554746 8.653774 9.339085 8.229277 6.526854 7.284212 2.498353 4.298212 0.000000 5.826737 5.721518 4.492767 5.851964 7.987752 8.619830 7.494348 7.289195 8.870037 10.005478 8.658155 6.201355 4.666030 3.389404 5.219085 3.876540 2.150881 3.387552 1.084091 2.143572 5.747475 6.720488 6.289889 8.008833 7.649081 8.416771 7.949312 6.748822 6.720257 8.140565 8.379461 9.630313 9.469864 10.307404 10.186915 10.767305 9.529148 7.809803 8.953545 4.744413 4.957522 2.484248 0.000000 6.110507 6.123652 2.541586 6.750691 7.428471 8.440470 7.343388 6.566800 7.984676 9.816228 8.721846 6.382294 5.393004 3.866923 6.063807 3.398617 3.408973 2.143800 2.162997 1.083611 3.920174 4.840781 4.666231 6.174674 6.038076 6.683748 7.764315 5.740380 6.293353 7.279594 7.276442 8.616890 8.697540 10.364343 9.878619 10.455094 9.462973 7.921628 9.286017 5.852328 4.290627 4.308683 2.489753 0.000000 5.857020 5.698646 2.588344 8.142387 4.671075 6.123029 5.517965 3.738143 4.576912 7.252900 6.763738 5.541003 6.275800 5.345388 7.263294 4.066887 6.082940 3.587965 5.762920 4.606625 2.141041 1.083427 3.399917 2.167912 3.876090 3.409768 5.936250 2.689673 4.235181 3.970156 3.757467 4.776529 5.494648 8.167725 7.207576 7.526653 7.121274 6.290233 7.710781 6.947488 3.775182 7.109786 6.621924 4.726137 0.000000 5.038989 6.364683 2.654300 5.505428 6.231317 7.407216 6.069653 6.157788 6.032584 8.299318 8.409770 5.768206 5.063799 4.242996 5.154117 3.136369 5.029426 2.988088 4.923364 4.015244 2.147695 3.402283 1.083692 3.878737 2.164343 3.409984 5.879686 5.231745 6.515948 6.958412 5.076464 6.825429 6.334584 8.959976 7.875528 9.012296 9.174672 8.098833 8.993341 6.099227 2.916375 5.990750 5.834227 4.411360 4.281973 0.000000 6.673783 6.905595 4.527811 9.032713 4.728196 6.201793 5.797609 4.393606 3.847363 6.874959 7.198493 6.388275 7.488949 6.926214 8.281121 5.621188 7.950906 5.523551 7.868116 6.757556 3.383288 2.147782 3.879379 1.084201 3.399753 2.154363 5.909101 3.602079 5.317226 4.375192 2.954977 3.772727 4.541621 7.916149 6.563213 6.983491 7.388230 7.088549 8.174089 8.277258 4.903112 8.949601 8.822739 6.974450 2.495812 4.962907 0.000000 5.952217 7.454198 4.561207 6.729965 6.268805 7.465270 6.314296 6.573946 5.496026 7.963732 8.757005 6.573989 6.489757 6.100811 6.489617 4.976297 7.163327 5.144924 7.264723 6.360616 3.383263 3.877254 2.145937 3.399309 1.084374 2.155741 5.839120 5.752477 7.262319 7.197809 4.511523 6.164869 5.522276 8.722204 7.282045 8.559046 9.379313 8.727528 9.385547 7.563298 4.263003 8.074602 8.237666 6.759285 4.960423 2.489827 4.298034 0.000000 6.709841 7.691693 5.249503 8.424368 5.573400 6.893913 6.185730 5.823171 4.406189 7.253282 8.199062 6.855453 7.573766 7.227027 7.946860 5.972302 8.384619 6.106272 8.463997 7.433498 3.858395 3.401225 3.401842 2.153182 2.154431 1.084157 5.854889 5.088958 6.756350 6.096232 3.441287 4.671917 4.555229 8.201495 6.599569 7.551232 8.553564 8.275972 9.002721 8.537016 5.095419 9.345089 9.475833 7.765868 4.308659 4.306961 2.483488 2.484035 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:-.6104,-1.7502,1.0544;-1.3891,-2.0536,-1.0434;2.872,1.3077,-1.0586;1.4209,-3.4385,3.0621;-2.7193,.7909,-.396;-3.815,-.229,-.2243;-2.4596,-.4814,.4561;-2.0178,.9508,-1.7336;-2.7481,2.099,.3777;-4.9726,.0527,.7232;-4.2647,-1.083,-1.3988;-1.4923,-1.4955,.027;.4685,-2.6489,.7514;1.5713,-2.0051,-.0843;.9872,-3.0834,2.0556;1.6842,-.6166,-.1392;2.4619,-2.8249,-.7746;2.7063,-.0522,-.9007;3.483,-2.2421,-1.5248;3.6115,-.8591,-1.5917;2.1767,2.199,-.2449;1.2808,3.0698,-.8543;2.435,2.2623,1.1224;.6268,4.0251,-.0759;1.7685,3.2138,1.8919;.8652,4.0967,1.2963;-2.4302,-.302,1.5237;-1.0285,1.3934,-1.5848;-1.8845,.0166,-2.2742;-2.5951,1.6317,-2.3682;-1.7323,2.4894,.4876;-3.3342,2.8456,-.1698;-3.1749,2.0004,1.3757;-5.4551,-.8873,1.0095;-4.6672,.5582,1.6392;-5.7241,.6756,.2262;-5.0636,-.5609,-1.9363;-3.4726,-1.3145,-2.1051;-4.674,-2.0318,-1.0373;.0839,-3.5321,.2328;.9803,.0107,.3897;2.359,-3.9033,-.7304;4.1806,-2.8703,-2.067;4.3948,-.3923,-2.177;1.1073,2.9934,-1.921;3.1424,1.5731,1.5685;-.0741,4.7072,-.5439;1.9617,3.2689,2.9575;.3511,4.8364,1.8995; 0.2231113 0.1847784 0.1287177 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= 5.51D-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 -1132.95528257567 -1132.95528257530 0.000000000365 -1132.95528258 2 1.128027455278e+03 -7.277939595104e+03 2.696248119974e+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= 2.76D+02 6.48D+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= 6.06D+01 1.02D+00. 147 vectors produced by pass 2 Test12= 5.73D-14 1.00D-09 XBig12= 8.20D-01 8.58D-02. 147 vectors produced by pass 3 Test12= 5.73D-14 1.00D-09 XBig12= 3.52D-03 5.23D-03. 147 vectors produced by pass 4 Test12= 5.73D-14 1.00D-09 XBig12= 8.41D-06 2.28D-04. 126 vectors produced by pass 5 Test12= 5.73D-14 1.00D-09 XBig12= 1.55D-08 9.62D-06. 42 vectors produced by pass 6 Test12= 5.73D-14 1.00D-09 XBig12= 2.27D-11 2.84D-07. 3 vectors produced by pass 7 Test12= 5.73D-14 1.00D-09 XBig12= 3.12D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 906 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.220 -44.736 394.549 -14.011 4.698 346.719 375.367 -46.580 424.289 -12.964 1.624 406.390 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT166010.100S 2024-09-20T17:24:47.000 -19.18579 -19.17196 -19.12574 -14.33369 -10.31717 -10.28847 -10.24961 -10.24141 -10.23320 -10.20583 -10.19805 -10.19565 -10.18656 -10.18491 -10.18406 -10.18223 -10.18173 -10.18122 -10.18022 -10.18017 -10.17994 -10.17750 -10.15693 -10.15627 -10.15440 -10.15360 -1.12504 -1.08920 -1.03999 -0.93391 -0.88613 -0.87859 -0.86306 -0.81372 -0.77130 -0.75869 -0.75535 -0.75376 -0.73630 -0.71556 -0.70002 -0.67252 -0.65678 -0.64217 -0.62480 -0.61707 -0.59469 -0.57235 -0.56055 -0.53732 -0.51899 -0.51617 -0.51165 -0.49608 -0.48830 -0.48466 -0.48027 -0.47366 -0.46916 -0.45388 -0.44928 -0.44516 -0.43710 -0.43167 -0.41813 -0.41717 -0.41064 -0.40768 -0.39764 -0.39354 -0.39196 -0.38959 -0.38286 -0.38048 -0.37799 -0.37484 -0.37234 -0.36913 -0.36776 -0.36641 -0.35985 -0.35781 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24.18415 24.19389 24.35534 35.88084 49.93452 49.98424 50.03636 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 0.131329 -0.227168 0.003202 -0.339771 0.310354 0.603369 0.013716 -0.787585 -0.475357 -0.529107 -0.662249 -0.822311 0.969245 0.791051 -0.532909 1.001338 -0.140423 -1.574763 -0.307578 -0.562710 -0.298987 -0.004279 -0.061236 -0.068397 -0.116692 -0.201053 0.192467 0.170235 0.157454 0.164560 0.187586 0.160846 0.149036 0.158220 0.146991 0.160951 0.157409 0.152837 0.158737 0.250818 0.202978 0.156075 0.167895 0.163655 0.169704 0.170224 0.166937 0.163817 0.159541 -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 0.131329 -0.227168 0.003202 -0.339771 0.310354 0.603369 0.206183 -0.295336 0.022111 -0.062945 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.9197 11.7187 30.2832 36.0826 53.7338 57.4956 58.8215 85.4279 96.3046 135.1266 145.2311 164.3882 165.8386 179.8166 190.7527 200.8075 208.6193 227.8648 239.5331 268.2088 271.9775 287.8543 324.2970 335.9056 360.5422 378.1817 390.1518 399.9818 411.8058 423.3159 425.5440 450.6855 455.9546 464.9874 495.3990 508.6120 570.0375 581.4951 612.3351 623.8410 631.3466 644.5753 666.6506 669.9488 704.7250 706.2173 745.0552 764.2198 787.8769 798.4026 806.3366 846.4997 847.3614 854.8828 891.5119 907.3875 930.9421 936.2031 959.2778 968.0703 971.1784 980.9423 