Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Permethrin-cis CONF148 octanol EM64L-G16RevC.01 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 102 102 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C21H20Cl2O3)] C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 371.1288999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8177,2.05,2.653;-.0571,-.7329,2.6666;.2262,1.9212,-.5629;-.2466,4.0893,-.7487;1.9662,-2.7252,-.1034;-2.7404,1.4683,-1.2595;-2.5741,1.3457,.217;-2.0397,2.5787,-.4917;-4.1162,1.8209,-1.7729;-1.9804,.5587,-2.1925;-1.7212,.3054,.8336;-.6135,2.9432,-.6181;-.9724,.5079,1.9069;1.6206,2.1919,-.5959;2.3777,.9142,-.3659;1.7574,-.3286,-.3643;3.7515,.9992,-.1575;2.5136,-1.4772,-.1594;4.4927,-.153,.0482;3.8837,-1.3986,.0466;.7172,-2.9681,-.613;.4233,-2.7329,-1.9505;-.2293,-3.5227,.2349;-.8366,-3.0547,-2.4337;-1.4828,-3.8514,-.264;-1.7932,-3.6138,-1.5956;-3.4609,1.5652,.8072;-2.6417,3.4686,-.3493;-4.7148,.9187,-1.9132;-4.6545,2.4719,-1.0831;-4.0552,2.3324,-2.7351;-2.588,-.321,-2.4138;-1.7772,1.0621,-3.1396;-1.0328,.203,-1.7975;-1.7499,-.6971,.4188;1.8972,2.6237,-1.5622;1.8818,2.9211,.1753;.6899,-.405,-.5099;4.241,1.9658,-.1512;5.5602,-.0841,.2128;4.4612,-2.2994,.2116;1.1689,-2.3078,-2.6111;.0173,-3.7072,1.2724;-1.0678,-2.8724,-3.4755;-2.2192,-4.291,.3963;-2.772,-3.8683,-1.9806; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476470/Gau-567569.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476470/" 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 Permethrin-cis CONF148 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7201 1.7189 1.3239 1.4209 1.2104 1.3639 1.3707 1.491 1.5211 1.5102 1.5083 1.5193 1.4798 1.0876 1.4775 1.0838 1.0918 1.0906 1.0915 1.0918 1.0916 1.0865 1.3242 1.0853 1.5029 1.094 1.0931 1.389 1.3921 1.3903 1.0801 1.3854 1.0835 1.3877 1.3865 1.0823 1.0827 1.3895 1.3865 1.3872 1.0831 1.3886 1.0823 1.3893 1.0825 1.3877 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 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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 118.3205 120.8369 117.2221 120.4487 114.8816 121.3551 112.9289 122.3245 115.4533 124.2096 112.0929 112.6921 125.5617 114.201 125.4259 114.1882 110.1719 110.5033 111.9709 110.9886 107.6923 107.7281 107.7862 109.3214 110.6317 114.3317 107.4098 107.1699 107.7014 123.7842 118.3498 117.7763 122.8999 114.7219 122.3745 114.0514 122.6527 123.2922 109.1995 110.1114 110.1923 110.0841 109.8109 107.4264 122.4038 117.91 119.6849 119.7629 120.297 119.9362 119.9587 120.0831 119.9576 122.9353 116.2273 120.8028 120.7967 119.8195 119.3838 118.9934 120.1424 120.862 121.3757 117.7509 120.7927 119.2208 120.523 120.2555 119.4224 119.9255 120.6474 120.5656 119.3498 120.0833 120.4033 119.4134 120.1826 119.5908 120.1819 120.2261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 3.026 -176.2852 173.6375 -65.3819 52.9437 18.6689 -163.4571 59.1098 -124.1332 141.2755 -2.5075 -2.8791 -146.662 -137.9514 3.8672 3.8153 145.6339 -87.2728 32.7757 153.2777 -155.53 -35.4816 85.0204 59.4873 179.5357 -59.9623 92.039 -149.8749 -28.0843 164.0296 -77.8843 43.9062 -53.53 64.5561 -173.6533 -2.6768 -144.2524 138.5298 -3.0458 142.3162 -41.2113 67.9956 -115.5319 -73.0119 103.4606 -48.0862 132.5985 25.986 -153.3293 168.8316 -10.4836 -4.416 176.3318 179.0927 -0.1595 10.0801 -170.351 -110.9171 68.6518 131.0067 -49.4244 179.3396 -1.3802 -0.2219 179.0583 -179.4886 0.8056 0.0925 -179.6134 177.89 0.1104 -1.3928 -179.1724 0.1524 -179.8249 179.8587 -0.1187 -177.7918 1.6752 0.1309 179.5978 -0.2627 -179.7256 179.7148 0.2518 176.9276 -2.7862 0.2688 -179.445 -176.4766 2.7364 0.3002 179.5131 -0.414 -179.9948 179.3006 -0.2802 -0.732 179.5585 -179.9392 0.3514 -0.0113 -179.602 179.5664 -0.0243 0.5897 -179.8197 -179.703 -0.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 734 A 708 A 1130 734 2767.9881207674 46 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= 708 RedAO= T EigKep= 1.11D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 6.23D-07 NBFU= 705 Berny optimization. local minimum Step number 23 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00295 0.00353 0.00479 0.00677 0.01012 0.01606 0.01854 0.01953 0.02044 0.02092 0.02154 0.02227 0.02232 0.02235 0.02240 0.02243 0.02245 0.02248 0.02250 0.02258 0.02261 0.02275 0.02278 0.02292 0.02332 0.02410 0.02547 0.02567 0.02947 0.03208 0.03584 0.04186 0.04554 0.04928 0.05488 0.05631 0.05826 0.05927 0.06948 0.07376 0.07504 0.09545 0.09985 0.11504 0.11638 0.13166 0.15733 0.15877 0.15928 0.15949 0.15993 0.15997 0.16000 0.16001 0.16003 0.16011 0.16015 0.16037 0.16050 0.16069 0.16112 0.16257 0.16639 0.18374 0.19154 0.21084 0.21972 0.22041 0.22148 0.23003 0.23318 0.23593 0.23707 0.24264 0.24426 0.24870 0.25265 0.25855 0.26472 0.26746 0.29041 0.29945 0.31475 0.31591 0.31874 0.32393 0.32990 0.33845 0.34372 0.34417 0.34474 0.34617 0.34635 0.34688 0.34727 0.34923 0.35081 0.35328 0.35481 0.35555 0.35600 0.35623 0.35678 0.35701 0.35712 0.35724 0.35738 0.35834 0.36188 0.37336 0.39263 0.39650 0.41160 0.43173 0.43246 0.43690 0.46674 0.47330 0.47586 0.47670 0.47746 0.47863 0.48225 0.50449 0.51205 0.52474 0.58891 0.60762 0.63907 0.99064 1.13891 -6.47191586e-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 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 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 3.30463 3.30231 2.52832 2.72606 2.30752 2.61771 2.62881 2.83422 2.90637 2.86876 2.86365 2.91038 2.80764 2.05530 2.79567 2.04593 2.06946 2.06529 2.06851 2.06692 2.06816 2.05449 2.51035 2.05187 2.85006 2.06625 2.06593 2.63247 2.64479 2.63467 2.03775 2.63239 2.05045 2.62901 2.63571 2.04928 2.04775 2.63492 2.62752 2.63184 2.04781 2.63684 2.04607 2.63879 2.04908 2.63540 2.04931 2.04880 2.05609 2.08037 2.04968 2.09482 2.00699 2.10685 1.97662 2.13596 2.02095 2.15813 1.94833 1.97243 2.19253 2.00249 2.18240 2.00058 1.91918 1.92052 1.95308 1.92954 1.88590 1.88449 1.88835 1.90885 1.92223 1.97763 1.88283 1.88506 1.88457 2.16675 2.06938 2.04660 2.14234 1.99930 2.14152 1.98872 2.14676 2.14750 1.90139 1.90429 1.90032 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-0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 3.30464 3.30234 2.52832 2.72605 2.30752 2.61771 2.62879 2.83423 2.90640 2.86875 2.86367 2.91034 2.80765 2.05530 2.79568 2.04593 2.06945 2.06529 2.06851 2.06692 2.06817 2.05449 2.51034 2.05186 2.85007 2.06625 2.06593 2.63247 2.64479 2.63468 2.03775 2.63238 2.05045 2.62900 2.63572 2.04928 2.04774 2.63493 2.62752 2.63183 2.04781 2.63684 2.04607 2.63880 2.04908 2.63540 2.04931 2.04880 2.05610 2.08038 2.04973 2.09479 2.00701 2.10681 1.97663 2.13596 2.02094 2.15815 1.94832 1.97242 2.19246 2.00251 2.18246 2.00061 1.91916 1.92052 1.95308 1.92953 1.88592 1.88449 1.88835 1.90885 1.92222 1.97763 1.88283 1.88508 1.88456 2.16673 2.06938 2.04662 2.14233 1.99931 2.14152 1.98869 2.14678 2.14750 1.90139 1.90429 1.90032 1.93616 1.93541 1.88573 2.12349 2.07123 2.08845 2.09005 2.10026 2.09284 2.09280 2.09355 2.09683 2.12696 2.04128 2.11391 2.10793 2.09135 2.08390 2.07316 2.08807 2.12195 2.10990 2.05736 2.11468 2.07910 2.09028 2.11377 2.08082 2.08307 2.11928 2.10182 2.08431 2.09706 2.10024 2.08488 2.09804 2.08966 2.09625 2.09727 0.03783 -3.09595 3.09545 -1.07166 0.98270 0.48520 -2.70472 0.99920 -2.19531 2.47447 -0.05871 -0.04705 -2.58023 -2.41484 0.07068 0.05630 2.54182 -1.52913 0.56782 2.67399 -2.72911 -0.63217 1.47401 1.03296 3.12990 -1.04710 1.53150 -2.68537 -0.57248 2.78724 -1.42963 0.68326 -1.01413 1.05219 -3.11811 -0.04152 -2.50729 2.40684 -0.05893 2.52247 -0.65229 1.22762 -1.94714 -1.21245 1.89598 -0.79711 2.35229 0.48300 -2.65078 2.97485 -0.15894 -0.05981 3.10502 3.11455 -0.00380 0.01537 -3.12099 -2.08113 1.06568 2.10652 -1.02985 3.13862 -0.01251 -0.00825 3.12381 3.13569 -0.00393 -0.00079 -3.14040 3.10220 0.01092 -0.02990 -3.12118 0.00745 -3.14014 -3.13613 -0.00053 -3.09798 0.04314 -0.00433 3.13679 -0.00489 3.13719 -3.14051 0.00156 3.09667 -0.05361 0.00975 -3.14054 -3.09432 0.05318 -0.00580 -3.14148 -0.00503 3.13647 -3.13780 0.00369 -0.00292 -3.13724 3.13264 -0.00168 -0.00350 3.13848 3.13820 -0.00301 0.00752 -3.13446 -3.14140 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001744 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.247299e-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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7487 1.7475 1.3379 1.4426 1.2211 1.3852 1.3911 1.4998 1.538 1.5181 1.5154 1.5401 1.4857 1.0876 1.4794 1.0827 1.0951 1.0929 1.0946 1.0938 1.0944 1.0872 1.3284 1.0858 1.5082 1.0934 1.0932 1.393 1.3996 1.3942 1.0783 1.393 1.0851 1.3912 1.3948 1.0844 1.0836 1.3943 1.3904 1.3927 1.0837 1.3954 1.0827 1.3964 1.0843 1.3946 1.0844 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.8052 119.1963 117.438 120.0242 114.9923 120.7134 113.2521 122.3814 115.7919 123.6518 111.6309 113.012 125.6228 114.7345 125.0425 114.6251 109.9606 110.0377 111.9034 110.5545 108.0543 107.9731 108.1945 109.3689 110.1357 113.3101 107.8782 108.0062 107.9779 124.1456 118.5667 117.2618 122.747 114.5514 122.6999 113.9452 123.0004 123.0425 108.9416 109.1079 108.8804 110.9339 110.891 108.044 121.6665 118.6733 119.6595 119.7515 120.3347 119.9115 119.9085 119.9523 120.139 121.8671 116.9559 121.1179 120.7755 119.8248 119.3988 118.7836 119.6375 121.5789 120.8858 117.8807 121.1625 119.1238 119.7639 121.1104 119.2221 119.3517 121.4254 120.4249 119.4226 120.1525 120.3348 119.4549 120.209 119.7291 120.1066 120.1642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 2.1748 -177.3724 177.3373 -61.42 56.2855 27.7781 -154.9892 57.2776 -125.7533 141.7779 -3.3646 -2.6912 -147.8337 -138.3684 4.0488 3.2182 145.6355 -87.6063 32.5388 153.2147 -156.3608 -36.2157 84.4601 59.1883 179.3334 -59.9907 87.7434 -153.8652 -32.8047 159.6957 -81.9129 39.1477 -58.1063 60.2851 -178.6544 -2.3855 -143.6579 137.8953 -3.3771 144.5342 -37.3685 70.3468 -111.5558 -69.4588 108.6385 -45.659 134.7935 27.686 -151.8614 170.4522 -9.0952 -3.4306 177.8991 178.4492 -0.2211 0.8908 -178.8107 -119.2305 61.0681 120.7045 -58.9969 179.8284 -0.7191 -0.4731 178.9795 179.6629 -0.2232 -0.0446 -179.9308 177.7442 0.6255 -1.7107 -178.8294 0.4262 -179.9166 -179.6879 -0.0307 -177.5021 2.4704 -0.2473 179.7252 -0.2803 179.7478 -179.9389 0.0892 177.4261 -3.0721 0.557 -179.9412 -177.2907 3.048 -0.3304 -179.9917 -0.2875 179.7067 -179.7824 0.2118 -0.168 -179.7515 179.4859 -0.0975 -0.1998 179.8225 179.806 -0.1717 0.4303 -179.5919 -179.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0620844896 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8177,2.05,2.653;-.0571,-.733,2.6666;.2262,1.9212,-.5629;-.2466,4.0893,-.7487;1.9662,-2.7252,-.1034;-2.7404,1.4682,-1.2595;-2.5741,1.3457,.2171;-2.0397,2.5787,-.4917;-4.1162,1.8209,-1.7728;-1.9804,.5587,-2.1925;-1.7212,.3054,.8336;-.6135,2.9432,-.6181;-.9724,.5079,1.9069;1.6206,2.1919,-.5959;2.3777,.9141,-.3659;1.7574,-.3286,-.3643;3.7515,.9992,-.1575;2.5136,-1.4772,-.1594;4.4927,-.153,.0482;3.8837,-1.3986,.0466;.7172,-2.9681,-.613;.4233,-2.7329,-1.9505;-.2293,-3.5227,.2349;-.8366,-3.0547,-2.4338;-1.4828,-3.8514,-.264;-1.7932,-3.6138,-1.5956;-3.4609,1.5652,.8072;-2.6417,3.4686,-.3493;-4.7148,.9187,-1.9132;-4.6545,2.4719,-1.0831;-4.0552,2.3324,-2.7351;-2.588,-.321,-2.4138;-1.7772,1.0621,-3.1396;-1.0328,.203,-1.7975;-1.7499,-.6971,.4188;1.8972,2.6237,-1.5622;1.8818,2.9211,.1753;.6899,-.405,-.5099;4.241,1.9658,-.1512;5.5602,-.0841,.2128;4.4612,-2.2994,.2116;1.1689,-2.3078,-2.6111;.0173,-3.7072,1.2724;-1.0678,-2.8724,-3.4755;-2.2192,-4.291,.3963;-2.772,-3.8683,-1.9806; 0.000000 2.885015 0.000000 3.383512 4.189770 0.000000 4.007015 5.912165 2.226808 0.000000 6.176594 3.966855 4.982750 7.193751 0.000000 4.398076 5.240197 3.080715 3.653729 6.408901 0.000000 3.084588 4.081176 2.963235 3.725183 6.106496 1.490977 0.000000 3.414980 4.987256 2.360433 2.358620 6.658088 1.521066 1.519290 0.000000 5.524531 6.535023 4.508846 4.600863 7.774936 1.510164 2.561947 2.554837 0.000000 5.201349 5.383101 3.062772 4.189900 5.542960 1.508345 2.603356 2.641284 2.516057 0.000000 2.677696 2.684577 2.890200 4.358443 4.864104 2.602387 1.479814 2.650687 3.850513 3.047715 0.000000 3.397027 4.961170 1.323906 1.210415 6.249099 2.666546 2.663334 1.477451 3.855044 3.167431 3.208239 0.000000 1.720081 1.718905 3.087667 4.517188 4.809346 3.751547 2.474399 3.343747 5.014715 4.221733 1.324198 3.526366 0.000000 4.064574 4.691830 1.420902 2.666454 4.953760 4.470193 4.355743 3.682219 5.868023 4.264238 4.095152 2.357228 3.977885 0.000000 4.540325 4.223447 2.383730 4.137024 3.671942 5.225011 5.004640 4.722343 6.706136 4.738772 4.314008 3.623315 4.068672 1.502890 0.000000 4.625246 3.555608 2.728680 4.866360 2.419778 4.925476 4.680064 4.784040 6.411176 4.254501 3.733313 4.048545 3.648280 2.534807 1.388982 0.000000 5.466306 5.047928 3.666394 5.087504 4.130554 6.601452 6.346123 6.012060 8.073701 6.098352 5.604837 4.800510 5.178663 2.480973 1.392096 2.404652 0.000000 5.607798 3.892086 4.116297 6.241086 1.363934 6.122921 5.830481 6.106829 7.578534 5.336145 4.700721 5.434082 4.512424 3.801300 2.404068 1.390322 2.768567 0.000000 6.311788 5.281425 4.783231 6.410395 3.608634 7.527054 7.225942 7.101181 9.018058 6.886835 6.280107 6.008708 5.810277 3.763281 2.404896 2.771810 1.385415 2.390275 0.000000 6.386641 4.778883 4.976950 6.914371 2.336476 7.335085 7.018773 7.155132 8.813253 6.575133 5.910827 6.286371 5.538719 4.292529 2.790506 2.415547 2.410113 1.387743 1.386484 0.000000 6.180927 4.043671 4.914132 7.124182 1.370662 5.661660 5.489129 6.195389 6.902281 4.712809 4.330619 6.059276 4.613807 5.238511 4.229692 2.847941 5.015383 2.378155 4.755656 3.595148 0.000000 6.753395 5.054531 4.860539 6.959557 2.406761 5.304354 5.506147 6.033914 6.432381 4.083058 4.645584 5.921897 5.227831 5.246171 4.430788 3.174359 5.312316 3.025635 5.216401 4.212276 1.389473 0.000000 6.103153 3.704829 5.520861 7.675296 2.360298 5.783469 5.403668 6.405711 6.905992 5.061280 4.151921 6.533281 4.426467 6.063774 5.181084 3.809006 