Gaussian 16 GINC-BELVIS24 VALENTIN Optimization Permethrin CONF8 water EM64L-G16RevC.01 11-May-2023 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=Water) 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:2.8592,.3423,-2.2223;4.514,.8405,.0864;-1.7953,-2.0939,.9863;-1.2973,-2.2942,-1.1851;-2.0742,2.8278,-.2353;1.4306,-3.3694,-.0237;1.5834,-1.9409,-.4576;.4426,-2.3323,.4669;2.345,-3.9445,1.0311;1.038,-4.381,-1.0723;2.6455,-1.0748,.0656;-.9432,-2.2473,-.0305;3.2459,-.0994,-.6046;-3.1751,-1.9168,.6895;-3.5164,-.5165,.2515;-2.5741,.5038,.2305;-4.8337,-.2482,-.1085;-2.9555,1.7851,-.1516;-5.2006,1.0348,-.4823;-4.2685,2.0609,-.5057;-.8468,2.7454,.3828;.2864,2.8747,-.4042;-.7473,2.5948,1.7598;1.5375,2.861,.198;.5092,2.5652,2.3467;1.6542,2.6968,1.5707;1.2837,-1.7505,-1.4819;.5595,-2.0551,1.5082;3.2998,-4.2388,.5926;2.5466,-3.2524,1.8472;1.8919,-4.8358,1.468;.4257,-5.1726,-.6374;.4916,-3.9495,-1.9074;1.9374,-4.8472,-1.4779;2.9777,-1.2373,1.0839;-3.5114,-2.6432,-.0532;-3.6923,-2.1455,1.6214;-1.5477,.3147,.5141;-5.5716,-1.0411,-.092;-6.2263,1.2432,-.7568;-4.5539,3.0633,-.7983;.191,2.9939,-1.4759;-1.6383,2.5002,2.3679;2.4221,2.9746,-.4138;.591,2.4437,3.4188;2.6305,2.6752,2.0358; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084659/Gau-19665.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084659/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/water/CONF8/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF8 water 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 1.7209 1.7231 1.3355 1.4224 1.2085 1.3678 1.3767 1.5008 1.5141 1.5098 1.509 1.5197 1.4669 1.0841 1.4748 1.0839 1.0912 1.0889 1.0911 1.0913 1.0872 1.0912 1.327 1.0835 1.5065 1.092 1.0901 1.389 1.3917 1.3903 1.0815 1.3858 1.0833 1.3877 1.3864 1.082 1.0824 1.3857 1.3887 1.3885 1.0825 1.3872 1.0829 1.3874 1.0815 1.3894 1.0821 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 118.3193 120.0885 120.192 117.6237 115.4527 120.9693 112.8126 122.1805 114.3414 118.5983 114.3615 115.6875 122.9141 114.587 119.0376 115.9466 114.2456 110.6039 113.1796 109.8407 108.0991 107.6946 107.2193 110.8146 113.4823 109.2893 108.1799 107.4977 107.352 125.5523 117.9484 116.4991 123.0135 110.4488 126.535 113.7239 124.1731 122.1011 113.3403 110.974 104.8217 110.5331 109.6369 107.2028 122.2395 117.9628 119.7774 119.6696 120.7605 119.5688 119.923 119.9796 120.0969 122.8625 116.2647 120.8526 120.7821 119.8464 119.3712 118.994 120.1651 120.8406 117.9369 121.029 120.9779 119.3127 120.0312 120.6537 119.1242 120.4881 120.3876 120.4001 119.3798 120.2194 120.5377 119.3508 120.1107 119.6373 120.247 120.1153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2.9512 176.4882 -78.7311 46.3355 161.7448 -16.9835 164.6437 121.3626 -61.3387 2.8942 150.7571 -141.2757 6.5872 -141.4907 5.0329 0.3619 146.8855 -81.0744 40.3928 160.1842 -150.385 -28.9179 90.8736 64.685 -173.8479 -54.0565 -147.4559 -25.5125 94.2602 -76.9301 45.0133 164.786 65.8364 -172.2201 -52.4474 134.1054 -8.3117 -7.9692 -150.3864 147.7028 -32.1626 -141.3504 38.7841 0.2376 -179.6279 134.5601 -46.025 -155.0894 24.3255 -12.0658 167.3491 1.0217 -178.4554 -179.1111 