981.7607 990.7133 992.8246 1008.1285 1011.0326 1012.7715 1016.2961 1021.8684 1032.2285 1039.8965 1048.5879 1062.9425 1092.9540 1109.7134 1128.9117 1137.9278 1151.9259 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenpropathrin CONF1 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 2320.7621259806 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 -0.0560402046 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.258159 0.000000 5.093375 5.427310 0.000000 3.317770 5.164242 6.450743 0.000000 3.606632 3.206217 5.654046 6.854702 0.000000 3.770778 3.144101 6.911859 6.965396 1.506772 0.000000 2.321066 2.422107 5.824247 5.531197 1.553145 1.537472 0.000000 4.129008 3.146135 4.949082 7.354531 1.518772 2.626697 2.653517 0.000000 4.454639 4.594683 5.854491 7.433058 1.520084 2.630665 2.597683 2.511843 0.000000 4.731679 4.516536 8.141737 7.650875 2.622056 1.522226 2.582938 3.946264 3.042232 0.000000 4.451646 3.055736 7.534180 7.600937 2.627861 1.520174 2.657239 3.049083 3.947341 2.508751 0.000000 1.377703 1.211668 5.299409 4.633985 2.629021 2.657466 1.465644 3.059431 3.823644 3.872178 3.144724 0.000000 1.436506 2.650800 4.970702 2.620976 4.828117 5.015671 3.655047 5.031417 5.747092 6.074964 5.429463 2.387486 0.000000 2.474113 3.112237 3.689914 3.460804 5.130586 5.673282 4.343010 4.933423 5.976101 6.907138 6.052818 3.107674 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8.553564 8.275972 9.002721 8.537016 5.095419 9.345089 9.475833 7.765868 4.308659 4.306961 2.483488 2.484035 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:-.6104,-1.7502,1.0544;-1.3891,-2.0536,-1.0434;2.872,1.3077,-1.0586;1.4209,-3.4385,3.0621;-2.7193,.7909,-.396;-3.815,-.229,-.2243;-2.4596,-.4814,.4561;-2.0178,.9508,-1.7336;-2.7481,2.099,.3777;-4.9726,.0527,.7232;-4.2647,-1.083,-1.3988;-1.4923,-1.4955,.027;.4685,-2.6489,.7514;1.5713,-2.0051,-.0843;.9872,-3.0834,2.0556;1.6842,-.6166,-.1392;2.4619,-2.8249,-.7746;2.7063,-.0522,-.9007;3.483,-2.2421,-1.5248;3.6115,-.8591,-1.5917;2.1767,2.199,-.2449;1.2808,3.0698,-.8543;2.435,2.2623,1.1224;.6268,4.0251,-.0759;1.7685,3.2138,1.8919;.8652,4.0967,1.2963;-2.4302,-.302,1.5237;-1.0285,1.3934,-1.5848;-1.8845,.0166,-2.2742;-2.5951,1.6317,-2.3682;-1.7323,2.4894,.4876;-3.3342,2.8456,-.1698;-3.1749,2.0004,1.3757;-5.4551,-.8873,1.0095;-4.6672,.5582,1.6392;-5.7241,.6756,.2262;-5.0636,-.5609,-1.9363;-3.4726,-1.3145,-2.1051;-4.674,-2.0318,-1.0373;.0839,-3.5321,.2328;.9803,.0107,.3897;2.359,-3.9033,-.7304;4.1806,-2.8703,-2.067;4.3948,-.3923,-2.177;1.1073,2.9934,-1.921;3.1424,1.5731,1.5685;-.0741,4.7072,-.5439;1.9617,3.2689,2.9575;.3511,4.8364,1.8995; 0.2231113 0.1847784 0.1287177 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= 5.51D-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 -1132.95528257561 -1132.95528257553 0.000000000080 -1132.95528258 2 1.128027455262e+03 -7.277939597596e+03 2.696248122481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414480134 LenY= 1413937702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.02998 0.03449 0.03622 0.03892 0.04373 0.04646 0.04827 0.05138 0.05389 0.06096 0.06182 0.06429 0.07039 0.07318 0.07570 0.07830 0.08342 0.08821 0.09041 0.09271 0.09393 0.09563 0.10210 0.10618 0.10650 0.10894 0.11085 0.11465 0.12139 0.12307 0.12581 0.12859 0.12905 0.13167 0.13367 0.13761 0.14159 0.14213 0.14567 0.14746 0.15042 0.15437 0.15577 0.15667 0.15999 0.16082 0.16348 0.16643 0.16844 0.17009 0.17310 0.17665 0.18012 0.18197 0.18669 0.19004 0.19271 0.19566 0.19827 0.19922 0.20061 0.20144 0.20444 0.20663 0.20848 0.20998 0.21072 0.21536 0.21738 0.21794 0.22117 0.22177 0.22424 0.22612 0.23094 0.23241 0.23374 0.23568 0.23862 0.24088 0.24209 0.24340 0.24410 0.24743 0.25224 0.25391 0.25498 0.25546 0.25893 0.26231 0.26292 0.26409 0.26881 0.27056 0.27250 0.27394 0.27597 0.27829 0.28539 0.28708 0.29031 0.29347 0.29469 0.29526 0.29903 0.30224 0.30797 0.30932 0.31361 0.31687 0.31841 0.31995 0.32295 0.32891 0.33195 0.33774 0.34078 0.34461 0.34839 0.35036 0.35421 0.35654 0.36032 0.36463 0.36831 0.37328 0.37636 0.37838 0.38520 0.38730 0.39296 0.39641 0.40217 0.40497 0.40853 0.41110 0.41958 0.42005 0.42624 0.44349 0.44710 0.45136 0.45727 0.46533 0.47947 0.48394 0.49261 0.49938 0.50634 0.51492 0.52305 0.52599 0.53312 0.53492 0.54073 0.54859 0.55240 0.55439 0.56305 0.56606 0.57145 0.57300 0.57691 0.58419 0.58687 0.58970 0.59498 0.59631 0.60048 0.60447 0.61095 0.61828 0.62023 0.62892 0.63528 0.63743 0.63948 0.64895 0.65132 0.65350 0.65589 0.66164 0.66448 0.67002 0.67463 0.67951 0.68299 0.68461 0.68778 0.69163 0.69485 0.69911 0.70038 0.70296 0.70683 0.70935 0.71332 0.71892 0.72262 0.72816 0.73133 0.73650 0.74065 0.74390 0.74724 0.75099 0.75378 0.75806 0.76234 0.76963 0.77216 0.77940 0.78219 0.78527 0.79038 0.79408 0.79672 0.79972 0.80815 0.81171 0.81578 0.81996 0.83010 0.83227 0.83701 0.84534 0.84888 0.85635 0.86050 0.86445 0.86829 0.87714 0.88250 0.89020 0.89629 0.90846 0.91108 0.91316 0.92929 0.94013 0.94622 0.94922 0.95497 0.96666 0.96803 0.97768 0.98256 0.99235 0.99615 1.00805 1.01457 1.01923 1.02646 1.03650 1.03886 1.04400 1.05447 1.05982 1.06475 1.07362 1.07688 1.08525 1.08981 1.09958 1.10758 1.11598 1.12587 1.12998 1.13752 1.14409 1.15116 1.16533 1.16846 1.17922 1.18490 1.19131 1.19817 1.21810 1.24909 1.27205 1.29075 1.29931 1.30381 1.30904 1.31788 1.32804 1.33451 1.33949 1.35400 1.36003 1.37377 1.38939 1.39676 1.41014 1.41378 1.42909 1.44809 1.45212 1.46173 1.47029 1.48171 1.48283 1.48790 1.49323 1.50034 1.50279 1.50773 1.51442 1.52004 1.52771 1.53278 1.53891 1.54457 1.54998 1.55189 1.56064 1.56760 1.57429 1.57693 1.57928 1.58491 1.58587 1.60092 1.60947 1.61048 1.62157 1.62636 1.62931 1.63628 1.64971 1.65291 1.65784 1.66463 1.67307 1.67438 1.67664 1.68370 1.68780 1.69328 1.70096 1.70576 1.71398 1.72354 1.73170 1.73544 1.74164 1.74375 1.74683 1.75742 1.76570 1.76787 1.76941 1.78138 1.78759 1.79023 1.79850 1.80691 1.81135 1.82287 1.83690 1.84147 1.85029 1.85776 1.87069 1.88202 1.89717 1.90782 1.91686 1.92295 1.92677 1.93138 1.93434 1.93642 1.93732 1.95172 1.95794 1.95998 1.96776 1.97140 1.97814 1.98314 1.98744 2.00162 2.00853 2.01240 2.02225 2.02443 2.03387 2.03759 2.04400 2.05850 2.07431 2.07766 2.08153 2.09007 2.09212 2.10111 2.11609 2.11934 2.12272 2.13448 2.15189 2.16944 2.17539 2.18592 2.20267 2.20938 2.21428 2.22836 2.23444 2.24357 2.27569 2.28008 2.29163 2.32697 2.33734 2.35095 2.36267 2.40132 2.41112 2.41880 2.42127 2.42603 2.43399 2.44196 2.45819 2.46542 2.48318 2.48998 2.49366 2.50326 2.51082 2.51507 2.53116 2.53418 2.55248 2.56228 2.56806 2.59418 2.59949 2.61093 2.62364 2.62514 2.63289 2.63762 2.64280 2.64563 2.65742 2.66785 2.67438 2.68663 2.69130 2.70152 2.71224 2.71552 2.72282 2.73217 2.73613 2.73984 2.74910 2.75289 2.75943 2.76218 2.76629 2.77513 2.77911 2.78225 2.79478 2.79590 2.81030 2.81350 2.81589 2.82363 2.82926 2.84106 2.84466 2.85051 2.86540 2.87262 2.87948 2.88382 2.89143 2.89918 2.90634 2.91785 2.92139 2.93464 2.93766 2.95121 2.95812 2.96709 2.96949 2.99220 3.00417 3.00708 3.05026 3.06173 3.06685 3.08759 3.09226 3.10462 3.10979 3.11474 3.13106 3.13246 3.14154 3.15488 3.16530 3.17170 3.18379 3.19419 3.20960 3.22569 3.23256 3.25000 3.31614 3.32175 3.33952 3.35898 3.37007 3.37678 3.38520 3.40898 3.42901 3.45862 3.51626 3.52276 3.54468 3.55593 3.60332 3.62284 3.62435 3.65949 3.67194 3.68410 3.71137 3.72245 3.73164 3.79174 3.80414 3.81811 3.83543 3.85613 3.85975 3.87544 3.89502 3.90430 3.97713 3.98978 4.01368 4.02729 