6.037308 3.444320 5.804101 4.632988 1.386532 2.413635 0.000000 7.206455 5.657867 5.421139 7.363691 3.659882 5.045833 5.423022 6.079031 5.913042 3.797841 4.769525 6.270677 5.617065 6.078018 5.509944 4.294513 6.531924 4.345690 6.555995 5.583528 2.395175 1.387201 2.776560 0.000000 6.616440 4.510615 6.027625 8.050906 3.631823 5.556165 5.332146 6.458187 6.433177 4.838969 4.305828 6.859134 4.896572 6.801669 6.133891 4.787388 7.137085 4.649645 7.034385 5.908677 2.396293 2.780034 1.388579 2.400019 0.000000 7.146989 5.429431 5.981586 7.902254 4.141162 5.180425 5.337731 6.294914 5.912958 4.219123 4.611459 6.733559 5.470689 6.808735 6.277772 4.991468 7.354662 5.017560 7.361460 6.311155 2.772075 2.411360 2.409222 1.389319 1.387727 0.000000 3.260208 4.508326 3.949503 4.373064 6.977900 2.190864 1.087647 2.175826 2.674163 3.493234 2.148175 3.469617 2.918909 5.308850 5.990846 5.673640 7.298667 6.773869 8.172474 7.956552 6.326527 6.416074 6.054573 6.223696 5.865122 5.947769 0.000000 3.788553 5.781737 3.265681 2.506229 7.723769 2.199933 2.198193 1.083754 2.629736 3.507398 3.500379 2.112271 4.079518 4.456254 5.632052 5.811288 6.856202 7.146575 8.010861 8.150283 7.265196 7.100485 7.418851 7.082157 7.411633 7.241049 2.373087 0.000000 6.108838 6.737725 5.219339 5.601221 7.822404 2.151205 3.050129 3.454349 1.091814 2.772090 4.108929 4.753578 5.363535 6.595024 7.259369 6.770867 8.646830 7.814482 9.474941 9.118413 6.804778 6.303644 6.667853 5.576710 5.993278 5.401850 3.064434 3.639478 0.000000 5.371936 6.742952 4.939142 4.707195 8.473755 2.168520 2.699460 2.682986 1.090626 3.470153 4.119740 4.094886 5.133727 6.300293 7.238360 7.033684 8.584126 8.235936 9.583452 9.442395 7.659683 7.323062 7.566717 6.851627 7.121422 6.744279 2.412426 2.362930 1.762180 0.000000 6.292278 7.386407 4.818429 4.640883 8.292299 2.157009 3.447105 3.025817 1.091471 2.782957 4.721460 4.086511 5.863453 6.067182 7.000469 6.818176 8.328589 8.018456 9.326855 9.202373 7.441384 6.806570 7.598688 6.282580 7.138775 6.463092 3.672802 2.996854 1.763264 1.762958 0.000000 5.867541 5.690817 4.046317 5.263599 5.644383 2.134722 3.114411 3.521869 2.708124 1.091849 3.418998 4.216426 4.686721 5.228012 5.511620 4.804478 6.857348 5.696086 7.498412 7.006975 4.601572 3.885846 4.778045 3.246682 4.278603 3.484728 3.833343 4.315824 2.512135 3.720477 3.048986 0.000000 5.954026 6.316045 3.375031 4.150073 6.129884 2.151077 3.461546 3.062718 2.813228 1.091634 4.045006 3.354186 5.140172 4.392306 4.997886 4.704239 6.282016 5.808679 7.137977 6.946433 5.371071 4.545142 5.899442 4.281479 5.700673 4.924194 4.320269 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0.2095610 0.1671680 0.1385241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 732 732 732 732 MxSgAt= 46 MxSgA2= 46. 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= 708 RedAO= T EigKep= 1.11D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 6.54D-07 NBFU= 705 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 732 732 732 732 MxSgAt= 46 MxSgA2= 46. 1 -1.24924112e-01 1.79060887e+00 -4.97838086e-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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001352731 0.013117200 0.007188125 0.007534587 -0.010989563 0.005638363 -0.002861713 -0.011297931 -0.000157379 0.005726668 0.016828719 -0.002128926 0.005827975 -0.009538114 0.005543615 -0.002850578 -0.003159478 -0.004962579 -0.004012675 -0.005536366 0.005439046 0.001860296 0.009726699 0.000178768 -0.003855267 0.001491197 -0.001031034 0.002671708 -0.003466454 -0.002090413 -0.002729608 -0.003360643 -0.002707818 -0.010690456 -0.004577002 0.001189768 -0.004095421 -0.001610770 -0.005518423 0.010635076 0.002041319 -0.000296969 -0.000286569 0.001317397 -0.000093026 -0.006065501 0.000128710 -0.001008318 0.002581128 0.004610529 0.000141386 0.004129980 0.006701996 -0.001206543 0.005104986 -0.000094245 0.000602608 0.003616497 -0.003236334 0.001117030 -0.007469039 -0.000874485 -0.002222958 0.002803035 0.001026831 -0.004350104 0.000320416 -0.002162056 0.004466331 -0.000963593 0.000922792 -0.004687734 -0.003462620 -0.001554864 0.003116384 -0.004376209 -0.001056425 -0.001902925 -0.000106443 0.000198372 0.000505387 0.001533831 0.000391170 -0.000401459 -0.000765572 -0.002195001 -0.000208890 -0.000578063 0.001072562 0.001295943 0.000678884 0.000929379 -0.002095419 -0.001191590 -0.001371084 -0.000126522 0.000147417 0.001419144 -0.001515829 0.001199854 0.001440833 0.001436865 0.000469174 -0.000191366 -0.000034299 -0.001751971 0.000658003 -0.000936975 -0.002035094 0.000801371 0.000341367 0.000960960 0.000463430 0.000698649 0.000217202 0.001273465 -0.000074159 0.001597337 0.000069442 0.000265150 -0.000784117 -0.001419847 -0.000113237 0.001256402 0.000601940 0.001102748 0.001360758 0.000832529 0.000455530 -0.000256756 0.000334538 -0.001322666 -0.001055309 -0.000545154 0.000975563 -0.001342735 -0.000162385 -0.000504025 0.016828719 0.003868019 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.71085325843 -1958.71085501420 -0.000001755772 -1958.71085501948 -0.000000005282 -1958.71085503381 -0.000000014324 -1958.71085503408 -0.000000000276 -1958.71085503428 -0.000000000196 -1958.71085503430 -0.000000000025 -1958.71085503467 -0.000000000369 -1958.71085503456 0.000000000109 -1958.71085503 9 1.952086993338e+03 -1.011215096920e+04 3.447630008180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323529404 LenY= 11322989914 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) PT141538.300S Sun Sep 8 00:27:10 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.368345 0.354324 -0.021968 -0.354252 -0.049347 -0.070268 -0.093170 -0.046263 -0.221904 -0.756008 -0.426078 0.059719 -0.635038 -0.433581 0.178239 0.233552 -0.302720 -0.339128 -0.111464 -0.062735 -0.206981 0.012272 -0.065796 -0.003961 -0.249854 -0.248841 0.201320 0.196367 0.163716 0.155660 0.165195 0.166600 0.171626 0.134945 0.239994 0.225835 0.211715 0.179369 0.151307 0.160321 0.155353 0.170399 0.164264 0.161330 0.160347 0.157244 -0.00000 -101.57212 -101.57002 -19.17507 -19.16813 -19.11720 -10.31261 -10.28757 -10.24181 -10.24039 -10.23520 -10.20392 -10.19960 -10.19859 -10.19470 -10.19386 -10.18113 -10.18107 -10.18002 -10.17969 -10.17841 -10.17630 -10.17446 -10.17416 -10.17300 -10.16069 -10.15781 -9.48669 -9.48475 -7.25141 -7.24960 -7.24152 -7.24103 -7.23937 -7.23910 -1.11890 -1.08480 -1.02740 -0.92363 -0.88962 -0.87205 -0.85935 -0.84288 -0.79242 -0.77132 -0.76528 -0.75677 -0.74173 -0.73496 -0.71349 -0.69133 -0.65910 -0.64194 -0.62118 -0.60972 -0.58974 -0.58607 -0.56593 -0.54928 -0.54471 -0.51599 -0.50430 -0.49928 -0.49653 -0.49285 -0.48781 -0.48145 -0.47568 -0.46552 -0.45429 -0.44812 -0.44048 -0.43672 -0.43541 -0.43061 -0.42295 -0.41457 -0.40765 -0.40472 -0.39868 -0.39095 -0.38469 -0.38221 -0.37750 -0.37077 -0.36811 -0.36185 -0.35981 -0.34958 -0.34588 -0.34440 -0.33673 -0.33461 -0.32201 -0.31690 -0.31325 -0.30040 -0.27857 -0.26732 -0.26047 -0.25489 -0.25356 -0.23063 -0.03106 -0.02601 -0.02191 -0.01679 -0.01221 -0.01037 -0.00091 0.00354 0.01245 0.01495 0.02093 0.02244 0.02730 0.03166 0.03584 0.03850 0.04166 0.04544 0.04753 0.05296 0.05820 0.05839 0.06429 0.06699 0.06903 0.07214 0.07670 0.08300 0.08370 0.08642 0.09212 0.09438 0.09546 0.10067 0.10270 0.10538 0.10877 0.11369 0.11381 0.12042 0.12168 0.12509 0.12710 0.12960 0.13097 0.13410 0.13522 0.13828 0.13867 0.14413 0.14479 0.14542 0.14873 0.15196 0.15524 0.15878 0.16345 0.16415 0.16731 0.17095 0.17219 0.17500 0.17996 0.18091 0.18287 0.18460 0.18802 0.18900 0.19258 0.19665 0.19981 0.20013 0.20285 0.20456 0.20717 0.20877 0.20898 0.21379 0.21570 0.21976 0.22261 0.22383 0.22686 0.22789 0.23015 0.23136 0.23444 0.23763 0.23865 0.24106 0.24245 0.24764 0.24846 0.25222 0.25525 0.25690 0.25934 0.26056 0.26183 0.26514 0.26553 0.26924 0.27324 0.27609 0.27763 0.27990 0.28134 0.28648 0.28779 0.29085 0.29437 0.29651 0.30017 0.30136 0.30435 0.30873 0.31173 0.31442 0.31602 0.32156 0.32389 0.32588 0.33041 0.33321 0.33433 0.33695 0.34076 0.34540 0.34743 0.34948 0.35291 0.35656 0.36066 0.36671 0.36694 0.37222 0.37444 0.38190 0.38252 0.38640 0.38782 0.40098 0.40423 0.40851 0.41245 0.41667 0.42851 0.43756 0.44454 0.44996 0.45668 0.46045 0.46867 0.47808 0.48419 0.48593 0.49053 0.49875 0.50521 0.50988 0.51449 0.51534 0.51923 0.52984 0.53380 0.53949 0.54568 0.55453 0.55710 0.56568 0.56916 0.57136 0.57616 0.58201 0.58803 0.58877 0.59105 0.59863 0.60098 0.60682 0.61359 0.62059 0.62334 0.62812 0.63131 0.63726 0.64271 0.64689 0.65498 0.65902 0.65992 0.66599 0.67154 0.67440 0.67597 0.67833 0.68409 0.68687 0.69278 0.69454 0.69609 0.70489 0.70675 0.70816 0.71126 0.71566 0.71750 0.72268 0.72404 0.73107 0.73296 0.73737 0.74179 0.74690 0.74983 0.75429 0.75892 0.76563 0.76867 0.77463 0.77507 0.77831 0.78727 0.78936 0.79751 0.79852 0.80691 0.81365 0.81619 0.82258 0.82303 0.83794 0.84261 0.85034 0.85177 0.85683 0.86747 0.87309 0.87476 0.88219 0.88578 0.88926 0.89511 0.90448 0.91102 0.91352 0.92097 0.93048 0.94161 0.94297 0.95073 0.95185 0.96571 0.97363 0.97496 0.98349 0.98669 0.99185 0.99885 1.00998 1.02367 1.02894 1.03721 1.04540 1.04983 1.05327 1.05676 1.05999 1.06383 1.07014 1.08047 1.08248 1.09441 1.10078 1.10883 1.11968 1.12101 1.12959 1.13163 1.14322 1.14603 1.15640 1.17290 1.17754 1.19018 1.19591 1.20207 1.20791 1.20929 1.23258 1.24149 1.25972 1.27824 1.28315 1.28943 1.30021 1.30626 1.31603 1.31890 1.34163 1.35241 1.35623 1.36429 1.39322 1.40320 1.41014 1.41753 1.44118 1.44856 1.46189 1.46631 1.47576 1.48534 1.48769 1.50298 1.50361 1.51044 1.52272 1.52687 1.53238 1.53944 1.54693 1.55159 1.56354 1.56871 1.57078 1.57470 1.57713 1.58350 1.58918 1.59867 1.60235 1.60435 1.61472 1.62148 1.62970 1.63646 1.64478 1.64838 1.66201 1.67260 1.68054 1.68373 1.68728 1.69584 1.70117 1.70860 1.71517 1.71858 1.72537 1.73182 1.73772 1.74448 1.75225 1.76211 1.76313 1.77412 1.77693 1.79021 1.79811 1.80800 1.81936 1.82518 1.84339 1.84456 1.85965 1.88036 1.88267 1.88822 1.89387 1.89992 1.91659 1.91787 1.92449 1.92859 1.93481 1.93866 1.94118 1.94734 1.95498 1.95868 1.96725 1.97179 1.97524 1.98463 1.99047 1.99893 2.01066 2.01507 2.02329 2.03070 2.03368 2.04034 2.04711 2.05434 2.07196 2.08363 2.09428 2.09933 2.11350 2.12472 2.12722 2.14185 2.15142 2.17213 2.18371 2.19456 2.21056 2.22682 2.23299 2.24322 2.25179 2.26791 2.27343 2.27919 2.29661 2.31197 2.32459 2.33390 2.33918 2.34267 2.36179 2.37876 2.39088 2.41461 2.42265 2.42988 2.43559 2.43987 2.45310 2.45885 2.46855 2.48486 2.49756 2.50221 2.51247 2.52721 2.53319 2.53598 2.54991 2.55434 2.56088 2.58385 2.59435 2.61663 2.62556 2.62959 2.64291 2.64521 2.65691 2.67136 2.67882 2.68811 2.69934 2.70253 2.72020 2.73211 2.73681 2.74214 2.74727 2.74901 2.75651 2.76134 2.76970 2.77308 2.77954 2.79198 2.79508 2.80599 2.81185 2.82015 2.82105 2.83267 2.83853 2.84525 2.85084 2.85722 2.86316 2.87413 2.87738 2.88700 2.90819 2.91176 2.92099 2.94194 2.94545 2.95280 2.95956 2.96760 2.97409 2.99303 3.00677 3.01599 3.02489 3.06660 3.07343 3.08340 3.09065 3.09810 3.11150 3.12268 3.13321 3.14438 3.15266 3.16143 3.17059 3.17704 3.20706 3.22844 3.24125 3.24643 3.27145 3.28300 3.29995 3.33052 3.34720 3.35749 3.36701 3.38008 3.40720 3.41509 3.45914 3.49613 3.54362 3.54760 3.56149 3.58726 3.60585 3.63407 3.64608 3.66235 3.68436 3.71834 3.72481 3.75070 3.80277 3.80926 3.82599 3.85000 3.86099 3.86734 3.97590 3.99520 4.03082 4.03638 4.08374 4.10037 4.12624 4.13590 4.15070 4.15911 4.17894 4.24597 4.25735 4.31618 4.35350 4.56846 4.57910 4.84007 4.86360 5.07419 5.11037 5.17384 5.22738 5.44627 5.46742 5.67592 5.88550 5.90599 9.79823 9.83958 23.56337 23.61470 23.64062 23.81071 23.86145 23.88032 23.90562 23.95437 23.95798 23.96467 23.98284 23.98544 23.99776 24.02963 24.07655 24.08294 24.09703 24.11074 24.19441 24.19527 24.21268 25.96372 26.02691 26.09606 26.23655 26.70351 26.72578 49.96072 49.99128 50.02787 215.79622 215.84237 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.421659 0.371392 -0.013186 -0.353249 -0.056697 -0.031136 -0.141292 -0.030464 -0.238366 -0.738346 -0.171139 0.055155 -0.929511 -0.351184 0.089196 0.287557 -0.286095 -0.238876 -0.199112 -0.181880 -0.181931 0.127142 -0.185243 -0.043215 -0.271937 -0.248510 0.203485 0.197439 0.164432 0.156843 0.166710 0.171218 0.169192 0.134338 0.256423 0.221035 0.220275 0.175759 0.154375 0.163527 0.157989 0.170671 0.170093 0.164086 0.162572 0.158805 -0.00000 -5.87691342e-02 1.75917246e+00 -7.27536863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1494 4.4714 -1.8492 4.8410 -176.9356 -155.2976 -169.0988 20.3546 5.8238 -0.2929 -9.8249 11.8131 -1.9882 20.3546 5.8238 -0.2929 27.3634 -6.4965 -4.7347 -22.2984 18.2995 22.9927 -13.2517 22.1989 -5.4196 -27.0395 -5752.9861 -4015.6723 -2404.0672 359.2418 106.3529 138.9590 44.6174 -37.8491 -23.2922 -1752.7161 -1392.7748 -1083.5982 -68.4561 68.8629 -3.9172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1958.710855 2.548E-9 4.571E-6 17.1515977,-16.6090108,-0.5425869,4.9468859,2.0096514,0.6856254 C01 [X(C21H20Cl2O3)] -1.1310734 -0.9345797 -1.2143662 0.000002679 0.000011359 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0563,2.0157,2.8246;-.1042,-.7561,2.7713;.2205,1.9109,-.4898;-.2762,4.0974,-.6351;1.9408,-2.7162,-.0219;-2.7166,1.4011,-1.2788;-2.6061,1.2821,.2122;-2.0646,2.5449,-.4837;-4.0842,1.7193,-1.8557;-1.8825,.5077,-2.1746;-1.7404,.2679,.8675;-.6389,2.9347,-.5468;-1.0726,.4754,1.9969;1.6306,2.2152,-.4874;2.4086,.9302,-.353;1.7709,-.3057,-.2719;3.8058,.9932,-.3031;2.5297,-1.4692,-.1519;4.5496,-.1773,-.1722;3.919,-1.4192,-.0983;.6792,-2.9311,-.5673;.4411,-2.7208,-1.925;-.3161,-3.4224,.2701;-.8215,-2.9989,-2.4427;-1.576,-3.7021,-.2604;-1.8337,-3.4876,-1.6141;-3.5146,1.4914,.7723;-2.6836,3.4253,-.3663;-4.6452,.7939,-2.0235;-4.6709,2.3546,-1.1873;-3.9857,2.2336,-2.8169;-2.4203,-.4272,-2.3566;-1.7162,.9932,-3.1413;-.9119,.2602,-1.7519;-1.6652,-.7181,.4191;1.8869,2.7317,-1.4165;1.8455,2.89,.3455;.6944,-.3655,-.2926;4.3074,1.9534,-.3647;5.6322,-.1268,-.1323;4.4849,-2.3381,-.0004;1.2336,-2.3379,-2.5571;-.0992,-3.5744,1.3199;-1.0134,-2.8326,-3.4969;-2.3563,-4.0816,.3901;-2.8155,-3.6997,-2.0221; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Permethrin-cis