Gaussian 16 GINC-GALAPAGAR ALCAMI Optimization Deltamethrin-cis CONF49 octanol EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 126 126 782 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Br2NO3)] C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 486.0482999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7905,-2.0896,-1.1009;1.0041,.2176,-2.2967;-1.7513,1.3537,.9901;-3.1172,.3577,2.4429;2.3624,-1.7691,1.7198;.5409,3.7153,1.0657;-4.157,1.0888,-.9318;-3.1029,.0956,-1.29;-3.609,.1629,.144;-3.8573,2.5673,-.9175;-5.5684,.7816,-1.3731;-1.7388,.5001,-1.6905;-2.8234,.617,1.3031;-.6926,-.3163,-1.7043;-.9652,1.8332,2.0749;-.1089,.7536,2.6927;-.1268,2.8855,1.4947;.744,.0139,1.8828;-.1885,.5034,4.0543;1.5321,-.976,2.4516;.598,-.4963,4.6082;1.4602,-1.235,3.8155;3.0494,-1.2768,.6417;3.6058,-.0038,.6291;3.2325,-2.1407,-.4286;4.3343,.4036,-.4792;3.978,-1.7254,-1.5212;4.5252,-.4505,-1.5568;-3.4616,-.7942,-1.8;-4.2768,-.6413,.4299;-2.8379,2.8226,-.6395;-4.5254,3.0805,-.2235;-4.0362,2.9838,-1.9106;-6.2953,1.2464,-.7044;-5.7678,-.2906,-1.3885;-5.7465,1.1669,-2.3788;-1.5905,1.5171,-2.0375;-1.5937,2.3007,2.8398;.7979,.2162,.8199;-.8607,1.0793,4.6774;.5418,-.7013,5.669;2.0768,-2.013,4.2478;3.481,.669,1.4684;2.7937,-3.13,-.4036;4.7627,1.3976,-.4913;4.1175,-2.4007,-2.3555;5.0984,-.1251,-2.4152; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476484/Gau-56954.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476484/" 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 Deltamethrin-cis CONF49 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 79 79 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 78.9183361 78.9183361 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 3 3 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.8757 1.8748 1.3379 1.423 1.2053 1.3616 1.3699 1.1483 1.4919 1.5215 1.5086 1.5103 1.5222 1.4781 1.0866 1.472 1.0837 1.087 1.0915 1.0917 1.0915 1.0907 1.0917 1.3271 1.0847 1.5101 1.4652 1.0948 1.3895 1.3867 1.3873 1.0832 1.3874 1.0824 1.3901 1.3847 1.0819 1.0828 1.3893 1.3876 1.3874 1.0828 1.3863 1.0826 1.3882 1.0825 1.3879 1.0824 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.738 121.2976 120.957 117.0473 121.2079 114.7932 112.8104 122.3373 115.1291 123.3675 111.6291 113.6784 124.1417 114.5897 125.3075 114.873 110.4961 114.7625 110.2009 109.4303 107.5188 107.2565 107.3837 110.9042 112.0206 110.4755 107.7873 107.7838 107.7018 124.1926 118.0014 117.7481 122.3473 114.4136 123.238 114.7134 122.4871 122.7904 112.5942 104.8468 111.0619 110.548 110.178 107.3708 119.3526 119.8773 120.768 119.3108 120.1997 120.4871 119.3059 120.3208 120.3728 122.7925 116.7714 120.3866 120.5848 119.9037 119.5112 119.6399 119.7419 120.6181 122.5003 116.7112 120.6998 119.1162 121.0677 119.8159 119.5004 119.8411 120.6585 120.7762 119.104 120.1174 120.4907 119.3369 120.1659 119.4054 120.2398 120.3545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 2 2 -1 -2 181.0418 estimate D2E/DX2|estimate D2E/DX2 179.0418 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -0.4007 179.2317 75.3938 -164.3669 -48.7048 36.7439 -145.8087 38.5381 -144.8675 -2.1378 -147.4192 142.3363 -2.9451 3.4325 144.289 -137.7488 3.1077 -32.0115 -153.5418 88.5944 40.2668 -81.2635 160.8727 -177.8569 60.6128 -57.251 152.6172 32.1385 -87.9362 84.3286 -36.1501 -156.2248 -60.1058 179.4155 59.3409 -0.6157 -143.8683 140.5007 -2.7518 163.0148 -19.8217 89.1664 -93.67 -51.2516 125.912 -53.9112 125.7176 19.2955 -161.0758 163.8817 -16.4895 -4.1332 177.0268 178.6966 -0.1434 54.0017 -125.4808 -62.8947 117.6228 178.587 -0.8955 179.879 0.4355 -0.6432 179.9133 179.6407 -0.0878 0.1656 -179.5628 177.9934 0.6352 -2.5647 -179.9229 0.3268 -179.8532 -179.9449 -0.1249 -177.6657 2.2162 -0.1531 179.7288 -0.3333 179.7858 179.846 -0.0349 177.386 -2.4741 0.9241 -178.936 -176.7337 3.2617 -0.0739 179.9215 -0.9167 179.6332 178.9451 -0.5049 -0.8014 -179.8732 179.2032 0.1314 0.0597 -179.7485 179.5042 -0.304 0.8086 -179.3835 179.8726 -0.3194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 814 A 782 A 1276 814 3922.7167306699 47 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= 782 RedAO= T EigKep= 1.32D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.38D-07 NBFU= 780 Berny optimization. local minimum Step number 25 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00220 0.00554 0.00705 0.00942 0.01651 0.01715 0.01835 0.01924 0.02024 0.02184 0.02234 0.02235 0.02244 0.02245 0.02249 0.02250 0.02253 0.02255 0.02257 0.02259 0.02264 0.02266 0.02271 0.02276 0.02300 0.02490 0.02663 0.02990 0.03202 0.03684 0.03863 0.04777 0.04912 0.05442 0.05630 0.05672 0.05833 0.05936 0.06386 0.07116 0.07727 0.08283 0.08472 0.09781 0.09828 0.10923 0.12829 0.13127 0.15418 0.15837 0.15985 0.15995 0.15998 0.15999 0.16000 0.16001 0.16001 0.16002 0.16007 0.16013 0.16035 0.16063 0.16141 0.16232 0.16962 0.18229 0.18963 0.19609 0.19677 0.20832 0.21983 0.22004 0.22057 0.22819 0.23254 0.23462 0.23643 0.23703 0.24419 0.24491 0.25122 0.25256 0.25720 0.26332 0.29038 0.30200 0.30993 0.31299 0.31597 0.32069 0.34318 0.34591 0.34619 0.34633 0.34655 0.34731 0.35037 0.35142 0.35284 0.35321 0.35427 0.35550 0.35571 0.35648 0.35671 0.35696 0.35713 0.35732 0.35746 0.35773 0.35976 0.36472 0.36927 0.41449 0.42206 0.43294 0.43391 0.44042 0.47233 0.47497 0.47623 0.47673 0.47795 0.47869 0.47957 0.48423 0.49240 0.51933 0.57697 0.59196 0.63292 1.00413 1.35463 1.88036 -5.27438067e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.61352 3.61216 2.56130 2.73765 2.29624 2.60884 2.62320 2.17659 2.83730 2.90716 2.86467 2.86765 2.91149 2.80189 2.05261 2.78599 2.04630 2.05767 2.06768 2.06859 2.06819 2.06514 2.06920 2.51373 2.04998 2.86769 2.77458 2.06426 2.63774 2.63396 2.63028 2.04481 2.63489 2.04760 2.63609 2.62891 2.04829 2.04769 2.63381 2.63168 2.63424 2.04625 2.63035 2.04723 2.63644 2.04944 2.63679 2.04919 2.04871 2.03391 2.11819 2.10205 2.04842 2.09586 2.00837 1.97848 2.13489 2.01883 2.15437 1.94132 1.98083 2.16258 2.00554 2.18729 2.01336 1.92472 1.98107 1.91693 1.91146 1.88332 1.88693 1.88130 1.92958 1.95219 1.91922 1.88900 1.88529 1.88671 2.17922 2.06082 2.04281 2.13530 1.98929 2.15858 2.00730 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0.00003 -0.00007 -0.00005 -0.00007 -0.00005 -0.00007 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00006 -0.00000 -0.00002 0.00006 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 3.61352 3.61215 2.56130 2.73764 2.29624 2.60883 2.62320 2.17659 2.83734 2.90713 2.86468 2.86764 2.91149 2.80188 2.05261 2.78600 2.04630 2.05767 2.06768 2.06858 2.06819 2.06514 2.06919 2.51372 2.04997 2.86771 2.77457 2.06426 2.63774 2.63395 2.63028 2.04481 2.63489 2.04760 2.63609 2.62890 2.04829 2.04769 2.63380 2.63169 2.63424 2.04625 2.63035 2.04723 2.63644 2.04944 2.63679 2.04919 2.04871 2.03393 2.11820 2.10207 2.04840 2.09579 2.00841 1.97849 2.13492 2.01881 2.15438 1.94132 1.98083 2.16249 2.00561 2.18728 2.01340 1.92471 1.98107 1.91691 1.91146 1.88331 1.88695 1.88131 1.92957 1.95219 1.91921 1.88900 1.88530 1.88672 2.17922 2.06084 2.04280 2.13531 1.98930 2.15857 2.00726 2.14142 2.13409 1.95727 1.82974 1.91392 1.94941 1.92474 1.88537 2.08450 2.08987 2.10873 2.07754 2.10172 2.10390 2.08381 2.09665 2.10269 2.14261 2.03146 2.10756 2.10166 2.09320 2.08832 2.08700 2.07765 2.11853 2.14210 2.02650 2.11278 2.07618 2.10294 2.10403 2.08352 2.07987 2.11975 2.10622 2.08006 2.09690 2.10095 2.08449 2.09762 2.08649 2.09765 2.09905 3.15662 3.11971 0.02395 -3.11293 1.37487 -2.78995 -0.76963 0.68116 -2.52004 0.61058 -2.59501 -0.05880 -2.60418 2.47686 -0.06851 0.06109 2.51468 -2.39939 0.05420 -0.60367 -2.71345 1.50686 0.65017 -1.45962 2.76069 3.12143 1.01164 -1.05123 2.66392 0.55748 -1.53901 1.46416 -0.64228 -2.73876 -1.04202 3.13473 1.03824 -0.00208 -2.51009 2.44596 -0.06205 2.85813 -0.31205 1.56630 -1.60388 -0.86804 2.24496 -0.98265 2.16372 0.28532 -2.85149 2.82000 -0.31681 -0.07236 3.10167 3.09756 -0.01161 0.94705 -2.18093 -1.10107 2.05414 3.08542 -0.04256 -3.14067 0.00780 -0.01284 3.13563 3.13397 0.00206 0.00618 -3.12573 3.08988 0.01042 -0.05860 -3.13806 0.00305 -3.13891 3.13494 -0.00702 -3.08466 0.05443 -0.00140 3.13770 -0.00543 3.13872 3.13653 -0.00250 3.09610 -0.05428 0.02158 -3.12880 -3.08809 0.06217 -0.00932 3.14093 -0.01593 3.13067 3.13445 -0.00213 -0.00884 -3.13353 3.12389 -0.00081 -0.00178 3.14083 3.13476 -0.00582 0.01432 -3.12829 3.13889 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001167 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.797709e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9122 1.9115 1.3554 1.4487 1.2151 1.3805 1.3881 1.1518 1.5014 1.5384 1.5159 1.5175 1.5407 1.4827 1.0862 1.4743 1.0829 1.0889 1.0942 1.0946 1.0944 1.0928 1.095 1.3302 1.0848 1.5175 1.4682 1.0924 1.3958 1.3938 1.3919 1.0821 1.3943 1.0835 1.395 1.3912 1.0839 1.0836 1.3938 1.3926 1.394 1.0828 1.3919 1.0833 1.3951 1.0845 1.3953 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.5346 121.3632 120.4384 117.3655 120.0838 115.0712 113.3587 122.3201 115.6705 123.4364 111.2294 113.4932 123.9068 114.9092 125.3224 115.3568 110.2782 113.5071 109.8319 109.5188 107.9063 108.1129 107.7906 110.5569 111.8524 109.9632 108.2315 108.019 108.1003 124.8601 118.0765 117.0443 122.3437 113.978 123.6777 115.0096 122.6933 122.2737 112.1448 104.8352 109.6594 111.6928 110.2792 108.0239 119.4337 119.7407 120.8209 119.0348 120.4193 120.5447 119.3937 120.1289 120.4751 122.7617 116.3947 120.7544 120.416 119.9318 119.6522 119.5762 119.0412 121.3825 122.7335 116.1097 121.0535 118.9565 120.4904 120.5513 119.3772 119.1686 121.4523 120.6772 119.1785 120.1436 120.3757 119.4323 120.185 119.5467 120.1864 120.2668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 2 -1 180.8608 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 1.369 -178.3633 78.7713 -159.8546 -44.0998 39.0301 -144.3856 34.9803 -148.6834 -3.3645 -149.2032 141.9159 -3.9228 3.501 144.0847 -137.4752 3.1085 -34.6031 -155.4866 86.3198 37.2376 -83.6458 158.1606 178.8312 57.9478 -60.2459 152.6211 31.931 -88.1886 83.8805 -36.8096 -156.9292 -59.7161 179.5937 59.4742 -0.1275 -143.8235 140.1349 -3.5612 163.7453 -17.8959 89.7288 -91.9124 -49.7484 128.6104 -56.2922 123.9795 16.3592 -163.3691 161.5825 -18.1458 -4.1431 177.7075 177.4827 -0.6667 54.2655 -124.9556 -63.0825 117.6963 176.7857 -2.4354 -179.9471 0.4468 -0.7346 179.6593 179.5641 0.1188 0.354 -179.0913 177.0352 0.5957 -3.3592 -179.7987 0.1748 -179.8462 179.6181 -0.4029 -176.7371 3.1203 -0.0794 179.778 -0.311 179.8351 179.7099 -0.144 177.3961 -3.1063 1.2366 -179.2658 -176.9375 3.56 -0.5349 179.9626 -0.9121 179.3741 179.5906 -0.1231 -0.5059 -179.5381 178.9849 -0.0474 -0.1026 179.9554 179.6084 -0.3336 0.8206 -179.2375 179.8455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0661117090 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 0 486.0482999999997 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4.885575 6.445600 3.779959 2.393982 4.653596 2.776637 1.387411 2.398649 0.000000 5.474186 6.298997 4.999782 5.037202 2.343325 5.736910 7.712916 6.975559 6.413278 8.070588 8.965942 6.600036 5.300040 5.995540 4.280890 2.770760 4.988250 2.409976 2.407752 1.390078 1.384689 0.000000 4.294392 3.879536 5.485191 6.628903 1.369859 5.602950 7.746143 6.592823 6.830360 8.056710 9.086334 5.614585 6.205821 4.519817 5.276631 4.278279 5.304676 2.918992 5.029777 2.380787 4.727698 3.549632 0.000000 5.164388 3.921557 5.538249 6.972790 2.419094 4.839015 7.993176 6.978526 7.233022 8.043716 9.422915 5.848075 6.494134 4.900916 5.134128 4.316421 4.798897 3.124385 5.136775 2.926945 5.012264 4.033923 1.389349 0.000000 4.079151 3.743958 6.249996 7.403174 2.347522 6.615925 8.080054 6.773546 7.241607 8.524709 9.321368 5.768965 6.875842 4.512513 6.299263 5.411554 6.343985 4.022109 6.228283 3.541695 5.917278 4.687628 1.387626 2.413366 0.000000 5.732873 3.798485 6.332185 8.004115 3.666662 5.267259 8.530880 7.487612 7.971347 8.483933 9.950130 6.193528 7.379298 5.223898 6.054098 5.470446 5.473325 4.315165 6.404579 4.283117 6.375832 5.421205 2.393971 1.387417 2.773013 0.000000 4.800827 3.636042 6.972314 8.390229 3.621643 6.935946 8.628137 7.314982 7.993831 8.954603 9.871205 6.137113 7.728002 4.882014 7.073305 6.372276 6.870609 5.007095 7.308513 4.725197 7.106687 5.921180 2.396258 2.779647 1.386344 2.396962 0.000000 5.581349 3.659520 7.009796 8.663607 4.141622 6.332936 8.839695 7.652304 8.332752 8.932155 10.170186 6.337197 7.957403 5.221661 6.967771 6.401874 6.487024 5.132641 7.390168 5.030183 7.309794 6.234729 2.773940 2.413134 2.408474 1.388238 1.387890 0.000000 3.049799 4.605738 3.914503 4.409949 6.874395 6.675957 2.187013 1.086554 2.171876 3.497922 2.665364 2.157602 3.468153 2.811539 5.305722 5.815555 5.959513 5.648284 6.831521 6.560996 7.591720 7.480092 6.970449 7.514888 6.964551 7.997202 7.502824 7.997904 0.000000 4.073746 6.005032 3.266794 2.528815 6.856730 6.526492 2.204904 2.208877 1.083668 3.505158 2.634966 3.498613 2.111475 4.184120 4.449318 4.943450 5.549270 5.267771 5.582213 6.159859 6.422132 6.687937 7.356760 7.910908 7.705594 8.721810 8.551304 9.025516 2.379151 0.000000 5.341750 4.928889 2.448312 3.956655 7.327559 3.888630 2.198049 2.815991 2.877987 1.087026 3.486980 2.776058 2.939217 3.948249 3.443018 4.778328 3.450958 5.203985 5.867747 6.563736 7.096486 7.401708 7.287448 7.149835 7.844079 7.570910 8.241314 8.109921 3.849318 3.900323 0.000000 6.438095 6.562811 3.485736 4.062796 8.645019 5.266206 2.145806 3.474272 3.080195 1.091462 2.773831 4.071305 3.361054 5.331152 4.417432 5.781388 4.726320 6.450401 6.614370 7.765688 7.898664 8.412163 8.781334 8.738252 9.353553 9.258848 9.853401 9.806118 4.316340 3.786853 1.757042 0.000000 6.076903 5.762435 4.036347 5.166598 8.758476 5.508521 2.136249 3.097984 3.515903 1.091695 2.736051 3.390387 4.171429 4.702372 5.161346 6.448885 5.185489 6.786799 7.519135 8.106523 8.722519 8.988689 8.652854 8.589319 9.016152 8.875363 9.303536 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0.1772544 0.1215019 0.0977937 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= 801 801 801 801 801 MxSgAt= 47 MxSgA2= 47. 