4.03327 4.03717 4.08108 4.10248 4.14926 4.15243 4.17749 4.18466 4.19234 4.26495 4.27479 4.32898 4.34604 4.58486 4.59548 4.62581 4.83800 4.85728 5.12880 5.14469 5.16132 5.31103 5.42540 5.44398 5.66584 5.89091 5.90525 23.61871 23.63290 23.76199 23.79433 23.82099 23.86861 23.94109 23.95118 23.95644 23.96648 23.98179 23.98845 24.00399 24.00718 24.02319 24.07421 24.07555 24.09070 24.09859 24.18415 24.19389 24.35534 35.88084 49.93452 49.98424 50.03636 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 0.131329 -0.227168 0.003202 -0.339771 0.310354 0.603369 0.013716 -0.787585 -0.475357 -0.529107 -0.662249 -0.822311 0.969245 0.791051 -0.532909 1.001337 -0.140423 -1.574763 -0.307578 -0.562710 -0.298986 -0.004279 -0.061236 -0.068397 -0.116692 -0.201053 0.192467 0.170235 0.157454 0.164560 0.187586 0.160846 0.149036 0.158220 0.146991 0.160951 0.157409 0.152837 0.158737 0.250818 0.202978 0.156075 0.167895 0.163655 0.169704 0.170224 0.166937 0.163818 0.159541 -0.00000 -3.2103 3.9438 -1.8765 5.4205 -146.3592 -153.2118 -167.9215 -6.7809 -9.4723 15.6282 9.4716 2.6191 -12.0907 -6.7809 -9.4723 15.6282 -45.6941 21.0417 -51.1935 -29.8561 -16.0019 -21.4223 -16.1736 79.7374 -45.8200 51.7404 -6023.6769 -4716.9819 -1823.7598 -78.6671 -112.1354 -90.1251 241.6150 -99.3937 244.7875 -1901.3693 -1287.8360 -1242.6832 102.3323 -129.1530 86.7573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Fenpropathrin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9552826 RMSD=7.637e-10 Dipole=1.6682712,-1.136403,-0.6879802 Quadrupole=10.4853824,-2.6521774,-7.833205,-1.657068,9.866956,-9.372268 PG=C01 [X(C22H23N1O3)] 0 0.12775026 1.9131204656 0.8784435533 0 0.6727278532 2.2133391884 -1.2923049632 0 -2.2494373765 -2.3174293461 -0.6687797195 0 -2.2555956783 3.0736880864 2.8735226862 0 2.8875497897 0.0379827389 -0.4909214195 0 3.5953542777 1.3681360507 -0.4990461238 0 2.2627806538 1.2466406283 0.2581231392 0 2.2200286359 -0.4875255021 -1.7498596776 0 3.3765243619 -1.0961632533 0.395234901 0 4.8211621372 1.5811299492 0.3779950778 0 3.6894275863 2.1839848414 -1.7782915506 0 0.9991786739 1.8415841801 -0.1862450981 0 -1.1979787777 2.3779388455 0.5785509923 0 -2.064177104 1.3247115076 -0.1066790918 0 -1.773418195 2.7662207799 1.8734351895 0 -1.7185659066 -0.0234329113 -0.0247621038 0 -3.203090201 1.7323987258 -0.7983906903 0 -2.5314162597 -0.9676629203 -0.6498404076 0 -4.008544524 0.7723210586 -1.4106170529 0 -3.6798616375 -0.5769635028 -1.3399806261 0 -1.2661826458 -2.8411784376 0.1672271883 0 -0.1617155152 -3.4407511346 -0.4269737714 0 -1.4301309692 -2.8303239977 1.5504004265 0 0.8020045879 -4.0418897121 0.3830431111 0 -0.4561836445 -3.4249195581 2.3503001535 0 0.6596614191 -4.0319122121 1.7702505801 0 2.3398611825 1.1880896589 1.3367980663 0 1.4375445171 -1.2047680757 -1.4849163138 0 1.7649094865 0.2875877496 -2.362110667 0 2.9604248284 -1.0136096868 -2.361932649 0 2.5503050036 -1.7771587026 0.6187666962 0 4.1504956806 -1.6714771336 -0.1250050549 0 3.7901749546 -0.7545254995 1.3439182169 0 4.9811758062 2.6520491849 0.5385193517 0 4.7379981598 1.1103289953 1.3574139354 0 5.7129694008 1.1809059349 -0.1162751528 0 4.5911813076 1.8891958189 -2.3257046534 0 2.8354411185 2.0681536178 -2.4395267484 0 3.7807080671 3.2481251046 -1.5383283046 0 -1.1464955577 3.2737890283 -0.0473096302 0 -0.8259109633 -0.3279930685 0.5034793087 0 -3.4571704788 2.7844894208 -0.8616417895 0 -4.8960817179 1.0784246998 -1.9526803578 0 -4.2917526435 -1.3330892451 -1.8175547572 0 -0.0690829083 -3.4327606171 -1.5064040188 0 -2.3041813137 -2.3592892252 1.9846255653 0 1.6666502869 -4.5107178138 -0.073115138 0 -0.5745039258 -3.4192853441 3.4281847107 0 1.4131828329 -4.494885813 2.3973537624 Gaussian 16 20-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:.1278,1.9131,.8784;.6727,2.2133,-1.2923;-2.2494,-2.3174,-.6688;-2.2556,3.0737,2.8735;2.8876,.038,-.4909;3.5954,1.3681,-.499;2.2628,1.2466,.2581;2.22,-.4875,-1.7499;3.3765,-1.0962,.3952;4.8212,1.5811,.378;3.6894,2.184,-1.7783;.9992,1.8416,-.1862;-1.198,2.3779,.5786;-2.0642,1.3247,-.1067;-1.7734,2.7662,1.8734;-1.7186,-.0234,-.0248;-3.2031,1.7324,-.7984;-2.5314,-.9677,-.6498;-4.0085,.7723,-1.4106;-3.6799,-.577,-1.34;-1.2662,-2.8412,.1672;-.1617,-3.4408,-.427;-1.4301,-2.8303,1.5504;.802,-4.0419,.383;-.4562,-3.4249,2.3503;.6597,-4.0319,1.7703;2.3399,1.1881,1.3368;1.4375,-1.2048,-1.4849;1.7649,.2876,-2.3621;2.9604,-1.0136,-2.3619;2.5503,-1.7772,.6188;4.1505,-1.6715,-.125;3.7902,-.7545,1.3439;4.9812,2.652,.5385;4.738,1.1103,1.3574;5.713,1.1809,-.1163;4.5912,1.8892,-2.3257;2.8354,2.0682,-2.4395;3.7807,3.2481,-1.5383;-1.1465,3.2738,-.0473;-.8259,-.328,.5035;-3.4572,2.7845,-.8616;-4.8961,1.0784,-1.9527;-4.2918,-1.3331,-1.8176;-.0691,-3.4328,-1.5064;-2.3042,-2.3593,1.9846;1.6666,-4.5107,-.0731;-.5745,-3.4193,3.4282;1.4132,-4.4949,2.3974; 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 CONF1 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 2320.7621259806 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 -0.0560402046 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.258159 0.000000 5.093375 5.427310 0.000000 3.317770 5.164242 6.450743 0.000000 3.606632 3.206217 5.654046 6.854702 0.000000 3.770778 3.144101 6.911859 6.965396 1.506772 0.000000 2.321066 2.422107 5.824247 5.531197 1.553145 1.537472 0.000000 4.129008 3.146135 4.949082 7.354531 1.518772 2.626697 2.653517 0.000000 4.454639 4.594683 5.854491 7.433058 1.520084 2.630665 2.597683 2.511843 0.000000 4.731679 4.516536 8.141737 7.650875 2.622056 1.522226 2.582938 3.946264 3.042232 0.000000 4.451646 3.055736 7.534180 7.600937 2.627861 1.520174 2.657239 3.049083 3.947341 2.508751 0.000000 1.377703 1.211668 5.299409 4.633985 2.629021 2.657466 1.465644 3.059431 3.823644 3.872178 3.144724 0.000000 1.436506 2.650800 4.970702 2.620976 4.828117 5.015671 3.655047 5.031417 5.747092 6.074964 5.429463 2.387486 0.000000 2.474113 3.112237 3.689914 3.460804 5.130586 5.673282 4.343010 4.933423 5.976101 6.907138 6.052818 3.107674 1.526148 0.000000 2.309162 4.038715 5.703766 1.152044 5.895599 6.033824 4.605351 6.297837 6.604922 6.865076 6.596726 3.575546 1.469224 2.466443 0.000000 2.823987 3.511139 2.441107 4.275583 4.630052 5.513543 4.188583 4.324797 5.223705 6.745730 6.098684 3.300076 2.530135 1.394149 3.374660 0.000000 3.733488 3.936651 4.162615 4.022406 6.329414 6.814774 5.588195 5.936630 7.260636 8.111436 6.976456 4.248024 2.516577 1.393484 3.201781 2.425955 0.000000 4.207818 4.560491 1.379036 5.368676 5.513780 6.558659 5.358345 4.900694 6.001038 7.849408 7.064360 4.535625 3.805266 2.401732 4.569832 1.393922 2.786314 0.000000 4.863143 4.899474 3.631988 5.169427 6.995799 7.681486 6.506857 6.363759 7.828894 9.045276 7.834970 5.264950 3.799221 2.405401 4.444820 2.792458 1.394750 2.405875 0.000000 5.061604 5.170406 2.350712 5.754077 6.650560 7.577556 6.418291 5.914787 7.285130 8.937349 7.881711 5.392022 4.309519 2.783494 5.013726 2.425464 2.419460 1.395660 1.390536 0.000000 5.005221 5.606938 1.392843 6.579409 5.096687 6.465044 5.401121 4.622615 4.965057 7.527085 7.320887 5.213930 5.235745 4.250466 5.883142 2.860280 5.059806 2.403846 4.802866 3.636508 0.000000 5.518319 5.780470 2.383045 7.597074 4.626413 6.102964 5.321577 4.017994 4.323455 7.120136 6.949462 5.413750 5.995171 5.141166 6.812926 3.776721 6.012436 3.432392 5.789268 4.627333 1.390111 0.000000 5.037736 6.159669 2.420555 6.106505 5.571045 6.861691 5.650594 5.450146 5.238860 7.740422 