1.4118 -3.8598 177.785 -129.1634 52.4814 112.8698 -65.4854 -178.3936 1.2194 -0.0673 179.5456 178.2168 -1.5157 -0.1804 -179.9129 -177.9272 0.373 2.4552 -179.2446 0.1284 -179.6753 179.8606 0.057 177.9847 -1.7942 -0.4231 179.7979 0.1712 179.9486 179.9758 -0.2468 176.9048 -2.5396 -0.3953 -179.8398 -177.6583 2.4311 -0.4419 179.6475 1.0943 -179.2189 -179.4647 0.222 0.5917 -179.7316 -179.4976 0.1791 -0.9484 179.2981 179.3675 -0.3859 0.0963 179.8501 -179.5779 0.1759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2646.5347052983 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= 1.08D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 8.23D-07 NBFU= 706 Berny optimization. local minimum Step number 51 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00254 0.00277 0.00409 0.00611 0.00908 0.01580 0.01861 0.01943 0.02009 0.02086 0.02098 0.02187 0.02205 0.02240 0.02248 0.02251 0.02257 0.02260 0.02263 0.02273 0.02281 0.02294 0.02327 0.02338 0.02354 0.02427 0.02535 0.02860 0.03010 0.03623 0.04039 0.04085 0.05144 0.05399 0.05574 0.05600 0.05907 0.05934 0.06838 0.07484 0.08349 0.09343 0.10490 0.10721 0.12083 0.12833 0.15369 0.15554 0.15773 0.15924 0.15977 0.15987 0.15995 0.16003 0.16009 0.16012 0.16030 0.16045 0.16062 0.16090 0.16120 0.16188 0.16248 0.16566 0.18122 0.19101 0.21377 0.21903 0.22152 0.22294 0.22719 0.23119 0.23587 0.23705 0.23861 0.24479 0.24692 0.25300 0.25726 0.26895 0.27375 0.28827 0.30749 0.31368 0.31613 0.31987 0.32795 0.34077 0.34523 0.34665 0.34677 0.34679 0.34687 0.34833 0.34961 0.35104 0.35302 0.35521 0.35567 0.35605 0.35618 0.35653 0.35687 0.35703 0.35748 0.35763 0.35891 0.35991 0.36273 0.37045 0.37136 0.40019 0.42447 0.43028 0.43376 0.44552 0.45584 0.46931 0.47319 0.47653 0.47808 0.47893 0.48294 0.48687 0.49831 0.50434 0.57164 0.63099 0.68092 1.00685 2.25227 -2.41024279e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 3.30834 3.31161 2.55761 2.73690 2.30080 2.62898 2.63846 2.86638 2.89374 2.86591 2.86375 2.88464 2.78079 2.04727 2.79058 2.04566 2.06823 2.06152 2.06720 2.06841 2.05934 2.06755 2.51456 2.04859 2.85668 2.06162 2.06080 2.63311 2.64275 2.63343 2.04414 2.63372 2.04948 2.62918 2.63511 2.04848 2.04696 2.63503 2.62701 2.63117 2.04684 2.63808 2.04735 2.63905 2.04675 2.63503 2.04862 2.04682 2.04901 2.07007 2.09400 2.04738 2.02628 2.09536 1.98022 2.12753 1.99096 2.07583 1.99159 2.02278 2.11444 2.00751 2.08368 2.04297 1.99242 1.91934 1.96768 1.91502 1.89079 1.88414 1.88469 1.92450 1.96405 1.90790 1.89291 1.88372 1.88874 2.18948 2.05889 2.03475 2.14429 1.93202 2.20682 1.98189 2.16727 2.13402 1.97255 1.91212 1.81348 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-0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.30834 3.31161 2.55762 2.73690 2.30079 2.62899 2.63845 2.86637 2.89374 2.86591 2.86376 2.88464 2.78079 2.04727 2.79057 2.04566 2.06823 2.06152 2.06720 2.06841 2.05934 2.06755 2.51456 2.04859 2.85668 2.06162 2.06080 2.63311 2.64275 2.63343 2.04414 2.63372 2.04948 2.62918 2.63512 2.04848 2.04696 2.63503 2.62702 2.63118 2.04684 2.63807 2.04735 2.63904 2.04675 2.63503 2.04862 2.04681 2.04901 2.07010 2.09400 2.04738 