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= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.89D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 1.34518344e+00 -4.64548170e-01 -4.29774848e-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 35 35 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 -0.001319751 -0.014662775 0.005465393 0.013022749 0.005579951 -0.004447652 0.001566232 0.003462533 -0.012419044 -0.004683402 -0.003512209 0.016922327 0.001321633 -0.012038181 0.002601859 0.005054172 0.005884725 -0.003075325 -0.003598881 0.004597979 -0.003121221 0.002536117 -0.002511980 -0.007849508 -0.001430035 -0.005512617 0.008231757 0.001426079 0.004345374 0.000191497 -0.003918483 -0.001553577 -0.000887463 -0.002546633 0.003280032 -0.002171053 -0.007140903 -0.003089577 -0.009992187 -0.006032860 0.005307974 -0.000415677 0.006605160 0.006711570 0.007895204 -0.000530942 -0.000095422 0.000473420 -0.003352007 -0.001638681 0.001746983 -0.000093702 0.000987081 -0.006067202 -0.002610087 0.002822161 0.003679171 -0.004064918 0.004706513 0.004998457 -0.000262968 -0.000803168 0.004885794 0.002124975 -0.003738451 0.002925628 0.003110222 0.002389942 -0.006462365 0.000584398 0.004007561 0.003618299 -0.000841451 -0.004926889 -0.000769112 0.002074166 0.004521651 0.000125974 0.000749806 -0.003271023 -0.003543820 0.002668383 0.001334231 -0.003883825 0.000967114 -0.000480497 0.000177463 0.000709837 0.000601162 0.001255591 0.001735781 -0.001616725 0.001353089 -0.001484595 0.000491777 0.001432277 -0.000649015 0.000428788 -0.002071878 -0.001044824 0.001254811 0.001511938 0.000063583 -0.001763073 0.000128950 0.000224685 0.001125737 -0.002004805 0.000826549 0.000071446 0.000493270 -0.001108917 -0.001654111 -0.001382596 0.000102926 -0.000365226 0.000274999 -0.000862715 0.000365735 0.000183008 -0.000130963 -0.000284128 0.001492596 0.001042892 -0.000715006 -0.001066408 -0.001210080 -0.000782838 0.000707327 -0.000922315 -0.000180227 0.001303222 0.000558212 0.001397888 -0.000039473 0.000107634 -0.000928487 -0.001198089 0.000657142 0.000448246 -0.001206790 0.016922327 0.004019361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.81195578452 -6278.81195699172 -0.000001207201 -6278.81195698847 0.000000003254 -6278.81195701061 -0.000000022137 -6278.81195701115 -0.000000000548 -6278.81195701231 -0.000000001151 -6278.81195701225 0.000000000055 -6278.81195701207 0.000000000180 -6278.81195701 8 6.267825116747e+03 -2.273940425944e+04 6.291675973918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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) PT166870.900S Sun Sep 8 08:58:39 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br 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 0.017957 0.102617 0.183515 -0.271700 0.015982 -0.312458 -0.200607 0.109625 -0.155846 -0.593218 -0.264563 -0.462328 -0.342473 0.017446 0.452225 0.803443 -0.428944 1.041460 -0.396757 -1.026534 -0.221891 -0.578325 -0.215033 0.063961 -0.126716 -0.140934 -0.109036 -0.236133 0.206035 0.199994 0.148389 0.167218 0.168651 0.164858 0.157532 0.169183 0.203320 0.235339 0.169139 0.155009 0.165478 0.164631 0.172195 0.157427 0.159180 0.156306 0.155382 -0.00000 -482.84353 -482.84026 -62.49623 -62.49296 -56.31669 -56.31352 -56.31272 -56.31251 -56.30937 -56.30921 -19.19063 -19.17194 -19.12838 -14.33582 -10.32277 -10.29136 -10.27356 -10.24877 -10.24118 -10.23482 -10.20842 -10.20621 -10.20240 -10.20078 -10.20029 -10.18816 -10.18574 -10.18389 -10.18340 -10.17851 -10.17737 -10.17659 -10.17465 -10.17207 -10.16228 -10.16193 -8.70591 -8.70265 -6.53759 -6.53462 -6.52437 -6.52383 -6.52089 -6.52048 -2.64846 -2.64543 -2.64474 -2.64435 -2.64155 -2.64126 -2.63385 -2.63385 -2.63036 -2.63035 -1.13154 -1.08912 -1.04205 -0.93622 -0.89969 -0.88060 -0.86331 -0.85926 -0.81635 -0.78571 -0.77268 -0.76163 -0.75599 -0.75297 -0.73721 -0.72863 -0.69609 -0.67101 -0.64980 -0.63134 -0.61452 -0.60029 -0.59392 -0.57692 -0.55877 -0.55175 -0.54116 -0.51774 -0.50448 -0.49616 -0.49384 -0.48944 -0.48313 -0.47828 -0.47478 -0.46253 -0.45266 -0.44537 -0.44160 -0.43832 -0.42872 -0.42237 -0.41777 -0.41205 -0.40910 -0.40339 -0.39510 -0.39147 -0.38507 -0.38371 -0.38005 -0.37588 -0.37472 -0.36963 -0.36328 -0.36222 -0.35800 -0.34934 -0.34885 -0.34051 -0.32920 -0.32424 -0.31410 -0.30520 -0.30145 -0.29022 -0.28390 -0.27062 -0.26439 -0.26016 -0.24762 -0.23053 -0.04681 -0.04525 -0.03566 -0.02628 -0.01806 -0.01158 -0.00712 -0.00321 0.00050 0.00328 0.01102 0.01297 0.01547 0.01972 0.02749 0.02834 0.03062 0.03473 0.03750 0.04502 0.04647 0.04846 0.05068 0.05199 0.05314 0.05927 0.06219 0.06952 0.07095 0.07343 0.07710 0.07905 0.08259 0.08304 0.08725 0.09153 0.09440 0.09873 0.10080 0.10279 0.10586 0.10704 0.11150 0.11331 0.11631 0.11810 0.12183 0.12330 0.12491 0.12897 0.13166 0.13388 0.13676 0.13710 0.14001 0.14211 0.14468 0.14600 0.14891 0.15355 0.15553 0.15723 0.15960 0.16204 0.16580 0.16877 0.17005 0.17361 0.17557 0.17880 0.18160 0.18315 0.18560 0.18761 0.18948 0.19270 0.19717 0.19781 0.20036 0.20199 0.20452 0.20685 0.20738 0.21120 0.21298 0.21555 0.21765 0.21928 0.22076 0.22408 0.22511 0.22609 0.22732 0.22796 0.23228 0.23422 0.23697 0.23760 0.23857 0.24060 0.24249 0.24728 0.24862 0.25075 0.25493 0.25560 0.25768 0.26042 0.26052 0.26323 0.26523 0.26664 0.26888 0.27058 0.27233 0.27893 0.28155 0.28399 0.28513 0.28650 0.29008 0.29145 0.29424 0.30092 0.30270 0.30484 0.30761 0.30857 0.31424 0.31643 0.31761 0.31984 0.32186 0.32477 0.32941 0.33301 0.33533 0.34312 0.34475 0.34705 0.35117 0.35503 0.35669 0.35936 0.36613 0.36696 0.37439 0.37830 0.38281 0.38936 0.39327 0.39632 0.40380 0.40685 0.40973 0.41299 0.41895 0.42578 0.43147 0.43929 0.44052 0.44923 0.45101 0.45874 0.46166 0.46912 0.47896 0.48381 0.48529 0.49616 0.50187 0.50680 0.51451 0.52262 0.53017 0.53406 0.54032 0.54297 0.55056 0.55462 0.55754 0.56165 0.56475 0.56734 0.56915 0.57713 0.57866 0.58049 0.58858 0.59623 0.59671 0.60434 0.60512 0.61258 0.61529 0.62246 0.62821 0.63010 0.63530 0.63674 0.64181 0.64355 0.64947 0.65268 0.65644 0.66290 0.66774 0.67053 0.67453 0.67798 0.68008 0.68489 0.68523 0.68914 0.69392 0.69588 0.70268 0.70537 0.70733 0.71016 0.71271 0.71543 0.71940 0.72266 0.72881 0.73117 0.73569 0.73866 0.74292 0.74546 0.74707 0.75503 0.75749 0.76111 0.76517 0.76822 0.77989 0.78017 0.78196 0.78989 0.79581 0.80056 0.80189 0.80560 0.80974 0.81501 0.82336 0.82766 0.83091 0.83323 0.83731 0.84244 0.84694 0.85229 0.85846 0.86249 0.86722 0.87279 0.87327 0.88606 0.89186 0.89755 0.90126 0.90653 0.91790 0.91837 0.92899 0.93732 0.94060 0.94856 0.95465 0.96196 0.96460 0.96931 0.97055 0.97448 0.98792 0.99480 1.00318 1.00772 1.01850 1.02326 1.03054 1.03922 1.04090 1.04543 1.05522 1.06072 1.06975 1.07396 1.08105 1.08896 1.09296 1.09822 1.10531 1.10908 1.11339 1.12519 1.13605 1.14038 1.14525 1.14865 1.15308 1.15944 1.17710 1.19393 1.19854 1.21059 1.22733 1.23145 1.23716 1.25875 1.27635 1.28999 1.30178 1.30814 1.31691 1.33888 1.34285 1.34976 1.36234 1.36608 1.37354 1.39265 1.39781 1.40493 1.41610 1.42144 1.42833 1.44813 1.46265 1.47555 1.48056 1.48513 1.48812 1.49317 1.50707 1.51718 1.51914 1.52473 1.52789 1.53530 1.54968 1.55258 1.56090 1.56664 1.57342 1.57435 1.57722 1.58261 1.58329 1.59075 1.60104 1.60526 1.61504 1.63143 1.63339 1.64117 1.65089 1.65906 1.66269 1.66658 1.67097 1.67887 1.68280 1.69016 1.69477 1.70240 1.70629 1.71670 1.72523 1.72975 1.73942 1.74469 1.74740 1.75509 1.76156 1.76823 1.77002 1.77996 1.78985 1.79440 1.80913 1.81620 1.82574 1.83321 1.83821 1.84764 1.85434 1.86268 1.87443 1.87650 1.89579 1.90369 1.91068 1.91717 1.92320 1.92945 1.93507 1.94162 1.94808 1.95271 1.95378 1.95746 1.97493 1.97778 1.97879 1.98768 1.99942 2.00321 2.01080 2.01303 2.01939 2.02583 2.02959 2.04583 2.05818 2.05962 2.07016 2.08312 2.08461 2.08968 2.09325 2.09550 2.10143 2.10577 2.11305 2.12193 2.13778 2.14404 2.15682 2.17080 2.18359 2.18870 2.19864 2.21241 2.21846 2.22860 2.23271 2.25461 2.26340 2.26654 2.28435 2.30227 2.32415 2.32650 2.34352 2.34782 2.35919 2.40309 2.41276 2.41724 2.43356 2.43497 2.44561 2.45522 2.45864 2.47507 2.47772 2.49198 2.50813 2.51483 2.52075 2.52746 2.53904 2.55497 2.56522 2.58774 2.61588 2.62713 2.63357 2.63697 2.65461 2.66032 2.66638 2.67845 2.69908 2.71034 2.72197 2.72303 2.72563 2.73424 2.73908 2.74485 2.75962 2.75993 2.76689 2.77170 2.77570 2.77802 2.78611 2.78997 2.79257 2.79979 2.80753 2.80762 2.82010 2.82987 2.83370 2.83806 2.84559 2.85442 2.85751 2.86757 2.87608 2.89025 2.89696 2.90225 2.91504 2.92368 2.92797 2.93794 2.94184 2.95431 2.95715 2.96625 2.97699 2.98164 2.99828 3.00426 3.01631 3.04983 3.06204 3.07529 3.08860 3.09538 3.10458 3.10552 3.11748 3.12697 3.13550 3.16320 3.16614 3.17506 3.19165 3.20889 3.22362 3.23136 3.24013 3.25928 3.28092 3.29533 3.32790 3.35022 3.36319 3.37906 3.38607 3.39885 3.42349 3.45608 3.46438 3.52032 3.54500 3.55387 3.58152 3.60445 3.62405 3.64271 3.65338 3.68435 3.69921 3.70856 3.73356 3.78792 3.80064 3.82352 3.84008 3.85163 3.91892 3.97642 3.99116 3.99879 4.01741 4.02760 4.03807 4.08341 4.10045 4.11364 4.14576 4.15505 4.17008 4.18199 4.18432 4.19135 4.21566 4.22516 4.23782 4.25144 4.26416 4.27670 4.29096 4.31180 4.34704 4.42046 4.54935 4.56503 4.57581 4.59589 4.64855 4.84498 4.85727 5.11684 5.15979 5.16852 5.24780 5.43861 5.44387 5.65255 5.89095 5.90807 6.83166 6.85985 7.61547 7.63736 7.67121 7.71576 7.76745 7.78365 23.57200 23.61579 23.64088 23.77757 23.80751 23.87745 23.89430 23.94863 23.95262 23.95897 23.97138 23.97600 23.99218 24.00125 24.07232 24.07722 24.09226 24.10486 24.18416 24.19851 24.22017 24.35371 35.87882 48.07649 48.09883 49.93573 49.98229 50.02235 289.81087 289.83314 289.86486 289.91099 289.98389 290.004811020 .903591020 .93254 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 Br Br 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 0.007304 0.093982 0.178370 -0.284034 0.006630 -0.303558 -0.185275 0.083372 -0.106762 -0.592131 -0.261439 -0.503545 -0.360747 0.108534 0.467446 0.823745 -0.489948 1.003277 -0.376710 -1.062236 -0.221925 -0.558448 -0.185663 0.106084 -0.136776 -0.178261 -0.141756 -0.225367 0.206711 0.201644 0.147241 0.167302 0.169862 0.166538 0.158950 0.170538 0.205874 0.234869 0.161975 0.159088 0.168107 0.167054 0.174605 0.158941 0.160989 0.158670 0.156879 -0.00000 1.29723388e+00 -5.25066458e-01 -4.81403019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2972 -1.3346 -1.2236 3.7617 -173.7337 -177.3042 -201.9319 -7.3819 2.3517 -1.8388 10.5896 7.0190 -17.6086 -7.3819 2.3517 -1.8388 81.5367 -38.4674 -120.8668 -26.3940 -116.4188 21.1109 -18.2242 -71.3684 -20.8037 25.8924 -8752.2226 -4323.8289 -2502.6380 32.7928 -45.1834 61.0927 -75.4981 -82.6626 -114.1670 -2180.8953 -1727.1605 -1160.4188 48.7451 95.0866 11.7630 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -6278.811957 7.038E-9 4.523E-6 5.9407307,-11.0745923,5.1338615,-6.0325162,6.0547295,0.3898152 C01 [X(C22H19Br2N1O3)] -1.4015311 -0.1977359 -0.4322853 0.000001176 0.000002681 -0.000004215 0.000001832 -0.000002686 0.000003950 0.000006676 0.000001607 0.000003260 -0.000003043 -0.000005496 0.000005400 0.000002388 -0.000009017 0.000007740 0.000001215 -0.000003150 0.000004994 -0.000002001 0.000011207 0.000002090 0.000000238 -0.000000819 0.000001652 -0.000003911 -0.000009388 -0.000010310 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Gaussian 16 GINC-GALAPAGAR ALCAMI Optimization Deltamethrin-cis CONF49 octanol EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 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Optimization Deltamethrin-cis CONF49 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 79 79 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 78.9183361 78.9183361 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 3 3 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 24.5000000 24.5000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9122 1.9115 1.3554 1.4487 1.2151 1.3805 1.3881 1.1518 1.5014 1.5384 1.5159 1.5175 1.5407 1.4827 1.0862 1.4743 1.0829 1.0889 1.0942 1.0946 1.0944 1.0928 1.095 1.3302 1.0848 1.5175 1.4682 1.0924 1.3958 1.3938 1.3919 1.0821 1.3943 1.0835 1.395 1.3912 1.0839 1.0836 1.3938 1.3926 1.394 1.0828 1.3919 1.0833 1.3951 1.0845 1.3953 1.0844 