CONF148 octanol EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0563,2.0157,2.8246;-.1042,-.7561,2.7713;.2205,1.9109,-.4898;-.2762,4.0974,-.6351;1.9407,-2.7162,-.0219;-2.7166,1.4011,-1.2788;-2.6061,1.2821,.2122;-2.0646,2.5449,-.4837;-4.0842,1.7193,-1.8557;-1.8825,.5077,-2.1746;-1.7404,.2679,.8675;-.6389,2.9347,-.5468;-1.0726,.4754,1.9969;1.6306,2.2152,-.4874;2.4086,.9302,-.353;1.7709,-.3057,-.2719;3.8058,.9932,-.3031;2.5297,-1.4692,-.1519;4.5496,-.1773,-.1722;3.919,-1.4192,-.0983;.6792,-2.9311,-.5673;.4411,-2.7208,-1.925;-.3161,-3.4224,.2701;-.8215,-2.9989,-2.4427;-1.576,-3.7021,-.2604;-1.8337,-3.4876,-1.6141;-3.5146,1.4914,.7723;-2.6836,3.4253,-.3663;-4.6452,.7939,-2.0235;-4.6709,2.3546,-1.1873;-3.9857,2.2336,-2.8169;-2.4203,-.4272,-2.3566;-1.7162,.9932,-3.1412;-.9119,.2602,-1.7519;-1.6652,-.7181,.4191;1.8869,2.7317,-1.4165;1.8455,2.89,.3455;.6944,-.3655,-.2927;4.3074,1.9534,-.3647;5.6322,-.1268,-.1323;4.4849,-2.3381,-.0004;1.2336,-2.3379,-2.5571;-.0992,-3.5744,1.3199;-1.0134,-2.8326,-3.4969;-2.3563,-4.0816,.3901;-2.8155,-3.6997,-2.0221; Optimization Permethrin-cis CONF148 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7487 1.7475 1.3379 1.4426 1.2211 1.3852 1.3911 1.4998 1.538 1.5181 1.5154 1.5401 1.4857 1.0876 1.4794 1.0827 1.0951 1.0929 1.0946 1.0938 1.0944 1.0872 1.3284 1.0858 1.5082 1.0934 1.0932 1.393 1.3996 1.3942 1.0783 1.393 1.0851 1.3912 1.3948 1.0844 1.0836 1.3943 1.3904 1.3927 1.0837 1.3954 1.0827 1.3964 1.0843 1.3946 1.0844 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.8052 119.1963 117.438 120.0242 114.9923 120.7134 113.2521 122.3814 115.7919 123.6518 111.6309 113.012 125.6228 114.7345 125.0425 114.6251 109.9606 110.0377 111.9034 110.5545 108.0543 107.9731 108.1945 109.3689 110.1357 113.3101 107.8782 108.0062 107.9779 124.1456 118.5667 117.2618 122.747 114.5514 122.6999 113.9452 123.0004 123.0425 108.9416 109.1079 108.8804 110.9339 110.891 108.044 121.6665 118.6733 119.6595 119.7515 120.3347 119.9115 119.9085 119.9523 120.139 121.8671 116.9559 121.1179 120.7755 119.8248 119.3988 118.7836 119.6375 121.5789 120.8858 117.8807 121.1625 119.1238 119.7639 121.1104 119.2221 119.3517 121.4254 120.4249 119.4226 120.1525 120.3348 119.4549 120.209 119.7291 120.1066 120.1642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 2.1748 -177.3724 177.3373 -61.42 56.2855 27.7781 -154.9892 57.2776 -125.7533 141.7779 -3.3646 -2.6912 -147.8337 -138.3684 4.0488 3.2182 145.6355 -87.6063 32.5388 153.2147 -156.3608 -36.2157 84.4601 59.1883 179.3334 -59.9907 87.7434 -153.8652 -32.8047 159.6957 -81.9129 39.1477 -58.1063 60.2851 -178.6544 -2.3855 -143.6579 137.8953 -3.3771 144.5342 -37.3685 70.3468 -111.5558 -69.4588 108.6385 -45.659 134.7935 27.686 -151.8614 170.4522 -9.0952 -3.4306 177.8991 178.4492 -0.2211 0.8908 -178.8107 -119.2305 61.0681 120.7045 -58.9969 179.8284 -0.7191 -0.4731 178.9795 179.6629 -0.2232 -0.0446 -179.9308 177.7442 0.6255 -1.7107 -178.8294 0.4262 -179.9166 -179.6879 -0.0307 -177.5021 2.4704 -0.2473 179.7252 -0.2803 179.7478 -179.9389 0.0892 177.4261 -3.0721 0.557 -179.9412 -177.2907 3.048 -0.3304 -179.9917 -0.2875 179.7067 -179.7824 0.2118 -0.168 -179.7515 179.4859 -0.0975 -0.1998 179.8225 179.806 -0.1717 0.4303 -179.5919 -179.9893 -0.0116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00160 0.00221 0.00242 0.00320 0.00406 0.01268 0.01578 0.01714 0.01741 0.01746 0.01818 0.01845 0.01862 0.01972 0.02004 0.02030 0.02068 0.02231 0.02258 0.02276 0.02373 0.02420 0.02481 0.02570 0.02655 0.02767 0.02918 0.02973 0.03019 0.03060 0.03288 0.03755 0.04338 0.04419 0.04487 0.04560 0.04662 0.05713 0.05764 0.05848 0.06297 0.06648 0.07288 0.09126 0.10019 0.10631 0.10697 0.11048 0.11350 0.11386 0.11596 0.11787 0.11834 0.12125 0.12137 0.12321 0.12361 0.12426 0.12498 0.13743 0.14079 0.14706 0.15094 0.15493 0.15924 0.17203 0.17287 0.18091 0.18380 0.18845 0.19176 0.19304 0.19434 0.20063 0.20527 0.20620 0.21742 0.22011 0.23144 0.23441 0.24581 0.25621 0.26453 0.26733 0.28760 0.29165 0.29456 0.29846 0.31010 0.31780 0.32230 0.32776 0.32890 0.32909 0.32975 0.33179 0.33301 0.33578 0.33890 0.34068 0.34571 0.35230 0.35343 0.35426 0.35454 0.35494 0.35613 0.35639 0.35765 0.35879 0.35945 0.35984 0.36260 0.37007 0.38679 0.39167 0.40486 0.41009 0.42976 0.44805 0.45719 0.46228 0.46346 0.46510 0.48282 0.50014 0.50977 0.61804 0.62593 0.79054 1.14975 Angle between quadratic step and forces= 79.60 degrees. 1 2 0.00062989 0.00000056 0.00000011 0.00000001 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 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 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 3.30463 3.30231 2.52832 2.72606 2.30752 2.61771 2.62881 2.83422 2.90637 2.86876 2.86365 2.91038 2.80764 2.05530 2.79567 2.04593 2.06946 2.06529 2.06851 2.06692 2.06816 2.05449 2.51035 2.05187 2.85006 2.06625 2.06593 2.63247 2.64479 2.63467 2.03775 2.63239 2.05045 2.62901 2.63571 2.04928 2.04775 2.63492 2.62752 2.63184 2.04781 2.63684 2.04607 2.63879 2.04908 2.63540 2.04931 2.04880 2.05609 2.08037 2.04968 2.09482 2.00699 2.10685 1.97662 2.13596 2.02095 2.15813 1.94833 1.97243 2.19253 2.00249 2.18240 2.00058 1.91918 1.92052 1.95308 1.92954 1.88590 1.88449 1.88835 1.90885 1.92223 1.97763 1.88283 1.88506 1.88457 2.16675 2.06938 2.04660 2.14234 1.99930 2.14152 1.98872 2.14676 2.14750 1.90139 1.90429 1.90032 1.93616 1.93541 1.88572 2.12348 2.07124 2.08845 2.09006 2.10024 2.09285 2.09280 2.09356 2.09682 2.12698 2.04127 2.11391 2.10793 2.09134 2.08390 2.07317 2.08807 2.12195 2.10986 2.05741 2.11468 2.07910 2.09027 2.11378 2.08082 2.08308 2.11927 2.10181 2.08432 2.09706 2.10024 2.08488 2.09804 2.08967 2.09626 2.09726 0.03796 -3.09573 3.09512 -1.07198 0.98237 0.48482 -2.70507 0.99968 -2.19481 2.47449 -0.05872 -0.04697 -2.58018 -2.41499 0.07067 0.05617 2.54182 -1.52902 0.56791 2.67410 -2.72901 -0.63208 1.47411 1.03303 3.12996 -1.04704 1.53141 -2.68545 -0.57255 2.78722 -1.42965 0.68326 -1.01415 1.05217 -3.11811 -0.04163 -2.50730 2.40673 -0.05894 2.52260 -0.65220 1.22778 -1.94702 -1.21229 1.89610 -0.79690 2.35259 0.48321 -2.65048 2.97495 -0.15874 -0.05988 3.10492 3.11453 -0.00386 0.01555 -3.12083 -2.08096 1.06584 2.10669 -1.02969 3.13860 -0.01255 -0.00826 3.12378 3.13571 -0.00390 -0.00078 -3.14038 3.10222 0.01092 -0.02986 -3.12116 0.00744 -3.14014 -3.13614 -0.00054 -3.09800 0.04312 -0.00432 3.13680 -0.00489 3.13719 -3.14053 0.00156 3.09667 -0.05362 0.00972 -3.14057 -3.09431 0.05320 -0.00577 -3.14145 -0.00502 3.13647 -3.13780 0.00370 -0.00293 -3.13726 3.13262 -0.00170 -0.00349 3.13849 3.13821 -0.00300 0.00751 -3.13447 -3.14141 -0.00020 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 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-2.50727 2.40711 -0.05892 2.52253 -0.65221 1.22764 -1.94710 -1.21239 1.89606 -0.79782 2.35157 0.48222 -2.65157 2.97431 -0.15948 -0.05977 3.10511 3.11458 -0.00374 0.01602 -3.12044 -2.08044 1.06629 2.10719 -1.02927 3.13851 -0.01263 -0.00826 3.12378 3.13582 -0.00379 -0.00075 -3.14035 3.10213 0.01089 -0.02996 -3.12119 0.00741 -3.14015 -3.13617 -0.00055 -3.09790 0.04319 -0.00429 3.13681 -0.00489 3.13721 -3.14054 0.00156 3.09667 -0.05360 0.00974 -3.14053 -3.09431 0.05318 -0.00579 -3.14148 -0.00503 3.13649 -3.13782 0.00370 -0.00293 -3.13724 3.13264 -0.00167 -0.00349 3.13849 3.13818 -0.00302 0.00752 -3.13447 -3.14141 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003363 0.000630 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.885194e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2753.7880354243 46 46 46 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 -0.0624710789 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.931284 0.000000 3.553342 4.225237 0.000000 4.112309 5.932034 2.246904 0.000000 6.282990 3.978139 4.958627 7.191351 0.000000 4.469005 5.280227 3.083617 3.693166 6.342145 0.000000 3.124838 4.118545 2.979524 3.751234 6.059300 1.499803 0.000000 3.498759 5.033290 2.371406 2.373089 6.628327 1.537983 1.540106 0.000000 5.582233 6.586107 4.520291 4.652529 7.703067 1.518083 2.579196 2.577372 0.000000 5.286688 5.405670 3.038141 4.223297 5.444744 1.515380 2.611555 2.653767 2.533239 0.000000 2.711686 2.711095 2.896008 4.366539 4.821518 2.616026 1.485740 2.667459 3.875022 3.054871 0.000000 3.519265 4.991777 1.337930 1.221086 6.234022 2.684122 2.679002 1.479405 3.880821 3.175990 3.213376 0.000000 1.748735 1.747507 3.149026 4.547591 4.831328 3.780219 2.487523 3.379396 5.045812 4.249576 1.328418 3.564718 0.000000 4.269481 4.738928 1.442570 2.683295 4.963051 4.492972 4.394249 3.709850 5.897223 4.254920 4.122106 2.381529 4.062767 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3545,-1.3234,2.4079;-.3678,-.3324,2.8544;1.2181,-1.2304,-.9575;3.1876,-2.1452,-1.5344;-3.3728,.1634,.2952;2.682,1.4818,-1.0556;2.6231,1.0342,.3746;3.1811,.0733,-.6917;3.7704,2.4697,-1.4353;1.4019,1.6695,-1.8447;1.3381,.8162,1.0879;2.5476,-1.1986,-1.1039;1.1403,-.135,1.9938;.5344,-2.4581,-1.2837;-.9349,-2.2943,-.9858;-1.4526,-1.0979,-.4947;-1.7899,-3.3802,-1.2061;-2.8184,-.9893,-.2365;-3.1505,-3.2596,-.933;-3.6778,-2.0626,-.4486;-2.7551,1.3866,.0552;-2.5351,1.834,-1.247;-2.4242,2.1742,1.1522;-1.9628,3.0881,-1.4452;-1.8558,3.431,.9417;-1.6196,3.8892,-.3541;3.4097,1.4147,1.0223;4.258,-.0369,-.6805;3.4211,3.4944,-1.2703;4.6785,2.3223,-.8454;4.0299,2.3675,-2.4937;1.0295,2.6869,-1.6951;1.5953,1.5362,-2.9136;.6141,.9776,-1.5574;.5109,1.4896,.885;.6956,-2.6876,-2.3406;.9641,-3.2704,-.6915;-.8013,-.2597,-.3054;-1.3916,-4.3147,-1.5875;-3.8116,-4.1023,-1.103;-4.7346,-1.9531,-.2356;-2.8025,1.2017,-2.0854;-2.6076,1.7976,2.1506;-1.7851,3.4389,-2.4557;-1.5925,4.0468,1.7947;-1.1717,4.8635,-.5143; 0.2095610 0.1671680 0.1385241 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= 708 RedAO= T EigKep= 1.11D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 6.54D-07 NBFU= 705 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 732 732 732 732 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71085503445 -1958.71085503 1 1.952086992795e+03 -1.011215096968e+04 3.447630009201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323529404 LenY= 11322989914 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14192 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= 800000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.15D-14 1.00D-09 XBig12= 3.24D+02 6.89D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.15D-14 1.00D-09 XBig12= 5.11D+01 9.64D-01. 138 vectors produced by pass 2 Test12= 6.15D-14 1.00D-09 XBig12= 4.29D-01 4.32D-02. 138 vectors produced by pass 3 Test12= 6.15D-14 1.00D-09 XBig12= 1.53D-03 2.64D-03. 138 vectors produced by pass 4 Test12= 6.15D-14 1.00D-09 XBig12= 3.67D-06 1.41D-04. 127 vectors produced by pass 5 Test12= 6.15D-14 1.00D-09 XBig12= 7.24D-09 5.55D-06. 51 vectors produced by pass 6 Test12= 6.15D-14 1.00D-09 XBig12= 1.16D-11 2.38D-07. 3 vectors produced by pass 7 Test12= 6.15D-14 1.00D-09 XBig12= 1.56D-14 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 871 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.56 Bohr**3. 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26.72578 49.96072 49.99128 50.02787 215.79622 215.84237 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.421659 0.371392 -0.013186 -0.353249 -0.056697 -0.031136 -0.141292 -0.030464 -0.238366 -0.738346 -0.171139 0.055155 -0.929512 -0.351184 0.089196 0.287557 -0.286095 -0.238876 -0.199112 -0.181880 -0.181931 0.127142 -0.185243 -0.043215 -0.271937 -0.248510 0.203485 0.197439 0.164432 0.156843 0.166710 0.171218 0.169192 0.134338 0.256422 0.221035 0.220275 0.175759 0.154375 0.163527 0.157989 0.170671 0.170093 0.164086 0.162572 0.158805 -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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C 0.421659 0.371392 -0.013186 -0.353249 -0.056697 -0.031136 0.062193 0.166975 0.249618 -0.263596 0.085284 0.055155 -0.929512 0.090127 0.089196 0.463317 -0.131721 -0.238876 -0.035585 -0.023891 -0.181931 0.297813 -0.015150 0.120872 -0.109365 -0.089706 -0.00000 -5.87693017e-02 1.75917286e+00 -7.27536934e-01 3.70415025e+02 2.13166186e+01 4.25283838e+02 -2.66124078e+01 7.40838954e+00 3.33974612e+02 0.0003 0.0014 0.0014 1.1383 5.4348 6.4521 15.1535 28.1168 30.7555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7172 28.0513 30.7003 36.2695 49.4983 53.3632 59.7777 74.4655 83.0001 96.5131 116.8504 134.1736 171.4385 184.6712 202.3954 209.6220 217.3305 230.8007 245.8282 258.8007 267.6109 287.6538 313.8038 334.9182 343.2861 385.0360 399.0727 423.9562 436.1894 455.5912 463.6472 476.1760 490.6274 499.7464 553.7602 566.7179 582.6851 587.8065 624.7207 629.8797 634.6501 672.9414 703.9899 706.8926 720.1041 753.1506 782.7476 794.2194 797.5066 805.9544 843.9335 847.7007 870.1836 879.8313 895.3232 895.8645 923.5561 929.6798 968.3739 975.8459 986.1065 989.2421 989.6560 991.2557 1005.9220 1011.6149 1015.7116 1016.3212 1023.9089 1026.7416 1041.7135 1068.1220 1091.4872 1096.8380 1104.3924 1142.1205 1161.4124 1169.7166 1177.7810 1183.6561 1185.4981 1219.9961 1222.6352 1257.2825 1272.9657 1297.5419 1304.1972 1309.5391 1325.5666 1329.6049 1344.8683 1350.3975 1364.1056 1407.9430 1412.3773 1421.6117 1433.1693 1467.5193 1472.6591 1479.4672 1480.6664 1485.9071 1493.6995 1504.0189 1512.7010 1518.1513 1619.0814 1626.2891 1636.6627 1644.3616 1668.3670 1688.9038 3016.8186 3031.9668 3046.2081 3076.6065 3083.8253 3087.3153 3092.8911 3111.1974 3159.7650 3164.3015 3165.2047 3167.0983 3175.9696 3176.4598 3179.1812 3186.5465 3193.8647 3195.0158 3202.0632 3252.9958 5.7972 10.9952 5.7171 5.6182 9.6253 6.9290 5.0471 5.1331 8.3679 3.7460 3.6616 5.2522 2.1988 1.8370 3.1583 2.8139 4.2354 2.0197 5.2022 3.1330 2.6633 3.8374 4.9981 4.9765 6.8437 4.6134 3.4991 2.9415 4.5372 3.2172 3.2830 5.0949 3.8144 4.1583 3.7432 4.2429 7.4641 5.3516 5.3422 6.1825 5.3903 4.1891 2.2274 2.1744 4.0372 3.3352 1.6672 3.0571 2.0510 