2.02629 2.09535 1.98022 2.12752 1.99097 2.07582 1.99159 2.02279 2.11444 2.00752 2.08367 2.04297 1.99242 1.91934 1.96768 1.91502 1.89079 1.88414 1.88469 1.92450 1.96405 1.90790 1.89291 1.88372 1.88874 2.18948 2.05889 2.03475 2.14429 1.93201 2.20682 1.98188 2.16727 2.13403 1.97254 1.91212 1.81348 1.93341 1.93120 1.89644 2.11460 2.07795 2.09038 2.08687 2.10474 2.09142 2.09314 2.09218 2.09784 2.12335 2.04286 2.11613 2.10634 2.09204 2.08463 2.07306 2.08881 2.12126 2.11244 2.05253 2.11708 2.07742 2.09379 2.11192 2.07895 2.08520 2.11903 2.10264 2.08247 2.09806 2.10069 2.08493 2.09754 2.08953 2.09618 2.09747 -0.03302 3.11949 -1.31446 0.85062 2.87445 0.56916 -2.61603 0.89586 -2.29635 0.04983 2.62072 -2.47369 0.09721 -2.45877 0.05590 0.03197 2.54663 -1.44050 0.67153 2.77275 -2.64497 -0.53294 1.56829 1.10515 -3.06601 -0.96478 -2.64500 -0.52907 1.56999 -1.43109 0.68484 2.78390 1.07558 -3.09168 -0.99261 2.38612 -0.13736 -0.10232 -2.62580 2.28802 -0.84095 -2.75043 0.40378 -0.27326 2.88095 2.16535 -0.96484 -2.89469 0.25830 -0.35429 2.79870 0.00890 -3.13571 3.13802 -0.00658 -0.27586 2.89001 -2.42922 0.73664 1.74956 -1.36775 -3.14013 0.02048 -0.02298 3.13763 3.11598 -0.03231 -0.00168 3.13321 3.12679 0.03061 -0.03367 -3.12985 0.01954 3.14079 -3.11533 0.00593 -3.11113 0.04112 -0.01294 3.13931 -0.01226 3.11848 -3.13360 -0.00287 3.09988 -0.05288 0.01078 3.14121 -3.09370 0.05097 -0.00287 -3.14138 -0.00904 3.13892 -3.13935 0.00861 -0.00689 -3.14027 3.13157 -0.00181 -0.00048 3.13978 3.13468 -0.00824 0.00855 -3.13171 -3.14131 0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.000861 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.333263e-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 1.7507 1.7524 1.3534 1.4483 1.2175 1.3912 1.3962 1.5168 1.5313 1.5166 1.5154 1.5265 1.4715 1.0834 1.4767 1.0825 1.0945 1.0909 1.0939 1.0946 1.0898 1.0941 1.3306 1.0841 1.5117 1.091 1.0905 1.3934 1.3985 1.3936 1.0817 1.3937 1.0845 1.3913 1.3944 1.084 1.0832 1.3944 1.3902 1.3924 1.0831 1.396 1.0834 1.3965 1.0831 1.3944 1.0841 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 117.3996 118.6065 119.9776 117.306 116.0976 120.055 113.4581 121.8983 114.0737 118.9363 114.1098 115.8969 121.1486 115.022 119.3859 117.0535 114.1572 109.9701 112.7397 109.7224 108.3342 107.9533 107.9848 110.2659 112.5319 109.3145 108.4556 107.9293 108.2168 125.4481 117.9659 116.5823 122.8588 110.6966 126.4413 113.554 124.1753 122.2706 113.0186 109.5563 103.9045 110.7761 110.6495 108.6579 121.1573 119.0582 119.7699 119.5688 120.5923 119.8299 119.928 119.8732 120.1977 121.6595 117.047 121.2452 120.6845 119.8649 119.4405 118.7776 119.6801 121.5394 121.0324 117.6027 121.2997 119.0274 119.965 121.0044 119.1149 119.4731 121.4118 120.4719 119.3171 120.2099 120.3604 119.4577 120.1802 119.7216 120.102 120.1763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.8901 178.7359 -75.3114 48.7387 164.6951 32.5977 -149.8986 51.346 -131.5531 2.8556 150.1566 -141.7306 5.5704 -140.8763 3.2027 1.8328 145.9117 -82.5369 38.4733 158.8646 -151.5475 -30.5373 89.854 63.3176 -175.6722 -55.2808 -151.551 -30.3172 89.9502 -81.9992 39.2347 