7.901479 5.544746 5.303243 4.517991 5.616361 3.231558 5.429424 3.086000 5.328686 4.300375 1.392898 2.427243 0.000000 6.013500 6.476989 3.659425 8.135285 4.664619 6.152175 5.487989 4.381047 3.912238 6.911729 7.195144 5.914240 6.726987 6.103707 7.429969 4.761048 7.125937 4.650743 7.038127 5.921288 2.401184 1.395081 2.795182 0.000000 5.567945 6.806833 3.682002 6.763398 5.589704 6.892541 5.795985 5.709790 4.892345 7.536637 8.105009 6.023969 6.112489 5.584029 6.347655 4.336432 6.637596 4.398357 6.661876 5.667550 2.400554 2.792886 1.393541 2.415324 0.000000 6.035036 6.955759 4.165474 7.759220 5.161437 6.551986 5.720108 5.233412 4.229732 7.124795 7.772323 6.200089 6.779171 6.295679 7.221159 4.994591 7.399057 5.042761 7.415573 6.359376 2.774240 2.419076 2.420616 1.394527 1.396427 0.000000 2.372592 3.277599 6.113319 5.199541 2.227839 2.231368 1.083009 3.514186 2.679370 2.688985 3.537926 2.131700 3.808804 4.636577 4.438192 4.448872 5.964865 5.685362 6.929892 6.820383 5.532310 5.549319 5.514174 5.534197 5.488616 5.500852 0.000000 4.125804 3.507920 3.936741 7.137259 2.152898 3.499703 3.119071 1.094035 2.703037 4.762409 4.079301 3.340505 4.903027 4.534298 6.112083 3.672688 5.534777 4.062785 5.794332 5.157809 3.566168 2.945589 4.480976 3.455784 4.819146 4.381091 3.808151 0.000000 3.977919 2.458834 5.076265 7.165101 2.196355 2.826504 2.834305 1.087559 3.480664 4.303732 2.764224 2.781302 4.668594 4.563387 6.050061 4.206487 5.404972 4.792279 5.871378 5.606936 5.037286 4.621380 5.936110 5.216074 6.397092 6.079150 3.850117 1.761750 0.000000 5.204789 4.097665 5.631108 8.445287 2.147520 3.089692 3.529891 1.095255 2.789611 4.207401 3.331170 4.090505 6.118935 5.983355 7.391531 5.323135 6.926337 5.752711 7.256796 6.732641 5.253653 4.402595 6.154980 4.622137 6.300220 5.610579 4.348930 1.767728 1.767023 0.000000 4.422032 4.806409 4.998719 7.191058 2.154038 3.497787 3.058774 2.717099 1.093782 4.061141 4.768034 4.018624 5.596078 5.607256 6.396176 4.659715 6.886718 5.299862 7.323712 6.640191 3.987682 3.349055 4.221489 2.870736 3.840872 3.159804 3.058194 2.447723 3.710209 3.104154 0.000000 5.480760 5.343150 6.455392 8.517380 2.156659 3.112449 3.496522 2.787220 1.095750 3.358907 4.220252 4.719762 6.745290 6.899249 7.666791 6.096883 8.131116 6.739344 8.613645 7.999289 5.549235 4.670833 5.940817 4.133928 5.515722 4.620560 3.686786 3.070388 3.812296 2.617805 1.767760 0.000000 4.554817 5.047412 6.555192 7.317530 2.193043 2.817830 2.741633 3.479671 1.089873 2.729694 4.288728 4.107413 5.939680 6.379725 6.605271 5.723112 7.725286 6.631969 8.410633 7.939540 5.595130 5.096009 5.621670 4.545240 5.116187 4.552267 2.424297 3.706736 4.349983 3.806434 1.763208 1.768719 0.000000 4.921108 4.701820 8.856357 7.615831 3.503764 2.155337 3.073023 4.766292 4.079771 1.094642 2.693568 4.127764 6.185361 7.198271 6.886187 7.236161 8.343578 8.423393 9.388694 9.432330 8.327238 8.031421 8.496186 7.892938 8.353261 8.054067 3.123615 5.614860 4.934440 5.092456 5.053064 4.452322 3.697553 0.000000 4.704070 4.976351 8.042341 7.420493 2.826735 2.195118 2.711775 4.306792 2.765503 1.089877 3.476332 4.110522 6.119582 6.961258 6.738457 6.699481 8.251991 7.822500 9.180319 8.999070 7.285681 6.921240 7.322008 6.556432 6.966622 6.576162 2.399486 4.932698 4.832290 4.637286 3.697186 3.206426 2.091945 1.762562 0.000000 5.720164 5.277594 8.714559 8.718919 3.070770 2.160061 3.471066 4.201535 3.302372 1.095355 2.804138 4.760380 7.048182 7.778482 7.906843 7.529045 8.959104 8.536447 9.815808 9.633942 8.060155 7.481188 8.360123 7.186410 8.084310 7.501225 3.672783 5.083687 4.629144 4.175569 4.392366 3.252305 3.094382 1.768768 1.768420 0.000000 5.494484 4.065373 8.199705 8.678326 3.113805 2.144728 3.537018 3.406283 4.217970 2.730895 1.095318 4.181153 6.495225 7.038218 7.675290 6.983222 7.944051 7.855034 8.720096 8.686987 7.930943 7.389421 8.576378 7.541416 8.693718 8.203244 4.355906 4.497217 3.248736 3.329709 5.126133 4.208999 4.593148 2.989619 3.767433 2.577142 0.000000 4.285388 2.452453 6.944413 7.426860 2.814493 2.198399 2.877523 2.717696 4.282703 3.481194 1.086251 2.915557 5.047102 5.477330 6.350632 5.562805 6.266572 6.420461 7.041163 7.117220 6.907968 6.586452 7.622972 7.030960 7.996942 7.724445 3.909059 3.684754 2.079049 3.085273 4.921472 4.590340 4.815962 3.716701 4.353609 3.803272 1.768504 0.000000 4.578987 3.284943 8.251919 7.478758 3.492822 2.156113 3.088249 4.054078 4.772303 2.744761 1.094673 3.397557 5.479573 6.317580 6.536106 6.575408 7.184593 7.642329 8.174251 8.386343 8.090713 7.843397 8.581412 8.106088 8.809212 8.584088 3.819180 5.032050 3.675166 4.417417 5.605393 5.131931 4.932408 2.471786 3.724500 3.166901 1.767348 1.760120 0.000000 2.081379 2.446250 5.732751 3.130720 5.190448 5.130372 3.978163 5.327255 6.304763 6.217630 5.250726 2.583492 1.094029 2.155126 2.083247 3.346557 2.677609 4.502329 4.038227 4.787195 6.119900 6.796984 6.316116 7.582942 7.148270 7.742028 4.291920 5.366698 4.769904 6.372289 6.294606 7.247055 6.521775 6.186931 6.425035 7.171972 6.326857 4.799175 5.147925 0.000000 2.464276 3.453857 2.712651 4.385492 3.861679 4.840403 3.475584 3.792194 4.273437 5.962376 5.648433 2.917831 2.732423 2.153376 3.514073 1.081031 3.404565 2.155939 3.873450 3.406665 2.573520 3.316046 2.778990 4.056802 3.624693 4.186962 3.607636 3.137783 3.911892 4.797603 3.675895 5.192742 4.711318 6.527184 5.809910 6.739275 6.501161 5.273358 6.178878 3.657728 0.000000 4.079073 4.191389 5.246465 3.934320 6.923598 7.202474 6.027992 6.612534 7.958554 8.456688 7.230126 4.604810 2.709868 2.154379 3.211853 3.406984 1.084183 3.870469 2.157362 3.402612 6.124307 7.057094 6.438398 8.141822 7.607842 8.386805 6.402125 6.345146 5.979636 7.606705 7.687002 8.847308 8.361408 8.554746 8.653774 9.339085 8.229277 6.526854 7.284212 2.498353 4.298212 0.000000 5.826737 5.721518 4.492767 5.851964 7.987752 8.619830 7.494348 7.289195 8.870037 10.005478 8.658155 6.201355 4.666030 3.389404 5.219085 3.876540 2.150881 3.387552 1.084091 2.143572 5.747475 6.720488 6.289889 8.008833 7.649081 8.416771 7.949312 6.748822 6.720257 8.140565 8.379461 9.630313 9.469864 10.307404 10.186915 10.767305 9.529148 7.809803 8.953545 4.744413 4.957522 2.484248 0.000000 6.110507 6.123652 2.541586 6.750691 7.428471 8.440470 7.343388 6.566800 7.984676 9.816228 8.721846 6.382294 5.393004 3.866923 6.063807 3.398617 3.408973 2.143800 2.162997 1.083611 3.920174 4.840781 4.666231 6.174674 6.038076 6.683748 7.764315 5.740380 6.293353 7.279594 7.276442 8.616890 8.697540 10.364343 9.878619 10.455094 9.462973 7.921628 9.286017 5.852328 4.290627 4.308683 2.489753 0.000000 5.857020 5.698646 2.588344 8.142387 4.671075 6.123029 5.517965 3.738143 4.576912 7.252900 6.763738 5.541003 6.275800 5.345388 7.263294 4.066887 6.082940 3.587965 5.762920 4.606625 2.141041 1.083427 3.399917 2.167912 3.876090 3.409768 5.936250 2.689673 4.235181 3.970156 3.757467 4.776529 5.494648 8.167725 7.207576 7.526653 7.121274 6.290233 7.710781 6.947488 3.775182 7.109786 6.621924 4.726137 0.000000 5.038989 6.364683 2.654300 5.505428 6.231317 7.407216 6.069653 6.157788 6.032584 8.299318 8.409770 5.768206 5.063799 4.242996 5.154117 3.136369 5.029426 2.988088 4.923364 4.015244 2.147695 3.402283 1.083692 3.878737 2.164343 3.409984 5.879686 5.231745 6.515948 6.958412 5.076464 6.825429 6.334584 8.959976 7.875528 9.012296 9.174672 8.098833 8.993341 6.099227 2.916375 5.990750 5.834227 4.411360 4.281973 0.000000 6.673783 6.905595 4.527811 9.032713 