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.5346 121.3632 120.4384 117.3655 120.0838 115.0712 113.3587 122.3201 115.6705 123.4364 111.2294 113.4932 123.9068 114.9092 125.3224 115.3568 110.2782 113.5071 109.8319 109.5188 107.9063 108.1129 107.7906 110.5569 111.8524 109.9632 108.2315 108.019 108.1003 124.8601 118.0765 117.0443 122.3437 113.978 123.6777 115.0096 122.6933 122.2737 112.1448 104.8352 109.6594 111.6928 110.2792 108.0239 119.4337 119.7407 120.8209 119.0348 120.4193 120.5447 119.3937 120.1289 120.4751 122.7617 116.3947 120.7544 120.416 119.9318 119.6522 119.5762 119.0412 121.3825 122.7335 116.1097 121.0535 118.9565 120.4904 120.5513 119.3772 119.1686 121.4523 120.6772 119.1785 120.1436 120.3757 119.4323 120.185 119.5467 120.1864 120.2668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.8608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7462 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 1.369 -178.3633 78.7713 -159.8546 -44.0998 39.0301 -144.3856 34.9803 -148.6834 -3.3645 -149.2032 141.9159 -3.9228 3.501 144.0847 -137.4752 3.1085 -34.6031 -155.4866 86.3198 37.2376 -83.6458 158.1606 178.8312 57.9478 -60.2459 152.6211 31.931 -88.1886 83.8805 -36.8096 -156.9292 -59.7161 179.5937 59.4742 -0.1275 -143.8235 140.1349 -3.5612 163.7453 -17.8959 89.7288 -91.9124 -49.7484 128.6104 -56.2922 123.9795 16.3592 -163.3691 161.5825 -18.1458 -4.1431 177.7075 177.4827 -0.6667 54.2655 -124.9556 -63.0825 117.6963 176.7857 -2.4354 -179.9471 0.4468 -0.7346 179.6593 179.5641 0.1188 0.354 -179.0913 177.0352 0.5957 -3.3592 -179.7987 0.1748 -179.8462 179.6181 -0.4029 -176.7371 3.1203 -0.0794 179.778 -0.311 179.8351 179.7099 -0.144 177.3961 -3.1063 1.2366 -179.2658 -176.9375 3.56 -0.5349 179.9626 -0.9121 179.3741 179.5906 -0.1231 -0.5059 -179.5381 178.9849 -0.0474 -0.1026 179.9554 179.6084 -0.3336 0.8206 -179.2375 179.8455 -0.2125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00175 0.00255 0.00300 0.00411 0.00945 0.01220 0.01600 0.01733 0.01737 0.01762 0.01797 0.01854 0.01867 0.01950 0.02007 0.02091 0.02200 0.02228 0.02338 0.02374 0.02477 0.02566 0.02628 0.02840 0.02853 0.02919 0.02970 0.03213 0.03269 0.03362 0.04052 0.04343 0.04457 0.04508 0.04578 0.04697 0.04923 0.05178 0.05983 0.06060 0.06210 0.07117 0.07744 0.08238 0.08483 0.09321 0.10264 0.10657 0.10845 0.10877 0.11100 0.11203 0.11420 0.11708 0.11900 0.12107 0.12141 0.12305 0.12361 0.12431 0.12484 0.13915 0.14103 0.14827 0.15137 0.15690 0.16454 0.16873 0.17295 0.17781 0.18043 0.18138 0.18490 0.19068 0.19262 0.19428 0.19642 0.20183 0.21376 0.22029 0.22150 0.22521 0.23106 0.24462 0.24820 0.26162 0.26603 0.27998 0.29100 0.30028 0.30295 0.31072 0.31728 0.32173 0.32529 0.32911 0.33013 0.33179 0.33316 0.33652 0.33874 0.34093 0.34670 0.34973 0.35445 0.35484 0.35547 0.35584 0.35657 0.35748 0.35817 0.35918 0.35982 0.36051 0.36135 0.36423 0.36653 0.39409 0.39734 0.41075 0.43199 0.45673 0.46025 0.46250 0.46468 0.46690 0.48519 0.50658 0.51512 0.59719 0.61697 0.81107 1.25387 1.76332 Angle between quadratic step and forces= 79.72 degrees. 1 2 0.00045716 0.00000016 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.61352 3.61216 2.56130 2.73765 2.29624 2.60884 2.62320 2.17659 2.83730 2.90716 2.86467 2.86765 2.91149 2.80189 2.05261 2.78599 2.04630 2.05767 2.06768 2.06859 2.06819 2.06514 2.06920 2.51373 2.04998 2.86769 2.77458 2.06426 2.63774 2.63396 2.63028 2.04481 2.63489 2.04760 2.63609 2.62891 2.04829 2.04769 2.63381 2.63168 2.63424 2.04625 2.63035 2.04723 2.63644 2.04944 2.63679 2.04919 2.04871 2.03391 2.11819 2.10205 2.04842 2.09586 2.00837 1.97848 2.13489 2.01883 2.15437 1.94132 1.98083 2.16258 2.00554 2.18729 2.01336 1.92472 1.98107 1.91693 1.91146 1.88332 1.88693 1.88130 1.92958 1.95219 1.91922 1.88900 1.88529 1.88671 2.17922 2.06082 2.04281 2.13530 1.98929 2.15858 2.00730 2.14140 2.13408 1.95730 1.82972 1.91392 1.94941 1.92473 1.88537 2.08451 2.08987 2.10872 2.07755 2.10171 2.10390 2.08381 2.09664 2.10269 2.14260 2.03147 2.10756 2.10166 2.09320 2.08832 2.08700 2.07766 2.11852 2.14210 2.02650 2.11278 2.07618 2.10295 2.10402 2.08353 2.07988 2.11974 2.10622 2.08006 2.09690 2.10095 2.08449 2.09762 2.08648 2.09765 2.09905 3.15662 3.11971 0.02389 -3.11303 1.37482 -2.78999 -0.76969 0.68120 -2.52000 0.61052 -2.59502 -0.05872 -2.60409 2.47690 -0.06847 0.06110 2.51475 -2.39939 0.05425 -0.60394 -2.71375 1.50656 0.64992 -1.45989 2.76042 3.12119 1.01138 -1.05149 2.66374 0.55730 -1.53918 1.46399 -0.64245 -2.73893 -1.04224 3.13450 1.03802 -0.00223 -2.51019 2.44581 -0.06215 2.85789 -0.31234 1.56606 -1.60417 -0.86827 2.24467 -0.98248 2.16385 0.28552 -2.85133 2.82015 -0.31670 -0.07231 3.10158 3.09766 -0.01164 0.94711 -2.18089 -1.10100 2.05419 3.08549 -0.04251 -3.14067 0.00780 -0.01282 3.13565 3.13399 0.00207 0.00618 -3.12573 3.08985 0.01040 -0.05863 -3.13808 0.00305 -3.13891 3.13493 -0.00703 -3.08464 0.05446 -0.00139 3.13772 -0.00543 3.13871 3.13653 -0.00251 3.09615 -0.05422 0.02158 -3.12878 -3.08814 0.06213 -0.00934 3.14094 -0.01592 3.13067 3.13445 -0.00215 -0.00883 -3.13353 3.12388 -0.00083 -0.00179 3.14081 3.13476 -0.00582 0.01432 -3.12828 3.13890 -0.00371 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 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Displacement|RMS Displacement| 0.000016 0.000003 0.003660 0.000457 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.066562e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3901.1587050802 47 47 47 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 -0.0661980831 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.225015 0.000000 4.164128 4.433451 0.000000 5.008744 6.360967 2.252952 0.000000 4.127864 4.571804 5.245699 6.087121 0.000000 6.408490 4.893161 3.315170 5.158770 5.897528 0.000000 4.694347 5.446740 3.118040 3.624022 7.612451 5.781471 0.000000 3.236033 4.272105 2.937480 3.778022 6.485490 5.692429 1.501433 0.000000 3.884134 5.275161 2.373746 2.374190 6.504395 5.573302 1.538401 1.540696 0.000000 5.630300 5.580462 3.104546 4.073702 8.035723 4.974180 1.515919 2.618865 2.646259 0.000000 5.649756 6.709152 4.562764 4.579768 8.908800 7.247679 1.517493 2.579090 2.578360 2.534748 0.000000 2.858977 2.852813 2.807622 4.400115 5.739503 4.855534 2.614023 1.482694 2.662624 3.063533 3.872295 0.000000 4.230222 5.324642 1.355383 1.215115 5.814457 4.602294 2.659063 2.678399 1.474283 3.122905 3.858564 3.210259 0.000000 1.912191 1.911471 3.334468 4.918484 4.724171 5.090385 3.838878 2.494485 3.520125 4.360280 5.038205 1.330208 3.843857 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5.554822 7.520405 6.981978 6.195763 7.783780 8.750270 6.761479 4.947613 6.382459 3.798381 2.407201 4.694769 2.793394 1.394324 2.407682 0.000000 5.361858 6.205947 5.025146 5.182193 2.358819 5.795448 7.749077 6.958870 6.441626 8.104825 9.015108 6.555435 5.375161 5.917387 4.300280 2.782776 5.034738 2.422598 2.417340 1.394959 1.391160 0.000000 4.256840 3.787981 5.549897 6.819158 1.388140 5.705951 7.796735 6.611856 6.907943 8.090018 9.141001 5.601781 6.333335 4.480869 5.337342 4.327138 5.394510 2.962686 5.076645 2.414046 4.766691 3.576303 0.000000 5.138769 3.816967 5.584084 7.122554 2.441682 4.928514 8.029813 6.988741 7.291816 8.061242 9.463797 5.831059 6.593940 4.862134 5.173832 4.346618 4.870685 3.145991 5.171584 2.946306 5.045006 4.056747 1.393751 0.000000 4.116876 3.734545 6.363537 7.644027 2.359634 6.757612 8.181868 6.852159 7.377401 8.605908 9.424772 5.819224 7.056367 4.547561 6.401500 5.490867 6.473750 4.095596 6.294929 3.587201 5.963540 4.715596 1.392626 2.425779 0.000000 5.768495 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6.137383 8.402533 7.333988 3.864806 3.404832 3.400987 2.154719 2.155737 1.084133 8.713972 9.974349 8.765542 10.508299 9.684689 11.731378 11.045426 11.017141 6.983961 8.961927 5.477501 9.420926 9.345412 7.556268 4.300856 4.307881 2.484882 2.486988 0.000000 C22H19Br2NO3 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 0 486.0482999999997 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0.1772544 0.1215019 0.0977937 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= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.89D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81195701195 -6278.81195701213 -0.000000000180 -6278.81195701 2 6.267825117538e+03 -2.273940425545e+04 6.291675969138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14525 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.24D-14 1.00D-09 XBig12= 3.16D+02 5.83D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.24D-14 1.00D-09 XBig12= 6.90D+01 9.95D-01. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 1.54D+00 8.17D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 9.64D-03 7.40D-03. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 3.12D-05 3.70D-04. 132 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 5.58D-08 1.33D-05. 59 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 9.30D-11 9.54D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.66D-13 3.83D-08. 2 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 3.44D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 901 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 415.02 Bohr**3. 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1.39265 1.39781 1.40493 1.41610 1.42144 1.42833 1.44813 1.46265 1.47555 1.48056 1.48513 1.48812 1.49317 1.50707 1.51718 1.51914 1.52473 1.52789 1.53530 1.54968 1.55258 1.56090 1.56664 1.57342 1.57435 1.57722 1.58261 1.58329 1.59075 1.60104 1.60526 1.61504 1.63143 1.63339 1.64117 1.65089 1.65906 1.66269 1.66658 1.67097 1.67887 1.68280 1.69016 1.69477 1.70240 1.70629 1.71670 1.72523 1.72975 1.73942 1.74469 1.74740 1.75509 1.76156 1.76823 1.77002 1.77996 1.78985 1.79440 1.80913 1.81620 1.82574 1.83321 1.83821 1.84764 1.85434 1.86268 1.87443 1.87650 1.89579 1.90369 1.91068 1.91717 1.92320 1.92945 1.93507 1.94162 1.94808 1.95271 1.95378 1.95746 1.97493 1.97778 1.97879 1.98768 1.99942 2.00321 2.01080 2.01303 2.01939 2.02583 2.02959 2.04583 2.05818 2.05962 2.07016 2.08312 2.08461 2.08968 2.09325 2.09550 2.10143 2.10577 2.11305 2.12193 2.13778 2.14404 2.15682 2.17080 2.18359 2.18870 2.19864 2.21241 2.21846 2.22860 2.23271 2.25461 2.26340 2.26654 2.28435 2.30227 2.32415 2.32650 2.34352 2.34782 2.35919 2.40309 2.41276 2.41724 2.43356 2.43497 2.44561 2.45522 2.45864 2.47507 2.47772 2.49198 2.50813 2.51483 2.52075 2.52746 2.53904 2.55497 2.56522 2.58774 2.61588 2.62713 2.63357 2.63697 2.65461 2.66032 2.66638 2.67845 2.69908 2.71034 2.72197 2.72303 2.72563 2.73424 2.73908 2.74485 2.75962 2.75993 2.76689 2.77170 2.77570 2.77802 2.78611 2.78997 2.79257 2.79979 2.80753 2.80762 2.82010 2.82987 2.83370 2.83806 2.84559 2.85442 2.85751 2.86757 2.87608 2.89025 2.89696 2.90225 2.91504 2.92368 2.92797 2.93794 2.94184 2.95431 2.95715 2.96625 2.97699 2.98164 2.99828 3.00426 3.01631 3.04983 3.06204 3.07529 3.08860 3.09538 3.10458 3.10552 3.11748 3.12697 3.13550 3.16320 3.16614 3.17506 3.19165 3.20889 3.22362 3.23136 3.24013 3.25928 3.28092 3.29533 3.32790 3.35022 3.36319 3.37906 3.38607 3.39885 3.42349 3.45608 3.46438 3.52032 3.54500 3.55387 3.58152 3.60445 3.62405 3.64271 3.65338 3.68435 3.69921 3.70856 3.73356 3.78792 3.80064 3.82352 3.84008 3.85163 3.91892 3.97642 3.99116 3.99879 4.01741 4.02760 4.03807 4.08341 4.10045 4.11364 4.14576 4.15505 4.17008 4.18199 4.18432 4.19135 4.21566 4.22516 4.23782 4.25144 4.26416 4.27670 4.29096 4.31180 4.34704 4.42046 4.54935 4.56503 4.57581 4.59589 4.64855 4.84498 4.85727 5.11684 5.15979 5.16852 5.24780 5.43861 5.44387 5.65255 5.89095 5.90807 6.83166 6.85985 7.61547 7.63736 7.67121 7.71576 7.76745 7.78365 23.57200 23.61579 23.64088 23.77757 23.80751 23.87745 23.89430 23.94863 23.95262 23.95897 23.97138 23.97600 23.99218 24.00125 24.07232 24.07722 24.09226 24.10486 24.18416 24.19851 24.22017 24.35371 35.87882 48.07649 48.09883 49.93573 49.98229 50.02235 289.81087 289.83314 289.86486 289.91099 289.98389 290.004811020 .903591020 .93254 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 Br Br 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 0.007304 0.093982 0.178370 -0.284034 0.006630 -0.303558 -0.185275 0.083372 -0.106762 -0.592131 -0.261439 -0.503545 -0.360747 0.108534 0.467446 0.823745 -0.489947 1.003277 -0.376710 -1.062236 -0.221925 -0.558448 -0.185663 0.106084 -0.136776 -0.178261 -0.141756 -0.225367 0.206711 0.201644 0.147241 0.167302 0.169862 0.166538 0.158950 0.170538 0.205874 0.234869 0.161975 0.159088 0.168107 0.167054 0.174605 0.158941 0.160989 0.158670 0.156879 -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 27 28 Br Br 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 0.007304 0.093982 0.178370 -0.284034 0.006630 -0.303558 -0.185275 0.290083 0.094881 -0.107727 0.234587 -0.297672 -0.360747 0.108534 0.702315 0.823745 -0.489947 1.165252 -0.217621 -1.062236 -0.053818 -0.391393 -0.185663 0.280689 0.022166 -0.017273 0.016914 -0.068488 -0.00000 1.29723398e+00 -5.25066606e-01 -4.81403056e-01 4.36510404e+02 4.37851685e+01 4.15712201e+02 3.58575750e+00 -3.09768928e+01 3.92840201e+02 -6.6208 -0.0081 -0.0071 -0.0006 5.1717 9.6207 13.9461 24.5471 34.7267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4143 24.1473 