5.3101 2.0906 1.9698 2.7358 2.7721 1.3729 2.9201 1.3630 1.4779 2.4697 1.8058 1.7055 1.4084 1.4690 2.3198 1.3015 1.5993 6.0740 5.5793 2.2612 1.8485 2.0682 1.9409 1.6008 1.5009 1.6560 1.7722 2.4454 1.8150 1.1132 1.1504 1.1837 2.4249 2.9645 3.9626 1.0677 1.5755 1.9857 2.4817 2.2570 1.8609 1.9321 2.5683 1.4662 1.6509 1.3279 1.6066 1.6713 2.6315 1.0491 2.1481 1.0838 1.0948 1.0864 1.1471 2.2645 2.4615 6.0318 5.9525 6.1586 6.1104 8.8080 10.3203 1.0357 1.0424 1.0570 1.1021 1.1013 1.1082 1.1025 1.0867 1.0929 1.0880 1.0898 1.0865 1.0899 1.0889 1.0923 1.0936 1.0960 1.0962 1.0953 1.0882 0.0007 0.0051 0.0032 0.0044 0.0139 0.0116 0.0106 0.0168 0.0340 0.0206 0.0295 0.0557 0.0381 0.0369 0.0762 0.0728 0.1179 0.0634 0.1852 0.1236 0.1124 0.1871 0.2900 0.3289 0.4752 0.4030 0.3283 0.3115 0.5086 0.3934 0.4158 0.6806 0.5410 0.6119 0.6763 0.8029 1.4931 1.0894 1.2284 1.4452 1.2792 1.1177 0.6504 0.6402 1.2335 1.1146 0.6018 1.1362 0.7686 2.0322 0.8773 0.8340 1.2206 1.2643 0.6484 1.3808 0.6850 0.7526 1.3645 1.0132 0.9771 0.8120 0.8477 1.3430 0.7759 0.9643 3.6920 3.3954 1.3967 1.1481 1.3223 1.3047 1.1236 1.0638 1.1900 1.3620 1.9434 1.4632 0.9098 0.9497 0.9801 2.1264 2.6109 3.6906 1.0194 1.5628 1.9900 2.5075 2.3366 1.9383 2.0589 2.7594 1.6074 1.9282 1.5607 1.9130 2.0226 3.3391 1.3405 2.7703 1.3999 1.4242 1.4282 1.5289 3.0530 3.3426 9.3162 9.2756 9.7196 9.7345 14.4447 17.3441 5.5537 5.6460 5.7787 6.1466 6.1708 6.2233 6.2140 6.1975 6.4288 6.4184 6.4325 6.4212 6.4771 6.4734 6.5047 6.5425 6.5869 6.5929 6.6166 6.7848 0.3201 0.1005 0.1094 1.6510 2.2112 0.2644 1.2298 0.5335 1.3889 1.1411 1.9403 0.4706 1.9286 0.1114 1.4498 8.5232 1.9645 4.9182 6.5141 4.3800 2.3573 1.9380 1.6724 0.6082 3.9846 6.4029 1.3888 0.3504 6.7750 3.8970 8.6921 4.8635 28.6006 12.8925 6.9278 4.7961 1.3348 1.9774 2.1996 36.7683 2.0311 7.3215 63.2709 39.4542 15.7915 3.0203 105.4105 68.1748 63.7306 26.0994 16.1141 10.3701 13.2745 68.5512 10.5457 93.0509 20.2370 14.3165 91.2139 59.7212 53.0219 0.9014 0.9372 6.1891 1.4824 5.4197 1.3996 4.1232 31.0446 2.4531 18.6197 62.1622 140.9128 18.9072 7.4266 49.8746 16.7138 57.5749 3.3118 22.5452 39.4709 95.9827 308.0042 346.7084 4.9965 230.7641 100.2567 233.0924 5.5839 67.8265 1.4670 2.1970 26.4813 30.3090 18.5353 36.4029 8.5552 43.2735 0.9724 8.6144 4.5654 45.5441 28.4123 0.6552 180.8179 20.6443 255.5911 11.7176 23.2612 89.8295 53.2636 794.4513 44.7553 48.3422 19.3316 24.4941 50.0767 11.9222 40.2949 5.7116 6.6600 4.8476 21.9690 0.2702 11.5725 6.0481 18.5306 23.3206 7.4161 4.7229 2.1293 6.7931 0.05 0.13 0.06 0.02 0.08 -0.00 0.00 -0.04 0.02 0.01 -0.08 0.11 -0.02 -0.03 -0.03 -0.02 -0.05 -0.09 -0.01 0.02 -0.07 -0.00 -0.03 -0.02 -0.03 -0.06 -0.14 -0.02 -0.11 -0.10 -0.01 0.03 -0.06 0.00 -0.05 0.05 0.01 0.08 -0.00 0.00 -0.05 0.05 -0.01 -0.02 -0.03 -0.01 -0.03 0.00 -0.03 0.01 -0.13 -0.02 -0.01 -0.07 -0.04 0.03 -0.20 -0.03 0.02 -0.17 -0.00 -0.03 0.04 0.08 0.02 0.07 -0.08 -0.06 0.09 0.09 0.02 0.15 -0.07 -0.05 0.16 0.02 -0.01 0.19 -0.02 0.06 -0.08 -0.00 -0.02 -0.01 -0.03 -0.06 -0.19 -0.02 -0.03 -0.13 -0.03 -0.11 -0.13 -0.02 -0.10 -0.16 -0.02 -0.17 -0.09 -0.02 -0.09 -0.06 -0.03 0.00 -0.09 0.06 -0.12 0.08 -0.04 -0.03 0.12 0.00 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Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 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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 Permethrin-cis CONF148 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2753.7880354243 46 46 46 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 -0.0624710789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931284 0.000000 3.553342 4.225237 0.000000 4.112309 5.932034 2.246904 0.000000 6.282990 3.978139 4.958627 7.191351 0.000000 4.469005 5.280227 3.083617 3.693166 6.342145 0.000000 3.124838 4.118545 2.979524 3.751234 6.059300 1.499803 0.000000 3.498759 5.033290 2.371406 2.373089 6.628327 1.537983 1.540106 0.000000 5.582233 6.586107 4.520291 4.652529 7.703067 1.518083 2.579196 2.577372 0.000000 5.286688 5.405670 3.038141 4.223297 5.444744 1.515380 2.611555 2.653767 2.533239 0.000000 2.711686 2.711095 2.896008 4.366539 4.821518 2.616026 1.485740 2.667459 3.875022 3.054871 0.000000 3.519265 4.991777 1.337930 1.221086 6.234022 2.684122 2.679002 1.479405 3.880821 3.175990 3.213376 0.000000 1.748735 1.747507 3.149026 4.547591 4.831328 3.780219 2.487523 3.379396 5.045812 4.249576 1.328418 3.564718 0.000000 4.269481 4.738928 1.442570 2.683295 4.963051 4.492972 4.394249 3.709850 5.897223 4.254920 4.122106 2.381529 4.062767 0.000000 4.824981 4.349548 2.401686 4.161549 3.691158 5.229332 5.058643 4.757447 6.710985 4.680859 4.375208 3.652756 4.224579 1.508188 0.000000 4.792735 3.602761 2.713733 4.869224 2.429393 4.905551 4.681183 4.783453 6.394661 4.198750 3.735881 4.047578 3.720606 2.533992 1.393044 0.000000 5.870986 5.272624 3.705611 5.138968 4.161377 6.607558 6.439057 6.074699 8.074068 6.007946 5.714674 4.856368 5.418216 2.501797 1.399560 2.414308 0.000000 5.819219 3.998867 4.107444 6.252406 1.385232 6.085356 5.837656 6.109806 7.537456 5.240890 4.721289 5.439664 4.623295 3.807311 2.410804 1.394209 2.777494 0.000000 6.724309 5.536900 4.816928 6.463414 3.643457 7.517560 7.313127 7.159267 8.998615 6.771390 6.390943 6.061827 6.061351 3.787403 2.417316 2.783476 1.393001 2.397800 0.000000 6.715285 4.986011 4.992091 6.951217 2.366753 7.306010 7.068913 7.187821 8.774373 6.456090 5.983968 6.319125 5.735381 4.312396 2.804563 2.425718 2.423648 1.391213 1.394758 0.000000 6.244015 4.060807 4.864227 7.093387 1.391105 5.550250 5.399227 6.125441 6.780588 4.579403 4.259887 6.012090 4.609515 5.234101 4.236268 2.858620 5.024461 2.394584 4.766502 3.605822 0.000000 6.872778 5.119751 4.853918 6.976050 2.422961 5.232439 5.465895 6.006879 6.340183 3.985537 4.635639 5.920329 5.280880 5.276887 4.435280 3.214606 5.267361 3.012059 5.140194 4.138416 1.394341 0.000000 6.053614 3.661913 5.413748 7.574111 2.382742 5.605985 5.232534 6.263617 6.719707 4.886254 4.000439 6.417480 4.329707 6.012145 5.172707 3.789876 6.067624 3.477325 5.865288 4.699434 1.390424 2.425678 0.000000 7.276439 5.721054 5.385682 7.343146 3.683838 4.930125 5.344209 6.009681 5.766416 3.673378 4.740685 6.231828 5.643064 6.084664 5.498940 4.322801 6.475085 4.338041 6.478124 5.519434 2.402929 1.392708 2.791820 0.000000 6.517738 4.476158 5.897890 7.915872 3.660132 5.327328 5.111424 6.269974 6.182840 4.634661 4.130361 6.708748 4.774943 6.734109 6.110920 4.768385 7.142224 4.674883 7.067909 5.952557 2.403045 2.793272 1.395355 2.413760 0.000000 7.112917 5.448283 5.884499 7.804875 4.168536 4.979122 5.165518 6.141813 5.677637 4.034713 4.502340 6.619146 5.415186 6.767049 6.253332 4.991921 7.321205 5.025059 7.333756 6.298347 2.778517 2.420585 2.420234 1.396390 1.394596 0.000000 3.245064 4.547308 3.964817 4.388520 6.935100 2.202681 1.087616 2.188553 2.698610 3.509345 2.157251 3.477514 2.914753 5.346389 6.055178 5.679484 7.415764 6.793571 8.289069 8.030405 6.240243 6.376916 5.884507 6.144242 5.638852 5.771562 0.000000 3.849223 5.829341 3.277606 2.513929 7.695535 2.220573 2.221175 1.082657 2.662752 3.524806 3.518631 2.110530 4.108782 4.482357 5.670643 5.811362 6.930529 7.154032 8.083103 8.193575 7.193888 7.068762 7.273235 7.003507 7.213658 7.075837 2.393022 0.000000 6.154481 6.783309 5.222571 5.650570 7.726766 2.154782 3.065127 3.478017 1.095109 2.781607 4.131901 4.776461 5.387904 6.615565 7.250206 6.741235 8.626689 7.752682 9.429553 9.052612 6.659264 6.183337 6.463661 5.402045 5.722113 5.138489 3.095340 3.676722 0.000000 5.410699 6.797147 4.960758 4.759788 8.413387 2.176433 2.715201 2.706315 1.092905 3.487235 4.142967 4.123585 5.159353 6.341763 7.269374 7.029356 8.630752 8.218365 9.615568 9.445252 7.546262 7.241264 7.379779 6.712196 6.864436 6.508709 2.433521 2.402005 1.770749 0.000000 6.360459 7.431818 4.817853 4.689797 8.211933 2.160922 3.461822 3.038330 1.094606 2.795485 4.741329 4.104387 5.894984 6.080256 6.975425 6.787021 8.280424 7.953810 9.255221 9.122350 7.314101 6.703595 7.415221 6.126281 6.897437 6.229804 3.695258 3.020103 1.771214 1.771914 0.000000 5.888377 5.636232 3.990658 5.294562 5.450631 2.142921 3.091097 3.530909 2.761705 1.093769 3.367499 4.213222 4.645857 5.185174 5.401404 4.682634 6.708122 5.518051 7.308516 6.802233 4.367830 3.692499 4.505332 3.029399 3.978875 3.203359 3.829881 4.344204 2.559743 3.764373 3.121262 0.000000 6.088705 6.373085 3.409261 4.241485 6.071506 2.153134 3.481532 3.097047 2.790640 1.094426 4.073916 3.414839 5.204155 4.442631 4.979152 4.698931 6.208637 5.746881 7.031771 6.843510 5.269046 4.463935 5.752782 4.150309 5.510377 4.735346 4.335686 3.814655 3.141413 3.794949 2.606652 1.768919 0.000000 4.903789 4.705806 2.366409 4.046587 4.471028 2.186828 2.787871 2.855959 3.493315 1.087188 2.747356 2.946120 3.758456 3.447497 3.664905 3.115816 4.989306 4.170800 5.702247 5.375154 3.757594 3.278279 4.243251 3.332780 4.285510 3.862008 3.829007 3.882837 3.781041 4.339925 3.804802 1.764506 1.764720 0.000000 3.692031 2.823200 3.360571 5.121484 4.146006 2.911976 2.220182 3.409061 4.119213 2.877049 1.085801 3.915317 2.065202 4.504259 4.461874 3.529047 5.777704 4.299635 6.266237 5.651695 3.371363 3.733851 3.025707 3.755517 3.061635 3.439849 2.902968 4.338417 4.139293 4.588765 4.956786 2.891264 3.950637 2.497619 0.000000 5.211652 5.802263 2.075869 2.674780 5.623797 4.793824 4.994008 4.064339 6.072191 4.441741 4.944091 2.678958 5.049790 1.093414 2.156058 3.247925 2.818568 4.433884 4.135324 4.805867 5.852014 5.663734 6.750535 6.420883 7.397356 7.249880 5.958585 4.740624 6.840429 6.572569 6.057720 5.423460 4.356468 3.748798 5.280847 0.000000 3.915419 4.793737 2.072884 2.630712 5.619026 5.066264 4.734884 4.011867 6.432477 5.091575 4.472879 2.640097 4.131902 1.093241 2.155390 3.255620 2.803860 4.440469 4.121753 4.802615 6.006499 6.213521 6.672629 7.040304 7.451776 7.619051 5.555961 4.615830 7.220440 6.715575 6.665867 6.041662 5.332938 4.349451 5.034726 1.769534 0.000000 4.295648 3.190303 2.333526 4.580017 2.674398 3.965902 3.723299 4.014834 5.442911 3.308325 2.770524 3.568451 3.011894 2.752175 2.149582 1.078330 3.395117 2.146161 3.861665 3.397873 2.580264 2.876792 3.268379 3.722332 4.035925 4.229093 4.722104 5.078069 5.731696 6.081622 5.918700 3.737020 3.971346 2.258635 2.489713 3.503899 3.511456 0.000000 6.240558 6.052948 4.089012 5.067428 5.246276 7.104659 6.969875 6.400456 8.526235 6.609126 6.398075 5.045944 6.058522 2.692356 2.156969 3.397888 1.085053 3.862541 2.153049 3.405259 6.087896 6.263394 7.118876 7.426209 8.161452 8.299266 7.917687 7.144286 9.178512 9.024791 8.652548 7.409213 6.701788 5.659675 6.589579 2.751513 2.728123 4.293683 0.000000 7.620320 6.460121 5.793617 7.280455 4.510383 8.564467 8.364943 8.154821 10.039239 7.813063 7.450551 6.990756 7.060428 4.650136 3.399629 3.867908 2.149199 3.380469 1.084433 2.146227 5.708309 6.073650 6.812101 7.432137 8.047153 8.320414 9.332761 9.045694 10.490432 10.650032 10.260684 8.359420 8.019089 6.752611 7.341973 4.883367 4.865030 4.946083 2.477151 0.000000 7.592142 5.589687 6.039687 8.030272 2.572159 8.214410 7.964455 8.183634 9.660957 7.305433 6.804324 7.372494 6.541386 5.395973 3.888038 3.401454 3.413195 2.144925 2.168531 1.083620 3.893099 4.494731 4.929358 5.878741 6.217928 6.621913 8.902451 9.205295 9.862119 10.356538 10.029141 7.542202 7.708124 6.240550 6.373623 5.870024 5.866743 4.282967 4.310534 2.494646 0.000000 7.291149 5.716968 4.832430 6.883776 2.659077 5.587341 5.959619 6.246488 6.725518 4.237215 5.230997 5.945430 5.828581 5.017199 4.113314 3.104980 4.774180 2.866993 4.620848 3.755136 2.149113 1.083656 3.401617 2.161837 3.876832 3.408712 6.949392 7.304721 6.682363 7.665445 6.943166 4.128233 4.487604 3.464397 4.459220 5.237206 6.010853 3.051056 5.715740 5.487778 4.136140 0.000000 5.867718 3.170073 5.784961 7.918957 2.588148 6.193540 5.576523 6.675429 7.347703 5.661778 4.202591 6.793023 4.219786 6.307049 5.420259 4.088523 6.224692 3.675549 5.947992 4.775199 2.140433 3.398527 1.082735 3.874358 2.166738 3.409485 6.134125 7.649718 7.136351 7.895556 8.121064 5.367425 6.586337 4.980120 3.379652 7.155371 6.820573 3.677980 7.267250 6.844258 4.928065 4.282177 0.000000 7.966798 6.665475 5.750291 7.533783 4.562513 5.073984 5.764135 6.253128 5.730944 3.696127 5.402769 6.488864 6.413151 6.444247 5.979377 4.953629 6.932648 5.059799 7.003705 6.154399 3.384867 2.144555 3.876140 1.084327 3.398150 2.155641 6.571067 7.193863 5.339746 6.754145 5.913007 3.010953 3.906031 3.552610 4.497912 6.610649 7.462245 4.389831 7.811960 7.924963 6.534625 2.485352 4.958638 0.000000 6.692827 4.669087 6.582034 8.501326 4.527542 5.742357 5.372447 6.690133 6.455966 5.278573 4.418701 7.283926 4.999544 7.504316 6.955123 5.632878 8.012819 5.566985 7.953063 6.834180 3.384448 3.877712 2.147379 3.398926 1.084449 2.154726 5.704866 7.551919 5.902126 7.019226 7.267829 4.571934 6.215564 5.052307 3.433821 8.227275 8.139984 4.856151 9.021907 8.929077 7.070645 4.961245 2.493228 4.297928 0.000000 7.697468 6.244339 6.560744 8.316576 5.252652 5.155596 5.463890 6.474910 5.568000 4.312245 5.024638 7.136471 6.051543 7.557052 7.177237 5.968054 8.295770 6.086390 8.371072 7.365814 3.862686 3.401957 3.402649 2.155031 2.154027 1.084178 5.936665 7.315979 4.851811 6.386941 6.099578 3.313163 4.948128 4.402002 4.021484 7.990060 8.411520 5.140761 9.243345 9.364820 7.696575 4.305377 4.308490 2.484887 2.485021 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3545,-1.3234,2.4079;-.3678,-.3324,2.8544;1.2181,-1.2304,-.9575;3.1876,-2.1452,-1.5344;-3.3728,.1634,.2952;2.682,1.4818,-1.0556;2.6231,1.0342,.3746;3.1811,.0733,-.6917;3.7704,2.4697,-1.4353;1.4019,1.6695,-1.8447;1.3381,.8162,1.0879;2.5476,-1.1986,-1.1039;1.1403,-.135,1.9938;.5344,-2.4581,-1.2837;-.9349,-2.2943,-.9858;-1.4526,-1.0979,-.4947;-1.7899,-3.3802,-1.2061;-2.8184,-.9893,-.2365;-3.1505,-3.2596,-.933;-3.6778,-2.0626,-.4486;-2.7551,1.3866,.0552;-2.5351,1.834,-1.247;-2.4242,2.1742,1.1522;-1.9628,3.0881,-1.4452;-1.8558,3.431,.9417;-1.6196,3.8892,-.3541;3.4097,1.4147,1.0223;4.258,-.0369,-.6805;3.4211,3.4944,-1.2703;4.6785,2.3223,-.8454;4.0299,2.3675,-2.4937;1.0295,2.6869,-1.6951;1.5953,1.5362,-2.9136;.6141,.9776,-1.5574;.5109,1.4896,.885;.6956,-2.6876,-2.3406;.9641,-3.2704,-.6915;-.8013,-.2597,-.3054;-1.3916,-4.3147,-1.5875;-3.8116,-4.1023,-1.103;-4.7346,-1.9531,-.2356;-2.8025,1.2017,-2.0854;-2.6076,1.7976,2.1506;-1.7851,3.4389,-2.4557;-1.5925,4.0468,1.7947;-1.1717,4.8635,-.5143; 