4.728196 6.201793 5.797609 4.393606 3.847363 6.874959 7.198493 6.388275 7.488949 6.926214 8.281121 5.621188 7.950906 5.523551 7.868116 6.757556 3.383288 2.147782 3.879379 1.084201 3.399753 2.154363 5.909101 3.602079 5.317226 4.375192 2.954977 3.772727 4.541621 7.916149 6.563213 6.983491 7.388230 7.088549 8.174089 8.277258 4.903112 8.949601 8.822739 6.974450 2.495812 4.962907 0.000000 5.952217 7.454198 4.561207 6.729965 6.268805 7.465270 6.314296 6.573946 5.496026 7.963732 8.757005 6.573989 6.489757 6.100811 6.489617 4.976297 7.163327 5.144924 7.264723 6.360616 3.383263 3.877254 2.145937 3.399309 1.084374 2.155741 5.839120 5.752477 7.262319 7.197809 4.511523 6.164869 5.522276 8.722204 7.282045 8.559046 9.379313 8.727528 9.385547 7.563298 4.263003 8.074602 8.237666 6.759285 4.960423 2.489827 4.298034 0.000000 6.709841 7.691693 5.249503 8.424368 5.573400 6.893913 6.185730 5.823171 4.406189 7.253282 8.199062 6.855453 7.573766 7.227027 7.946860 5.972302 8.384619 6.106272 8.463997 7.433498 3.858395 3.401225 3.401842 2.153182 2.154431 1.084157 5.854889 5.088958 6.756350 6.096232 3.441287 4.671917 4.555229 8.201495 6.599569 7.551232 8.553564 8.275972 9.002721 8.537016 5.095419 9.345089 9.475833 7.765868 4.308659 4.306961 2.483488 2.484035 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:-.6104,-1.7502,1.0544;-1.3891,-2.0536,-1.0434;2.872,1.3077,-1.0586;1.4209,-3.4385,3.0621;-2.7193,.7909,-.396;-3.815,-.229,-.2243;-2.4596,-.4814,.4561;-2.0178,.9508,-1.7336;-2.7481,2.099,.3777;-4.9726,.0527,.7232;-4.2647,-1.083,-1.3988;-1.4923,-1.4955,.027;.4685,-2.6489,.7514;1.5713,-2.0051,-.0843;.9872,-3.0834,2.0556;1.6842,-.6166,-.1392;2.4619,-2.8249,-.7746;2.7063,-.0522,-.9007;3.483,-2.2421,-1.5248;3.6115,-.8591,-1.5917;2.1767,2.199,-.2449;1.2808,3.0698,-.8543;2.435,2.2623,1.1224;.6268,4.0251,-.0759;1.7685,3.2138,1.8919;.8652,4.0967,1.2963;-2.4302,-.302,1.5237;-1.0285,1.3934,-1.5848;-1.8845,.0166,-2.2742;-2.5951,1.6317,-2.3682;-1.7323,2.4894,.4876;-3.3342,2.8456,-.1698;-3.1749,2.0004,1.3757;-5.4551,-.8873,1.0095;-4.6672,.5582,1.6392;-5.7241,.6756,.2262;-5.0636,-.5609,-1.9363;-3.4726,-1.3145,-2.1051;-4.674,-2.0318,-1.0373;.0839,-3.5321,.2328;.9803,.0107,.3897;2.359,-3.9033,-.7304;4.1806,-2.8703,-2.067;4.3948,-.3923,-2.177;1.1073,2.9934,-1.921;3.1424,1.5731,1.5685;-.0741,4.7072,-.5439;1.9617,3.2689,2.9575;.3511,4.8364,1.8995; 0.2231113 0.1847784 0.1287177 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= 5.51D-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 -1132.95528257561 -1132.95528258 1 1.128027455401e+03 -7.277939598509e+03 2.696248123255e+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 4.6648 265.79 0.0552 0.000 91 95 -0.11438 93 94 0.67050 -1132.78385326 2 Singlet-A 5.0399 246.00 0.1120 0.000 92 94 0.14110 93 95 0.54031 93 96 -0.34681 3 Singlet-A 5.1185 242.23 0.0817 0.000 90 95 0.12599 91 98 -0.11867 92 94 -0.12858 93 95 0.39432 93 96 0.47921 93 97 -0.17856 4 Singlet-A 5.2845 234.62 0.0030 0.000 93 95 0.12770 93 96 0.14715 93 97 0.66454 5 Singlet-A 5.3601 231.31 0.0317 0.000 90 95 -0.10646 92 94 0.57930 92 96 -0.13242 93 96 0.29361 6 Singlet-A 5.4688 226.71 0.0130 0.000 90 94 -0.23820 91 94 0.10576 92 95 0.11833 93 98 0.59055 7 Singlet-A 5.5674 222.70 0.0360 0.000 91 94 0.36598 91 95 -0.29615 92 94 -0.16126 92 95 0.12118 92 96 -0.36299 92 97 0.12498 93 96 0.11209 93 98 0.10657 8 Singlet-A 5.6345 220.04 0.0620 0.000 90 94 -0.16294 91 94 0.39997 91 95 0.15546 92 95 -0.10596 92 96 0.12782 93 98 -0.18813 93 99 -0.39328 93 100 -0.14303 9 Singlet-A 5.6519 219.37 0.0190 0.000 90 94 0.41466 91 94 0.35661 91 95 0.10975 92 94 0.19506 92 95 0.11569 92 96 0.17528 92 97 -0.13498 93 99 0.19962 10 Singlet-A 5.7123 217.05 0.0308 0.000 87 95 -0.12121 87 97 -0.25607 90 94 -0.21662 90 95 0.20343 90 97 0.16588 91 94 0.13209 92 95 -0.17557 93 99 0.39816 PT67505.500S 2024-09-20T23:20:50.000 -19.18579 -19.17196 -19.12574 -14.33369 -10.31717 -10.28847 -10.24961 -10.24141 -10.23320 -10.20583 -10.19805 -10.19565 -10.18656 -10.18491 -10.18406 -10.18223 -10.18173 -10.18122 -10.18022 -10.18017 -10.17994 -10.17750 -10.15693 -10.15627 -10.15440 -10.15360 -1.12504 -1.08920 -1.03999 -0.93391 -0.88613 -0.87859 -0.86306 -0.81372 -0.77130 -0.75869 -0.75535 -0.75376 -0.73630 -0.71556 -0.70002 -0.67252 -0.65678 -0.64217 -0.62480 -0.61707 -0.59469 -0.57235 -0.56055 -0.53732 -0.51899 -0.51617 -0.51165 -0.49608 -0.48830 -0.48466 -0.48027 -0.47366 -0.46916 -0.45388 -0.44928 -0.44516 -0.43710 -0.43167 -0.41813 -0.41717 -0.41064 -0.40768 -0.39764 -0.39354 -0.39196 -0.38959 -0.38286 -0.38048 -0.37799 -0.37484 -0.37234 -0.36913 -0.36776 -0.36641 -0.35985 -0.35781 -0.34997 -0.33807 -0.32867 -0.32547 -0.29615 -0.28036 -0.27662 -0.26759 -0.26395 -0.26053 -0.23622 -0.03832 -0.02541 -0.02095 -0.01879 -0.01204 -0.00325 0.00329 0.01093 0.01439 0.01809 0.02067 0.02719 0.02998 0.03449 0.03622 0.03892 0.04373 0.04646 0.04827 0.05138 0.05389 0.06096 0.06182 0.06429 0.07039 0.07318 0.07570 0.07830 0.08342 0.08821 0.09041 0.09271 0.09393 0.09563 0.10210 0.10618 0.10650 0.10894 0.11085 0.11465 0.12139 0.12307 0.12581 0.12859 0.12905 0.13167 0.13367 0.13761 0.14159 0.14213 0.14567 0.14746 0.15042 0.15437 0.15577 0.15667 0.15999 0.16082 0.16348 0.16643 0.16844 0.17009 0.17310 0.17665 0.18012 0.18197 0.18669 0.19004 0.19271 0.19566 0.19827 0.19922 0.20061 0.20144 0.20444 0.20663 0.20848 0.20998 0.21072 0.21536 0.21738 0.21794 0.22117 0.22177 0.22424 0.22612 0.23094 0.23241 0.23374 0.23568 0.23862 0.24088 0.24209 0.24340 0.24410 0.24743 0.25224 0.25391 0.25498 0.25546 0.25893 0.26231 0.26292 0.26409 0.26881 0.27056 0.27250 0.27394 0.27597 0.27829 0.28539 0.28708 0.29031 0.29347 0.29469 0.29526 0.29903 0.30224 0.30797 0.30932 0.31361 0.31687 0.31841 0.31995 0.32295 0.32891 0.33195 0.33774 0.34078 0.34461 0.34839 0.35036 0.35421 0.35654 0.36032 0.36463 0.36831 0.37328 0.37636 0.37838 0.38520 0.38730 0.39296 0.39641 0.40217 0.40497 0.40853 0.41110 0.41958 0.42005 0.42624 0.44349 0.44710 0.45136 0.45727 0.46533 0.47947 0.48394 0.49261 0.49938 0.50634 0.51492 0.52305 0.52599 0.53312 0.53492 0.54073 0.54859 0.55240 0.55439 0.56305 0.56606 0.57145 0.57300 0.57691 0.58419 0.58687 0.58970 0.59498 0.59631 0.60048 0.60447 0.61095 0.61828 0.62023 0.62892 0.63528 0.63743 0.63948 0.64895 0.65132 0.65350 0.65589 0.66164 0.66448 0.67002 0.67463 0.67951 0.68299 0.68461 0.68778 0.69163 0.69485 0.69911 0.70038 0.70296 0.70683 0.70935 0.71332 0.71892 0.72262 0.72816 0.73133 0.73650 0.74065 0.74390 0.74724 0.75099 0.75378 0.75806 0.76234 0.76963 0.77216 0.77940 0.78219 0.78527 0.79038 0.79408 0.79672 0.79972 0.80815 0.81171 0.81578 0.81996 0.83010 0.83227 0.83701 0.84534 0.84888 0.85635 0.86050 0.86445 0.86829 0.87714 0.88250 0.89020 0.89629 0.90846 0.91108 0.91316 0.92929 0.94013 0.94622 0.94922 0.95497 0.96666 0.96803 0.97768 0.98256 0.99235 0.99615 1.00805 1.01457 1.01923 1.02646 1.03650 1.03886 1.04400 1.05447 1.05982 1.06475 1.07362 1.07688 1.08525 1.08981 1.09958 1.10757 1.11598 1.12587 1.12998 1.13752 1.14409 1.15116 1.16533 1.16846 1.17922 1.18490 1.19131 1.19817 1.21810 1.24909 1.27205 1.29075 1.29931 1.30381 1.30904 1.31788 1.32804 1.33451 1.33949 1.35400 1.36003 1.37377 1.38939 1.39676 1.41014 1.41378 1.42909 1.44809 1.45212 1.46173 1.47029 1.48171 1.48283 1.48790 1.49323 1.50034 1.50279 1.50773 1.51442 1.52004 1.52771 1.53278 1.53891 1.54457 1.54998 1.55189 1.56064 1.56760 1.57429 1.57693 1.57928 1.58491 1.58587 1.60092 1.60947 