159.5021 61.6226 -177.1435 -56.8761 136.7143 -7.8708 -5.8628 -150.4478 131.0935 -48.1836 -157.588 23.1349 -15.6562 165.0667 124.0655 -55.281 -165.8533 14.8003 -20.2987 160.3549 0.5096 -179.663 179.7957 -0.3769 -15.8088 165.5818 -139.1875 42.2031 100.2396 -78.3698 -179.9169 1.1733 -1.3173 179.7729 178.533 -1.8513 -0.096 179.5197 179.1541 1.7547 -1.9277 -179.3271 1.1195 179.9541 -178.495 0.3397 -178.2564 2.3546 -0.7418 179.8693 -0.7021 178.675 -179.5416 -0.1645 177.6115 -3.0289 0.6184 179.9779 -177.2573 2.9193 -0.1647 -179.988 -0.5181 179.8467 -179.8708 0.494 -0.3945 -179.9239 179.4253 -0.1041 -0.028 179.8956 179.604 -0.4724 0.4904 -179.4331 -179.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0548671345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.8592,.3423,-2.2223;4.514,.8405,.0864;-1.7953,-2.0939,.9863;-1.2973,-2.2942,-1.1851;-2.0742,2.8278,-.2353;1.4306,-3.3694,-.0237;1.5834,-1.9409,-.4576;.4426,-2.3323,.4669;2.345,-3.9445,1.0311;1.038,-4.381,-1.0723;2.6455,-1.0748,.0656;-.9432,-2.2473,-.0305;3.2459,-.0994,-.6046;-3.1751,-1.9168,.6895;-3.5164,-.5165,.2515;-2.5741,.5038,.2305;-4.8337,-.2482,-.1085;-2.9555,1.7851,-.1516;-5.2006,1.0348,-.4823;-4.2685,2.0609,-.5057;-.8468,2.7454,.3828;.2864,2.8747,-.4042;-.7473,2.5948,1.7598;1.5375,2.861,.198;.5092,2.5652,2.3467;1.6542,2.6968,1.5707;1.2837,-1.7505,-1.4819;.5595,-2.0551,1.5082;3.2998,-4.2388,.5926;2.5466,-3.2524,1.8472;1.8919,-4.8358,1.468;.4257,-5.1726,-.6374;.4916,-3.9495,-1.9074;1.9374,-4.8472,-1.4779;2.9777,-1.2373,1.0839;-3.5115,-2.6432,-.0532;-3.6923,-2.1455,1.6214;-1.5477,.3147,.5141;-5.5716,-1.0411,-.092;-6.2263,1.2432,-.7568;-4.5539,3.0632,-.7983;.191,2.9939,-1.4759;-1.6383,2.5002,2.3679;2.4221,2.9746,-.4138;.5911,2.4437,3.4188;2.6305,2.6752,2.0358; 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5.081103 5.220309 4.217148 2.834043 5.009888 2.377920 4.757169 3.600920 0.000000 4.041895 4.717052 5.563577 5.462151 2.367120 6.359418 4.987414 5.281645 7.266277 7.324983 4.624313 5.280743 4.200424 6.011369 5.137262 3.769169 6.004635 3.429411 5.787816 4.628206 1.385725 0.000000 5.825556 5.793008 4.866250 5.733844 2.407303 6.595142 5.560710 5.231064 7.270203 7.737555 5.277101 5.166213 5.366067 5.233961 4.429797 3.169882 5.317118 3.030666 5.224196 4.220940 1.388734 2.414504 0.000000 3.734714 3.599225 6.023266 6.043595 3.637705 6.235273 4.846639 5.314306 6.903714 7.369483 4.090974 5.683391 3.510954 6.728850 6.078838 4.739493 7.096000 4.633172 7.014240 5.902975 2.394176 1.388487 2.780372 0.000000 5.598163 4.911413 5.372983 6.273052 3.661898 6.456615 5.415095 5.246372 6.890407 7.760115 4.797669 5.560709 4.827010 6.033997 5.485690 4.270215 6.518451 4.342133 6.553421 5.587242 2.393313 2.777229 1.387156 2.400428 0.000000 4.624084 3.718525 5.932213 6.419948 4.144791 6.276231 5.062322 5.289484 6.698917 7.580247 4.180128 5.809876 3.883839 6.736745 6.229026 4.948121 7.320209 5.004622 7.346086 6.308263 2.769113 2.408848 2.411084 1.387432 1.389433 0.000000 2.722146 4.428027 3.961086 2.654360 5.812968 2.183762 1.084092 2.200872 3.500754 2.673471 2.169232 2.704169 2.710328 4.962206 5.250622 4.785141 6.447211 