34.5518 43.3994 45.5948 48.4923 63.4631 66.1372 69.6547 76.4634 89.8070 100.7389 123.0829 142.4843 160.5276 184.0645 194.8188 208.3466 213.2210 233.0165 241.0837 258.6453 269.6574 279.7854 315.4328 319.3899 327.6287 377.2116 396.1891 407.4058 420.8120 425.7142 430.0889 444.2294 462.2223 475.4540 499.2656 544.7944 553.9660 571.3171 584.2860 597.0001 627.5948 643.0122 662.7156 668.2320 702.8783 708.1586 721.5109 749.0896 757.8820 776.3281 794.9350 810.9477 840.9785 843.6153 853.4414 869.6587 886.8649 906.0222 919.4484 924.9165 952.2468 970.5779 976.4841 982.6819 986.9614 998.5317 999.4738 1003.6159 1014.4524 1015.9395 1017.5516 1027.6142 1043.1657 1056.7578 1076.8185 1101.9090 1111.0085 1141.0511 1160.8357 1163.4078 1176.4863 1188.2167 1189.2712 1218.2679 1219.1964 1252.6045 1278.9761 1284.1598 1315.2416 1325.1183 1328.6269 1341.4424 1348.5437 1349.5346 1355.4574 1372.1716 1412.5265 1420.7674 1433.9313 1471.0681 1475.8557 1482.0912 1483.0391 1499.8882 1503.1382 1511.4535 1518.0682 1622.8677 1625.7740 1638.5403 1639.8023 1651.5700 1713.0352 2358.8329 3018.4919 3028.8182 3078.5862 3081.9169 3083.7162 3095.6189 3127.9932 3133.1689 3166.1158 3168.6499 3174.9246 3176.7220 3178.3003 3186.2904 3190.8732 3196.1060 3198.5655 3199.3196 3207.7785 11.3256 10.4464 6.9274 8.4795 6.2948 12.8191 5.9506 9.4227 4.2910 7.2281 7.3298 6.3672 3.9987 5.0012 5.0902 4.0401 3.5540 2.1311 2.9476 4.1763 2.8854 2.8389 2.8868 2.4769 5.6051 4.8599 6.8989 5.2551 2.9736 5.3291 3.0627 4.7823 5.4939 3.8919 3.4539 3.7545 3.2072 4.5521 7.5323 4.4433 7.7459 5.6481 6.3311 6.0808 5.6754 4.3086 2.1694 2.2426 4.5895 3.4837 3.6929 1.9710 5.6108 1.6654 1.4372 3.2465 4.8483 2.7400 1.9748 1.5361 1.4288 1.5038 2.7741 4.5196 1.9167 1.4214 1.3560 1.3324 2.9686 1.3072 5.7947 2.9545 2.1731 3.1465 2.0755 2.2267 1.3289 1.4979 1.6252 1.7490 2.6754 1.8461 1.1071 1.1568 1.1760 2.7596 2.5041 2.7962 2.3109 2.5193 1.2054 2.4779 1.8948 1.4988 1.8876 1.5779 2.5587 1.5080 1.3849 1.5046 1.6230 2.6466 1.0427 1.0516 2.3706 1.1118 1.1018 2.2522 2.3924 5.7628 6.1066 6.0317 6.2375 8.3038 11.4527 12.6761 1.0357 1.0401 1.1025 1.1017 1.0844 1.1025 1.0873 1.0970 1.0864 1.0886 1.0899 1.0889 1.0880 1.0936 1.0924 1.0948 1.0961 1.0975 1.0910 0.0007 0.0036 0.0049 0.0094 0.0077 0.0178 0.0141 0.0243 0.0123 0.0249 0.0348 0.0381 0.0357 0.0598 0.0773 0.0806 0.0795 0.0545 0.0790 0.1336 0.0988 0.1119 0.1237 0.1142 0.3286 0.2921 0.4363 0.4406 0.2750 0.5211 0.3195 0.5106 0.5988 0.4525 0.4348 0.5001 0.4710 0.7960 1.3619 0.8545 1.5580 1.1860 1.4692 1.4813 1.4686 1.1336 0.6315 0.6626 1.4077 1.1517 1.2497 0.6999 2.0890 0.6453 0.5989 1.3613 2.0806 1.2210 0.9151 0.7429 0.7117 0.7579 1.4821 2.5085 1.0768 0.8087 0.7782 0.7827 1.7472 0.7758 3.5136 1.7967 1.3257 1.9576 1.3307 1.4651 0.9079 1.0716 1.1819 1.3416 2.1241 1.4722 0.9028 0.9623 0.9800 2.4131 2.1931 2.5849 2.2272 2.4477 1.2286 2.5636 1.9707 1.5891 2.0225 1.6932 2.7698 1.6729 1.6280 1.7895 1.9662 3.3744 1.3381 1.3610 3.0719 1.4737 1.4667 3.0315 3.2484 8.9423 9.5097 9.5412 9.8819 13.3450 19.8012 41.5557 5.5600 5.6219 6.1562 6.1652 6.0757 6.2249 6.2678 6.3450 6.4164 6.4400 6.4729 6.4742 6.4754 6.5413 6.5530 6.5889 6.6071 6.6184 6.6140 0.8347 0.3290 0.7289 0.1809 2.2430 0.4282 1.0192 2.4338 1.5994 4.2040 3.1596 4.2917 0.6636 1.9573 1.6118 1.4526 3.1653 0.7092 2.3703 1.7896 3.1822 5.4133 1.2394 7.9659 1.2897 5.3688 7.2048 4.5066 3.1111 9.3557 1.9087 15.9801 20.4830 2.1982 7.2436 13.4736 25.9920 10.9256 8.1418 15.8151 0.8266 2.9762 2.1690 5.0344 4.7235 9.6656 69.7976 21.1078 46.7563 6.9792 83.3892 126.3048 12.7807 48.7030 12.8592 60.4806 24.9077 52.0363 9.6877 44.8613 4.3762 7.9269 61.1815 47.4114 11.8536 2.6893 0.1889 1.5433 20.2558 0.5846 0.1697 26.5585 20.2449 118.1811 20.5310 166.0948 89.7810 15.8530 3.0739 48.6762 30.3370 25.7722 5.5719 47.2820 23.4776 202.0997 126.8817 525.5204 298.2445 113.6525 4.7173 17.1353 17.7722 25.1618 3.9324 1.9928 57.4507 29.9047 14.4242 23.1120 14.2670 50.5612 1.4487 10.3895 21.4644 14.7073 2.3328 254.5550 18.9840 180.7537 32.4306 22.5150 1.7838 29.6662 768.9354 19.6460 40.8928 54.5951 5.2008 66.9267 8.1685 39.7876 3.1157 18.1195 0.4882 12.8325 12.6425 1.8822 4.6003 27.7682 7.0821 6.8479 0.2017 5.9099 4.8354 0.08 0.26 0.03 -0.01 -0.01 -0.06 -0.04 -0.08 -0.06 -0.00 -0.12 -0.07 -0.13 0.00 0.06 -0.01 -0.01 -0.07 0.02 -0.06 0.08 0.05 -0.12 0.05 0.02 -0.11 0.02 -0.05 -0.02 0.08 0.06 -0.04 0.15 0.03 -0.13 0.02 -0.01 -0.11 -0.04 0.03 0.01 -0.00 -0.03 -0.06 -0.08 -0.03 -0.06 -0.08 -0.02 -0.03 -0.07 -0.08 -0.03 -0.01 0.03 -0.10 -0.16 -0.08 -0.03 -0.01 0.03 -0.09 -0.16 -0.02 -0.06 -0.08 -0.08 -0.01 0.08 -0.04 -0.02 0.09 -0.08 -0.02 0.10 0.01 -0.03 0.11 -0.03 -0.04 0.12 0.02 -0.04 0.12 0.10 -0.14 0.07 0.06 -0.14 0.03 -0.09 -0.05 0.03 -0.10 0.03 0.09 -0.02 0.01 0.11 0.03 -0.01 0.16 0.11 -0.08 0.15 0.07 -0.02 0.19 0.02 -0.26 0.00 -0.01 -0.07 -0.11 -0.12 -0.01 0.06 0.07 -0.12 -0.22 0.06 -0.12 -0.22 -0.03 -0.06 -0.08 -0.04 -0.01 0.07 -0.11 -0.02 0.09 0.05 -0.03 0.11 -0.03 -0.04 0.13 0.06 -0.05 0.14 -0.09 0.13 0.13 0.03 0.03 0.15 -0.01 -0.04 -0.03 -0.05 -0.05 -0.06 0.04 0.01 -0.07 0.04 -0.05 0.00 0.00 -0.03 -0.09 -0.02 -0.05 -0.03 -0.05 -0.05 -0.07 0.06 -0.01 -0.10 -0.02 -0.02 -0.14 0.02 -0.06 0.03 -0.04 -0.05 -0.05 -0.01 0.02 0.09 0.01 -0.04 -0.01 0.01 -0.02 0.01 0.03 -0.05 -0.00 0.01 -0.01 -0.02 0.02 -0.01 0.03 0.02 0.01 -0.03 0.03 0.01 0.02 0.03 0.02 -0.00 0.05 -0.04 -0.12 -0.03 -0.08 -0.12 0.12 -0.04 -0.17 -0.03 -0.12 -0.18 0.12 -0.09 -0.23 0.04 -0.12 -0.23 -0.05 -0.06 -0.03 -0.10 -0.06 -0.09 0.06 -0.03 -0.07 0.05 0.01 -0.14 0.10 -0.00 -0.10 -0.02 -0.01 -0.18 -0.06 -0.03 -0.14 0.02 -0.01 -0.14 0.07 -0.12 0.01 0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.02 -0.02 0.04 0.03 0.02 0.04 0.04 0.03 -0.01 -0.08 -0.08 -0.09 0.17 -0.01 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Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 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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 Deltamethrin-cis CONF49 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 79 79 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 78.9183361 78.9183361 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 3 3 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 24.5000000 24.5000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3901.1587050802 47 47 47 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 -0.0661980831 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.225015 0.000000 4.164128 4.433451 0.000000 5.008744 6.360967 2.252952 0.000000 4.127864 4.571804 5.245699 6.087121 0.000000 6.408490 4.893161 3.315170 5.158770 5.897528 0.000000 4.694347 5.446740 3.118040 3.624022 7.612451 5.781471 0.000000 3.236033 4.272105 2.937480 3.778022 6.485490 5.692429 1.501433 0.000000 3.884134 5.275161 2.373746 2.374190 6.504395 5.573302 1.538401 1.540696 0.000000 5.630300 5.580462 3.104546 4.073702 8.035723 4.974180 1.515919 2.618865 2.646259 0.000000 5.649756 6.709152 4.562764 4.579768 8.908800 7.247679 1.517493 2.579090 2.578360 2.534748 0.000000 2.858977 2.852813 2.807622 4.400115 5.739503 4.855534 2.614023 1.482694 2.662624 3.063533 3.872295 0.000000 4.230222 5.324642 1.355383 1.215115 5.814457 4.602294 2.659063 2.678399 1.474283 3.122905 3.858564 3.210259 0.000000 1.912191 1.911471 3.334468 4.918484 4.724171 5.090385 3.838878 2.494485 3.520125 4.360280 5.038205 1.330208 3.843857 0.000000 5.059824 5.037231 1.448701 2.666456 4.949734 2.619820 4.506792 4.375244 3.708599 4.275924 5.917532 4.079425 2.385411 4.349761 0.000000 4.746255 5.079288 2.461501 3.143127 3.687706 3.471336 5.490778 5.029113 4.399670 5.551028 6.867918 4.662440 3.111170 4.516967 1.517518 0.000000 5.699576 4.773706 2.311642 4.039499 5.348951 1.151804 5.081518 4.974330 4.653541 4.480251 6.553847 4.325664 3.552736 4.586930 1.468243 2.470979 0.000000 3.902231 4.104808 2.988806 4.048765 2.433701 3.840287 5.782532 4.977416 4.723028 5.976865 7.185147 4.337567 3.740463 3.810692 2.516553 1.395832 3.062487 0.000000 5.733863 6.407098 3.565997 3.433538 4.163476 4.483472 6.452960 6.102040 5.229854 6.570552 7.716784 5.929857 3.858959 5.788520 2.518767 1.393830 3.525954 2.425848 0.000000 4.290303 4.824009 4.302718 4.984386 1.380537 5.046415 6.958548 6.032640 5.778809 7.292193 8.290246 5.430030 4.856328 4.678506 3.792173 2.402409 4.353366 1.391885 2.785623 0.000000 5.991841 6.878846 4.721158 4.502411 3.639419 5.554822 7.520405 6.981978 6.195763 7.783780 8.750270 6.761479 4.947613 6.382459 3.798381 2.407201 4.694769 2.793394 1.394324 2.407682 0.000000 5.361858 6.205947 5.025146 5.182193 2.358819 5.795448 7.749077 6.958870 6.441626 8.104825 9.015108 6.555435 5.375161 5.917387 4.300280 2.782776 5.034738 2.422598 2.417340 1.394959 1.391160 0.000000 4.256840 3.787981 5.549897 6.819158 1.388140 5.705951 7.796735 6.611856 6.907943 8.090018 9.141001 5.601781 6.333335 4.480869 5.337342 4.327138 5.394510 2.962686 5.076645 2.414046 4.766691 3.576303 0.000000 5.138769 3.816967 5.584084 7.122554 2.441682 4.928514 8.029813 6.988741 7.291816 8.061242 9.463797 5.831059 6.593940 4.862134 5.173832 4.346618 4.870685 3.145991 5.171584 2.946306 5.045006 4.056747 1.393751 0.000000 4.116876 3.734545 6.363537 7.644027 2.359634 6.757612 8.181868 6.852159 7.377401 8.605908 9.424772 5.819224 7.056367 4.547561 6.401500 5.490867 6.473750 4.095596 6.294929 3.587201 5.963540 4.715596 1.392626 2.425779 0.000000 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8.451256 6.137383 8.402533 7.333988 3.864806 3.404832 3.400987 2.154719 2.155737 1.084133 8.713972 9.974349 8.765542 10.508299 9.684689 11.731378 11.045426 11.017141 6.983961 8.961927 5.477501 9.420926 9.345412 7.556268 4.300856 4.307881 2.484882 2.486988 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0948,-1.4714,-1.9673;-1.0123,-2.1691,.9803;1.9982,1.0752,.7219;3.1506,2.3116,-.7678;-2.8379,1.3536,-1.291;.4558,1.7018,3.5887;4.2483,-1.012,.1715;2.95,-1.4472,-.4444;3.4928,-.0377,-.7486;4.3383,-.7368,1.6595;5.5251,-1.5884,-.4121;1.7331,-1.697,.3649;2.8882,1.226,-.2892;.4988,-1.7805,-.124;1.3429,2.2786,1.1921;.2126,2.7097,.2758;.8541,1.9404,2.5346;-.7993,1.8013,-.0394;.205,3.9991,-.2533;-1.8314,2.2051,-.8814;-.8322,4.3846,-1.1017;-1.8533,3.4935,-1.4159;-3.3923,.4211,-.4251;-3.5668,.6667,.9358;-3.8446,-.7613,-1.0054;-4.1822,-.3049,1.7234;-4.4707,-1.7165,-.2098;-4.6349,-1.4975,1.1584;3.0347,-2.0968,-1.3109;3.9267,.0897,-1.7325;3.4303,-.3044,2.0769;5.1628,-.0461,1.8601;4.5467,-1.6701,2.1921;6.3616,-.8988,-.2621;5.4308,-1.7837,-1.4831;5.7707,-2.5323,.0856;1.8521,-1.8491,1.4323;2.0766,3.0816,1.2918;-.784,.8001,.3707;1.0039,4.6904,-.0129;-.8455,5.3845,-1.52;-2.6682,3.7773,-2.0713;-3.2221,1.5943,1.3753;-3.6934,-.9203,-2.0663;-4.3106,-.1219,2.7846;-4.8165,-2.6408,-.6594;-5.1118,-2.248,1.7785; 0.1772544 0.1215019 0.0977937 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= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.89D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81195701164 -6278.81195701 1 6.267825117543e+03 -2.273940426076e+04 6.291675974437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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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1.57722 1.58261 1.58329 1.59075 1.60104 1.60526 1.61504 1.63143 1.63339 1.64117 1.65089 1.65906 1.66269 1.66658 1.67097 1.67887 1.68280 1.69016 1.69477 1.70240 1.70629 1.71670 1.72523 1.72975 1.73942 1.74469 1.74740 1.75509 1.76156 1.76823 1.77002 1.77996 1.78985 1.79440 1.80913 1.81620 1.82574 1.83321 1.83821 1.84764 1.85434 1.86268 1.87443 1.87650 1.89579 1.90369 1.91068 1.91717 1.92320 1.92945 1.93507 1.94162 1.94808 1.95271 1.95378 1.95746 1.97493 1.97778 1.97879 1.98768 1.99942 2.00321 2.01080 2.01303 2.01939 2.02583 2.02959 2.04583 2.05818 2.05962 2.07016 2.08312 2.08461 2.08968 2.09325 2.09550 2.10143 2.10577 2.11305 2.12193 2.13778 2.14404 2.15682 2.17080 2.18359 2.18870 2.19864 2.21241 2.21846 2.22860 2.23271 2.25461 2.26340 2.26654 2.28435 2.30227 2.32415 2.32650 2.34352 2.34782 2.35919 2.40309 2.41276 2.41724 2.43356 2.43497 2.44561 2.45522 2.45864 2.47507 2.47772 2.49198 2.50813 2.51483 2.52075 2.52746 2.53904 2.55497 2.56522 2.58774 2.61588 2.62713 2.63357 2.63697 2.65461 2.66032 2.66638 2.67845 2.69908 2.71034 2.72197 2.72303 2.72563 2.73424 2.73908 2.74485 2.75962 2.75993 2.76689 2.77170 2.77570 2.77802 2.78611 2.78997 2.79257 2.79979 2.80753 2.80762 2.82010 2.82987 2.83370 2.83806 2.84559 2.85442 2.85751 2.86757 2.87608 2.89025 2.89696 2.90225 2.91504 2.92368 2.92797 2.93794 2.94184 2.95431 2.95715 2.96625 2.97699 2.98164 2.99828 3.00426 3.01631 3.04983 3.06204 3.07529 3.08860 3.09538 3.10458 3.10552 3.11748 3.12697 3.13550 3.16320 3.16614 3.17506 3.19165 3.20889 3.22362 3.23136 3.24013 3.25928 3.28092 3.29533 3.32790 3.35022 3.36319 3.37906 3.38607 3.39885 3.42349 3.45608 3.46438 3.52032 3.54500 3.55387 3.58152 3.60445 3.62405 3.64271 3.65338 3.68435 3.69921 3.70856 3.73356 3.78792 3.80064 3.82352 3.84008 3.85163 3.91892 3.97642 3.99116 3.99879 4.01741 4.02760 4.03807 4.08341 4.10045 4.11364 4.14576 4.15505 4.17008 4.18199 4.18432 4.19135 4.21566 4.22516 4.23782 4.25144 4.26416 4.27670 4.29096 