0.2095610 0.1671680 0.1385241 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= 708 RedAO= T EigKep= 1.11D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 6.54D-07 NBFU= 705 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 732 732 732 732 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71085503451 -1958.71085503457 -0.000000000064 -1958.71085503 2 1.952086993142e+03 -1.011215097056e+04 3.447630009735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323529404 LenY= 11322989914 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. PT910.800S Sun Sep 8 03:03:23 2024 -101.57212 -101.57002 -19.17507 -19.16813 -19.11720 -10.31261 -10.28757 -10.24181 -10.24039 -10.23520 -10.20392 -10.19960 -10.19859 -10.19470 -10.19386 -10.18113 -10.18107 -10.18002 -10.17969 -10.17841 -10.17630 -10.17446 -10.17416 -10.17300 -10.16069 -10.15781 -9.48669 -9.48475 -7.25141 -7.24960 -7.24152 -7.24103 -7.23937 -7.23910 -1.11890 -1.08480 -1.02740 -0.92363 -0.88962 -0.87205 -0.85935 -0.84288 -0.79242 -0.77132 -0.76528 -0.75677 -0.74173 -0.73496 -0.71349 -0.69133 -0.65910 -0.64194 -0.62118 -0.60972 -0.58974 -0.58607 -0.56593 -0.54928 -0.54471 -0.51599 -0.50430 -0.49928 -0.49653 -0.49285 -0.48781 -0.48145 -0.47568 -0.46552 -0.45429 -0.44812 -0.44048 -0.43672 -0.43541 -0.43061 -0.42295 -0.41457 -0.40765 -0.40472 -0.39868 -0.39095 -0.38469 -0.38221 -0.37750 -0.37077 -0.36811 -0.36185 -0.35981 -0.34958 -0.34588 -0.34440 -0.33673 -0.33461 -0.32201 -0.31690 -0.31325 -0.30040 -0.27857 -0.26732 -0.26047 -0.25489 -0.25356 -0.23063 -0.03106 -0.02601 -0.02191 -0.01679 -0.01221 -0.01037 -0.00091 0.00354 0.01245 0.01495 0.02093 0.02244 0.02730 0.03166 0.03584 0.03850 0.04166 0.04544 0.04753 0.05296 0.05820 0.05839 0.06429 0.06699 0.06903 0.07214 0.07670 0.08300 0.08370 0.08642 0.09212 0.09438 0.09546 0.10067 0.10270 0.10538 0.10877 0.11369 0.11381 0.12042 0.12168 0.12509 0.12710 0.12960 0.13097 0.13410 0.13522 0.13828 0.13867 0.14413 0.14479 0.14542 0.14873 0.15196 0.15524 0.15878 0.16345 0.16415 0.16731 0.17095 0.17219 0.17500 0.17996 0.18091 0.18287 0.18460 0.18802 0.18900 0.19258 0.19665 0.19981 0.20013 0.20285 0.20456 0.20717 0.20877 0.20898 0.21379 0.21570 0.21976 0.22261 0.22383 0.22686 0.22789 0.23015 0.23136 0.23444 0.23763 0.23865 0.24106 0.24245 0.24764 0.24846 0.25222 0.25525 0.25690 0.25934 0.26056 0.26183 0.26514 0.26553 0.26924 0.27324 0.27609 0.27763 0.27990 0.28134 0.28648 0.28779 0.29085 0.29437 0.29651 0.30017 0.30136 0.30435 0.30873 0.31173 0.31442 0.31602 0.32156 0.32389 0.32588 0.33041 0.33321 0.33433 0.33695 0.34076 0.34540 0.34743 0.34948 0.35291 0.35656 0.36066 0.36671 0.36694 0.37222 0.37444 0.38190 0.38252 0.38640 0.38782 0.40098 0.40423 0.40851 0.41245 0.41667 0.42851 0.43756 0.44454 0.44996 0.45668 0.46045 0.46867 0.47808 0.48419 0.48593 0.49053 0.49875 0.50521 0.50988 0.51449 0.51534 0.51923 0.52984 0.53380 0.53949 0.54568 0.55453 0.55710 0.56568 0.56916 0.57136 0.57616 0.58201 0.58803 0.58877 0.59105 0.59863 0.60098 0.60682 0.61359 0.62059 0.62334 0.62812 0.63131 0.63726 0.64271 0.64689 0.65498 0.65902 0.65992 0.66599 0.67154 0.67440 0.67597 0.67833 0.68409 0.68687 0.69278 0.69454 0.69609 0.70489 0.70675 0.70816 0.71126 0.71566 0.71750 0.72268 0.72404 0.73107 0.73296 0.73737 0.74179 0.74690 0.74983 0.75429 0.75892 0.76563 0.76867 0.77463 0.77507 0.77831 0.78727 0.78936 0.79751 0.79852 0.80691 0.81365 0.81619 0.82258 0.82303 0.83794 0.84261 0.85034 0.85177 0.85683 0.86747 0.87309 0.87476 0.88219 0.88578 0.88926 0.89511 0.90448 0.91102 0.91352 0.92097 0.93048 0.94161 0.94297 0.95073 0.95185 0.96571 0.97363 0.97496 0.98349 0.98669 0.99185 0.99885 1.00998 1.02367 1.02894 1.03721 1.04540 1.04983 1.05327 1.05676 1.05999 1.06383 1.07014 1.08047 1.08248 1.09441 1.10078 1.10883 1.11968 1.12101 1.12959 1.13163 1.14322 1.14603 1.15640 1.17290 1.17754 1.19018 1.19591 1.20207 1.20791 1.20929 1.23258 1.24149 1.25972 1.27824 1.28315 1.28943 1.30021 1.30626 1.31603 1.31890 1.34163 1.35241 1.35623 1.36429 1.39322 1.40320 1.41014 1.41753 1.44118 1.44856 1.46189 1.46631 1.47576 1.48534 1.48769 1.50298 1.50361 1.51044 1.52272 1.52687 1.53238 1.53944 1.54693 1.55159 1.56354 1.56871 1.57078 1.57470 1.57713 1.58350 1.58918 1.59867 1.60235 1.60435 1.61472 1.62148 1.62970 1.63646 1.64478 1.64838 1.66201 1.67260 1.68054 1.68373 1.68728 1.69584 1.70117 1.70860 1.71517 1.71858 1.72537 1.73182 1.73772 1.74448 1.75225 1.76211 1.76313 1.77412 1.77693 1.79021 1.79811 1.80800 1.81936 1.82518 1.84339 1.84456 1.85965 1.88036 1.88267 1.88822 1.89387 1.89992 1.91659 1.91787 1.92449 1.92859 1.93481 1.93866 1.94118 1.94734 1.95498 1.95868 1.96725 1.97179 1.97524 1.98463 1.99047 1.99893 2.01066 2.01507 2.02329 2.03070 2.03368 2.04034 2.04711 2.05434 2.07196 2.08363 2.09428 2.09933 2.11350 2.12472 2.12722 2.14185 2.15142 2.17213 2.18371 2.19456 2.21056 2.22682 2.23299 2.24322 2.25179 2.26791 2.27343 2.27919 2.29661 2.31197 2.32459 2.33390 2.33918 2.34267 2.36179 2.37876 2.39088 2.41461 2.42265 2.42988 2.43559 2.43987 2.45310 2.45885 2.46855 2.48486 2.49756 2.50221 2.51247 2.52721 2.53319 2.53598 2.54991 2.55434 2.56088 2.58385 2.59435 2.61663 2.62556 2.62959 2.64291 2.64521 2.65691 2.67136 2.67882 2.68811 2.69934 2.70253 2.72020 2.73211 2.73681 2.74214 2.74727 2.74901 2.75651 2.76134 2.76970 2.77308 2.77954 2.79198 2.79508 2.80599 2.81185 2.82015 2.82105 2.83267 2.83853 2.84525 2.85084 2.85722 2.86316 2.87413 2.87738 2.88700 2.90819 2.91176 2.92099 2.94194 2.94545 2.95280 2.95956 2.96760 2.97409 2.99303 3.00677 3.01599 3.02489 3.06660 3.07343 3.08340 3.09065 3.09810 3.11150 3.12268 3.13321 3.14438 3.15266 3.16143 3.17059 3.17704 3.20706 3.22844 3.24125 3.24643 3.27145 3.28300 3.29995 3.33052 3.34720 3.35749 3.36701 3.38008 3.40720 3.41509 3.45914 3.49613 3.54362 3.54760 3.56149 3.58726 3.60585 3.63407 3.64608 3.66235 3.68436 3.71834 3.72481 3.75070 3.80277 3.80926 3.82599 3.85000 3.86099 3.86734 3.97590 3.99520 4.03082 4.03638 4.08374 4.10037 4.12624 4.13590 4.15070 4.15911 4.17894 4.24597 4.25735 4.31618 4.35350 4.56846 4.57910 4.84007 4.86360 5.07419 5.11037 5.17384 5.22738 5.44627 5.46742 5.67592 5.88550 5.90599 9.79823 9.83958 23.56337 23.61470 23.64062 23.81071 23.86145 23.88032 23.90562 23.95437 23.95798 23.96467 23.98284 23.98544 23.99776 24.02963 24.07655 24.08294 24.09703 24.11074 24.19441 24.19527 24.21268 25.96372 26.02691 26.09606 26.23655 26.70351 26.72578 49.96072 49.99128 50.02787 215.79622 215.84237 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.421659 0.371392 -0.013186 -0.353249 -0.056697 -0.031136 -0.141292 -0.030464 -0.238366 -0.738346 -0.171139 0.055155 -0.929511 -0.351184 0.089196 0.287557 -0.286095 -0.238876 -0.199112 -0.181880 -0.181931 0.127142 -0.185243 -0.043215 -0.271937 -0.248510 0.203485 0.197439 0.164432 0.156843 0.166710 0.171218 0.169192 0.134338 0.256423 0.221035 0.220275 0.175759 0.154375 0.163527 0.157989 0.170671 0.170093 0.164086 0.162572 0.158805 -0.00000 -0.1494 4.4714 -1.8492 4.8410 -176.9356 -155.2976 -169.0988 20.3546 5.8238 -0.2929 -9.8249 11.8131 -1.9882 20.3546 5.8238 -0.2929 27.3634 -6.4965 -4.7347 -22.2984 18.2995 22.9927 -13.2517 22.1989 -5.4196 -27.0395 -5752.9861 -4015.6723 -2404.0672 359.2418 106.3529 138.9590 44.6173 -37.8491 -23.2922 -1752.7162 -1392.7748 -1083.5982 -68.4561 68.8629 -3.9172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Permethrin-cis CONF148 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.710855 RMSD=2.799e-09 Dipole=-1.1310734,-0.9345798,-1.2143663 Quadrupole=17.1515976,-16.6090109,-0.5425866,4.946885,2.0096514,0.6856256 PG=C01 [X(C21H20Cl2O3)] 0 -1.056278509 2.0157422345 2.8245927582 0 -0.1042395524 -0.7561171485 2.7712652945 0 0.2205017955 1.9108575617 -0.4897801453 0 -0.2761796566 4.0973545316 -0.6350926761 0 1.9407502031 -2.7162138627 -0.021873647 0 -2.7165602206 1.4011205154 -1.278784667 0 -2.6060671153 1.2821332952 0.2122019994 0 -2.0645763748 2.54485203 -0.4836837209 0 -4.0842219137 1.7193331268 -1.8556878188 0 -1.8825219156 0.5076812458 -2.1746213884 0 -1.7404397444 0.2678907902 0.8675079358 0 -0.6388641812 2.934719587 -0.5468270728 0 -1.072558442 0.4753606214 1.9969261617 0 1.6305975294 2.2152117109 -0.487412553 0 2.408570569 0.9301786329 -0.3529558215 0 1.7709085628 -0.3056964975 -0.2718955939 0 3.8058254508 0.9931575147 -0.3031439041 0 2.5296871785 -1.4691724523 -0.1519041816 0 4.5496334274 -0.1773318423 -0.1721579115 0 3.9189681822 -1.4191678383 -0.0983108301 0 0.6791920902 -2.9310742677 -0.5672896544 0 0.4410919089 -2.7207853184 -1.9249616461 0 -0.3161418542 -3.4223650879 0.2701004173 0 -0.821520422 -2.9988975192 -2.442744561 0 -1.5760296921 -3.7020718359 -0.2604300452 0 -1.8336816318 -3.4876130493 -1.6141364844 0 -3.514614268 1.491395471 0.7722553202 0 -2.6836373968 3.425260519 -0.3662508175 0 -4.6452317835 0.7939349439 -2.0235242872 0 -4.6708830386 2.354596703 -1.1873242008 0 -3.9856835395 2.2336347779 -2.8169094997 0 -2.4203255529 -0.4271953002 -2.3565674679 0 -1.7161598476 0.9931915969 -3.1412500841 0 -0.9119109565 0.2602477285 -1.7519284458 0 -1.6651579466 -0.7181369232 0.4191276106 0 1.8868592458 2.7316532083 -1.416483496 0 1.8454706827 2.8899827197 0.3454670586 0 0.6944391902 -0.3655134586 -0.2926497186 0 4.3073800899 1.9533599771 -0.3647399467 0 5.6321582571 -0.1268389308 -0.1323385911 0 4.4848719536 -2.3380784247 -0.0003870406 0 1.2336084987 -2.3379139486 -2.5571309674 0 -0.0992308645 -3.5744417853 1.3199273584 0 -1.0134003456 -2.8326029354 -3.4969239226 0 -2.3563144784 -4.0815560153 0.3900912628 0 -2.8155477425 -3.6996517506 -2.0220826986 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0563,2.0157,2.8246;-.1042,-.7561,2.7713;.2205,1.9109,-.4898;-.2762,4.0974,-.6351;1.9407,-2.7162,-.0219;-2.7166,1.4011,-1.2788;-2.6061,1.2821,.2122;-2.0646,2.5449,-.4837;-4.0842,1.7193,-1.8557;-1.8825,.5077,-2.1746;-1.7404,.2679,.8675;-.6389,2.9347,-.5468;-1.0726,.4754,1.9969;1.6306,2.2152,-.4874;2.4086,.9302,-.353;1.7709,-.3057,-.2719;3.8058,.9932,-.3031;2.5297,-1.4692,-.1519;4.5496,-.1773,-.1722;3.919,-1.4192,-.0983;.6792,-2.9311,-.5673;.4411,-2.7208,-1.925;-.3161,-3.4224,.2701;-.8215,-2.9989,-2.4427;-1.576,-3.7021,-.2604;-1.8337,-3.4876,-1.6141;-3.5146,1.4914,.7723;-2.6836,3.4253,-.3663;-4.6452,.7939,-2.0235;-4.6709,2.3546,-1.1873;-3.9857,2.2336,-2.8169;-2.4203,-.4272,-2.3566;-1.7162,.9932,-3.1412;-.9119,.2602,-1.7519;-1.6652,-.7181,.4191;1.8869,2.7317,-1.4165;1.8455,2.89,.3455;.6944,-.3655,-.2927;4.3074,1.9534,-.3647;5.6322,-.1268,-.1323;4.4849,-2.3381,-.0004;1.2336,-2.3379,-2.5571;-.0992,-3.5744,1.3199;-1.0134,-2.8326,-3.4969;-2.3563,-4.0816,.3901;-2.8155,-3.6997,-2.0221; 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 Permethrin-cis CONF148 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2753.7880354243 46 46 46 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 -0.0624710789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931284 0.000000 3.553342 4.225237 0.000000 4.112309 5.932034 2.246904 0.000000 6.282990 3.978139 4.958627 7.191351 0.000000 4.469005 5.280227 3.083617 3.693166 6.342145 0.000000 3.124838 4.118545 2.979524 3.751234 6.059300 1.499803 0.000000 3.498759 5.033290 2.371406 2.373089 6.628327 1.537983 1.540106 0.000000 5.582233 6.586107 4.520291 4.652529 7.703067 1.518083 2.579196 2.577372 0.000000 5.286688 5.405670 3.038141 4.223297 5.444744 1.515380 2.611555 2.653767 2.533239 0.000000 2.711686 2.711095 2.896008 4.366539 4.821518 2.616026 1.485740 2.667459 3.875022 3.054871 0.000000 3.519265 4.991777 1.337930 1.221086 6.234022 2.684122 2.679002 1.479405 3.880821 3.175990 3.213376 0.000000 1.748735 1.747507 3.149026 4.547591 4.831328 3.780219 2.487523 3.379396 5.045812 4.249576 1.328418 3.564718 0.000000 4.269481 4.738928 1.442570 2.683295 4.963051 4.492972 4.394249 3.709850 5.897223 4.254920 4.122106 2.381529 4.062767 0.000000 4.824981 4.349548 2.401686 4.161549 3.691158 5.229332 5.058643 4.757447 6.710985 4.680859 4.375208 3.652756 4.224579 1.508188 0.000000 4.792735 3.602761 2.713733 4.869224 2.429393 4.905551 4.681183 4.783453 6.394661 4.198750 3.735881 4.047578 3.720606 2.533992 1.393044 0.000000 5.870986 5.272624 3.705611 5.138968 4.161377 6.607558 6.439057 6.074699 8.074068 6.007946 5.714674 4.856368 5.418216 2.501797 1.399560 2.414308 0.000000 5.819219 3.998867 4.107444 6.252406 1.385232 6.085356 5.837656 6.109806 7.537456 5.240890 4.721289 5.439664 4.623295 3.807311 2.410804 1.394209 2.777494 0.000000 6.724309 5.536900 4.816928 6.463414 3.643457 7.517560 7.313127 7.159267 8.998615 6.771390 6.390943 6.061827 6.061351 3.787403 2.417316 2.783476 1.393001 2.397800 0.000000 6.715285 4.986011 4.992091 6.951217 2.366753 7.306010 7.068913 7.187821 8.774373 6.456090 5.983968 6.319125 5.735381 4.312396 2.804563 2.425718 2.423648 1.391213 1.394758 0.000000 6.244015 4.060807 4.864227 7.093387 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6.797147 4.960758 4.759788 8.413387 2.176433 2.715201 2.706315 1.092905 3.487235 4.142967 4.123585 5.159353 6.341763 7.269374 7.029356 8.630752 8.218365 9.615568 9.445252 7.546262 7.241264 7.379779 6.712196 6.864436 6.508709 2.433521 2.402005 1.770749 0.000000 6.360459 7.431818 4.817853 4.689797 8.211933 2.160922 3.461822 3.038330 1.094606 2.795485 4.741329 4.104387 5.894984 6.080256 6.975425 6.787021 8.280424 7.953810 9.255221 9.122350 7.314101 6.703595 7.415221 6.126281 6.897437 6.229804 3.695258 3.020103 1.771214 1.771914 0.000000 5.888377 5.636232 3.990658 5.294562 5.450631 2.142921 3.091097 3.530909 2.761705 1.093769 3.367499 4.213222 4.645857 5.185174 5.401404 4.682634 6.708122 5.518051 