1.61048 1.62157 1.62636 1.62931 1.63628 1.64971 1.65291 1.65784 1.66463 1.67307 1.67438 1.67664 1.68370 1.68780 1.69328 1.70096 1.70576 1.71398 1.72354 1.73170 1.73544 1.74164 1.74375 1.74683 1.75742 1.76570 1.76787 1.76941 1.78138 1.78759 1.79023 1.79850 1.80691 1.81135 1.82287 1.83690 1.84147 1.85029 1.85776 1.87069 1.88202 1.89717 1.90782 1.91686 1.92295 1.92677 1.93138 1.93434 1.93642 1.93732 1.95172 1.95794 1.95998 1.96776 1.97140 1.97814 1.98314 1.98744 2.00162 2.00853 2.01240 2.02225 2.02443 2.03387 2.03759 2.04400 2.05850 2.07431 2.07766 2.08153 2.09007 2.09212 2.10111 2.11609 2.11934 2.12272 2.13448 2.15189 2.16944 2.17539 2.18592 2.20267 2.20938 2.21428 2.22836 2.23444 2.24357 2.27569 2.28008 2.29163 2.32697 2.33734 2.35095 2.36267 2.40132 2.41112 2.41880 2.42127 2.42603 2.43399 2.44196 2.45819 2.46542 2.48318 2.48998 2.49366 2.50326 2.51082 2.51507 2.53116 2.53418 2.55248 2.56228 2.56806 2.59418 2.59949 2.61093 2.62364 2.62514 2.63289 2.63762 2.64280 2.64563 2.65742 2.66785 2.67438 2.68663 2.69130 2.70152 2.71224 2.71552 2.72282 2.73217 2.73613 2.73984 2.74910 2.75289 2.75943 2.76218 2.76629 2.77513 2.77911 2.78225 2.79478 2.79590 2.81030 2.81350 2.81589 2.82363 2.82926 2.84106 2.84466 2.85051 2.86540 2.87262 2.87948 2.88382 2.89143 2.89918 2.90634 2.91785 2.92139 2.93464 2.93766 2.95121 2.95812 2.96709 2.96949 2.99220 3.00417 3.00708 3.05026 3.06173 3.06685 3.08759 3.09226 3.10462 3.10979 3.11474 3.13106 3.13246 3.14154 3.15488 3.16530 3.17170 3.18379 3.19419 3.20960 3.22569 3.23256 3.25000 3.31614 3.32175 3.33952 3.35898 3.37007 3.37678 3.38520 3.40898 3.42901 3.45862 3.51626 3.52276 3.54468 3.55593 3.60332 3.62284 3.62435 3.65949 3.67194 3.68410 3.71137 3.72245 3.73164 3.79174 3.80414 3.81811 3.83543 3.85613 3.85975 3.87544 3.89502 3.90430 3.97713 3.98978 4.01368 4.02729 4.03327 4.03717 4.08108 4.10248 4.14926 4.15243 4.17749 4.18466 4.19234 4.26495 4.27479 4.32898 4.34604 4.58486 4.59548 4.62581 4.83800 4.85728 5.12880 5.14469 5.16132 5.31103 5.42540 5.44398 5.66584 5.89091 5.90525 23.61871 23.63290 23.76199 23.79433 23.82099 23.86861 23.94109 23.95118 23.95644 23.96648 23.98179 23.98845 24.00399 24.00718 24.02319 24.07421 24.07555 24.09070 24.09859 24.18415 24.19389 24.35534 35.88084 49.93452 49.98424 50.03636 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 0.131329 -0.227168 0.003202 -0.339772 0.310354 0.603369 0.013716 -0.787585 -0.475357 -0.529107 -0.662249 -0.822311 0.969245 0.791051 -0.532909 1.001337 -0.140423 -1.574763 -0.307578 -0.562710 -0.298986 -0.004279 -0.061236 -0.068397 -0.116692 -0.201053 0.192467 0.170235 0.157454 0.164560 0.187586 0.160846 0.149036 0.158220 0.146991 0.160951 0.157409 0.152837 0.158737 0.250818 0.202978 0.156075 0.167895 0.163655 0.169704 0.170224 0.166937 0.163818 0.159541 0.00000 -3.2103 3.9438 -1.8765 5.4205 -146.3592 -153.2118 -167.9215 -6.7809 -9.4723 15.6282 9.4716 2.6191 -12.0907 -6.7809 -9.4723 15.6282 -45.6941 21.0417 -51.1936 -29.8561 -16.0019 -21.4223 -16.1736 79.7375 -45.8200 51.7404 -6023.6770 -4716.9820 -1823.7598 -78.6671 -112.1354 -90.1251 241.6150 -99.3937 244.7876 -1901.3693 -1287.8360 -1242.6832 102.3323 -129.1530 86.7573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Fenpropathrin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9552826 RMSD=4.516e-09 PG=C01 [X(C22H23N1O3)] 0 0.12775026 1.9131204656 0.8784435533 0 0.6727278532 2.2133391884 -1.2923049632 0 -2.2494373765 -2.3174293461 -0.6687797195 0 -2.2555956783 3.0736880864 2.8735226862 0 2.8875497897 0.0379827389 -0.4909214195 0 3.5953542777 1.3681360507 -0.4990461238 0 2.2627806538 1.2466406283 0.2581231392 0 2.2200286359 -0.4875255021 -1.7498596776 0 3.3765243619 -1.0961632533 0.395234901 0 4.8211621372 1.5811299492 0.3779950778 0 3.6894275863 2.1839848414 -1.7782915506 0 0.9991786739 1.8415841801 -0.1862450981 0 -1.1979787777 2.3779388455 0.5785509923 0 -2.064177104 1.3247115076 -0.1066790918 0 -1.773418195 2.7662207799 1.8734351895 0 -1.7185659066 -0.0234329113 -0.0247621038 0 -3.203090201 1.7323987258 -0.7983906903 0 -2.5314162597 -0.9676629203 -0.6498404076 0 -4.008544524 0.7723210586 -1.4106170529 0 -3.6798616375 -0.5769635028 -1.3399806261 0 -1.2661826458 -2.8411784376 0.1672271883 0 -0.1617155152 -3.4407511346 -0.4269737714 0 -1.4301309692 -2.8303239977 1.5504004265 0 0.8020045879 -4.0418897121 0.3830431111 0 -0.4561836445 -3.4249195581 2.3503001535 0 0.6596614191 -4.0319122121 1.7702505801 0 2.3398611825 1.1880896589 1.3367980663 0 1.4375445171 -1.2047680757 -1.4849163138 0 1.7649094865 0.2875877496 -2.362110667 0 2.9604248284 -1.0136096868 -2.361932649 0 2.5503050036 -1.7771587026 0.6187666962 0 4.1504956806 -1.6714771336 -0.1250050549 0 3.7901749546 -0.7545254995 1.3439182169 0 4.9811758062 2.6520491849 0.5385193517 0 4.7379981598 1.1103289953 1.3574139354 0 5.7129694008 1.1809059349 -0.1162751528 0 4.5911813076 1.8891958189 -2.3257046534 0 2.8354411185 2.0681536178 -2.4395267484 0 3.7807080671 3.2481251046 -1.5383283046 0 -1.1464955577 3.2737890283 -0.0473096302 0 -0.8259109633 -0.3279930685 0.5034793087 0 -3.4571704788 2.7844894208 -0.8616417895 0 -4.8960817179 1.0784246998 -1.9526803578 0 -4.2917526435 -1.3330892451 -1.8175547572 0 -0.0690829083 -3.4327606171 -1.5064040188 0 -2.3041813137 -2.3592892252 1.9846255653 0 1.6666502869 -4.5107178138 -0.073115138 0 -0.5745039258 -3.4192853441 3.4281847107 0 1.4131828329 -4.494885813 2.3973537624 Gaussian 16 20-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:.1278,1.9131,.8784;.6727,2.2133,-1.2923;-2.2494,-2.3174,-.6688;-2.2556,3.0737,2.8735;2.8876,.038,-.4909;3.5954,1.3681,-.499;2.2628,1.2466,.2581;2.22,-.4875,-1.7499;3.3765,-1.0962,.3952;4.8212,1.5811,.378;3.6894,2.184,-1.7783;.9992,1.8416,-.1862;-1.198,2.3779,.5786;-2.0642,1.3247,-.1067;-1.7734,2.7662,1.8734;-1.7186,-.0234,-.0248;-3.2031,1.7324,-.7984;-2.5314,-.9677,-.6498;-4.0085,.7723,-1.4106;-3.6799,-.577,-1.34;-1.2662,-2.8412,.1672;-.1617,-3.4408,-.427;-1.4301,-2.8303,1.5504;.802,-4.0419,.383;-.4562,-3.4249,2.3503;.6597,-4.0319,1.7703;2.3399,1.1881,1.3368;1.4375,-1.2048,-1.4849;1.7649,.2876,-2.3621;2.9604,-1.0136,-2.3619;2.5503,-1.7772,.6188;4.1505,-1.6715,-.125;3.7902,-.7545,1.3439;4.9812,2.652,.5385;4.738,1.1103,1.3574;5.713,1.1809,-.1163;4.5912,1.8892,-2.3257;2.8354,2.0682,-2.4395;3.7807,3.2481,-1.5383;-1.1465,3.2738,-.0473;-.8259,-.328,.5035;-3.4572,2.7845,-.8616;-4.8961,1.0784,-1.9527;-4.2918,-1.3331,-1.8176;-.0691,-3.4328,-1.5064;-2.3042,-2.3593,1.9846;1.6666,-4.5107,-.0731;-.5745,-3.4193,3.4282;1.4132,-4.4949,2.3974; 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 CONF1 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 2320.7621259806 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 -0.0560402046 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.258159 0.000000 5.093375 5.427310 0.000000 3.317770 5.164242 6.450743 0.000000 3.606632 3.206217 5.654046 6.854702 0.000000 3.770778 3.144101 6.911859 6.965396 1.506772 0.000000 2.321066 2.422107 5.824247 5.531197 1.553145 1.537472 0.000000 4.129008 3.146135 4.949082 7.354531 1.518772 2.626697 2.653517 0.000000 4.454639 4.594683 5.854491 7.433058 1.520084 2.630665 2.597683 2.511843 0.000000 4.731679 4.516536 8.141737 7.650875 2.622056 1.522226 2.582938 3.946264 3.042232 0.000000 4.451646 3.055736 7.534180 7.600937 2.627861 1.520174 2.657239 3.049083 3.947341 2.508751 0.000000 1.377703 1.211668 5.299409 4.633985 2.629021 2.657466 1.465644 3.059431 