5.678098 7.127693 6.804982 5.313142 4.852649 5.789261 4.914514 5.821004 5.406875 0.000000 4.995195 5.103273 2.412244 3.280000 5.815336 2.198367 2.219375 1.083886 2.643004 3.506803 2.719053 2.159300 3.937615 3.825727 4.534294 4.242631 5.913135 5.464099 6.832863 6.656334 5.127224 5.294695 4.836567 5.180810 4.696056 4.876736 3.091559 0.000000 5.394876 5.246911 5.542179 5.298607 8.916409 2.151658 3.054424 3.437210 1.091166 2.812048 3.273653 4.728357 4.309401 6.879299 7.773894 7.558241 9.086853 8.716051 10.060996 9.908222 8.125120 7.789464 8.027469 7.325936 7.560426 7.195006 3.815731 3.621654 0.000000 5.438761 4.870576 4.575497 4.988818 7.915596 2.181580 2.821308 2.679305 1.088860 3.474608 2.815256 4.088333 4.054789 5.988407 6.840450 6.553199 8.204798 7.722924 9.155622 8.956171 7.045035 6.907791 6.711708 6.411843 6.184271 6.022106 3.864359 2.344570 1.764786 0.000000 6.431705 6.403459 4.620123 4.865158 8.795545 2.142029 3.490524 3.061085 1.091116 2.718323 4.084065 4.121115 5.344361 5.899185 7.027566 7.070244 8.292495 8.363967 9.411237 9.455746 8.133415 8.095291 7.890778 7.808930 7.580189 7.537055 4.311722 3.083723 1.762079 1.754868 0.000000 6.232876 7.307263 4.128898 3.399146 8.391555 2.153649 3.437605 3.047489 2.824199 1.091290 4.713157 3.286285 5.804520 5.032516 6.165252 6.478771 7.224357 7.751002 8.379246 8.624243 8.084284 8.051892 8.213151 8.153139 8.293794 8.265194 3.627746 3.786909 3.262735 3.789311 2.587686 0.000000 4.911625 6.564945 4.128767 2.542097 7.437151 2.183235 2.707116 2.873128 3.474175 1.087236 4.098207 2.911845 4.909823 4.931562 5.701848 5.813928 6.730181 6.917418 7.699099 7.794187 7.201267 6.990765 7.603370 7.204813 7.780731 7.590922 2.375711 3.906342 3.770853 4.336550 3.760285 1.764475 0.000000 5.323045 6.437065 5.252201 4.131194 8.748827 2.134353 3.100483 3.513005 2.697479 1.091170 4.136955 4.141479 5.001629 6.278650 7.175635 7.204555 8.299017 8.347792 9.302678 9.337043 8.298260 7.969015 8.548304 7.898399 8.462369 8.141632 3.164905 4.314060 2.552118 3.737769 2.946327 1.760008 1.755101 0.000000 3.666126 2.769950 4.850217 4.953902 6.617192 2.857627 2.194379 2.829601 2.780613 4.277152 1.083453 4.199455 2.053751 6.202710 6.586839 5.880720 7.963578 6.772291 8.631365 8.118708 5.565997 5.134789 5.386832 4.433479 4.706152 4.179272 3.117117 2.587716 3.058450 2.197438 3.778258 4.996242 4.741762 4.547123 0.000000 7.362261 8.750038 2.080270 2.511009 5.659581 4.995196 5.158922 4.000171 6.096473 4.975561 6.354668 2.598694 7.241305 1.091988 2.148466 3.295890 2.736349 4.464143 4.070041 4.786102 6.027277 6.707760 6.193894 7.473371 7.003813 7.605045 5.082505 4.399602 7.025395 6.378279 6.026427 4.715957 4.600991 6.047875 6.736367 0.000000 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3.858553 3.796930 4.340459 3.771039 1.772239 0.000000 4.900115 6.353677 5.137918 4.124019 8.979842 2.142520 3.082417 3.518313 2.754486 1.094099 4.127823 4.094097 4.822483 6.131783 7.073276 7.295056 8.048977 8.416736 9.089633 9.262744 8.294725 7.340648 8.888276 6.993611 8.601595 7.676610 3.112733 4.339445 2.588925 3.779885 3.041948 1.769867 1.769203 0.000000 3.698834 2.798694 