7.308516 6.802233 4.367830 3.692499 4.505332 3.029399 3.978875 3.203359 3.829881 4.344204 2.559743 3.764373 3.121262 0.000000 6.088705 6.373085 3.409261 4.241485 6.071506 2.153134 3.481532 3.097047 2.790640 1.094426 4.073916 3.414839 5.204155 4.442631 4.979152 4.698931 6.208637 5.746881 7.031771 6.843510 5.269046 4.463935 5.752782 4.150309 5.510377 4.735346 4.335686 3.814655 3.141413 3.794949 2.606652 1.768919 0.000000 4.903789 4.705806 2.366409 4.046587 4.471028 2.186828 2.787871 2.855959 3.493315 1.087188 2.747356 2.946120 3.758456 3.447497 3.664905 3.115816 4.989306 4.170800 5.702247 5.375154 3.757594 3.278279 4.243251 3.332780 4.285510 3.862008 3.829007 3.882837 3.781041 4.339925 3.804802 1.764506 1.764720 0.000000 3.692031 2.823200 3.360571 5.121484 4.146006 2.911976 2.220182 3.409061 4.119213 2.877049 1.085801 3.915317 2.065202 4.504259 4.461874 3.529047 5.777704 4.299635 6.266237 5.651695 3.371363 3.733851 3.025707 3.755517 3.061635 3.439849 2.902968 4.338417 4.139293 4.588765 4.956786 2.891264 3.950637 2.497619 0.000000 5.211652 5.802263 2.075869 2.674780 5.623797 4.793824 4.994008 4.064339 6.072191 4.441741 4.944091 2.678958 5.049790 1.093414 2.156058 3.247925 2.818568 4.433884 4.135324 4.805867 5.852014 5.663734 6.750535 6.420883 7.397356 7.249880 5.958585 4.740624 6.840429 6.572569 6.057720 5.423460 4.356468 3.748798 5.280847 0.000000 3.915419 4.793737 2.072884 2.630712 5.619026 5.066264 4.734884 4.011867 6.432477 5.091575 4.472879 2.640097 4.131902 1.093241 2.155390 3.255620 2.803860 4.440469 4.121753 4.802615 6.006499 6.213521 6.672629 7.040304 7.451776 7.619051 5.555961 4.615830 7.220440 6.715575 6.665867 6.041662 5.332938 4.349451 5.034726 1.769534 0.000000 4.295648 3.190303 2.333526 4.580017 2.674398 3.965902 3.723299 4.014834 5.442911 3.308325 2.770524 3.568451 3.011894 2.752175 2.149582 1.078330 3.395117 2.146161 3.861665 3.397873 2.580264 2.876792 3.268379 3.722332 4.035925 4.229093 4.722104 5.078069 5.731696 6.081622 5.918700 3.737020 3.971346 2.258635 2.489713 3.503899 3.511456 0.000000 6.240558 6.052948 4.089012 5.067428 5.246276 7.104659 6.969875 6.400456 8.526235 6.609126 6.398075 5.045944 6.058522 2.692356 2.156969 3.397888 1.085053 3.862541 2.153049 3.405259 6.087896 6.263394 7.118876 7.426209 8.161452 8.299266 7.917687 7.144286 9.178512 9.024791 8.652548 7.409213 6.701788 5.659675 6.589579 2.751513 2.728123 4.293683 0.000000 7.620320 6.460121 5.793617 7.280455 4.510383 8.564467 8.364943 8.154821 10.039239 7.813063 7.450551 6.990756 7.060428 4.650136 3.399629 3.867908 2.149199 3.380469 1.084433 2.146227 5.708309 6.073650 6.812101 7.432137 8.047153 8.320414 9.332761 9.045694 10.490432 10.650032 10.260684 8.359420 8.019089 6.752611 7.341973 4.883367 4.865030 4.946083 2.477151 0.000000 7.592142 5.589687 6.039687 8.030272 2.572159 8.214410 7.964455 8.183634 9.660957 7.305433 6.804324 7.372494 6.541386 5.395973 3.888038 3.401454 3.413195 2.144925 2.168531 1.083620 3.893099 4.494731 4.929358 5.878741 6.217928 6.621913 8.902451 9.205295 9.862119 10.356538 10.029141 7.542202 7.708124 6.240550 6.373623 5.870024 5.866743 4.282967 4.310534 2.494646 0.000000 7.291149 5.716968 4.832430 6.883776 2.659077 5.587341 5.959619 6.246488 6.725518 4.237215 5.230997 5.945430 5.828581 5.017199 4.113314 3.104980 4.774180 2.866993 4.620848 3.755136 2.149113 1.083656 3.401617 2.161837 3.876832 3.408712 6.949392 7.304721 6.682363 7.665445 6.943166 4.128233 4.487604 3.464397 4.459220 5.237206 6.010853 3.051056 5.715740 5.487778 4.136140 0.000000 5.867718 3.170073 5.784961 7.918957 2.588148 6.193540 5.576523 6.675429 7.347703 5.661778 4.202591 6.793023 4.219786 6.307049 5.420259 4.088523 6.224692 3.675549 5.947992 4.775199 2.140433 3.398527 1.082735 3.874358 2.166738 3.409485 6.134125 7.649718 7.136351 7.895556 8.121064 5.367425 6.586337 4.980120 3.379652 7.155371 6.820573 3.677980 7.267250 6.844258 4.928065 4.282177 0.000000 7.966798 6.665475 5.750291 7.533783 4.562513 5.073984 5.764135 6.253128 5.730944 3.696127 5.402769 6.488864 6.413151 6.444247 5.979377 4.953629 6.932648 5.059799 7.003705 6.154399 3.384867 2.144555 3.876140 1.084327 3.398150 2.155641 6.571067 7.193863 5.339746 6.754145 5.913007 3.010953 3.906031 3.552610 4.497912 6.610649 7.462245 4.389831 7.811960 7.924963 6.534625 2.485352 4.958638 0.000000 6.692827 4.669087 6.582034 8.501326 4.527542 5.742357 5.372447 6.690133 6.455966 5.278573 4.418701 7.283926 4.999544 7.504316 6.955123 5.632878 8.012819 5.566985 7.953063 6.834180 3.384448 3.877712 2.147379 3.398926 1.084449 2.154726 5.704866 7.551919 5.902126 7.019226 7.267829 4.571934 6.215564 5.052307 3.433821 8.227275 8.139984 4.856151 9.021907 8.929077 7.070645 4.961245 2.493228 4.297928 0.000000 7.697468 6.244339 6.560744 8.316576 5.252652 5.155596 5.463890 6.474910 5.568000 4.312245 5.024638 7.136471 6.051543 7.557052 7.177237 5.968054 8.295770 6.086390 8.371072 7.365814 3.862686 3.401957 3.402649 2.155031 2.154027 1.084178 5.936665 7.315979 4.851811 6.386941 6.099578 3.313163 4.948128 4.402002 4.021484 7.990060 8.411520 5.140761 9.243345 9.364820 7.696575 4.305377 4.308490 2.484887 2.485021 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3545,-1.3234,2.4079;-.3678,-.3324,2.8544;1.2181,-1.2304,-.9575;3.1876,-2.1452,-1.5344;-3.3728,.1634,.2952;2.682,1.4818,-1.0556;2.6231,1.0342,.3746;3.1811,.0733,-.6917;3.7704,2.4697,-1.4353;1.4019,1.6695,-1.8447;1.3381,.8162,1.0879;2.5476,-1.1986,-1.1039;1.1403,-.135,1.9938;.5344,-2.4581,-1.2837;-.9349,-2.2943,-.9858;-1.4526,-1.0979,-.4947;-1.7899,-3.3802,-1.2061;-2.8184,-.9893,-.2365;-3.1505,-3.2596,-.933;-3.6778,-2.0626,-.4486;-2.7551,1.3866,.0552;-2.5351,1.834,-1.247;-2.4242,2.1742,1.1522;-1.9628,3.0881,-1.4452;-1.8558,3.431,.9417;-1.6196,3.8892,-.3541;3.4097,1.4147,1.0223;4.258,-.0369,-.6805;3.4211,3.4944,-1.2703;4.6785,2.3223,-.8454;4.0299,2.3675,-2.4937;1.0295,2.6869,-1.6951;1.5953,1.5362,-2.9136;.6141,.9776,-1.5574;.5109,1.4896,.885;.6956,-2.6876,-2.3406;.9641,-3.2704,-.6915;-.8013,-.2597,-.3054;-1.3916,-4.3147,-1.5875;-3.8116,-4.1023,-1.103;-4.7346,-1.9531,-.2356;-2.8025,1.2017,-2.0854;-2.6076,1.7976,2.1506;-1.7851,3.4389,-2.4557;-1.5925,4.0468,1.7947;-1.1717,4.8635,-.5143; 0.2095610 0.1671680 0.1385241 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= 708 RedAO= T EigKep= 1.11D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 6.54D-07 NBFU= 705 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 732 732 732 732 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71085503451 -1958.71085503 1 1.952086993264e+03 -1.011215096829e+04 3.447630007336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323529404 LenY= 11322989914 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 4.7389 261.63 0.0327 0.000 99 105 0.11220 102 103 0.55820 102 104 0.36575 -1958.53670299 2 Singlet-A 4.9314 251.42 0.0503 0.000 102 103 -0.39263 102 104 0.55759 102 105 0.11652 3 Singlet-A 5.0114 247.40 0.1497 0.000 102 103 0.13931 102 105 0.67005 4 Singlet-A 5.1209 242.11 0.0208 0.000 98 105 -0.19831 100 105 -0.14768 100 108 -0.11495 102 107 0.46443 102 108 -0.32649 5 Singlet-A 5.2596 235.73 0.0001 0.000 102 106 0.69056 6 Singlet-A 5.3633 231.17 0.0253 0.000 99 103 0.12848 99 105 -0.17842 100 103 -0.24192 100 104 -0.20965 101 103 0.13264 102 104 0.12697 102 107 0.41368 102 108 0.31263 7 Singlet-A 5.3868 230.16 0.0004 0.000 100 106 0.20565 101 106 0.64846 8 Singlet-A 5.4610 227.04 0.0084 0.000 98 104 -0.10969 98 105 -0.11881 99 103 -0.13402 99 104 -0.10413 100 103 0.28140 100 105 0.13087 101 103 -0.35765 102 107 0.10404 102 108 0.42258 9 Singlet-A 5.5057 225.19 0.0751 0.000 98 105 -0.12956 99 103 -0.18856 99 104 -0.10935 100 104 0.21685 101 103 0.53686 102 108 0.17842 10 Singlet-A 5.5378 223.89 0.0237 0.000 99 103 0.18849 100 103 0.54586 100 104 -0.23311 101 103 0.16064 101 104 0.20514 PT31673.200S Sun Sep 8 04:11:19 2024 -101.57212 -101.57002 -19.17507 -19.16813 -19.11720 -10.31261 -10.28757 -10.24181 -10.24039 -10.23520 -10.20392 -10.19960 -10.19859 -10.19470 -10.19386 -10.18113 -10.18107 -10.18002 -10.17969 -10.17841 -10.17630 -10.17446 -10.17416 -10.17300 -10.16069 -10.15781 -9.48669 -9.48475 -7.25141 -7.24960 -7.24152 -7.24103 -7.23937 -7.23910 -1.11890 -1.08480 -1.02740 -0.92363 -0.88962 -0.87205 -0.85935 -0.84288 -0.79242 -0.77132 -0.76528 -0.75677 -0.74173 -0.73496 -0.71349 -0.69133 -0.65910 -0.64194 -0.62118 -0.60972 -0.58974 -0.58607 -0.56593 -0.54928 -0.54471 -0.51599 -0.50430 -0.49928 -0.49653 -0.49285 -0.48781 -0.48145 -0.47568 -0.46552 -0.45429 -0.44812 -0.44048 -0.43672 -0.43541 -0.43061 -0.42295 -0.41457 -0.40765 -0.40472 -0.39868 -0.39095 -0.38469 -0.38221 -0.37750 -0.37077 -0.36811 -0.36185 -0.35981 -0.34958 -0.34588 -0.34440 -0.33673 -0.33461 -0.32201 -0.31690 -0.31325 -0.30040 -0.27857 -0.26732 -0.26047 -0.25489 -0.25356 -0.23063 -0.03106 -0.02601 -0.02191 -0.01679 -0.01221 -0.01037 -0.00091 0.00354 0.01245 0.01495 0.02093 0.02244 0.02730 0.03166 0.03584 0.03850 0.04166 0.04544 0.04753 0.05296 0.05820 0.05839 0.06429 0.06699 0.06903 0.07214 0.07670 0.08300 0.08370 0.08642 0.09212 0.09438 0.09546 0.10067 0.10270 0.10538 0.10877 0.11369 0.11381 0.12042 0.12168 0.12509 0.12710 0.12960 0.13097 0.13410 0.13522 0.13828 0.13867 0.14413 0.14479 0.14542 0.14873 0.15196 0.15524 0.15878 0.16345 0.16415 0.16731 0.17095 0.17219 0.17500 0.17996 0.18091 0.18287 0.18460 0.18802 0.18900 0.19258 0.19665 0.19981 0.20013 0.20285 0.20456 0.20717 0.20877 0.20898 0.21379 0.21570 0.21976 0.22261 0.22383 0.22686 0.22789 0.23015 0.23136 0.23444 0.23763 0.23865 0.24106 0.24245 0.24764 0.24846 0.25222 0.25525 0.25690 0.25934 0.26056 0.26183 0.26514 0.26553 0.26924 0.27324 0.27609 0.27763 0.27990 0.28134 0.28648 0.28779 0.29085 0.29437 0.29651 0.30017 0.30136 0.30435 0.30873 0.31173 0.31442 0.31602 0.32156 0.32389 0.32588 0.33041 0.33321 0.33433 0.33695 0.34076 0.34540 0.34743 0.34948 0.35291 0.35656 0.36066 0.36671 0.36694 0.37222 0.37444 0.38190 0.38252 0.38640 0.38782 0.40098 0.40423 0.40851 0.41245 0.41667 0.42851 0.43756 0.44454 0.44996 0.45668 0.46045 0.46867 0.47808 0.48419 0.48593 0.49053 0.49875 0.50521 0.50988 0.51449 0.51534 0.51923 0.52984 0.53380 0.53949 0.54568 0.55453 0.55710 0.56568 0.56916 0.57136 0.57616 0.58201 0.58803 0.58877 0.59105 0.59863 0.60098 0.60682 0.61359 0.62059 0.62334 0.62812 0.63131 0.63726 0.64271 0.64689 0.65498 0.65902 0.65992 0.66599 0.67154 0.67440 0.67597 0.67833 0.68409 0.68687 0.69278 0.69454 0.69609 0.70489 0.70675 0.70816 0.71126 0.71566 0.71750 0.72268 0.72404 0.73107 0.73296 0.73737 0.74179 0.74690 0.74983 0.75429 0.75892 0.76563 0.76867 0.77463 0.77507 0.77831 0.78727 0.78936 0.79751 0.79852 0.80691 0.81365 0.81619 0.82258 0.82303 0.83794 0.84261 0.85034 0.85177 0.85683 0.86747 0.87309 0.87476 0.88219 0.88578 0.88926 0.89511 0.90448 0.91102 0.91352 0.92097 0.93048 0.94161 0.94297 0.95073 0.95185 0.96571 0.97363 0.97496 0.98349 0.98669 0.99185 0.99885 1.00998 1.02367 1.02894 1.03721 1.04540 1.04983 1.05327 1.05676 1.05999 1.06383 1.07014 1.08047 1.08248 1.09441 1.10078 1.10883 1.11968 1.12101 1.12959 1.13163 1.14322 1.14603 1.15640 1.17290 1.17754 1.19018 1.19591 1.20207 1.20791 1.20929 1.23258 1.24149 1.25972 1.27824 1.28315 1.28943 1.30021 1.30626 1.31603 1.31890 1.34163 1.35241 1.35623 1.36429 1.39322 1.40320 1.41014 1.41753 1.44118 1.44856 1.46189 1.46631 1.47576 1.48534 1.48769 1.50298 1.50361 1.51044 1.52272 1.52687 1.53238 1.53944 1.54693 1.55159 1.56354 1.56871 1.57078 1.57470 1.57713 1.58350 1.58918 1.59867 1.60235 1.60435 1.61472 1.62148 1.62970 1.63646 1.64478 1.64838 1.66201 1.67260 1.68054 1.68373 1.68728 1.69584 1.70117 1.70860 1.71517 1.71858 1.72537 1.73182 1.73772 1.74448 1.75225 1.76211 1.76313 1.77412 1.77693 1.79021 1.79811 1.80800 1.81936 1.82518 1.84339 1.84456 1.85965 1.88036 1.88267 1.88822 1.89387 1.89992 1.91659 1.91787 1.92449 1.92859 1.93481 1.93866 1.94118 1.94734 1.95498 1.95868 1.96725 1.97179 1.97524 1.98463 1.99047 1.99893 2.01066 2.01507 2.02329 2.03070 2.03368 2.04034 2.04711 2.05434 2.07196 2.08363 2.09428 2.09933 2.11350 2.12472 2.12722 2.14185 2.15142 2.17213 2.18371 2.19456 2.21056 2.22682 2.23299 2.24322 2.25179 2.26791 2.27343 2.27919 2.29661 2.31197 2.32459 2.33390 2.33918 2.34267 2.36179 2.37876 2.39088 2.41461 2.42265 2.42988 2.43559 2.43987 2.45310 2.45885 2.46855 2.48486 2.49756 2.50221 2.51247 2.52721 2.53319 2.53598 2.54991 2.55434 2.56088 2.58385 2.59435 2.61663 2.62556 2.62959 2.64291 2.64521 2.65691 2.67136 2.67882 2.68811 2.69934 2.70253 2.72020 2.73211 2.73681 2.74214 2.74727 2.74901 2.75651 2.76134 2.76970 2.77308 2.77954 2.79198 2.79508 2.80599 2.81185 2.82015 2.82105 2.83267 2.83853 2.84525 2.85084 2.85722 2.86316 2.87413 2.87738 2.88700 2.90819 2.91176 2.92099 2.94194 2.94545 2.95280 2.95956 2.96760 2.97409 2.99303 3.00677 3.01599 3.02489 3.06660 3.07343 3.08340 3.09065 3.09810 3.11150 3.12268 3.13321 3.14438 3.15266 3.16143 3.17059 3.17704 3.20706 3.22844 3.24125 3.24643 3.27145 3.28300 3.29995 3.33052 3.34720 3.35749 3.36701 3.38008 3.40720 3.41509 3.45914 3.49613 3.54362 3.54760 3.56149 3.58726 3.60585 3.63407 3.64608 3.66235 3.68436 3.71834 3.72481 3.75070 3.80277 3.80926 3.82599 3.85000 3.86099 3.86734 3.97590 3.99520 4.03082 4.03638 4.08374 4.10037 4.12624 4.13590 4.15070 4.15911 4.17894 4.24597 4.25735 4.31618 4.35350 4.56846 4.57910 4.84007 4.86360 5.07419 5.11037 5.17384 5.22738 5.44627 5.46742 5.67592 5.88550 5.90599 9.79823 9.83958 23.56337 23.61470 23.64062 23.81071 23.86145 23.88032 23.90562 23.95437 23.95798 23.96467 23.98284 23.98544 23.99776 24.02963 24.07655 24.08294 24.09703 24.11074 24.19441 24.19527 24.21268 25.96372 26.02691 26.09606 26.23655 26.70351 26.72578 49.96072 49.99128 50.02787 215.79622 215.84237 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.421659 0.371392 -0.013186 -0.353249 -0.056697 -0.031136 -0.141293 -0.030464 -0.238366 -0.738346 -0.171139 0.055155 -0.929511 -0.351184 0.089196 0.287557 -0.286095 -0.238876 -0.199112 -0.181880 -0.181931 0.127142 -0.185243 -0.043215 -0.271937 -0.248510 0.203485 0.197439 0.164432 0.156843 0.166710 0.171218 0.169192 0.134338 0.256423 0.221035 0.220275 0.175759 0.154375 0.163527 0.157989 0.170671 0.170093 0.164086 0.162572 0.158805 -0.00000 -0.1494 4.4714 -1.8492 4.8410 -176.9356 -155.2976 -169.0988 20.3546 5.8238 -0.2929 -9.8249 11.8131 -1.9882 20.3546 5.8238 -0.2929 27.3634 -6.4965 -4.7347 -22.2984 18.2994 22.9927 -13.2517 22.1989 -5.4196 -27.0395 -5752.9860 -4015.6722 -2404.0672 359.2418 106.3529 138.9590 44.6174 -37.8491 -23.2922 -1752.7161 -1392.7748 -1083.5982 -68.4561 68.8629 -3.9172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Permethrin-cis CONF148 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.710855 RMSD=5.113e-09 PG=C01 [X(C21H20Cl2O3)] 0 -1.056278509 2.0157422345 2.8245927582 0 -0.1042395524 -0.7561171485 2.7712652945 0 0.2205017955 1.9108575617 -0.4897801453 0 -0.2761796566 4.0973545316 -0.6350926761 0 1.9407502031 -2.7162138627 -0.021873647 0 -2.7165602206 1.4011205154 -1.278784667 0 -2.6060671153 1.2821332952 0.2122019994 0 -2.0645763748 2.54485203 -0.4836837209 0 -4.0842219137 1.7193331268 -1.8556878188 0 -1.8825219156 0.5076812458 -2.1746213884 0 -1.7404397444 0.2678907902 0.8675079358 0 -0.6388641812 2.934719587 -0.5468270728 0 -1.072558442 0.4753606214 1.9969261617 0 1.6305975294 2.2152117109 -0.487412553 0 2.408570569 0.9301786329 -0.3529558215 0 1.7709085628 -0.3056964975 -0.2718955939 0 3.8058254508 0.9931575147 -0.3031439041 0 2.5296871785 -1.4691724523 -0.1519041816 0 4.5496334274 -0.1773318423 -0.1721579115 0 3.9189681822 -1.4191678383 -0.0983108301 0 0.6791920902 -2.9310742677 -0.5672896544 0 0.4410919089 -2.7207853184 -1.9249616461 0 -0.3161418542 -3.4223650879 0.2701004173 0 -0.821520422 -2.9988975192 -2.442744561 0 -1.5760296921 -3.7020718359 -0.2604300452 0 -1.8336816318 -3.4876130493 -1.6141364844 0 -3.514614268 1.491395471 0.7722553202 0 -2.6836373968 3.425260519 -0.3662508175 0 -4.6452317835 0.7939349439 -2.0235242872 0 -4.6708830386 2.354596703 -1.1873242008 0 -3.9856835395 2.2336347779 -2.8169094997 0 -2.4203255529 -0.4271953002 -2.3565674679 0 -1.7161598476 0.9931915969 -3.1412500841 0 -0.9119109565 0.2602477285 -1.7519284458 0 -1.6651579466 -0.7181369232 0.4191276106 0 1.8868592458 2.7316532083 -1.416483496 0 1.8454706827 2.8899827197 0.3454670586 0 0.6944391902 -0.3655134586 -0.2926497186 0 4.3073800899 1.9533599771 -0.3647399467 0 5.6321582571 -0.1268389308 -0.1323385911 0 4.4848719536 -2.3380784247 -0.0003870406 0 1.2336084987 -2.3379139486 -2.5571309674 0 -0.0992308645 -3.5744417853 1.3199273584 0 -1.0134003456 -2.8326029354 -3.4969239226 0 -2.3563144784 -4.0815560153 0.3900912628 0 -2.8155477425 -3.6996517506 -2.0220826986 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0563,2.0157,2.8246;-.1042,-.7561,2.7713;.2205,1.9109,-.4898;-.2762,4.0974,-.6351;1.9407,-2.7162,-.0219;-2.7166,1.4011,-1.2788;-2.6061,1.2821,.2122;-2.0646,2.5449,-.4837;-4.0842,1.7193,-1.8557;-1.8825,.5077,-2.1746;-1.7404,.2679,.8675;-.6389,2.9347,-.5468;-1.0726,.4754,1.9969;1.6306,2.2152,-.4874;2.4086,.9302,-.353;1.7709,-.3057,-.2719;3.8058,.9932,-.3031;2.5297,-1.4692,-.1519;4.5496,-.1773,-.1722;3.919,-1.4192,-.0983;.6792,-2.9311,-.5673;.4411,-2.7208,-1.925;-.3161,-3.4224,.2701;-.8215,-2.9989,-2.4427;-1.576,-3.7021,-.2604;-1.8337,-3.4876,-1.6141;-3.5146,1.4914,.7723;-2.6836,3.4253,-.3663;-4.6452,.7939,-2.0235;-4.6709,2.3546,-1.1873;-3.9857,2.2336,-2.8169;-2.4203,-.4272,-2.3566;-1.7162,.9932,-3.1412;-.9119,.2602,-1.7519;-1.6652,-.7181,.4191;1.8869,2.7317,-1.4165;1.8455,2.89,.3455;.6944,-.3655,-.2927;4.3074,1.9534,-.3647;5.6322,-.1268,-.1323;4.4849,-2.3381,-.0004;1.2336,-2.3379,-2.5571;-.0992,-3.5744,1.3199;-1.0134,-2.8326,-3.4969;-2.3563,-4.0816,.3901;-2.8155,-3.6997,-2.0221; 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 Permethrin-cis CONF148 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1210 A 1210 1762 1366 102 102 2753.7880354243 46 46 46 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 -0.0624710789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931284 0.000000 3.553342 4.225237 0.000000 4.112309 5.932034 2.246904 0.000000 6.282990 3.978139 4.958627 7.191351 0.000000 4.469005 5.280227 3.083617 3.693166 6.342145 0.000000 3.124838 4.118545 2.979524 3.751234 6.059300 1.499803 0.000000 3.498759 5.033290 2.371406 2.373089 6.628327 1.537983 1.540106 0.000000 5.582233 6.586107 4.520291 4.652529 7.703067 1.518083 2.579196 2.577372 0.000000 5.286688 5.405670 3.038141 4.223297 5.444744 1.515380 2.611555 2.653767 2.533239 0.000000 2.711686 2.711095 2.896008 4.366539 4.821518 2.616026 1.485740 2.667459 3.875022 3.054871 0.000000 3.519265 4.991777 1.337930 1.221086 6.234022 2.684122 2.679002 1.479405 3.880821 3.175990 3.213376 0.000000 1.748735 1.747507 3.149026 4.547591 4.831328 3.780219 2.487523 3.379396 5.045812 4.249576 1.328418 3.564718 0.000000 4.269481 4.738928 1.442570 2.683295 4.963051 4.492972 4.394249 3.709850 5.897223 4.254920 4.122106 2.381529 4.062767 0.000000 4.824981 4.349548 2.401686 4.161549 3.691158 5.229332 5.058643 4.757447 6.710985 4.680859 4.375208 3.652756 4.224579 1.508188 0.000000 4.792735 3.602761 2.713733 4.869224 2.429393 4.905551 4.681183 4.783453 6.394661 4.198750 3.735881 4.047578 3.720606 2.533992 1.393044 0.000000 5.870986 5.272624 3.705611 5.138968 4.161377 6.607558 6.439057 6.074699 8.074068 6.007946 5.714674 4.856368 5.418216 2.501797 1.399560 2.414308 0.000000 5.819219 3.998867 4.107444 6.252406 1.385232 6.085356 5.837656 6.109806 7.537456 5.240890 4.721289 5.439664 4.623295 3.807311 2.410804 1.394209 2.777494 0.000000 6.724309 5.536900 4.816928 6.463414 3.643457 7.517560 7.313127 7.159267 8.998615 6.771390 6.390943 6.061827 6.061351 3.787403 2.417316 2.783476 1.393001 2.397800 0.000000 6.715285 4.986011 4.992091 6.951217 2.366753 7.306010 7.068913 7.187821 8.774373 6.456090 5.983968 6.319125 5.735381 4.312396 2.804563 2.425718 2.423648 1.391213 1.394758 0.000000 6.244015 4.060807 4.864227 7.093387 1.391105 5.550250 5.399227 6.125441 6.780588 4.579403 4.259887 6.012090 4.609515 5.234101 4.236268 2.858620 5.024461 2.394584 4.766502 3.605822 0.000000 6.872778 5.119751 4.853918 6.976050 2.422961 5.232439 5.465895 6.006879 6.340183 3.985537 4.635639 5.920329 5.280880 5.276887 4.435280 3.214606 5.267361 3.012059 5.140194 4.138416 1.394341 0.000000 6.053614 3.661913 5.413748 7.574111 2.382742 5.605985 5.232534 6.263617 6.719707 4.886254 4.000439 6.417480 4.329707 6.012145 5.172707 3.789876 6.067624 3.477325 5.865288 4.699434 1.390424 2.425678 0.000000 7.276439 5.721054 5.385682 7.343146 3.683838 4.930125 5.344209 6.009681 5.766416 3.673378 4.740685 6.231828 5.643064 6.084664 5.498940 4.322801 6.475085 4.338041 6.478124 5.519434 2.402929 1.392708 2.791820 0.000000 6.517738 4.476158 5.897890 7.915872 3.660132 5.327328 5.111424 6.269974 6.182840 4.634661 4.130361 6.708748 4.774943 6.734109 6.110920 4.768385 7.142224 4.674883 7.067909 5.952557 2.403045 2.793272 1.395355 2.413760 0.000000 7.112917 5.448283 5.884499 7.804875 4.168536 4.979122 5.165518 6.141813 5.677637 4.034713 4.502340 6.619146 5.415186 6.767049 6.253332 4.991921 7.321205 5.025059 7.333756 6.298347 2.778517 2.420585 2.420234 1.396390 1.394596 0.000000 3.245064 4.547308 3.964817 4.388520 6.935100 2.202681 1.087616 2.188553 2.698610 3.509345 2.157251 3.477514 2.914753 5.346389 6.055178 5.679484 7.415764 6.793571 8.289069 8.030405 6.240243 6.376916 5.884507 6.144242 5.638852 5.771562 0.000000 3.849223 5.829341 3.277606 2.513929 7.695535 2.220573 2.221175 1.082657 2.662752 3.524806 3.518631 2.110530 4.108782 4.482357 5.670643 5.811362 6.930529 7.154032 8.083103 8.193575 7.193888 7.068762 7.273235 7.003507 7.213658 7.075837 2.393022 0.000000 6.154481 6.783309 5.222571 5.650570 7.726766 2.154782 3.065127 3.478017 1.095109 2.781607 4.131901 4.776461 5.387904 6.615565 7.250206 6.741235 8.626689 7.752682 9.429553 9.052612 6.659264 6.183337 6.463661 5.402045 5.722113 5.138489 3.095340 3.676722 0.000000 5.410699 6.797147 4.960758 4.759788 8.413387 2.176433 2.715201 2.706315 1.092905 3.487235 4.142967 4.123585 5.159353 6.341763 7.269374 7.029356 8.630752 8.218365 9.615568 9.445252 7.546262 7.241264 7.379779 6.712196 6.864436 6.508709 2.433521 2.402005 1.770749 0.000000 6.360459 7.431818 4.817853 4.689797 8.211933 2.160922 3.461822 3.038330 1.094606 2.795485 4.741329 4.104387 5.894984 6.080256 6.975425 6.787021 8.280424 7.953810 9.255221 9.122350 7.314101 6.703595 7.415221 6.126281 6.897437 6.229804 3.695258 3.020103 1.771214 1.771914 0.000000 5.888377 5.636232 3.990658 5.294562 5.450631 2.142921 3.091097 3.530909 2.761705 1.093769 3.367499 4.213222 4.645857 5.185174 5.401404 4.682634 6.708122 5.518051 7.308516 6.802233 4.367830 3.692499 4.505332 3.029399 3.978875 3.203359 3.829881 4.344204 2.559743 3.764373 3.121262 0.000000 6.088705 6.373085 3.409261 4.241485 6.071506 2.153134 3.481532 3.097047 2.790640 1.094426 4.073916 3.414839 5.204155 4.442631 4.979152 4.698931 6.208637 5.746881 7.031771 6.843510 5.269046 4.463935 5.752782 4.150309 5.510377 4.735346 4.335686 3.814655 3.141413 3.794949 2.606652 1.768919 0.000000 4.903789 4.705806 2.366409 4.046587 4.471028 2.186828 2.787871 2.855959 3.493315 1.087188 2.747356 2.946120 3.758456 3.447497 3.664905 3.115816 4.989306 4.170800 5.702247 5.375154 3.757594 3.278279 4.243251 3.332780 4.285510 3.862008 3.829007 3.882837 3.781041 4.339925 3.804802 1.764506 1.764720 0.000000 3.692031 2.823200 3.360571 5.121484 4.146006 2.911976 2.220182 3.409061 4.119213 2.877049 1.085801 3.915317 2.065202 4.504259 4.461874 3.529047 5.777704 4.299635 6.266237 5.651695 3.371363 3.733851 3.025707 3.755517 3.061635 3.439849 2.902968 4.338417 4.139293 4.588765 4.956786 2.891264 3.950637 2.497619 0.000000 5.211652 5.802263 2.075869 2.674780 5.623797 4.793824 4.994008 4.064339 6.072191 4.441741 4.944091 2.678958 5.049790 1.093414 2.156058 3.247925 2.818568 4.433884 4.135324 4.805867 5.852014 5.663734 6.750535 6.420883 7.397356 7.249880 5.958585 4.740624 6.840429 6.572569 6.057720 5.423460 4.356468 3.748798 5.280847 0.000000 3.915419 4.793737 2.072884 2.630712 5.619026 5.066264 4.734884 4.011867 6.432477 5.091575 4.472879 2.640097 4.131902 1.093241 2.155390 3.255620 2.803860 4.440469 4.121753 4.802615 6.006499 6.213521 6.672629 7.040304 7.451776 7.619051 5.555961 4.615830 7.220440 6.715575 6.665867 6.041662 5.332938 4.349451 5.034726 1.769534 0.000000 4.295648 3.190303 2.333526 4.580017 2.674398 3.965902 3.723299 4.014834 5.442911 3.308325 2.770524 3.568451 3.011894 2.752175 2.149582 1.078330 3.395117 2.146161 3.861665 3.397873 2.580264 2.876792 3.268379 3.722332 4.035925 4.229093 4.722104 5.078069 5.731696 6.081622 5.918700 3.737020 3.971346 2.258635 2.489713 3.503899 3.511456 0.000000 6.240558 6.052948 4.089012 5.067428 5.246276 7.104659 6.969875 6.400456 8.526235 6.609126 6.398075 5.045944 6.058522 2.692356 2.156969 3.397888 1.085053 3.862541 2.153049 3.405259 6.087896 6.263394 7.118876 7.426209 8.161452 8.299266 7.917687 7.144286 9.178512 9.024791 8.652548 7.409213 6.701788 5.659675 6.589579 2.751513 2.728123 4.293683 0.000000 7.620320 6.460121 5.793617 7.280455 4.510383 8.564467 8.364943 8.154821 10.039239 7.813063 7.450551 6.990756 7.060428 4.650136 3.399629 3.867908 2.149199 3.380469 1.084433 2.146227 5.708309 6.073650 6.812101 7.432137 8.047153 8.320414 9.332761 9.045694 10.490432 10.650032 10.260684 8.359420 8.019089 6.752611 7.341973 4.883367 4.865030 4.946083 2.477151 0.000000 7.592142 5.589687 6.039687 8.030272 2.572159 8.214410 7.964455 8.183634 9.660957 7.305433 6.804324 7.372494 6.541386 5.395973 3.888038 3.401454 3.413195 2.144925 2.168531 1.083620 3.893099 4.494731 4.929358 5.878741 6.217928 6.621913 8.902451 9.205295 9.862119 10.356538 10.029141 7.542202 7.708124 6.240550 6.373623 5.870024 5.866743 4.282967 4.310534 2.494646 0.000000 7.291149 5.716968 4.832430 6.883776 2.659077 5.587341 5.959619 6.246488 6.725518 4.237215 5.230997 5.945430 5.828581 5.017199 4.113314 3.104980 4.774180 2.866993 4.620848 3.755136 2.149113 1.083656 3.401617 2.161837 3.876832 3.408712 6.949392 7.304721 6.682363 7.665445 6.943166 4.128233 4.487604 3.464397 4.459220 5.237206 6.010853 3.051056 5.715740 5.487778 4.136140 0.000000 5.867718 3.170073 5.784961 7.918957 2.588148 6.193540 5.576523 6.675429 7.347703 5.661778 4.202591 6.793023 4.219786 6.307049 5.420259 4.088523 6.224692 3.675549 5.947992 4.775199 2.140433 3.398527 1.082735 3.874358 2.166738 3.409485 6.134125 7.649718 7.136351 7.895556 8.121064 5.367425 6.586337 4.980120 3.379652 7.155371 6.820573 3.677980 7.267250 6.844258 4.928065 4.282177 0.000000 7.966798 6.665475 5.750291 7.533783 4.562513 5.073984 5.764135 6.253128 5.730944 3.696127 5.402769 6.488864 6.413151 6.444247 5.979377 4.953629 6.932648 5.059799 7.003705 6.154399 3.384867 2.144555 3.876140 1.084327 3.398150 2.155641 6.571067 7.193863 5.339746 6.754145 5.913007 3.010953 3.906031 3.552610 4.497912 6.610649 7.462245 4.389831 7.811960 7.924963 6.534625 2.485352 4.958638 0.000000 6.692827 4.669087 6.582034 8.501326 4.527542 5.742357 5.372447 6.690133 6.455966 5.278573 4.418701 7.283926 4.999544 7.504316 6.955123 5.632878 8.012819 5.566985 7.953063 6.834180 3.384448 3.877712 2.147379 3.398926 1.084449 2.154726 5.704866 7.551919 5.902126 7.019226 7.267829 4.571934 6.215564 5.052307 3.433821 8.227275 8.139984 4.856151 9.021907 8.929077 7.070645 4.961245 2.493228 4.297928 0.000000 7.697468 6.244339 6.560744 8.316576 5.252652 5.155596 5.463890 6.474910 5.568000 4.312245 5.024638 7.136471 6.051543 7.557052 7.177237 5.968054 8.295770 6.086390 8.371072 7.365814 3.862686 3.401957 3.402649 2.155031 2.154027 1.084178 5.936665 7.315979 4.851811 6.386941 6.099578 3.313163 4.948128 4.402002 4.021484 7.990060 8.411520 5.140761 9.243345 9.364820 7.696575 4.305377 4.308490 2.484887 2.485021 