3.823644 3.872178 3.144724 0.000000 1.436506 2.650800 4.970702 2.620976 4.828117 5.015671 3.655047 5.031417 5.747092 6.074964 5.429463 2.387486 0.000000 2.474113 3.112237 3.689914 3.460804 5.130586 5.673282 4.343010 4.933423 5.976101 6.907138 6.052818 3.107674 1.526148 0.000000 2.309162 4.038715 5.703766 1.152044 5.895599 6.033824 4.605351 6.297837 6.604922 6.865076 6.596726 3.575546 1.469224 2.466443 0.000000 2.823987 3.511139 2.441107 4.275583 4.630052 5.513543 4.188583 4.324797 5.223705 6.745730 6.098684 3.300076 2.530135 1.394149 3.374660 0.000000 3.733488 3.936651 4.162615 4.022406 6.329414 6.814774 5.588195 5.936630 7.260636 8.111436 6.976456 4.248024 2.516577 1.393484 3.201781 2.425955 0.000000 4.207818 4.560491 1.379036 5.368676 5.513780 6.558659 5.358345 4.900694 6.001038 7.849408 7.064360 4.535625 3.805266 2.401732 4.569832 1.393922 2.786314 0.000000 4.863143 4.899474 3.631988 5.169427 6.995799 7.681486 6.506857 6.363759 7.828894 9.045276 7.834970 5.264950 3.799221 2.405401 4.444820 2.792458 1.394750 2.405875 0.000000 5.061604 5.170406 2.350712 5.754077 6.650560 7.577556 6.418291 5.914787 7.285130 8.937349 7.881711 5.392022 4.309519 2.783494 5.013726 2.425464 2.419460 1.395660 1.390536 0.000000 5.005221 5.606938 1.392843 6.579409 5.096687 6.465044 5.401121 4.622615 4.965057 7.527085 7.320887 5.213930 5.235745 4.250466 5.883142 2.860280 5.059806 2.403846 4.802866 3.636508 0.000000 5.518319 5.780470 2.383045 7.597074 4.626413 6.102964 5.321577 4.017994 4.323455 7.120136 6.949462 5.413750 5.995171 5.141166 6.812926 3.776721 6.012436 3.432392 5.789268 4.627333 1.390111 0.000000 5.037736 6.159669 2.420555 6.106505 5.571045 6.861691 5.650594 5.450146 5.238860 7.740422 7.901479 5.544746 5.303243 4.517991 5.616361 3.231558 5.429424 3.086000 5.328686 4.300375 1.392898 2.427243 0.000000 6.013500 6.476989 3.659425 8.135285 4.664619 6.152175 5.487989 4.381047 3.912238 6.911729 7.195144 5.914240 6.726987 6.103707 7.429969 4.761048 7.125937 4.650743 7.038127 5.921288 2.401184 1.395081 2.795182 0.000000 5.567945 6.806833 3.682002 6.763398 5.589704 6.892541 5.795985 5.709790 4.892345 7.536637 8.105009 6.023969 6.112489 5.584029 6.347655 4.336432 6.637596 4.398357 6.661876 5.667550 2.400554 2.792886 1.393541 2.415324 0.000000 6.035036 6.955759 4.165474 7.759220 5.161437 6.551986 5.720108 5.233412 4.229732 7.124795 7.772323 6.200089 6.779171 6.295679 7.221159 4.994591 7.399057 5.042761 7.415573 6.359376 2.774240 2.419076 2.420616 1.394527 1.396427 0.000000 2.372592 3.277599 6.113319 5.199541 2.227839 2.231368 1.083009 3.514186 2.679370 2.688985 3.537926 2.131700 3.808804 4.636577 4.438192 4.448872 5.964865 5.685362 6.929892 6.820383 5.532310 5.549319 5.514174 5.534197 5.488616 5.500852 0.000000 4.125804 3.507920 3.936741 7.137259 2.152898 3.499703 3.119071 1.094035 2.703037 4.762409 4.079301 3.340505 4.903027 4.534298 6.112083 3.672688 5.534777 4.062785 5.794332 5.157809 3.566168 2.945589 4.480976 3.455784 4.819146 4.381091 3.808151 0.000000 3.977919 2.458834 5.076265 7.165101 2.196355 2.826504 2.834305 1.087559 3.480664 4.303732 2.764224 2.781302 4.668594 4.563387 6.050061 4.206487 5.404972 4.792279 5.871378 5.606936 5.037286 4.621380 5.936110 5.216074 6.397092 6.079150 3.850117 1.761750 0.000000 5.204789 4.097665 5.631108 8.445287 2.147520 3.089692 3.529891 1.095255 2.789611 4.207401 3.331170 4.090505 6.118935 5.983355 7.391531 5.323135 6.926337 5.752711 7.256796 6.732641 5.253653 4.402595 6.154980 4.622137 6.300220 5.610579 4.348930 1.767728 1.767023 0.000000 4.422032 4.806409 4.998719 7.191058 2.154038 3.497787 3.058774 2.717099 1.093782 4.061141 4.768034 4.018624 5.596078 5.607256 6.396176 4.659715 6.886718 5.299862 7.323712 6.640191 3.987682 3.349055 4.221489 2.870736 3.840872 3.159804 3.058194 2.447723 3.710209 3.104154 0.000000 5.480760 5.343150 6.455392 8.517380 2.156659 3.112449 3.496522 2.787220 1.095750 3.358907 4.220252 4.719762 6.745290 6.899249 7.666791 6.096883 8.131116 6.739344 8.613645 7.999289 5.549235 4.670833 5.940817 4.133928 5.515722 4.620560 3.686786 3.070388 3.812296 2.617805 1.767760 0.000000 4.554817 5.047412 6.555192 7.317530 2.193043 2.817830 2.741633 3.479671 1.089873 2.729694 4.288728 4.107413 5.939680 6.379725 6.605271 5.723112 7.725286 6.631969 8.410633 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8.553564 8.275972 9.002721 8.537016 5.095419 9.345089 9.475833 7.765868 4.308659 4.306961 2.483488 2.484035 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:-.6104,-1.7502,1.0544;-1.3891,-2.0536,-1.0434;2.872,1.3077,-1.0586;1.4209,-3.4385,3.0621;-2.7193,.7909,-.396;-3.815,-.229,-.2243;-2.4596,-.4814,.4561;-2.0178,.9508,-1.7336;-2.7481,2.099,.3777;-4.9726,.0527,.7232;-4.2647,-1.083,-1.3988;-1.4923,-1.4955,.027;.4685,-2.6489,.7514;1.5713,-2.0051,-.0843;.9872,-3.0834,2.0556;1.6842,-.6166,-.1392;2.4619,-2.8249,-.7746;2.7063,-.0522,-.9007;3.483,-2.2421,-1.5248;3.6115,-.8591,-1.5917;2.1767,2.199,-.2449;1.2808,3.0698,-.8543;2.435,2.2623,1.1224;.6268,4.0251,-.0759;1.7685,3.2138,1.8919;.8652,4.0967,1.2963;-2.4302,-.302,1.5237;-1.0285,1.3934,-1.5848;-1.8845,.0166,-2.2742;-2.5951,1.6317,-2.3682;-1.7323,2.4894,.4876;-3.3342,2.8456,-.1698;-3.1749,2.0004,1.3757;-5.4551,-.8873,1.0095;-4.6672,.5582,1.6392;-5.7241,.6756,.2262;-5.0636,-.5609,-1.9363;-3.4726,-1.3145,-2.1051;-4.674,-2.0318,-1.0373;.0839,-3.5321,.2328;.9803,.0107,.3897;2.359,-3.9033,-.7304;4.1806,-2.8703,-2.067;4.3948,-.3923,-2.177;1.1073,2.9934,-1.921;3.1424,1.5731,1.5685;-.0741,4.7072,-.5439;1.9617,3.2689,2.9575;.3511,4.8364,1.8995; 0.2231113 0.1847784 0.1287177 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= 1.12D-06 NBF= 1221 NBsUse= 1216 1.00D-06 EigRej= 9.72D-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 -1132.96152628186 -1133.03257447127 -0.071048189413 -1133.03263581261 -0.000061341338 -1133.03286125232 -0.000225439710 -1133.03289218279 -0.000030930473 -1133.03289801269 -0.000005829894 -1133.03289862782 -0.000000615134 -1133.03289868139 -0.000000053568 -1133.03289868659 -0.000000005199 -1133.03289868744 -0.000000000852 -1133.03289868729 0.000000000152 -1133.03289868732 -0.000000000036 -1133.03289869 12 1.127697108782e+03 -7.277996108108e+03 2.696557363362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411761682 LenY= 1409864176 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.76149 0.76584 0.76986 0.77762 0.77912 0.78153 0.79292 0.79512 0.79787 0.79906 0.80246 0.80789 0.80960 0.81261 0.81472 0.82193 0.82652 0.83011 0.83289 0.83542 0.83656 0.84591 0.84781 0.85031 0.85456 0.85706 0.86573 0.86942 0.87426 0.87799 0.88780 0.89456 0.89715 0.89826 0.90482 0.90921 0.91068 0.91410 0.91893 0.92376 0.92701 0.92979 0.93664 0.94050 0.94991 0.95553 0.96115 0.96218 0.97117 0.97450 0.98128 0.98720 0.99163 0.99272 0.99754 1.00479 1.00852 1.01392 1.01810 1.02192 1.03170 1.03289 1.03504 1.04408 1.04953 1.05349 1.05853 1.06423 1.06787 1.07664 1.07788 1.08585 1.09124 1.09706 1.09909 1.10286 1.10649 1.11742 1.12328 1.12552 1.13075 1.13605 1.14059 1.14329 1.14758 1.14925 1.15632 1.16029 1.16785 1.16907 1.16998 1.17480 1.18111 1.18378 1.18674 1.19022 1.19426 1.19824 1.20044 1.20181 1.21028 1.21172 1.21977 1.22346 1.23061 1.23233 1.23519 1.23951 1.24450 1.24508 1.24987 1.25109 1.25939 1.26098 1.26436 1.26890 1.27133 1.27962 1.28555 1.28595 1.28887 1.29529 1.30166 1.30531 1.30872 1.31389 1.31450 1.31835 1.32032 1.32438 1.32470 1.32925 1.33266 1.33748 1.33973 1.34505 1.34829 1.35385 