4.837482 4.871025 6.654297 2.943998 2.199266 2.781908 2.939487 4.385357 1.084069 4.136565 2.058355 6.210870 6.589754 5.929145 7.916832 6.785078 8.574302 8.081916 5.509284 4.894091 5.423724 4.033763 4.664428 3.893625 3.112449 2.525085 3.302395 2.307339 3.907412 5.087799 4.812328 4.698248 0.000000 7.732932 8.975248 2.084606 2.530501 5.728612 4.902189 5.160697 3.999919 6.012388 4.765109 6.415976 2.609036 7.445309 1.090962 2.155320 3.341494 2.707970 4.500713 4.064592 4.807624 6.012637 5.802861 6.963037 6.598506 7.641302 7.478561 5.077380 4.427632 6.910830 6.370579 5.894430 4.520528 4.298743 5.822077 6.698052 0.000000 8.521948 9.226340 2.011450 3.715843 5.476622 5.456271 5.738270 4.328584 6.264385 5.703815 6.758972 3.234506 7.899880 1.090530 2.153411 3.121766 2.943807 4.343882 4.215019 4.798194 5.843569 6.012877 6.536228 6.834806 7.305956 7.441023 5.939236 4.316258 7.294745 6.370738 6.052234 5.381352 5.502479 6.795030 6.766905 1.772196 0.000000 6.425687 6.824582 2.468464 3.332031 2.673381 5.005028 4.392710 3.486016 5.952234 5.815418 4.902437 2.837746 5.749979 2.750115 2.155405 1.081713 3.400258 2.147500 3.867289 3.401143 2.605843 2.872135 3.333428 3.736715 4.108082 4.279083 4.550372 3.346853 6.885124 5.726105 6.301927 6.096289 5.531441 6.793594 4.947447 3.656758 3.300378 0.000000 9.228506 10.548254 4.095208 4.336317 5.250310 7.214292 7.136435 6.113815 8.400051 7.128773 8.248678 4.674112 9.108926 2.700150 2.154730 3.397308 1.084538 3.859991 2.153876 3.404546 6.076285 6.155265 7.176999 7.321303 8.201017 8.266674 6.885260 6.446378 9.303420 8.643399 8.369846 6.995489 6.486400 8.152093 8.561360 2.539957 2.985082 4.297550 0.000000 9.880171 11.167812 5.841768 5.828457 4.516722 8.850431 8.391924 7.601032 10.108538 8.932362 9.273644 6.261653 9.900819 4.657711 3.399204 3.869663 2.149905 3.380129 1.084007 2.146040 5.690618 5.975698 6.845790 7.332808 8.058227 8.273270 8.025547 7.877561 10.983526 10.216774 10.267310 9.014748 8.193074 9.911603 9.624707 4.774310 5.008226 4.951292 2.479006 0.000000 9.019897 9.934116 6.125185 6.126638 2.577930 8.818233 8.005551 7.432427 10.012778 9.246351 8.525845 6.395736 8.955309 5.397671 3.886155 3.401878 3.412088 2.145118 2.167490 1.083206 3.874020 4.430535 4.935380 5.812775 6.206514 6.579859 7.695497 7.555954 10.855514 9.906550 10.384013 9.557370 8.579346 10.179106 8.814245 5.871452 5.862591 4.284989 4.309731 2.493950 0.000000 4.987645 6.106364 4.672376 3.837789 2.668271 5.775885 4.564561 4.624707 7.003427 6.378942 4.867957 4.128678 5.043145 4.888831 3.973573 3.020864 4.609299 2.795113 4.474297 3.648459 2.150879 1.083143 3.403461 2.159985 3.877029 3.407797 4.142988 4.958479 7.620956 6.911399 7.683215 7.052512 5.779807 7.098570 5.392017 5.313193 5.795189 3.008741 5.530824 5.333610 4.049165 0.000000 7.668248 7.015733 6.077509 6.797885 2.587483 7.778770 6.776043 6.374796 8.392782 8.926827 6.456202 6.314068 6.809415 6.416865 5.528346 4.172050 6.333604 3.734495 6.037328 4.837781 2.142046 3.400979 1.083409 3.875624 2.167752 3.410578 7.026661 5.899075 9.185887 7.771657 8.952621 9.393393 8.751586 9.734630 6.225783 7.371356 6.718115 3.752544 