4.31180 4.34704 4.42046 4.54935 4.56503 4.57581 4.59589 4.64855 4.84498 4.85727 5.11684 5.15979 5.16852 5.24780 5.43861 5.44387 5.65255 5.89095 5.90807 6.83166 6.85985 7.61547 7.63736 7.67121 7.71576 7.76745 7.78365 23.57200 23.61579 23.64088 23.77757 23.80751 23.87745 23.89430 23.94863 23.95262 23.95897 23.97138 23.97600 23.99218 24.00125 24.07232 24.07722 24.09226 24.10486 24.18416 24.19851 24.22017 24.35371 35.87882 48.07649 48.09883 49.93573 49.98229 50.02235 289.81087 289.83314 289.86486 289.91099 289.98389 290.004811020 .903591020 .93254 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 Br Br 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 0.007304 0.093982 0.178370 -0.284034 0.006630 -0.303558 -0.185275 0.083372 -0.106762 -0.592131 -0.261439 -0.503545 -0.360747 0.108534 0.467446 0.823745 -0.489947 1.003277 -0.376710 -1.062236 -0.221925 -0.558448 -0.185663 0.106084 -0.136776 -0.178261 -0.141756 -0.225367 0.206711 0.201644 0.147241 0.167302 0.169862 0.166538 0.158950 0.170538 0.205874 0.234869 0.161975 0.159088 0.168107 0.167054 0.174605 0.158941 0.160989 0.158670 0.156879 -0.00000 3.2972 -1.3346 -1.2236 3.7617 -173.7337 -177.3042 -201.9319 -7.3819 2.3517 -1.8388 10.5896 7.0190 -17.6086 -7.3819 2.3517 -1.8388 81.5367 -38.4674 -120.8668 -26.3940 -116.4188 21.1109 -18.2242 -71.3684 -20.8037 25.8924 -8752.2226 -4323.8289 -2502.6382 32.7928 -45.1833 61.0927 -75.4981 -82.6626 -114.1671 -2180.8953 -1727.1605 -1160.4188 48.7451 95.0866 11.7630 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Deltamethrin-cis CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.811957 RMSD=5.382e-09 Dipole=-1.4015315,-0.1977361,-0.4322853 Quadrupole=5.9407322,-11.0745954,5.1338632,-6.0325194,6.0547294,0.3898163 PG=C01 [X(C22H19Br2N1O3)] 0 -0.7838448442 -2.1352027427 -0.9959644507 0 1.0346839706 0.2317257118 -2.2171629335 0 -1.7818228625 1.3746236114 1.0103068517 0 -3.2305763453 0.4948840789 2.4945459657 0 2.3510247192 -1.7885407356 1.6670564256 0 0.4958405519 3.7815324748 1.1072235459 0 -4.1916678125 1.0930090193 -0.9481397786 0 -3.1259926669 0.0821936847 -1.2594115143 0 -3.6640492852 0.1901951954 0.1802328158 0 -3.8691945966 2.5742307852 -0.9498017126 0 -5.6030580681 0.7839997636 -1.412117816 0 -1.750395189 0.4749632105 -1.6490850152 0 -2.900926838 0.6849801672 1.3405528669 0 -0.696144145 -0.336137364 -1.6379517441 0 -0.9697373997 1.8551674414 2.10954752 0 -0.1055734709 0.7586772384 2.7043515984 0 -0.1573560569 2.9338952969 1.5332494533 0 0.7425124934 0.0262747461 1.8720761157 0 -0.1792355797 0.4838560619 4.0688324325 0 1.5306472805 -0.9782713649 2.4262183601 0 0.611291094 -0.5312982956 4.6061105613 0 1.4692131564 -1.2622060087 3.79059249 0 3.0721416262 -1.2837262876 0.5937036644 0 3.6139397271 0.000388994 0.586969915 0 3.2980584519 -2.1642800372 -0.4612814289 0 4.3710951252 0.4076818976 -0.5103015848 0 4.0683980698 -1.7495047377 -1.5438650122 0 4.6010768888 -0.460306822 -1.5780726494 0 -3.4684235985 -0.8297772657 -1.7398996225 0 -4.3379383189 -0.6011081972 0.4840229163 0 -2.863763074 2.8002185337 -0.5981205099 0 -4.5775456737 3.1090681281 -0.3099616177 0 -3.9713894501 2.9696472706 -1.9654091718 0 -6.3365107669 1.2739920625 -0.7642311425 0 -5.806646577 -0.2896890495 -1.408122724 0 -5.750895672 1.1544898899 -2.4318466183 0 -1.5877799645 1.4905022845 -1.994091736 0 -1.6123128643 2.2898829436 2.8785551031 0 0.7904963831 0.2414997969 0.8127142802 0 -0.8523146585 1.0496240745 4.7020264725 0 0.5590965951 -0.7540448126 5.665599185 0 2.0924088809 -2.0525775594 4.1919805636 0 3.442235381 0.6735207178 1.417592146 0 2.8625689463 -3.155549566 -0.424152295 0 4.7858211263 1.409677735 -0.5239087349 0 4.2386126154 -2.4318440596 -2.3692937588 0 5.1905220613 -0.1349868269 -2.427817229 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7838,-2.1352,-.996;1.0347,.2317,-2.2172;-1.7818,1.3746,1.0103;-3.2306,.4949,2.4945;2.351,-1.7885,1.6671;.4958,3.7815,1.1072;-4.1917,1.093,-.9481;-3.126,.0822,-1.2594;-3.664,.1902,.1802;-3.8692,2.5742,-.9498;-5.6031,.784,-1.4121;-1.7504,.475,-1.6491;-2.9009,.685,1.3406;-.6961,-.3361,-1.638;-.9697,1.8552,2.1095;-.1056,.7587,2.7044;-.1574,2.9339,1.5332;.7425,.0263,1.8721;-.1792,.4839,4.0688;1.5306,-.9783,2.4262;.6113,-.5313,4.6061;1.4692,-1.2622,3.7906;3.0721,-1.2837,.5937;3.6139,.0004,.587;3.2981,-2.1643,-.4613;4.3711,.4077,-.5103;4.0684,-1.7495,-1.5439;4.6011,-.4603,-1.5781;-3.4684,-.8298,-1.7399;-4.3379,-.6011,.484;-2.8638,2.8002,-.5981;-4.5775,3.1091,-.31;-3.9714,2.9696,-1.9654;-6.3365,1.274,-.7642;-5.8066,-.2897,-1.4081;-5.7509,1.1545,-2.4318;-1.5878,1.4905,-1.9941;-1.6123,2.2899,2.8786;.7905,.2415,.8127;-.8523,1.0496,4.702;.5591,-.754,5.6656;2.0924,-2.0526,4.192;3.4422,.6735,1.4176;2.8626,-3.1555,-.4242;4.7858,1.4097,-.5239;4.2386,-2.4318,-2.3693;5.1905,-.135,-2.4278; 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 Deltamethrin-cis CONF49 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 79 79 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 78.9183361 78.9183361 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 3 3 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 24.5000000 24.5000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3901.1587050802 47 47 47 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 -0.0661980831 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.225015 0.000000 4.164128 4.433451 0.000000 5.008744 6.360967 2.252952 0.000000 4.127864 4.571804 5.245699 6.087121 0.000000 6.408490 4.893161 3.315170 5.158770 5.897528 0.000000 4.694347 5.446740 3.118040 3.624022 7.612451 5.781471 0.000000 3.236033 4.272105 2.937480 3.778022 6.485490 5.692429 1.501433 0.000000 3.884134 5.275161 2.373746 2.374190 6.504395 5.573302 1.538401 1.540696 0.000000 5.630300 5.580462 3.104546 4.073702 8.035723 4.974180 1.515919 2.618865 2.646259 0.000000 5.649756 6.709152 4.562764 4.579768 8.908800 7.247679 1.517493 2.579090 2.578360 2.534748 0.000000 2.858977 2.852813 2.807622 4.400115 5.739503 4.855534 2.614023 1.482694 2.662624 3.063533 3.872295 0.000000 4.230222 5.324642 1.355383 1.215115 5.814457 4.602294 2.659063 2.678399 1.474283 3.122905 3.858564 3.210259 0.000000 1.912191 1.911471 3.334468 4.918484 4.724171 5.090385 3.838878 2.494485 3.520125 4.360280 5.038205 1.330208 3.843857 0.000000 5.059824 5.037231 1.448701 2.666456 4.949734 2.619820 4.506792 4.375244 3.708599 4.275924 5.917532 4.079425 2.385411 4.349761 0.000000 4.746255 5.079288 2.461501 3.143127 3.687706 3.471336 5.490778 5.029113 4.399670 5.551028 6.867918 4.662440 3.111170 4.516967 1.517518 0.000000 5.699576 4.773706 2.311642 4.039499 5.348951 1.151804 5.081518 4.974330 4.653541 4.480251 6.553847 4.325664 3.552736 4.586930 1.468243 2.470979 0.000000 3.902231 4.104808 2.988806 4.048765 2.433701 3.840287 5.782532 4.977416 4.723028 5.976865 7.185147 4.337567 3.740463 3.810692 2.516553 1.395832 3.062487 0.000000 5.733863 6.407098 3.565997 3.433538 4.163476 4.483472 6.452960 6.102040 5.229854 6.570552 7.716784 5.929857 3.858959 5.788520 2.518767 1.393830 3.525954 2.425848 0.000000 4.290303 4.824009 4.302718 4.984386 1.380537 5.046415 6.958548 6.032640 5.778809 7.292193 8.290246 5.430030 4.856328 4.678506 3.792173 2.402409 4.353366 1.391885 2.785623 0.000000 5.991841 6.878846 4.721158 4.502411 3.639419 5.554822 7.520405 6.981978 6.195763 7.783780 8.750270 6.761479 4.947613 6.382459 3.798381 2.407201 4.694769 2.793394 1.394324 2.407682 0.000000 5.361858 6.205947 5.025146 5.182193 2.358819 5.795448 7.749077 6.958870 6.441626 8.104825 9.015108 6.555435 5.375161 5.917387 4.300280 2.782776 5.034738 2.422598 2.417340 1.394959 1.391160 0.000000 4.256840 3.787981 5.549897 6.819158 1.388140 5.705951 7.796735 6.611856 6.907943 8.090018 9.141001 5.601781 6.333335 4.480869 5.337342 4.327138 5.394510 2.962686 5.076645 2.414046 4.766691 3.576303 0.000000 5.138769 3.816967 5.584084 7.122554 2.441682 4.928514 8.029813 6.988741 7.291816 8.061242 9.463797 5.831059 6.593940 4.862134 5.173832 4.346618 4.870685 3.145991 5.171584 2.946306 5.045006 4.056747 1.393751 0.000000 4.116876 3.734545 6.363537 7.644027 2.359634 6.757612 8.181868 6.852159 7.377401 8.605908 9.424772 5.819224 7.056367 4.547561 6.401500 5.490867 6.473750 4.095596 6.294929 3.587201 5.963540 4.715596 1.392626 2.425779 0.000000 5.768495 3.751796 6.411367 8.174480 3.693909 5.386729 8.601296 7.541448 8.067694 8.531674 10.021907 6.226877 7.508985 5.244214 6.122362 5.522477 5.573574 4.357500 6.455988 4.314181 6.418371 5.450425 2.401452 1.393979 2.787257 0.000000 4.898287 3.685380 7.106972 8.638349 3.641553 7.098155 8.755767 7.429353 8.156328 9.058310 9.998653 6.230384 7.925785 4.970646 7.191933 6.462226 7.018537 5.087589 7.384624 4.774572 7.159456 5.953962 2.403888 2.794480 1.391923 2.411085 0.000000 5.669348 3.688699 7.127979 8.878818 4.166270 6.485135 8.951087 7.752642 8.475087 9.019348 10.281061 6.420356 8.130813 5.299014 7.070639 6.479015 6.621451 5.198924 7.458577 5.072492 7.359861 6.266911 2.780697 2.423652 2.418389 1.395146 1.395331 0.000000 3.076449 4.651080 3.907383 4.443178 6.811208 6.714587 2.201607 1.086195 2.183008 3.517406 2.695994 2.159217 3.479329 2.817731 5.317011 5.795112 5.986811 5.613482 6.803364 6.509170 7.550166 7.426547 6.959222 7.500891 7.014345 8.031268 7.595262 8.079575 0.000000 4.144320 6.070839 3.273258 2.543551 6.895781 6.554490 2.223177 2.230533 1.082855 3.515445 2.667284 3.521854 2.110135 4.223228 4.474416 4.969083 5.574441 5.303893 5.596679 6.193115 6.441378 6.715166 7.442263 7.975259 7.851468 8.823469 8.723396 9.174860 2.398787 0.000000 5.370542 4.941290 2.406232 3.874752 7.306282 3.893342 2.190984 2.809578 2.838752 1.088872 3.497351 2.784049 2.869507 3.951778 3.436848 4.762544 3.447499 5.177051 5.861115 6.537159 7.089360 7.385037 7.303014 7.155705 7.914102 7.620703 8.345614 8.204582 3.853069 3.861768 0.000000 6.508851 6.588903 3.545063 4.063686 8.712076 5.310355 2.149574 3.488614 3.097513 1.094170 2.769904 4.089565 3.378084 5.357077 4.521346 5.882938 4.792305 6.524410 6.738747 7.842388 8.021475 8.513864 8.867411 8.807315 9.479253 9.349641 9.994028 9.929534 4.334672 3.801741 1.765071 0.000000 6.095880 5.711424 4.024076 5.154072 8.706784 5.482369 2.145957 3.090391 3.524712 1.094649 2.783079 3.355045 4.158723 4.665048 5.182398 6.452874 5.175784 6.753563 7.547957 8.071237 8.743137 8.979994 8.616935 8.536296 9.025768 8.847489 9.332003 9.241309 3.839200 4.345615 1.767773 1.768437 0.000000 6.519847 7.584975 4.889202 4.568749 9.526990 7.514727 2.160308 3.460204 3.034580 2.795122 1.094442 4.738551 4.071890 5.930400 6.115442 7.149909 6.798209 7.656336 7.867328 8.783156 8.965021 9.386589 9.844219 10.122217 10.234179 10.745594 10.863309 11.104096 3.688319 3.011384 3.796964 2.582213 3.148313 0.000000 5.366967 6.908706 4.981761 4.741573 8.845953 7.913479 2.175223 2.710409 2.709960 3.487953 1.092827 4.134723 4.116844 5.115879 6.353747 7.107303 7.138463 7.331509 7.890701 8.307358 8.798824 8.995030 9.155780 9.633898 9.343782 10.241037 9.983286 10.410509 2.422614 2.415430 4.343293 3.777327 3.781800 1.772132 0.000000 6.128248 6.851399 5.258367 5.572830 9.544818 7.645135 2.153220 3.068312 3.479619 2.784407 1.094973 4.132611 4.751185 5.329423 6.631341 7.642438 7.083499 7.871529 8.587897 9.009458 9.635982 9.833064 9.640790 9.906833 9.837730 10.329799 10.278143 10.511890 3.102545 3.685223 3.795591 3.114406 2.584377 1.771487 1.771093 0.000000 3.845557 2.917464 3.012888 4.882408 6.298437 4.382745 2.834122 2.211150 3.275573 2.733105 4.118288 1.084801 3.673292 2.063604 4.165911 4.980750 4.070827 4.745680 6.305266 5.946308 7.244740 7.098252 6.008985 5.995015 6.291133 6.235569 6.533965 6.502359 2.997521 4.251971 2.300484 3.794041 2.805403 4.910181 4.616414 4.199532 0.000000 5.939667 6.099914 2.087291 2.447092 5.814578 3.131604 4.767512 4.928274 3.987387 4.453166 6.050091 4.879808 2.569375 5.304166 1.092361 2.155273 2.083626 3.417912 2.594649 4.556714 3.985966 4.790089 6.319442 6.148728 7.423330 7.129390 8.254994 8.125964 5.874313 4.639035 3.730126 4.430610 5.430590 6.051444 6.528571 6.827690 4.937844 0.000000 3.376179 3.039717 2.817772 4.365981 2.699299 3.564462 5.352349 4.433731 4.499516 5.500983 6.791298 3.545573 3.755249 2.923958 2.717374 2.156086 2.943907 1.082068 3.406086 2.153848 3.875460 3.404342 2.753214 2.842697 3.701177 3.820821 4.501356 4.552902 5.079554 5.207578 4.678793 6.188637 6.151123 7.372044 6.981158 7.358705 3.885147 3.773203 0.000000 6.528010 7.218373 3.820786 3.291935 5.246676 4.712054 6.563348 6.453238 5.393615 6.585526 7.747443 6.439985 3.953389 6.491537 2.717285 2.152435 3.751612 3.405780 1.083542 3.869130 2.156538 3.400700 6.142003 6.162955 7.363051 7.407055 8.429691 8.453343 7.202401 5.715422 5.933133 6.575613 7.607221 7.746400 7.979542 8.654435 6.750799 2.332571 4.298679 0.000000 6.934516 7.958383 5.628755 5.096766 4.502170 6.430727 8.350025 7.888913 6.986830 8.628483 9.509564 7.768450 5.722638 7.422407 4.668064 3.391033 5.584847 3.877287 2.151092 3.389362 1.083908 2.145272 5.685075 5.974421 6.857794 7.350013 8.079759 8.300281 8.430188 7.131134 7.973891 8.775880 9.624109 9.643913 9.527636 10.441606 8.265466 4.663489 4.959349 2.484708 0.000000 5.932490 6.885778 