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3545,-1.3234,2.4079;-.3678,-.3324,2.8544;1.2181,-1.2304,-.9575;3.1876,-2.1452,-1.5344;-3.3728,.1634,.2952;2.682,1.4818,-1.0556;2.6231,1.0342,.3746;3.1811,.0733,-.6917;3.7704,2.4697,-1.4353;1.4019,1.6695,-1.8447;1.3381,.8162,1.0879;2.5476,-1.1986,-1.1039;1.1403,-.135,1.9938;.5344,-2.4581,-1.2837;-.9349,-2.2943,-.9858;-1.4526,-1.0979,-.4947;-1.7899,-3.3802,-1.2061;-2.8184,-.9893,-.2365;-3.1505,-3.2596,-.933;-3.6778,-2.0626,-.4486;-2.7551,1.3866,.0552;-2.5351,1.834,-1.247;-2.4242,2.1742,1.1522;-1.9628,3.0881,-1.4452;-1.8558,3.431,.9417;-1.6196,3.8892,-.3541;3.4097,1.4147,1.0223;4.258,-.0369,-.6805;3.4211,3.4944,-1.2703;4.6785,2.3223,-.8454;4.0299,2.3675,-2.4937;1.0295,2.6869,-1.6951;1.5953,1.5362,-2.9136;.6141,.9776,-1.5574;.5109,1.4896,.885;.6956,-2.6876,-2.3406;.9641,-3.2704,-.6915;-.8013,-.2597,-.3054;-1.3916,-4.3147,-1.5875;-3.8116,-4.1023,-1.103;-4.7346,-1.9531,-.2356;-2.8025,1.2017,-2.0854;-2.6076,1.7976,2.1506;-1.7851,3.4389,-2.4557;-1.5925,4.0468,1.7947;-1.1717,4.8635,-.5143; 0.2095610 0.1671680 0.1385241 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= 1210 RedAO= T EigKep= 1.19D-06 NBF= 1210 NBsUse= 1204 1.00D-06 EigRej= 8.83D-07 NBFU= 1204 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= 1361 1361 1361 1361 1361 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71633168986 -1958.79287153797 -0.076539848107 -1958.79252186169 0.000349676279 -1958.79337382048 -0.000851958795 -1958.79340409167 -0.000030271190 -1958.79340858346 -0.000004491786 -1958.79340920103 -0.000000617568 -1958.79340922863 -0.000000027601 -1958.79340923151 -0.000000002879 -1958.79340923218 -0.000000000674 -1958.79340923242 -0.000000000239 -1958.79340923247 -0.000000000055 -1958.79340923 12 1.951754104121e+03 -1.011228347947e+04 3.448012853466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320865556 LenY= 11318998234 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. PT27402.500S Sun Sep 8 05:10:44 2024 -101.57004 -101.56798 -19.17401 -19.16761 -19.11546 -10.30896 -10.28511 -10.23986 -10.23826 -10.23294 -10.20265 -10.19803 -10.19673 -10.19291 -10.19233 -10.17950 -10.17950 -10.17856 -10.17786 -10.17660 -10.17464 -10.17280 -10.17247 -10.17142 -10.15947 -10.15654 -9.48467 -9.48269 -7.24863 -7.24678 -7.23990 -7.23942 -7.23774 -7.23747 -1.11495 -1.08162 -1.02357 -0.91978 -0.88754 -0.86988 -0.85727 -0.84002 -0.79029 -0.76934 -0.76323 -0.75501 -0.74006 -0.73340 -0.71159 -0.69054 -0.65740 -0.63991 -0.61959 -0.60787 -0.58815 -0.58453 -0.56412 -0.54768 -0.54314 -0.51461 -0.50266 -0.49820 -0.49511 -0.49105 -0.48630 -0.47997 -0.47426 -0.46404 -0.45271 -0.44689 -0.43930 -0.43540 -0.43421 -0.42922 -0.42181 -0.41373 -0.40677 -0.40384 -0.39780 -0.39010 -0.38403 -0.38140 -0.37655 -0.36969 -0.36718 -0.36064 -0.35876 -0.34855 -0.34476 -0.34354 -0.33629 -0.33386 -0.32117 -0.31625 -0.31231 -0.29982 -0.27776 -0.26689 -0.26002 -0.25439 -0.25289 -0.23012 -0.03197 -0.02619 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0.32311 0.32540 0.33070 0.33282 0.33551 0.33899 0.34070 0.34252 0.34341 0.34703 0.34977 0.35383 0.35583 0.36000 0.36293 0.36607 0.36709 0.36911 0.37364 0.37990 0.38372 0.38606 0.38894 0.39148 0.39634 0.39913 0.40108 0.40675 0.40956 0.41056 0.41479 0.41749 0.42243 0.42707 0.43049 0.43157 0.43477 0.43658 0.44062 0.44326 0.44475 0.45192 0.45597 0.45875 0.46212 0.46734 0.47416 0.47612 0.47784 0.48095 0.48705 0.48896 0.49141 0.49425 0.50066 0.50373 0.50513 0.50677 0.51148 0.51469 0.52101 0.52123 0.52642 0.52675 0.53688 0.53748 0.54167 0.54394 0.55016 0.55119 0.55667 0.55976 0.56308 0.56381 0.56783 0.56963 0.57097 0.57479 0.57709 0.58046 0.58422 0.58631 0.58723 0.59246 0.59379 0.59563 0.59783 0.59930 0.60513 0.60680 0.60701 0.61104 0.61280 0.61875 0.61923 0.62010 0.62288 0.62548 0.63097 0.63236 0.63602 0.63867 0.63984 0.64614 0.64901 0.65523 0.65609 0.66156 0.66630 0.66789 0.67116 0.67294 0.67378 0.67753 0.68061 0.68942 0.69196 0.69356 0.69984 0.70279 0.70733 0.70909 0.71100 0.71747 0.72531 0.72874 0.73205 0.73504 0.73856 0.74011 0.74846 0.75298 0.75742 0.76052 0.76387 0.76613 0.76872 0.77470 0.78040 0.78577 0.78902 0.79103 0.79905 0.79935 0.80021 0.80489 0.81009 0.81791 0.82389 0.82873 0.83105 0.83558 0.83772 0.84385 0.84754 0.85892 0.86360 0.86525 0.86601 0.87258 0.87642 0.88927 0.89162 0.89425 0.89901 0.90301 0.90853 0.90955 0.91365 0.92214 0.92801 0.93625 0.93981 0.94057 0.95116 0.95731 0.96098 0.96560 0.96957 0.97669 0.98433 0.98983 0.99246 1.00047 1.00334 1.00959 1.01324 1.01925 1.02728 1.03114 1.04129 1.04769 1.04975 1.05359 1.05868 1.06411 1.06772 1.07574 1.08127 1.08468 1.08909 1.09205 1.09986 1.10063 1.10987 1.11206 1.11611 1.12012 1.12339 1.12435 1.13221 1.13774 1.13979 1.14079 1.14269 1.14515 1.15293 1.15561 1.15904 1.17009 1.17023 1.17549 1.17732 1.18174 1.18470 1.18569 1.19472 1.19997 1.20228 1.20613 1.20847 1.21016 1.21556 1.22121 1.22471 1.22685 1.22892 1.23450 1.23854 1.24175 1.24354 1.25144 1.25170 1.25559 1.25624 1.26340 1.26513 1.27286 1.27444 1.27686 1.27894 1.28865 1.29059 1.29704 1.30017 1.30231 1.30360 1.31058 1.31383 1.31795 1.31937 1.32442 1.32662 1.33115 1.33497 1.33730 1.34213 1.35057 1.35335 1.35500 1.35924 1.36100 1.36331 1.37068 1.37301 1.37616 1.37984 1.38268 1.38698 1.39289 1.39560 1.39893 1.40292 1.40720 1.41125 1.41454 1.41474 1.41686 1.42528 1.43143 1.43220 1.43559 1.43999 1.44305 1.44801 1.45247 1.45524 1.45874 1.46106 1.46664 1.47263 1.47769 1.48115 1.48291 1.48840 1.49352 1.49708 1.50067 1.50399 1.50973 1.51359 1.52305 1.52467 1.52710 1.53390 1.54038 1.54206 1.54626 1.55391 1.56152 1.56352 1.57111 1.57589 1.57998 1.58291 1.58891 1.59525 1.59695 1.60865 1.61189 1.62136 1.62984 1.63112 1.63392 1.63776 1.64170 1.65303 1.66290 1.67040 1.67458 1.67739 1.68641 1.69285 1.69794 1.70772 1.70985 1.72236 1.72622 1.73015 1.73536 1.74455 1.75108 1.75877 1.76144 1.77919 1.78159 1.78950 1.79910 1.79972 1.80943 1.82095 1.82860 1.83362 1.84204 1.84777 1.85848 1.86361 1.86998 1.87520 1.88528 1.89043 1.89804 1.91430 1.91676 1.91762 1.93202 1.93531 1.94224 1.94558 1.95090 1.95893 1.97256 1.98458 1.99667 2.00046 2.00713 2.01060 2.02099 2.02828 2.03547 2.03890 2.04911 2.05607 2.06222 2.06712 2.07105 2.07435 2.07937 2.08587 2.09378 2.10463 2.10990 2.11366 2.12163 2.12378 2.12843 2.13624 2.14120 2.14696 2.15696 2.16252 2.17246 2.17435 2.17594 2.18393 2.19040 2.19443 2.20223 2.20506 2.22500 2.22713 2.23501 2.24862 2.25324 2.26510 2.27418 2.28121 2.29494 2.30201 2.32268 2.33024 2.33650 2.34532 2.36337 2.36825 2.37496 2.37883 2.38444 2.39047 2.39917 2.41166 2.41643 2.42396 2.42842 2.43818 2.44611 2.45072 2.45264 2.46233 2.47938 2.48375 2.48924 2.49400 2.50450 2.50873 2.51799 2.52716 2.54430 2.55199 2.55578 2.57066 2.58439 2.60517 2.61861 2.63356 2.63849 2.65573 2.66308 2.66956 2.68132 2.70425 2.70612 2.72750 2.74424 2.75911 2.77086 2.77794 2.78814 2.79040 2.80249 2.81372 2.81723 2.82349 2.83423 2.84052 2.84475 2.85250 2.85703 2.86170 2.86572 2.87156 2.87530 2.87882 2.88914 2.89510 2.89709 2.90289 2.90713 2.91699 2.91977 2.92418 2.92804 2.93428 2.93912 2.94524 2.94946 2.95431 2.95694 2.95943 2.96272 2.98039 2.98697 2.99161 2.99865 3.01167 3.01678 3.01874 3.02899 3.03083 3.03859 3.04542 3.05680 3.06183 3.06401 3.07620 3.08789 3.09013 3.09615 3.10050 3.10582 3.10701 3.11583 3.12839 3.13043 3.14481 3.15260 3.15659 3.16771 3.17702 3.18538 3.18900 3.19685 3.20092 3.21049 3.21227 3.22380 3.22845 3.23486 3.23980 3.24555 3.25114 3.25683 3.26487 3.27118 3.27498 3.28109 3.28617 3.28876 3.29489 3.30309 3.30989 3.31738 3.32081 3.32382 3.32756 3.33189 3.33913 3.35017 3.35507 3.35969 3.36913 3.37859 3.38216 3.38707 3.39453 3.40458 3.41164 3.41837 3.42913 3.43191 3.44030 3.44881 3.46022 3.46160 3.47709 3.48108 3.49474 3.50064 3.50469 3.50764 3.51416 3.52044 3.52858 3.53430 3.54490 3.54888 3.56249 3.56727 3.57319 3.58055 3.58555 3.59058 3.59843 3.60075 3.60770 3.62035 3.62488 3.62965 3.64112 3.65298 3.65446 3.65601 3.66008 3.68959 3.69225 3.69504 3.70620 3.71023 3.71103 3.72465 3.73310 3.74049 3.74305 3.74937 3.76649 3.77141 3.77863 3.78431 3.78795 3.80525 3.80557 3.81111 3.81613 3.82072 3.82931 3.83987 3.85027 3.85244 3.87106 3.87839 3.89211 3.90725 3.91945 3.92683 3.93959 3.95307 3.95940 3.97202 3.98140 3.99541 4.00779 4.01107 4.02781 4.04463 4.04974 4.05505 4.09790 4.12339 4.12699 4.14288 4.15378 4.17358 4.17793 4.19444 4.20813 4.21624 4.22303 4.23386 4.23654 4.24365 4.27458 4.27905 4.28731 4.30363 4.31150 4.31538 4.31994 4.32401 4.32489 4.33591 4.34203 4.35282 4.35927 4.36030 4.37097 4.37731 4.38570 4.39223 4.39544 4.39801 4.40358 4.40992 4.41732 4.43838 4.44754 4.45204 4.45420 4.45961 4.47310 4.47950 4.48648 4.48886 4.49574 4.50235 4.51209 4.52371 4.53354 4.53795 4.54989 4.56361 4.57031 4.57278 4.57788 4.58167 4.58651 4.59607 4.60149 4.60559 4.62118 4.62424 4.63294 4.63693 4.64476 4.66642 4.68829 4.70626 4.71604 4.73096 4.74657 4.75146 4.75693 4.77103 4.78800 4.79520 4.81325 4.82359 4.82608 4.86499 4.86886 4.89021 4.90448 4.92950 4.95971 4.98102 4.99278 5.00711 5.02019 5.03690 5.08473 5.10164 5.15957 5.18206 5.19828 5.20086 5.21559 5.22280 5.24519 5.25018 5.26569 5.27206 5.27730 5.29040 5.30781 5.31869 5.33222 5.33849 5.35439 5.38163 5.41302 5.43002 5.46194 5.46465 5.50386 5.51185 5.52244 5.54681 5.56223 5.56548 5.58867 5.60213 5.62210 5.64324 5.65889 5.69767 5.71393 5.72120 5.76255 5.78257 5.78438 5.78737 5.82195 5.82950 5.85083 5.88237 5.89329 5.91168 5.91804 5.92922 5.93659 5.94267 5.95026 5.97523 5.98822 5.99847 6.00814 6.01253 6.02330 6.03394 6.12546 6.16620 6.21541 6.24639 6.33233 6.46520 6.48699 6.60740 6.65589 6.68347 6.78711 6.82508 6.95310 7.10079 7.11747 7.12410 7.14428 7.14513 7.15130 7.16210 7.17296 7.18929 7.19244 7.21053 7.21921 7.23220 7.24441 7.24979 7.26399 7.28536 7.30224 7.30306 7.30729 7.31696 7.32553 7.33662 7.34491 7.35680 7.36273 7.37002 7.37864 7.38920 7.41136 7.42152 7.42921 7.43210 7.44650 7.45466 7.45705 7.47221 7.48010 7.49023 7.50497 7.52696 7.53577 7.54125 7.55638 7.57037 7.57370 7.60325 7.61973 7.62682 7.63621 7.64554 7.65814 7.66277 7.68950 7.69508 7.71239 7.71546 7.73428 7.80786 7.84160 7.86464 7.87544 7.90403 7.91472 7.91707 7.94926 7.95287 7.96393 7.96684 7.98000 7.98292 7.98470 8.00411 8.01849 8.02952 8.06200 8.06756 8.10785 8.12389 8.12592 8.13402 8.14418 8.19567 8.21411 8.23030 8.25495 8.28704 8.30325 8.31234 8.31714 8.35582 8.38798 8.42127 8.46609 8.47910 8.50264 8.51656 8.60078 8.63565 8.67285 8.72592 8.74812 8.82581 9.04601 9.38571 9.40104 10.07694 10.10782 14.39539 14.46163 14.47836 14.49574 14.50469 14.54340 14.57284 14.63725 14.68558 14.80430 14.98571 15.06406 15.11072 15.12265 15.26556 23.98095 24.07125 24.11201 24.34280 24.44958 24.46701 24.55006 24.64380 24.76189 24.96807 24.97213 24.98506 24.99693 25.14477 25.38510 25.39376 25.40653 25.41855 25.73714 25.80480 25.81034 26.23675 26.34881 26.76137 26.88127 28.04198 28.44170 50.26263 50.30763 50.49484 216.09807 216.14332 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.656683 -0.738461 -0.260908 -0.820627 -0.872868 -0.122794 0.452487 -0.165026 -0.266318 -0.639884 0.341858 0.691743 0.032390 0.182992 0.550818 -0.268936 -0.514949 0.234312 -0.295700 -0.199279 0.832018 -0.070590 -0.371774 -0.133533 -0.304433 -0.311340 0.139080 0.158028 0.160088 0.158357 0.157600 0.187522 0.155973 0.262606 0.298770 0.183840 0.189368 0.406047 0.151776 0.151903 0.155936 0.162615 0.169784 0.147537 0.146005 0.152649 -0.00000 -0.2635 4.4782 -1.6994 4.7971 -176.1417 -155.6878 -168.5892 20.0239 5.7835 -0.4696 -9.3355 11.1185 -1.7830 20.0239 5.7835 -0.4696 24.4723 -6.2437 -3.0304 -21.7270 18.9803 23.9871 -12.7365 21.6408 -4.1174 -26.5828 -5737.7669 -4026.6762 -2395.5971 348.0732 104.7480 133.0202 41.8050 -35.5057 -23.1856 -1751.9546 -1388.7104 -1083.9632 -67.8353 67.7946 -4.0966 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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) GINC-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Permethrin-cisCONF148 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7934092 RMSD=4.394e-09 Dipole=-1.1146049,-0.9844885,-1.1620769 Quadrupole=16.7493767,-16.3821983,-0.3671784,4.5460827,1.9251622,0.688065 PG=C01 [X(C21H20Cl2O3)] 0 -1.056278509 2.0157422345 2.8245927582 0 -0.1042395524 -0.7561171485 2.7712652945 0 0.2205017955 1.9108575617 -0.4897801453 0 -0.2761796566 4.0973545316 -0.6350926761 0 1.9407502031 -2.7162138627 -0.021873647 0 -2.7165602206 1.4011205154 -1.278784667 0 -2.6060671153 1.2821332952 0.2122019994 0 -2.0645763748 2.54485203 -0.4836837209 0 -4.0842219137 1.7193331268 -1.8556878188 0 -1.8825219156 0.5076812458 -2.1746213884 0 -1.7404397444 0.2678907902 0.8675079358 0 -0.6388641812 2.934719587 -0.5468270728 0 -1.072558442 0.4753606214 1.9969261617 0 1.6305975294 2.2152117109 -0.487412553 0 2.408570569 0.9301786329 -0.3529558215 0 1.7709085628 -0.3056964975 -0.2718955939 0 3.8058254508 0.9931575147 -0.3031439041 0 2.5296871785 -1.4691724523 -0.1519041816 0 4.5496334274 -0.1773318423 -0.1721579115 0 3.9189681822 -1.4191678383 -0.0983108301 0 0.6791920902 -2.9310742677 -0.5672896544 0 0.4410919089 -2.7207853184 -1.9249616461 0 -0.3161418542 -3.4223650879 0.2701004173 0 -0.821520422 -2.9988975192 -2.442744561 0 -1.5760296921 -3.7020718359 -0.2604300452 0 -1.8336816318 -3.4876130493 -1.6141364844 0 -3.514614268 1.491395471 0.7722553202 0 -2.6836373968 3.425260519 -0.3662508175 0 -4.6452317835 0.7939349439 -2.0235242872 0 -4.6708830386 2.354596703 -1.1873242008 0 -3.9856835395 2.2336347779 -2.8169094997 0 -2.4203255529 -0.4271953002 -2.3565674679 0 -1.7161598476 0.9931915969 -3.1412500841 0 -0.9119109565 0.2602477285 -1.7519284458 0 -1.6651579466 -0.7181369232 0.4191276106 0 1.8868592458 2.7316532083 -1.416483496 0 1.8454706827 2.8899827197 0.3454670586 0 0.6944391902 -0.3655134586 -0.2926497186 0 4.3073800899 1.9533599771 -0.3647399467 0 5.6321582571 -0.1268389308 -0.1323385911 0 4.4848719536 -2.3380784247 -0.0003870406 0 1.2336084987 -2.3379139486 -2.5571309674 0 -0.0992308645 -3.5744417853 1.3199273584 0 -1.0134003456 -2.8326029354 -3.4969239226 0 -2.3563144784 -4.0815560153 0.3900912628 0 -2.8155477425 -3.6996517506 -2.0220826986