1.35534 1.35866 1.36543 1.36825 1.37072 1.37414 1.37985 1.38166 1.38665 1.38748 1.39033 1.39234 1.39576 1.40060 1.40423 1.40718 1.41333 1.41823 1.41993 1.42682 1.42836 1.42935 1.43755 1.44000 1.44538 1.45353 1.45562 1.46211 1.46321 1.46842 1.47090 1.47632 1.47884 1.48185 1.48760 1.49565 1.49980 1.50191 1.50969 1.51128 1.51523 1.52000 1.52320 1.52901 1.53365 1.53693 1.53918 1.54709 1.55099 1.55402 1.56267 1.56503 1.56787 1.57466 1.57695 1.57921 1.58900 1.59558 1.60030 1.60470 1.60836 1.61280 1.61819 1.62427 1.63302 1.63649 1.64500 1.65147 1.66007 1.66198 1.66827 1.67101 1.67795 1.68594 1.69140 1.69710 1.70122 1.70629 1.71674 1.72122 1.72652 1.73971 1.74887 1.75287 1.76002 1.76070 1.77768 1.79149 1.79987 1.80199 1.80381 1.81022 1.81834 1.82810 1.83434 1.84572 1.85322 1.85513 1.86219 1.86439 1.87013 1.88061 1.88693 1.89550 1.91237 1.91372 1.92068 1.92399 1.93549 1.94132 1.94767 1.95631 1.95998 1.96164 1.96769 1.96983 1.98626 1.98985 1.99199 1.99488 2.00455 2.00898 2.01880 2.02955 2.03634 2.04332 2.04575 2.06060 2.06327 2.07012 2.07892 2.08591 2.09799 2.10021 2.10472 2.11155 2.13077 2.13966 2.14204 2.14729 2.15793 2.16424 2.17148 2.17379 2.18052 2.18569 2.19357 2.19813 2.20160 2.22609 2.22782 2.24342 2.25666 2.25792 2.26800 2.28462 2.29202 2.30358 2.32634 2.34606 2.35136 2.35968 2.36706 2.37426 2.38495 2.39577 2.40264 2.40991 2.42069 2.42331 2.42765 2.42803 2.43507 2.45043 2.45363 2.46539 2.47534 2.48422 2.48779 2.49946 2.50637 2.50921 2.53499 2.54564 2.54802 2.56306 2.57299 2.59076 2.60396 2.62019 2.63359 2.65511 2.66670 2.67309 2.67774 2.68776 2.70611 2.71168 2.72685 2.73532 2.75473 2.77116 2.77586 2.78512 2.80208 2.80592 2.81036 2.81894 2.82543 2.82863 2.83587 2.84268 2.84557 2.85213 2.85521 2.85921 2.86424 2.87055 2.87354 2.87547 2.87686 2.89286 2.89887 2.90396 2.90662 2.91131 2.91794 2.92130 2.92904 2.93421 2.93957 2.94138 2.94804 2.95214 2.96005 2.96677 2.97081 2.98077 2.98536 2.99910 3.00621 3.00669 3.01317 3.01544 3.02507 3.02682 3.03352 3.03596 3.04469 3.05006 3.05958 3.06347 3.07091 3.07625 3.07882 3.08828 3.08947 3.09916 3.10548 3.10872 3.11140 3.12659 3.13106 3.13562 3.13903 3.14294 3.15239 3.16726 3.16966 3.17979 3.18255 3.19219 3.19386 3.20117 3.20761 3.21549 3.22080 3.23204 3.23573 3.24108 3.25162 3.25340 3.25795 3.26010 3.26871 3.27240 3.27896 3.28244 3.28698 3.28876 3.29366 3.29706 3.30097 3.30420 3.30828 3.31661 3.32084 3.33163 3.33517 3.34253 3.35258 3.35679 3.35995 3.37163 3.37410 3.38158 3.38663 3.39271 3.39770 3.40166 3.40548 3.41256 3.41823 3.42100 3.43341 3.43788 3.44185 3.45136 3.45612 3.45823 3.46838 3.48277 3.48610 3.49233 3.50475 3.51648 3.52810 3.53624 3.54159 3.55188 3.55493 3.56187 3.56973 3.57788 3.59050 3.59585 3.60010 3.60257 3.61417 3.61604 3.62470 3.62839 3.63622 3.64383 3.65116 3.66277 3.66990 3.67489 3.68397 3.68771 3.69684 3.70197 3.70847 3.71475 3.71745 3.73351 3.73761 3.74961 3.75750 3.76102 3.76813 3.78160 3.78607 3.79114 3.79418 3.80287 3.80495 3.81123 3.81742 3.82325 3.82635 3.84086 3.84446 3.86256 3.87579 3.90333 3.90795 3.91849 3.93022 3.93486 3.94170 3.95453 3.96945 3.97363 3.97853 3.98419 3.99367 3.99907 4.01096 4.01901 4.02399 4.04551 4.06334 4.08161 4.09242 4.11944 4.12687 4.15773 4.17509 4.18343 4.19860 4.20011 4.20170 4.21318 4.21912 4.23051 4.23329 4.24898 4.25476 4.26866 4.28208 4.28851 4.29548 4.30447 4.30736 4.31669 4.32819 4.33135 4.33881 4.34214 4.34287 4.35037 4.35155 4.35570 4.36402 4.36598 4.36655 4.37977 4.38461 4.39360 4.39810 4.40028 4.40951 4.41290 4.41699 4.42701 4.43539 4.43853 4.44724 4.45528 4.45754 4.46505 4.47008 4.47395 4.47654 4.48333 4.49020 4.49439 4.50435 4.51575 4.52940 4.53602 4.54363 4.54512 4.55301 4.55703 4.57080 4.58087 4.58428 4.58922 4.59487 4.60499 4.60721 4.61014 4.61722 4.62352 4.62960 4.63579 4.65574 4.66086 4.66271 4.67676 4.69614 4.70841 4.71938 4.72768 4.75461 4.75940 4.76204 4.76910 4.78128 4.78985 4.79627 4.80441 4.80785 4.81975 4.83652 4.85867 4.85993 4.89744 4.92123 4.93400 4.96256 4.98510 5.00070 5.00627 5.03188 5.07311 5.11070 5.11839 5.13043 5.17813 5.18318 5.22798 5.23831 5.24844 5.25641 5.30991 5.32380 5.33468 5.35579 5.37111 5.38492 5.42729 5.44480 5.50436 5.51260 5.52351 5.54271 5.55805 5.56075 5.58035 5.58578 5.61629 5.63675 5.65491 5.68514 5.71245 5.73875 5.75048 5.78096 5.79135 5.80584 5.81067 5.82289 5.83096 5.85413 5.86246 5.88149 5.88836 5.89410 5.90808 5.92824 5.93367 5.94488 5.94955 5.95616 5.96511 5.97784 5.98560 5.98997 6.00252 6.02606 6.11150 6.15066 6.20999 6.26433 6.29926 6.36809 6.45242 6.50933 6.62580 6.65360 6.68787 6.77001 6.84793 6.91640 7.03478 7.06408 7.08085 7.10102 7.10543 7.12019 7.14542 7.15412 7.16501 7.18921 7.19648 7.21954 7.22272 7.23195 7.24906 7.25630 7.28188 7.29642 7.30236 7.30549 7.30835 7.31560 7.32029 7.32595 7.32805 7.33192 7.33314 7.34717 7.35134 7.36578 7.37512 7.40032 7.42800 7.44585 7.44959 7.45072 7.46346 7.47321 7.47951 7.48364 7.50606 7.51140 7.52085 7.54293 7.54358 7.57129 7.60580 7.61915 7.63002 7.63697 7.64133 7.65264 7.66840 7.67515 7.69176 7.69675 7.70205 7.71412 7.72769 7.75668 7.77504 7.81606 7.86175 7.87461 7.90832 7.91559 7.92329 7.94071 7.94752 7.95572 7.97166 7.97295 7.97737 7.98467 8.00017 8.00665 8.01639 8.02957 8.06459 8.09865 8.11886 8.12424 8.13042 8.16023 8.17278 8.19267 8.21665 8.23478 8.26963 8.27537 8.28300 8.29570 8.31810 8.35110 8.36314 8.41877 8.46367 8.46672 8.47251 8.49627 8.59797 8.61663 8.67098 8.71744 8.72159 8.74081 8.81186 8.88050 9.06012 9.38370 9.39525 10.19995 10.20260 10.89141 10.90070 11.17660 14.44804 14.45874 14.46930 14.47462 14.50512 14.50940 14.57449 14.62958 14.70157 14.82739 14.97835 15.06395 15.09992 15.11822 15.24200 23.97885 24.11286 24.32331 24.38121 24.44379 24.48346 24.56874 24.61233 24.64973 24.73800 24.96661 24.97209 24.97896 24.99598 25.18125 25.24704 25.38465 25.39498 25.40268 25.41449 25.80311 25.81016 37.01593 50.25402 50.30355 50.51967 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 -0.529150 -0.766006 -0.855499 -1.162532 0.579068 0.108879 -0.090586 -0.820411 -0.611706 -0.547213 -0.546069 0.360812 1.145973 0.567162 0.735294 -0.650027 -0.501952 0.179331 -0.112561 -0.248009 0.831803 -0.460283 -0.131266 0.036665 -0.068388 -0.437673 0.141442 0.278284 0.171016 0.154259 0.308035 0.161594 0.161422 0.151801 0.156746 0.157000 0.151012 0.166963 0.153581 0.189162 0.240153 0.161265 0.154142 0.154463 0.171468 0.160952 0.144375 0.153784 0.151424 -0.00000 -3.1467 4.0016 -1.9147 5.4388 -145.9911 -153.4561 -167.6270 -6.1967 -9.6606 15.3423 9.7003 2.2353 -11.9356 -6.1967 -9.6606 15.3423 -43.5980 21.6137 -51.4859 -29.4687 -14.2900 -21.6660 -16.1215 79.0179 -46.3376 51.0613 -6018.7328 -4721.5324 -1822.9354 -71.8241 -110.9840 -82.1364 238.7163 -100.7200 242.3743 -1898.1460 -1288.0722 -1242.7818 98.2716 -129.3014 87.7950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Fenpropathrin CONF1octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1133.0328987 RMSD=2.761e-09 Dipole=1.6514194,-1.167488,-0.6988644 Quadrupole=10.343417,-2.5683312,-7.7750857,-1.1596248,9.8849953,-9.143766 PG=C01 [X(C22H23N1O3)] 0 0.12775026 1.9131204656 0.8784435533 0 0.6727278532 2.2133391884 -1.2923049632 0 -2.2494373765 -2.3174293461 -0.6687797195 0 -2.2555956783 3.0736880864 2.8735226862 0 2.8875497897 0.0379827389 -0.4909214195 0 3.5953542777 1.3681360507 -0.4990461238 0 2.2627806538 1.2466406283 0.2581231392 0 2.2200286359 -0.4875255021 -1.7498596776 0 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