6.072761 6.140441 2.551831 6.789816 8.706617 7.842617 7.366204 9.131593 9.933393 7.434625 6.368537 6.686577 5.383655 3.866176 6.082368 3.394967 3.407203 2.141874 2.163216 1.083592 3.807703 4.418804 4.808213 5.775530 6.074233 6.490166 8.222244 7.563404 8.429611 9.560249 9.995291 10.328445 9.841952 10.755361 8.022761 5.857219 4.286865 4.307575 2.491744 0.000000 5.619069 4.382115 5.286607 6.761520 2.704574 4.293869 8.003070 7.117418 7.229381 7.916708 9.478228 6.033850 6.343640 5.242322 4.619588 3.774910 4.252026 2.813181 4.492227 2.720278 4.430856 3.642936 2.155592 1.082831 3.406474 2.156438 3.877288 3.406242 7.745119 7.938976 6.953528 8.557641 8.466329 10.037171 9.718758 9.978135 6.132544 5.504135 2.753950 5.419605 5.328789 4.117144 0.000000 3.829414 4.246138 6.644586 7.679250 2.550205 7.487965 8.251489 6.858827 7.359078 8.855695 9.389514 5.996709 7.147149 4.699663 6.798051 5.823966 7.073380 4.459968 6.533357 3.826117 6.103973 4.825999 2.140952 3.398069 1.083349 3.870361 2.164427 3.408559 6.871817 7.693975 8.263917 9.726961 9.305724 10.215653 9.183499 9.838651 6.622395 7.783648 4.166925 7.600102 6.939617 4.808157 4.288335 0.000000 6.618927 4.280854 6.744553 8.614554 4.577899 5.166258 8.993084 8.056052 8.566403 8.743390 10.445535 6.697898 7.942764 5.860111 6.345077 5.896712 5.566879 4.899275 6.826581 5.000171 6.892836 6.062489 3.382334 2.143234 3.871761 1.084518 3.396386 2.154584 8.638654 9.396924 7.775297 9.518736 9.011113 11.125755 10.764295 10.711104 6.541465 7.299838 4.371936 7.696013 7.801084 6.440597 2.473171 4.954811 0.000000 5.215276 4.169281 7.883942 9.381442 4.502105 8.043666 9.247372 7.860638 8.707884 9.633913 10.397900 6.696002 8.628475 5.410977 8.097246 7.402247 7.958991 6.021153 8.334756 5.695866 8.088622 6.854329 3.384994 3.878849 2.144002 3.396515 1.084386 2.155080 7.896908 9.222268 8.997515 10.614481 9.835821 11.320012 10.316003 10.613952 7.033664 9.168858 5.400134 9.383056 8.995185 6.913780 4.961654 2.490145 4.296763 0.000000 6.460969 4.177301 7.919168 9.774523 5.250236 7.062271 9.577208 8.400997 9.236401 9.570938 10.880145 7.011048 8.963510 5.942827 7.905516 7.428756 7.328567 6.188689 8.451256 6.137383 8.402533 7.333988 3.864806 3.404832 3.400987 2.154719 2.155737 1.084133 8.713972 9.974349 8.765542 10.508299 9.684689 11.731378 11.045426 11.017141 6.983961 8.961927 5.477501 9.420926 9.345412 7.556268 4.300856 4.307881 2.484882 2.486988 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0948,-1.4714,-1.9673;-1.0123,-2.1691,.9803;1.9982,1.0752,.7219;3.1506,2.3116,-.7678;-2.8379,1.3536,-1.291;.4558,1.7018,3.5887;4.2483,-1.012,.1715;2.95,-1.4472,-.4444;3.4928,-.0377,-.7486;4.3383,-.7368,1.6595;5.5251,-1.5884,-.4121;1.7331,-1.697,.3649;2.8882,1.226,-.2892;.4988,-1.7805,-.124;1.3429,2.2786,1.1921;.2126,2.7097,.2758;.8541,1.9404,2.5346;-.7993,1.8013,-.0394;.205,3.9991,-.2533;-1.8314,2.2051,-.8814;-.8322,4.3846,-1.1017;-1.8533,3.4935,-1.4159;-3.3923,.4211,-.4251;-3.5668,.6667,.9358;-3.8446,-.7613,-1.0054;-4.1822,-.3049,1.7234;-4.4707,-1.7165,-.2098;-4.6349,-1.4975,1.1584;3.0347,-2.0968,-1.3109;3.9267,.0897,-1.7325;3.4303,-.3044,2.0769;5.1628,-.0461,1.8601;4.5467,-1.6701,2.1921;6.3616,-.8988,-.2621;5.4308,-1.7837,-1.4831;5.7707,-2.5323,.0856;1.8521,-1.8491,1.4323;2.0766,3.0816,1.2918;-.784,.8001,.3707;1.0039,4.6904,-.0129;-.8455,5.3845,-1.52;-2.6682,3.7773,-2.0713;-3.2221,1.5943,1.3753;-3.6934,-.9203,-2.0663;-4.3106,-.1219,2.7846;-4.8165,-2.6408,-.6594;-5.1118,-2.248,1.7785; 0.1772544 0.1215019 0.0977937 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= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.89D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81195701163 -6278.81195701 1 6.267825117543e+03 -2.273940426076e+04 6.291675974437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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 4.3348 286.02 0.0198 0.000 125 127 -0.28775 125 128 0.20109 126 127 0.59622 126 128 -0.10790 -6278.65265543 2 Singlet-A 4.3791 283.13 0.0315 0.000 125 127 0.14781 126 127 0.20300 126 128 0.63498 3 Singlet-A 4.4760 277.00 0.0053 0.000 125 127 0.49746 125 128 -0.29856 126 127 0.30370 126 128 -0.25020 4 Singlet-A 4.7514 260.94 0.0134 0.000 126 129 0.69223 5 Singlet-A 4.8887 253.61 0.1127 0.000 126 130 0.64302 126 131 -0.17803 6 Singlet-A 4.9114 252.44 0.0081 0.000 125 127 0.36770 125 128 0.59137 7 Singlet-A 5.0269 246.64 0.0926 0.000 124 128 0.16303 124 130 0.15818 124 133 0.11239 126 130 0.21607 126 131 0.55665 126 132 0.14671 8 Singlet-A 5.1422 241.11 0.0638 0.000 123 128 -0.10826 124 127 0.50260 124 128 -0.25972 125 129 0.36283 9 Singlet-A 5.1649 240.05 0.0889 0.000 123 127 -0.12918 124 127 -0.34642 124 128 0.14862 125 129 0.52778 126 131 -0.10928 10 Singlet-A 5.2181 237.60 0.0185 0.000 122 127 -0.12939 122 130 0.18388 123 127 0.30929 123 128 0.38011 123 130 0.11517 124 127 -0.14512 124 128 -0.29566 125 129 0.13732 126 131 0.15538 PT33951.600S Sun Sep 8 13:17:17 2024 -482.84353 -482.84026 -62.49623 -62.49296 -56.31669 -56.31352 -56.31272 -56.31251 -56.30937 -56.30921 -19.19063 -19.17194 -19.12838 -14.33582 -10.32277 -10.29136 -10.27356 -10.24877 -10.24118 -10.23482 -10.20842 -10.20621 -10.20240 -10.20078 -10.20029 -10.18816 -10.18574 -10.18389 -10.18340 -10.17851 -10.17737 -10.17659 -10.17465 -10.17207 -10.16228 -10.16193 -8.70591 -8.70265 -6.53759 -6.53462 -6.52437 -6.52383 -6.52089 -6.52048 -2.64846 -2.64543 -2.64474 -2.64435 -2.64155 -2.64126 -2.63385 -2.63385 -2.63036 -2.63035 -1.13154 -1.08912 -1.04205 -0.93622 -0.89969 -0.88060 -0.86331 -0.85926 -0.81635 -0.78571 -0.77268 -0.76163 -0.75599 -0.75297 -0.73721 -0.72863 -0.69609 -0.67101 -0.64980 -0.63134 -0.61452 -0.60029 -0.59392 -0.57692 -0.55877 -0.55175 -0.54116 -0.51774 -0.50448 -0.49616 -0.49384 -0.48944 -0.48313 -0.47828 -0.47478 -0.46253 -0.45265 -0.44537 -0.44160 -0.43832 -0.42872 -0.42237 -0.41777 -0.41205 -0.40910 -0.40339 -0.39510 -0.39147 -0.38507 -0.38371 -0.38005 -0.37588 -0.37472 -0.36963 -0.36328 -0.36222 -0.35800 -0.34934 -0.34885 -0.34051 -0.32920 -0.32424 -0.31410 -0.30520 -0.30145 -0.29022 -0.28390 -0.27062 -0.26439 -0.26016 -0.24762 -0.23053 -0.04681 -0.04525 -0.03566 -0.02628 -0.01806 -0.01158 -0.00712 -0.00321 0.00050 0.00328 0.01102 0.01297 0.01547 0.01972 0.02749 0.02834 0.03062 0.03473 0.03750 0.04502 0.04647 0.04846 0.05068 0.05199 0.05314 0.05927 0.06219 0.06952 0.07095 0.07343 0.07710 0.07905 0.08259 0.08304 0.08725 0.09153 0.09440 0.09873 0.10080 0.10279 0.10586 0.10704 0.11150 0.11331 0.11631 0.11810 0.12183 0.12330 0.12491 0.12897 0.13166 0.13388 0.13676 0.13710 0.14001 0.14211 0.14468 0.14600 0.14891 0.15355 0.15553 0.15723 0.15960 0.16204 0.16580 0.16877 0.17005 0.17361 0.17557 0.17880 0.18160 0.18315 0.18560 0.18761 0.18948 0.19270 0.19717 0.19781 0.20036 0.20199 0.20452 0.20685 0.20738 0.21120 0.21298 0.21555 0.21765 0.21928 0.22076 0.22408 0.22511 0.22609 0.22732 0.22796 0.23228 0.23422 0.23697 0.23760 0.23857 0.24060 0.24249 0.24728 0.24862 0.25075 0.25493 0.25560 0.25768 0.26042 0.26052 0.26323 0.26523 0.26664 0.26888 0.27058 0.27233 0.27893 0.28155 0.28399 0.28513 0.28650 0.29008 0.29145 0.29424 0.30092 0.30270 0.30484 0.30761 0.30857 0.31424 0.31643 0.31761 0.31984 0.32186 0.32477 0.32941 0.33301 0.33533 0.34312 0.34475 0.34705 0.35117 0.35503 0.35669 0.35936 0.36613 0.36696 0.37439 0.37830 0.38281 0.38936 0.39327 0.39632 0.40380 0.40685 0.40973 0.41299 0.41895 0.42578 0.43147 0.43929 0.44052 0.44923 0.45101 0.45874 0.46166 0.46912 0.47896 0.48381 0.48529 0.49616 0.50187 0.50680 0.51451 0.52262 0.53017 0.53406 0.54032 0.54297 0.55056 0.55462 0.55754 0.56165 0.56475 0.56734 0.56915 0.57713 0.57866 0.58049 0.58858 0.59623 0.59671 0.60434 0.60512 0.61258 0.61529 0.62246 0.62821 0.63010 0.63530 0.63674 0.64181 0.64355 0.64947 0.65268 0.65644 0.66290 0.66774 0.67053 0.67453 0.67798 0.68008 0.68489 0.68523 0.68914 0.69392 0.69588 0.70268 0.70537 0.70733 0.71016 0.71271 0.71543 0.71940 0.72266 0.72881 0.73117 0.73569 0.73866 0.74292 0.74546 0.74707 0.75503 0.75749 0.76111 0.76517 0.76822 0.77989 0.78017 0.78196 0.78989 0.79581 0.80056 0.80189 0.80560 0.80974 0.81501 0.82336 0.82766 0.83091 0.83323 0.83731 0.84244 0.84694 0.85229 0.85846 0.86249 0.86722 0.87279 0.87327 0.88606 0.89186 0.89755 0.90126 0.90653 0.91790 0.91837 0.92899 0.93732 0.94060 0.94856 0.95465 0.96196 0.96460 0.96931 0.97055 0.97448 0.98792 0.99480 1.00318 1.00772 1.01850 1.02326 1.03054 1.03922 1.04090 1.04543 1.05522 1.06072 1.06975 1.07396 1.08105 1.08896 1.09296 1.09822 1.10531 1.10908 1.11339 1.12519 1.13605 1.14038 1.14525 1.14865 1.15308 1.15944 1.17710 1.19393 1.19854 1.21059 1.22733 1.23145 1.23716 1.25875 1.27635 1.28999 1.30178 1.30814 1.31691 1.33888 1.34285 1.34976 1.36234 1.36608 1.37354 1.39265 1.39781 1.40493 1.41610 1.42144 1.42833 1.44813 1.46265 1.47555 1.48056 1.48513 1.48812 1.49317 1.50707 1.51718 1.51914 1.52473 1.52789 1.53530 1.54968 1.55258 1.56090 1.56664 1.57342 1.57435 1.57722 1.58261 1.58329 1.59075 1.60104 1.60526 1.61504 1.63143 1.63339 1.64117 1.65089 1.65906 1.66269 1.66658 1.67097 1.67887 1.68280 1.69016 1.69477 1.70240 1.70629 1.71670 1.72523 1.72975 1.73942 1.74469 1.74740 1.75509 1.76156 1.76823 1.77002 1.77996 1.78985 1.79440 1.80913 1.81620 1.82574 1.83321 1.83821 1.84764 1.85434 1.86268 1.87443 1.87650 1.89579 1.90369 1.91068 1.91717 1.92320 1.92945 1.93507 1.94162 1.94808 1.95271 1.95378 1.95746 1.97493 1.97778 1.97879 1.98768 1.99942 2.00321 2.01080 2.01303 2.01939 2.02583 2.02959 2.04583 2.05818 2.05962 2.07016 2.08312 2.08461 2.08968 2.09325 2.09550 2.10143 2.10577 2.11305 2.12193 2.13778 2.14404 2.15682 2.17080 2.18359 2.18870 2.19864 2.21241 2.21846 2.22860 2.23271 2.25461 2.26340 2.26654 2.28435 2.30227 2.32415 2.32650 2.34352 2.34782 2.35919 2.40309 2.41276 2.41724 2.43356 2.43497 2.44561 2.45522 2.45864 2.47507 2.47772 2.49198 2.50813 2.51483 2.52075 2.52746 2.53904 2.55497 2.56522 2.58774 2.61588 2.62713 2.63357 2.63697 2.65461 2.66032 2.66638 2.67845 2.69908 2.71034 2.72197 2.72303 2.72563 2.73424 2.73908 2.74485 2.75962 2.75993 2.76689 2.77170 2.77570 2.77802 2.78611 2.78997 2.79257 2.79979 2.80753 2.80762 2.82010 2.82987 2.83370 2.83806 2.84559 2.85442 2.85751 2.86757 2.87608 2.89025 2.89696 2.90225 2.91504 2.92368 2.92797 2.93794 2.94184 2.95431 2.95715 2.96625 2.97699 2.98164 2.99828 3.00426 3.01631 3.04983 3.06204 3.07529 3.08860 3.09538 3.10458 3.10552 3.11748 3.12697 3.13550 3.16320 3.16614 3.17506 3.19165 3.20889 3.22362 3.23136 3.24013 3.25928 3.28092 3.29533 3.32790 3.35022 3.36319 3.37906 3.38607 3.39885 3.42349 3.45608 3.46438 3.52032 3.54500 3.55387 3.58152 3.60445 3.62405 3.64271 3.65338 3.68435 3.69921 3.70856 3.73356 3.78792 3.80064 3.82352 3.84008 3.85163 3.91892 3.97642 3.99116 3.99879 4.01741 4.02760 4.03807 4.08341 4.10045 4.11364 4.14576 4.15505 4.17008 4.18199 4.18432 4.19135 4.21566 4.22516 4.23782 4.25144 4.26416 4.27670 4.29096 4.31180 4.34704 4.42046 4.54935 4.56503 4.57581 4.59589 4.64855 4.84498 4.85727 5.11684 5.15979 5.16852 5.24780 5.43861 5.44387 5.65255 5.89095 5.90807 6.83166 6.85985 7.61547 7.63736 7.67121 7.71576 7.76745 7.78365 23.57200 23.61579 23.64088 23.77757 23.80751 23.87745 23.89430 23.94863 23.95262 23.95897 23.97138 23.97600 23.99218 24.00125 24.07232 24.07722 24.09226 24.10486 24.18416 24.19851 24.22017 24.35371 35.87882 48.07649 48.09883 49.93573 49.98229 50.02235 289.81087 289.83314 289.86486 289.91099 289.98389 290.004811020 .903591020 .93254 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 Br Br 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 0.007304 0.093982 0.178370 -0.284034 0.006630 -0.303558 -0.185275 0.083372 -0.106762 -0.592131 -0.261439 -0.503545 -0.360747 0.108534 0.467446 0.823745 -0.489947 1.003277 -0.376710 -1.062236 -0.221925 -0.558448 -0.185663 0.106084 -0.136776 -0.178261 -0.141756 -0.225367 0.206711 0.201644 0.147241 0.167302 0.169862 0.166538 0.158950 0.170538 0.205874 0.234869 0.161975 0.159088 0.168107 0.167054 0.174605 0.158941 0.160989 0.158670 0.156879 -0.00000 3.2972 -1.3346 -1.2236 3.7617 -173.7337 -177.3042 -201.9319 -7.3819 2.3517 -1.8388 10.5896 7.0190 -17.6086 -7.3819 2.3517 -1.8388 81.5367 -38.4674 -120.8668 -26.3940 -116.4188 21.1109 -18.2242 -71.3684 -20.8037 25.8924 -8752.2226 -4323.8289 -2502.6382 32.7928 -45.1833 61.0927 -75.4981 -82.6626 -114.1671 -2180.8953 -1727.1605 -1160.4188 48.7451 95.0866 11.7630 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Deltamethrin-cis CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.811957 RMSD=3.999e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -0.7838448442 -2.1352027427 -0.9959644507 0 1.0346839706 0.2317257118 -2.2171629335 0 -1.7818228625 1.3746236114 1.0103068517 0 -3.2305763453 0.4948840789 2.4945459657 0 2.3510247192 -1.7885407356 1.6670564256 0 0.4958405519 3.7815324748 1.1072235459 0 -4.1916678125 1.0930090193 -0.9481397786 0 -3.1259926669 0.0821936847 -1.2594115143 0 -3.6640492852 0.1901951954 0.1802328158 0 -3.8691945966 2.5742307852 -0.9498017126 0 -5.6030580681 0.7839997636 -1.412117816 0 -1.750395189 0.4749632105 -1.6490850152 0 -2.900926838 0.6849801672 1.3405528669 0 -0.696144145 -0.336137364 -1.6379517441 0 -0.9697373997 1.8551674414 2.10954752 0 -0.1055734709 0.7586772384 2.7043515984 0 -0.1573560569 2.9338952969 1.5332494533 0 0.7425124934 0.0262747461 1.8720761157 0 -0.1792355797 0.4838560619 4.0688324325 0 1.5306472805 -0.9782713649 2.4262183601 0 0.611291094 -0.5312982956 4.6061105613 0 1.4692131564 -1.2622060087 3.79059249 0 3.0721416262 -1.2837262876 0.5937036644 0 3.6139397271 0.000388994 0.586969915 0 3.2980584519 -2.1642800372 -0.4612814289 0 4.3710951252 0.4076818976 -0.5103015848 0 4.0683980698 -1.7495047377 -1.5438650122 0 4.6010768888 -0.460306822 -1.5780726494 0 -3.4684235985 -0.8297772657 -1.7398996225 0 -4.3379383189 -0.6011081972 0.4840229163 0 -2.863763074 2.8002185337 -0.5981205099 0 -4.5775456737 3.1090681281 -0.3099616177 0 -3.9713894501 2.9696472706 -1.9654091718 0 -6.3365107669 1.2739920625 -0.7642311425 0 -5.806646577 -0.2896890495 -1.408122724 0 -5.750895672 1.1544898899 -2.4318466183 0 -1.5877799645 1.4905022845 -1.994091736 0 -1.6123128643 2.2898829436 2.8785551031 0 0.7904963831 0.2414997969 0.8127142802 0 -0.8523146585 1.0496240745 4.7020264725 0 0.5590965951 -0.7540448126 5.665599185 0 2.0924088809 -2.0525775594 4.1919805636 0 3.442235381 0.6735207178 1.417592146 0 2.8625689463 -3.155549566 -0.424152295 0 4.7858211263 1.409677735 -0.5239087349 0 4.2386126154 -2.4318440596 -2.3692937588 0 5.1905220613 -0.1349868269 -2.427817229 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7838,-2.1352,-.996;1.0347,.2317,-2.2172;-1.7818,1.3746,1.0103;-3.2306,.4949,2.4945;2.351,-1.7885,1.6671;.4958,3.7815,1.1072;-4.1917,1.093,-.9481;-3.126,.0822,-1.2594;-3.664,.1902,.1802;-3.8692,2.5742,-.9498;-5.6031,.784,-1.4121;-1.7504,.475,-1.6491;-2.9009,.685,1.3406;-.6961,-.3361,-1.638;-.9697,1.8552,2.1095;-.1056,.7587,2.7044;-.1574,2.9339,1.5332;.7425,.0263,1.8721;-.1792,.4839,4.0688;1.5306,-.9783,2.4262;.6113,-.5313,4.6061;1.4692,-1.2622,3.7906;3.0721,-1.2837,.5937;3.6139,.0004,.587;3.2981,-2.1643,-.4613;4.3711,.4077,-.5103;4.0684,-1.7495,-1.5439;4.6011,-.4603,-1.5781;-3.4684,-.8298,-1.7399;-4.3379,-.6011,.484;-2.8638,2.8002,-.5981;-4.5775,3.1091,-.31;-3.9714,2.9696,-1.9654;-6.3365,1.274,-.7642;-5.8066,-.2897,-1.4081;-5.7509,1.1545,-2.4318;-1.5878,1.4905,-1.9941;-1.6123,2.2899,2.8786;.7905,.2415,.8127;-.8523,1.0496,4.702;.5591,-.754,5.6656;2.0924,-2.0526,4.192;3.4422,.6735,1.4176;2.8626,-3.1555,-.4242;4.7858,1.4097,-.5239;4.2386,-2.4318,-2.3693;5.1905,-.135,-2.4278; 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 Deltamethrin-cis CONF49 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 79 79 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 78.9183361 78.9183361 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 3 3 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 24.5000000 24.5000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1487 A 1315 A 1315 1949 1487 126 126 3901.1587050802 47 47 47 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 -0.0661980831 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.225015 0.000000 4.164128 4.433451 0.000000 5.008744 6.360967 2.252952 0.000000 4.127864 4.571804 5.245699 6.087121 0.000000 6.408490 4.893161 3.315170 5.158770 5.897528 0.000000 4.694347 5.446740 3.118040 3.624022 7.612451 5.781471 0.000000 3.236033 4.272105 2.937480 3.778022 6.485490 5.692429 1.501433 0.000000 3.884134 5.275161 2.373746 2.374190 6.504395 5.573302 1.538401 1.540696 0.000000 5.630300 5.580462 3.104546 4.073702 8.035723 4.974180 1.515919 2.618865 2.646259 0.000000 5.649756 6.709152 4.562764 4.579768 8.908800 7.247679 1.517493 2.579090 2.578360 2.534748 0.000000 2.858977 2.852813 2.807622 4.400115 5.739503 4.855534 2.614023 1.482694 2.662624 3.063533 3.872295 0.000000 4.230222 5.324642 1.355383 1.215115 5.814457 4.602294 2.659063 2.678399 1.474283 3.122905 3.858564 3.210259 0.000000 1.912191 1.911471 3.334468 4.918484 4.724171 5.090385 3.838878 2.494485 3.520125 4.360280 5.038205 1.330208 3.843857 0.000000 5.059824 5.037231 1.448701 2.666456 4.949734 2.619820 4.506792 4.375244 3.708599 4.275924 5.917532 4.079425 2.385411 4.349761 0.000000 4.746255 5.079288 2.461501 3.143127 3.687706 3.471336 5.490778 5.029113 4.399670 5.551028 6.867918 4.662440 3.111170 4.516967 1.517518 0.000000 5.699576 4.773706 2.311642 4.039499 5.348951 1.151804 5.081518 4.974330 4.653541 4.480251 6.553847 4.325664 3.552736 4.586930 1.468243 2.470979 0.000000 3.902231 4.104808 2.988806 4.048765 2.433701 3.840287 5.782532 4.977416 4.723028 5.976865 7.185147 4.337567 3.740463 3.810692 2.516553 1.395832 3.062487 0.000000 5.733863 6.407098 3.565997 3.433538 4.163476 4.483472 6.452960 6.102040 5.229854 6.570552 7.716784 5.929857 3.858959 5.788520 2.518767 1.393830 3.525954 2.425848 0.000000 4.290303 4.824009 4.302718 4.984386 1.380537 5.046415 6.958548 6.032640 5.778809 7.292193 8.290246 5.430030 4.856328 4.678506 3.792173 2.402409 4.353366 1.391885 2.785623 0.000000 5.991841 6.878846 4.721158 4.502411 3.639419 5.554822 7.520405 6.981978 6.195763 7.783780 8.750270 6.761479 4.947613 6.382459 3.798381 2.407201 4.694769 2.793394 1.394324 2.407682 0.000000 5.361858 6.205947 5.025146 5.182193 2.358819 5.795448 7.749077 6.958870 6.441626 8.104825 9.015108 6.555435 5.375161 5.917387 4.300280 2.782776 5.034738 2.422598 2.417340 1.394959 1.391160 0.000000 4.256840 3.787981 5.549897 6.819158 1.388140 5.705951 7.796735 6.611856 6.907943 8.090018 9.141001 5.601781 6.333335 4.480869 5.337342 4.327138 5.394510 2.962686 5.076645 2.414046 4.766691 3.576303 0.000000 5.138769 3.816967 5.584084 7.122554 2.441682 4.928514 8.029813 6.988741 7.291816 8.061242 9.463797 5.831059 6.593940 4.862134 5.173832 4.346618 4.870685 3.145991 5.171584 2.946306 5.045006 4.056747 1.393751 0.000000 4.116876 3.734545 6.363537 7.644027 2.359634 6.757612 8.181868 6.852159 7.377401 8.605908 9.424772 5.819224 7.056367 4.547561 6.401500 5.490867 6.473750 4.095596 6.294929 3.587201 5.963540 4.715596 1.392626 2.425779 0.000000 5.768495 3.751796 6.411367 8.174480 3.693909 5.386729 8.601296 7.541448 8.067694 8.531674 10.021907 6.226877 7.508985 5.244214 6.122362 5.522477 5.573574 4.357500 6.455988 4.314181 6.418371 5.450425 2.401452 1.393979 2.787257 0.000000 4.898287 3.685380 7.106972 8.638349 3.641553 7.098155 8.755767 7.429353 8.156328 9.058310 9.998653 6.230384 7.925785 4.970646 7.191933 6.462226 7.018537 5.087589 7.384624 4.774572 7.159456 5.953962 2.403888 2.794480 1.391923 2.411085 0.000000 5.669348 3.688699 7.127979 8.878818 4.166270 6.485135 8.951087 7.752642 8.475087 9.019348 10.281061 6.420356 8.130813 5.299014 7.070639 6.479015 6.621451 5.198924 7.458577 5.072492 7.359861 6.266911 2.780697 2.423652 2.418389 1.395146 1.395331 0.000000 3.076449 4.651080 3.907383 4.443178 6.811208 6.714587 2.201607 1.086195 2.183008 3.517406 2.695994 2.159217 3.479329 2.817731 5.317011 5.795112 5.986811 5.613482 6.803364 6.509170 7.550166 7.426547 6.959222 7.500891 7.014345 8.031268 7.595262 8.079575 0.000000 4.144320 6.070839 3.273258 2.543551 6.895781 6.554490 2.223177 2.230533 1.082855 3.515445 2.667284 3.521854 2.110135 4.223228 4.474416 4.969083 5.574441 5.303893 5.596679 6.193115 6.441378 6.715166 7.442263 7.975259 7.851468 8.823469 8.723396 9.174860 2.398787 0.000000 5.370542 4.941290 2.406232 3.874752 7.306282 3.893342 2.190984 2.809578 2.838752 1.088872 3.497351 2.784049 2.869507 3.951778 3.436848 4.762544 3.447499 5.177051 5.861115 6.537159 7.089360 7.385037 7.303014 7.155705 7.914102 7.620703 8.345614 8.204582 3.853069 3.861768 0.000000 6.508851 6.588903 3.545063 4.063686 8.712076 5.310355 2.149574 3.488614 3.097513 1.094170 2.769904 4.089565 3.378084 5.357077 4.521346 5.882938 4.792305 6.524410 6.738747 7.842388 8.021475 8.513864 8.867411 8.807315 9.479253 9.349641 9.994028 9.929534 4.334672 3.801741 1.765071 0.000000 6.095880 5.711424 4.024076 5.154072 8.706784 5.482369 2.145957 3.090391 3.524712 1.094649 2.783079 3.355045 4.158723 4.665048 5.182398 6.452874 5.175784 6.753563 7.547957 8.071237 8.743137 8.979994 8.616935 8.536296 9.025768 8.847489 9.332003 9.241309 3.839200 4.345615 1.767773 1.768437 0.000000 6.519847 7.584975 4.889202 4.568749 9.526990 7.514727 2.160308 3.460204 3.034580 2.795122 1.094442 4.738551 4.071890 5.930400 6.115442 7.149909 6.798209 7.656336 7.867328 8.783156 8.965021 9.386589 9.844219 10.122217 10.234179 10.745594 10.863309 11.104096 3.688319 3.011384 3.796964 2.582213 3.148313 0.000000 5.366967 6.908706 4.981761 4.741573 8.845953 7.913479 2.175223 2.710409 2.709960 3.487953 1.092827 4.134723 4.116844 5.115879 6.353747 7.107303 7.138463 7.331509 7.890701 8.307358 8.798824 8.995030 9.155780 9.633898 9.343782 10.241037 9.983286 10.410509 2.422614 2.415430 4.343293 3.777327 3.781800 1.772132 0.000000 6.128248 6.851399 5.258367 5.572830 9.544818 7.645135 2.153220 3.068312 3.479619 2.784407 1.094973 4.132611 4.751185 5.329423 6.631341 7.642438 7.083499 7.871529 8.587897 9.009458 9.635982 9.833064 9.640790 9.906833 9.837730 10.329799 10.278143 10.511890 3.102545 3.685223 3.795591 3.114406 2.584377 1.771487 1.771093 0.000000 3.845557 2.917464 3.012888 4.882408 6.298437 4.382745 2.834122 2.211150 3.275573 2.733105 4.118288 1.084801 3.673292 2.063604 4.165911 4.980750 4.070827 4.745680 6.305266 5.946308 7.244740 7.098252 6.008985 5.995015 6.291133 6.235569 6.533965 6.502359 2.997521 4.251971 2.300484 3.794041 2.805403 4.910181 4.616414 4.199532 0.000000 5.939667 6.099914 2.087291 2.447092 5.814578 3.131604 4.767512 4.928274 3.987387 4.453166 6.050091 4.879808 2.569375 5.304166 1.092361 2.155273 2.083626 3.417912 2.594649 4.556714 3.985966 4.790089 6.319442 6.148728 7.423330 7.129390 8.254994 8.125964 5.874313 4.639035 3.730126 4.430610 5.430590 6.051444 6.528571 6.827690 4.937844 0.000000 3.376179 3.039717 2.817772 4.365981 2.699299 3.564462 5.352349 4.433731 4.499516 5.500983 6.791298 3.545573 3.755249 2.923958 2.717374 2.156086 2.943907 1.082068 3.406086 2.153848 3.875460 3.404342 2.753214 2.842697 3.701177 3.820821 4.501356 4.552902 5.079554 5.207578 4.678793 6.188637 6.151123 7.372044 6.981158 7.358705 3.885147 3.773203 0.000000 6.528010 7.218373 3.820786 3.291935 5.246676 4.712054 6.563348 6.453238 5.393615 6.585526 7.747443 6.439985 3.953389 6.491537 2.717285 2.152435 3.751612 3.405780 1.083542 3.869130 2.156538 3.400700 6.142003 6.162955 7.363051 7.407055 8.429691 8.453343 7.202401 5.715422 5.933133 6.575613 7.607221 7.746400 7.979542 8.654435 6.750799 2.332571 4.298679 0.000000 6.934516 7.958383 5.628755 5.096766 4.502170 6.430727 8.350025 7.888913 6.986830 8.628483 9.509564 7.768450 5.722638 7.422407 4.668064 3.391033 5.584847 3.877287 2.151092 3.389362 1.083908 2.145272 5.685075 5.974421 6.857794 7.350013 8.079759 8.300281 8.430188 7.131134 7.973891 8.775880 9.624109 9.643913 9.527636 10.441606 8.265466 4.663489 4.959349 2.484708 0.000000 5.932490 6.885778 6.072761 6.140441 2.551831 6.789816 8.706617 7.842617 7.366204 9.131593 9.933393 7.434625 6.368537 6.686577 5.383655 3.866176 6.082368 3.394967 3.407203 2.141874 2.163216 1.083592 3.807703 4.418804 4.808213 5.775530 6.074233 6.490166 8.222244 7.563404 8.429611 9.560249 9.995291 10.328445 9.841952 10.755361 8.022761 5.857219 4.286865 4.307575 2.491744 0.000000 5.619069 4.382115 5.286607 6.761520 2.704574 4.293869 8.003070 7.117418 7.229381 7.916708 9.478228 6.033850 6.343640 5.242322 4.619588 3.774910 4.252026 2.813181 4.492227 2.720278 4.430856 3.642936 2.155592 1.082831 3.406474 2.156438 3.877288 3.406242 7.745119 7.938976 6.953528 8.557641 8.466329 10.037171 9.718758 9.978135 6.132544 5.504135 2.753950 5.419605 5.328789 4.117144 0.000000 3.829414 4.246138 6.644586 7.679250 2.550205 7.487965 8.251489 6.858827 7.359078 8.855695 9.389514 5.996709 7.147149 4.699663 6.798051 5.823966 7.073380 4.459968 6.533357 3.826117 6.103973 4.825999 2.140952 3.398069 1.083349 3.870361 2.164427 3.408559 6.871817 7.693975 8.263917 9.726961 9.305724 10.215653 9.183499 9.838651 6.622395 7.783648 4.166925 7.600102 6.939617 4.808157 4.288335 0.000000 6.618927 4.280854 6.744553 8.614554 4.577899 5.166258 8.993084 8.056052 8.566403 8.743390 10.445535 6.697898 7.942764 5.860111 6.345077 5.896712 5.566879 4.899275 6.826581 5.000171 6.892836 6.062489 3.382334 2.143234 3.871761 1.084518 3.396386 2.154584 8.638654 9.396924 7.775297 9.518736 9.011113 11.125755 10.764295 10.711104 6.541465 7.299838 4.371936 7.696013 7.801084 6.440597 2.473171 4.954811 0.000000 5.215276 4.169281 7.883942 9.381442 4.502105 8.043666 9.247372 7.860638 8.707884 9.633913 10.397900 6.696002 8.628475 5.410977 8.097246 7.402247 7.958991 6.021153 8.334756 5.695866 8.088622 6.854329 3.384994 3.878849 2.144002 3.396515 1.084386 2.155080 7.896908 9.222268 8.997515 10.614481 9.835821 11.320012 10.316003 10.613952 7.033664 9.168858 5.400134 9.383056 8.995185 6.913780 4.961654 2.490145 4.296763 0.000000 6.460969 4.177301 7.919168 9.774523 5.250236 7.062271 9.577208 8.400997 9.236401 9.570938 10.880145 7.011048 8.963510 5.942827 7.905516 7.428756 7.328567 6.188689 8.451256 6.137383 8.402533 7.333988 3.864806 3.404832 3.400987 2.154719 2.155737 1.084133 8.713972 9.974349 8.765542 10.508299 9.684689 11.731378 11.045426 11.017141 6.983961 8.961927 5.477501 9.420926 9.345412 7.556268 4.300856 4.307881 2.484882 2.486988 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0948,-1.4714,-1.9673;-1.0123,-2.1691,.9803;1.9982,1.0752,.7219;3.1506,2.3116,-.7678;-2.8379,1.3536,-1.291;.4558,1.7018,3.5887;4.2483,-1.012,.1715;2.95,-1.4472,-.4444;3.4928,-.0377,-.7486;4.3383,-.7368,1.6595;5.5251,-1.5884,-.4121;1.7331,-1.697,.3649;2.8882,1.226,-.2892;.4988,-1.7805,-.124;1.3429,2.2786,1.1921;.2126,2.7097,.2758;.8541,1.9404,2.5346;-.7993,1.8013,-.0394;.205,3.9991,-.2533;-1.8314,2.2051,-.8814;-.8322,4.3846,-1.1017;-1.8533,3.4935,-1.4159;-3.3923,.4211,-.4251;-3.5668,.6667,.9358;-3.8446,-.7613,-1.0054;-4.1822,-.3049,1.7234;-4.4707,-1.7165,-.2098;-4.6349,-1.4975,1.1584;3.0347,-2.0968,-1.3109;3.9267,.0897,-1.7325;3.4303,-.3044,2.0769;5.1628,-.0461,1.8601;4.5467,-1.6701,2.1921;6.3616,-.8988,-.2621;5.4308,-1.7837,-1.4831;5.7707,-2.5323,.0856;1.8521,-1.8491,1.4323;2.0766,3.0816,1.2918;-.784,.8001,.3707;1.0039,4.6904,-.0129;-.8455,5.3845,-1.52;-2.6682,3.7773,-2.0713;-3.2221,1.5943,1.3753;-3.6934,-.9203,-2.0663;-4.3106,-.1219,2.7846;-4.8165,-2.6408,-.6594;-5.1118,-2.248,1.7785; 0.1772544 0.1215019 0.0977937 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= 1315 RedAO= T EigKep= 1.01D-06 NBF= 1315 NBsUse= 1310 1.00D-06 EigRej= 9.32D-07 NBFU= 1310 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= 1451 1451 1451 1451 1451 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81732596781 -6278.89678550122 -0.079459533403 -6278.89664231173 0.000143189491 -6278.89710765713 -0.000465345405 -6278.89721457936 -0.000106922225 -6278.89722093641 -0.000006357055 -6278.89722164977 -0.000000713357 -6278.89722171515 -0.000000065380 -6278.89722173095 -0.000000015805 -6278.89722173155 -0.000000000597 -6278.89722173248 -0.000000000930 -6278.89722173201 0.000000000466 -6278.89722173 12 6.267519860996e+03 -2.273955352684e+04 6.292045232342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320173252 LenY= 11317960596 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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0.58755 0.58980 0.59220 0.59507 0.59752 0.59816 0.60102 0.60385 0.60495 0.60703 0.61097 0.61192 0.61562 0.61952 0.62257 0.62565 0.62659 0.62983 0.63196 0.63295 0.63660 0.64133 0.64256 0.64556 0.65036 0.65168 0.65639 0.66126 0.66264 0.66830 0.67077 0.67185 0.67582 0.67704 0.68148 0.68438 0.68700 0.69969 0.70141 0.70425 0.70457 0.70923 0.71514 0.71646 0.72367 0.72409 0.72610 0.72921 0.73274 0.73477 0.74085 0.74306 0.74543 0.74687 0.75177 0.75576 0.76097 0.76575 0.76823 0.77380 0.77545 0.78023 0.78472 0.79032 0.79527 0.80109 0.80195 0.80746 0.80962 0.81552 0.81712 0.82270 0.82609 0.82726 0.83129 0.83400 0.83489 0.84148 0.84491 0.85008 0.85722 0.86473 0.86675 0.86794 0.88004 0.88409 0.88702 0.89104 0.89560 0.90529 0.90782 0.90930 0.91295 0.91664 0.92105 0.92693 0.93187 0.93988 0.94069 0.94799 0.94876 0.95982 0.96132 0.96450 0.96731 0.97145 0.97698 0.98235 0.99388 0.99727 0.99909 1.00571 1.00815 1.01538 1.01697 1.01922 1.02219 1.02794 1.03178 1.03772 1.04516 1.05012 1.05533 1.05764 1.06130 1.06488 1.06744 1.06960 1.07544 1.07643 1.08245 1.08725 1.09084 1.09565 1.09773 1.10171 1.10600 1.11068 1.11367 1.11988 1.12426 1.13039 1.13420 1.13585 1.14760 1.15006 1.15439 1.15562 1.15928 1.16080 1.16462 1.16768 1.17068 1.17211 1.18126 1.18242 1.18697 1.19129 1.19487 1.19698 1.20217 1.20243 1.20572 1.21196 1.21615 1.22241 1.22559 1.22830 1.23046 1.23413 1.23650 1.24044 1.24653 1.24850 1.24964 1.25892 1.26242 1.26591 1.27206 1.27760 1.27813 1.28185 1.28657 1.28982 1.29349 1.29957 1.30314 1.30981 1.31079 1.31401 1.31707 1.32114 1.32379 1.32808 1.33074 1.33641 1.34072 1.34423 1.34654 1.34991 1.35470 1.35616 1.36156 1.36376 1.37125 1.37498 1.37576 1.38053 1.38246 1.38538 1.38903 1.39317 1.39419 1.39635 1.40557 1.40826 1.41016 1.41132 1.41503 1.41618 1.42169 1.42353 1.42544 1.42961 1.43524 1.43857 1.44258 1.44914 1.45315 1.45696 1.46034 1.46505 1.47009 1.47424 1.47544 1.48025 1.48618 1.49065 1.49290 1.49715 1.49909 1.50307 1.51032 1.51546 1.51915 1.52051 1.52414 1.53270 1.53565 1.54360 1.54557 1.55474 1.55666 1.55900 1.56728 1.57345 1.57743 1.58034 1.58673 1.58872 1.59377 1.59949 1.60055 1.60808 1.61129 1.61286 1.61949 1.62805 1.63054 1.63400 1.63810 1.64481 1.65333 1.65963 1.66251 1.66985 1.67348 1.67589 1.68474 1.69435 1.69611 1.70417 1.70656 1.71322 1.71909 1.72487 1.73236 1.73952 1.74474 1.75063 1.75902 1.76069 1.76694 1.77079 1.78316 1.79196 1.79423 1.80114 1.80406 1.80934 1.81191 1.81418 1.82234 1.82408 1.83134 1.83648 1.84517 1.85012 1.85825 1.86391 1.87075 1.87299 1.88142 1.88648 1.90099 1.90733 1.91500 1.91913 1.92360 1.92818 1.94023 1.94932 1.95199 1.96034 1.96388 1.97564 1.98395 1.98818 1.99606 2.00082 2.00513 2.01199 2.02276 2.02845 2.03759 2.04056 2.05011 2.05382 2.05786 2.06501 2.07112 2.07707 2.09160 2.09815 2.10499 2.11638 2.12393 2.13154 2.13519 2.14233 2.14254 2.14830 2.16344 2.16601 2.17221 2.17520 2.19357 2.19473 2.19826 2.21224 2.21791 2.23108 2.24550 2.25337 2.25962 2.27063 2.27186 2.28356 2.29127 2.30559 2.31057 2.32260 2.32604 2.34066 2.34798 2.35358 2.36888 2.37696 2.38959 2.39653 2.40540 2.41168 2.41566 2.43286 2.43551 2.44138 2.44240 2.45236 2.45453 2.46471 2.47119 2.47454 2.48431 2.49208 2.49649 2.50663 2.51004 2.53431 2.54033 2.54827 2.55462 2.56678 2.61730 2.62364 2.63544 2.64812 2.65375 2.66224 2.68017 2.68670 2.70911 2.71907 2.72217 2.72861 2.74769 2.76189 2.77032 2.78035 2.78759 2.79786 2.81041 2.81717 2.81993 2.82628 2.82726 2.83189 2.83762 2.84433 2.84634 2.84936 2.85402 2.85920 2.86864 2.87446 2.87988 2.89019 2.89136 2.90323 2.90631 2.91074 2.92176 2.92317 2.92680 2.92981 2.93733 2.94027 2.94385 2.94703 2.95555 2.95794 2.95951 2.96380 2.97612 2.97681 2.98509 2.99057 2.99332 3.00425 3.00934 3.01462 3.02168 3.02860 3.03679 3.03943 3.04307 3.05748 3.05903 3.06760 3.08001 3.08352 3.08966 3.09381 3.10374 3.10690 3.10906 3.11794 3.12727 3.13490 3.14425 3.14583 3.15184 3.16129 3.16380 3.17572 3.18810 3.19088 3.19931 3.20389 3.20671 3.21755 3.22122 3.22790 3.23738 3.23822 3.24338 3.25089 3.25321 3.25617 3.26412 3.26938 3.27145 3.27655 3.27793 3.28455 3.28817 3.29818 3.30301 3.31028 3.31388 3.31767 3.32923 3.33653 3.33874 3.34414 3.34743 3.35675 3.36685 3.37481 3.38269 3.38395 3.39406 3.39758 3.40092 3.41150 3.41569 3.41712 3.42638 3.43210 3.43498 3.44391 3.45049 3.45203 3.46057 3.46299 3.47920 3.48624 3.49232 3.49944 3.50635 3.51056 3.51823 3.52425 3.53261 3.53616 3.54154 3.54925 3.55507 3.55907 3.56577 3.58029 3.58342 3.59038 3.59312 3.59919 3.60765 3.61165 3.61749 3.62293 3.62922 3.63434 3.63857 3.64450 3.64854 3.65623 3.66251 3.66631 3.67463 3.67976 3.68509 3.68937 3.69588 3.70374 3.70872 3.71065 3.71510 3.72035 3.73223 3.74199 3.75121 3.75325 3.76695 3.77543 3.78040 3.78588 3.80049 3.80193 3.80447 3.81275 3.82119 3.82510 3.83605 3.84700 3.85902 3.86087 3.87713 3.89313 3.89787 3.91641 3.92989 3.93192 3.93799 3.94899 3.95539 3.96585 3.97964 3.99703 3.99910 4.00707 4.03012 4.03440 4.05455 4.05950 4.08521 4.10948 4.11778 4.12799 4.14305 4.15981 4.17776 4.18415 4.19101 4.19490 4.20125 4.20837 4.22030 4.22866 4.23606 4.24445 4.25836 4.26798 4.27503 4.28303 4.28613 4.30136 4.31118 4.31659 4.32371 4.32738 4.33072 4.33093 4.34423 4.34864 4.35648 4.35978 4.36296 4.36788 4.37389 4.38503 4.38943 4.39229 4.39750 4.40289 4.40594 4.40939 4.41438 4.42744 4.43794 4.44117 4.45829 4.46551 4.47686 4.47850 4.48142 4.48634 4.49164 4.49791 4.50942 4.51779 4.52076 4.52919 4.54129 4.54981 4.55535 4.56008 4.56111 4.57265 4.58181 4.58659 4.58928 4.60219 4.60504 4.61596 4.63321 4.64091 4.64864 4.65672 4.66847 4.67819 4.68974 4.71375 4.72929 4.74931 4.75721 4.75968 4.77374 4.78328 4.79140 4.80802 4.82128 4.82827 4.84427 4.86750 4.88211 4.89276 4.91277 4.93455 4.96984 4.98764 4.99898 5.01600 5.03680 5.08149 5.09775 5.13948 5.16232 5.19088 5.21995 5.22737 5.24096 5.25918 5.30617 5.32971 5.35279 5.38007 5.39871 5.42991 5.44611 5.46952 5.47964 5.48756 5.52177 5.54453 5.54885 5.56877 5.58373 5.60566 5.63471 5.65176 5.66414 5.68450 5.72614 5.73919 5.75937 5.78361 5.78981 5.79722 5.81357 5.81568 5.82225 5.82855 5.86190 5.88210 5.89617 5.91620 5.92190 5.93902 5.94963 5.95899 5.97760 5.98531 6.00862 6.02463 6.03722 6.11747 6.14494 6.18686 6.21432 6.30510 6.33934 6.47824 6.52707 6.60910 6.64688 6.69988 6.77644 6.89763 6.91986 6.99731 7.00561 7.06812 7.07290 7.10235 7.10977 7.11754 7.12319 7.12901 7.14587 7.15498 7.18065 7.18658 7.19411 7.20716 7.21417 7.22937 7.24229 7.24409 7.26725 7.27820 7.27934 7.28892 7.29184 7.30926 7.31312 7.32390 7.33035 7.33849 7.34403 7.35612 7.36097 7.37459 7.38240 7.39452 7.41255 7.42358 7.44203 7.45059 7.45268 7.46147 7.46590 7.47138 7.48856 7.49112 7.51202 7.53745 7.54789 7.55473 7.56660 7.57862 7.60111 7.62414 7.62977 7.63150 7.64448 7.65062 7.66689 7.69337 7.69743 7.70878 7.71874 7.73580 7.74079 7.74882 7.76035 7.77450 7.78657 7.83437 7.85612 7.86658 7.87398 7.88763 7.89731 7.91541 7.92398 7.95493 7.95923 7.97280 7.97419 7.97820 7.98410 7.98576 8.01274 8.02115 8.02705 8.05273 8.05884 8.09413 8.10789 8.11904 8.12594 8.16858 8.18572 8.20047 8.22237 8.26711 8.27597 8.28475 8.29572 8.29986 8.31598 8.35875 8.38618 8.41284 8.46484 8.47328 8.49290 8.50876 8.56999 8.59243 8.61186 8.70499 8.72733 8.73131 8.79559 8.80263 8.81412 8.82929 8.85074 8.86510 8.87715 8.92946 8.97371 9.01787 9.04844 9.14153 9.38408 9.40406 10.20701 10.21324 10.89402 10.90274 11.19145 14.41972 14.46231 14.47732 14.48680 14.50417 14.52915 14.59522 14.62178 14.68864 14.81527 14.97640 15.09813 15.10759 15.11303 15.24988 23.98748 24.07838 24.09411 24.33087 24.45071 24.55270 24.61717 24.64166 24.76109 24.97003 24.97311 24.98202 24.99558 25.15277 25.25819 25.38399 25.39400 25.41164 25.41579 25.73338 25.80386 25.81378 37.02736 48.26891 48.27764 50.25225 50.29657 50.50622 289.93415 289.95053 290.03406 290.05420 290.27023 290.454881021 .142661021 .15450 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 Br Br 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 -0.022323 0.004266 -0.103171 -0.784008 -0.857392 -1.136329 0.144817 -0.091003 -0.266484 -0.466309 -0.281597 -0.446397 0.523241 -0.095561 0.778599 0.876682 0.641999 -0.488638 -0.689545 0.452532 -0.056740 -0.493927 1.483625 -0.571216 -0.545637 -0.135915 -0.041761 -0.439411 0.159049 0.161316 0.178529 0.151123 0.157611 0.159041 0.154478 0.159018 0.186684 0.178831 0.202737 0.157653 0.156805 0.158864 0.170547 0.162020 0.152744 0.150041 0.150510 -0.00000 3.2301 -1.3710 -1.3369 3.7551 -173.5690 -177.2998 -201.8392 -7.6887 2.6556 -1.9476 10.6670 6.9362 -17.6032 -7.6887 2.6556 -1.9476 79.5982 -40.8602 -120.7701 -25.9654 -114.0297 19.8397 -18.1223 -70.6065 -21.1702 25.4563 -8745.6221 -4327.2948 -2503.5481 28.9014 -38.7192 59.2331 -72.6050 -80.3860 -115.1529 -2180.9965 -1727.6945 -1160.2945 47.7714 94.1042 10.7850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR ALCAMI 2024-09-08T00:00:00.000 0 Single Point Deltamethrin-cis CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8972217 RMSD=3.881e-09 Dipole=-1.3886517,-0.2495829,-0.4381404 Quadrupole=5.8967461,-11.0019054,5.1051593,-6.2080294,6.2869187,0.2333887 PG=C01 [X(C22H19Br2N1O3)] 0 -0.7838448442 -2.1352027427 -0.9959644507 0 1.0346839706 0.2317257118 -2.2171629335 0 -1.7818228625 1.3746236114 1.0103068517 0 -3.2305763453 0.4948840789 2.4945459657 0 2.3510247192 -1.7885407356 1.6670564256 0 0.4958405519 3.7815324748 1.1072235459 0 -4.1916678125 1.0930090193 -0.9481397786 0 -3.1259926669 0.0821936847 -1.2594115143 0 -3.6640492852 0.1901951954 0.1802328158 0 -3.8691945966 2.5742307852 -0.9498017126 0 -5.6030580681 0.7839997636 -1.412117816 0 -1.750395189 0.4749632105 -1.6490850152 0 -2.900926838 0.6849801672 1.3405528669 0 -0.696144145 -0.336137364 -1.6379517441 0 -0.9697373997 1.8551674414 2.10954752 0 -0.1055734709 0.7586772384 2.7043515984 0 -0.1573560569 2.9338952969 1.5332494533 0 0.7425124934 0.0262747461 1.8720761157 0 -0.1792355797 0.4838560619 4.0688324325 0 1.5306472805 -0.9782713649 2.4262183601 0 0.611291094 -0.5312982956 4.6061105613 0 1.4692131564 -1.2622060087 3.79059249 0 3.0721416262 -1.2837262876 0.5937036644 0 3.6139397271 0.000388994 0.586969915 0 3.2980584519 -2.1642800372 -0.4612814289 0 4.3710951252 0.4076818976 -0.5103015848 0 4.0683980698 -1.7495047377 -1.5438650122 0 4.6010768888 -0.460306822 -1.5780726494 0 -3.4684235985 -0.8297772657 -1.7398996225 0 -4.3379383189 -0.6011081972 0.4840229163 0 -2.863763074 2.8002185337 -0.5981205099 0 -4.5775456737 3.1090681281 -0.3099616177 0 -3.9713894501 2.9696472706 -1.9654091718 0 -6.3365107669 1.2739920625 -0.7642311425 0 -5.806646577 -0.2896890495 -1.408122724 0 -5.750895672 1.1544898899 -2.4318466183 0 -1.5877799645 1.4905022845 -1.994091736 0 -1.6123128643 2.2898829436 2.8785551031 0 0.7904963831 0.2414997969 0.8127142802 0 -0.8523146585 1.0496240745 4.7020264725 0 0.5590965951 -0.7540448126 5.665599185 0 2.0924088809 -2.0525775594 4.1919805636 0 3.442235381 0.6735207178 1.417592146 0 2.8625689463 -3.155549566 -0.424152295 0 4.7858211263 1.409677735 -0.5239087349 0 4.2386126154 -2.4318440596 -2.3692937588 0 5.1905220613 -0.1349868269 -2.427817229