7.387177 6.932663 4.967792 4.285568 0.000000 2.943187 3.772757 5.592286 4.651270 4.566168 5.164153 3.663482 4.427126 6.136402 6.012143 3.303601 4.708706 2.947639 6.352494 5.882010 4.910758 6.800309 5.013677 6.880713 6.066483 3.381941 2.142094 3.875481 1.083094 3.397224 2.155348 3.365136 4.715987 6.485681 5.929699 7.063081 6.919311 5.660126 6.438356 3.925447 6.766696 7.241413 4.387873 7.651854 7.782628 6.448391 2.480682 4.958662 0.000000 6.528925 5.110592 6.824980 7.302331 4.528569 7.346704 6.214192 6.244713 7.693151 8.680566 5.381068 6.721678 5.444695 7.607248 7.041829 5.705754 8.084786 5.604398 8.000189 6.860584 3.383442 3.878033 2.147696 3.398299 1.084085 2.153940 6.607788 5.707730 8.276094 6.920644 8.436584 9.306847 8.685734 9.275171 5.013558 8.495323 8.015037 4.941141 9.100864 8.968804 7.072476 4.961088 2.493873 4.296726 0.000000 4.184509 2.931362 6.605108 6.397413 5.255361 6.074673 4.718389 5.325068 6.528234 7.307747 3.672648 6.018063 3.278279 7.572454 7.178609 5.989157 8.268291 6.083157 8.332306 7.333213 3.860339 3.401125 3.402419 2.154233 2.153106 1.083128 4.954000 5.116821 6.866719 5.926192 7.472709 8.138388 7.280449 7.693122 3.656899 8.231712 8.231779 5.191738 9.204725 9.310035 7.649350 4.302937 4.308610 2.484749 2.483839 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:-3.5778,-.5141,-2.0739;-4.5126,-1.8193,.3778;1.4728,2.2802,1.1181;.7635,2.2192,-1.0256;3.1535,-2.4072,.1337;-2.0018,2.759,.4671;-1.9356,1.3515,-.0944;-.7944,1.8696,.777;-2.9205,3.067,1.6338;-1.8677,3.9059,-.5142;-2.7888,.2683,.4197;.5238,2.1307,.1648;-3.5166,-.5603,-.3248;2.8314,2.5152,.675;3.5034,1.27,.1429;2.9803,.0039,.3972;4.6863,1.3979,-.5922;3.6278,-1.1219,-.1082;5.3374,.26,-1.0651;4.8098,-1.0098,-.8335;1.7758,-2.5997,.2537;.8958,-2.1208,-.7161;1.3209,-3.3377,1.3404;-.4655,-2.3797,-.5802;-.0453,-3.5987,1.4602;-.941,-3.1176,.5059;-1.7009,1.3078,-1.1511;-.7456,1.502,1.7941;-3.9389,3.2399,1.2721;-2.95,2.2633,2.3709;-2.5832,3.9766,2.1392;-1.4347,4.7804,-.0184;-1.2445,3.6515,-1.3712;-2.8593,4.1845,-.8831;-2.8452,.1318,1.4937;2.8393,3.3091,-.0733;3.3406,2.8744,1.57;2.0682,-.1106,.9674;5.0908,2.3829,-.7977;6.2538,.3603,-1.6354;5.293,-1.902,-1.2128;1.2738,-1.5476,-1.5539;2.0307,-3.6953,2.0767;-1.1535,-2.0077,-1.3294;-.4063,-4.1726,2.3061;-2.0014,-3.3141,.6067; 0.2306662 0.1299298 0.0949814 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= 720 720 720 720 720 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= 1.12D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.92D-07 NBFU= 707 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= 718 717 717 717 718 MxSgAt= 46 MxSgA2= 46. 1 -2.45324198e-01 1.30423557e+00 1.99076301e+00 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 -0.003463224 0.003870497 -0.014047792 0.011092953 0.007895502 0.006412836 0.001424156 -0.000846717 0.013261685 -0.003969186 -0.001061760 -0.015719409 -0.002868108 0.010870500 -0.006417753 0.002346352 -0.006292314 -0.000388977 0.005305744 0.005631245 -0.005819196 -0.006337689 0.002483297 0.006362425 0.002283028 -0.001486129 0.003609195 -0.001195504 -0.002389646 -0.003613342 -0.001582784 -0.002750220 0.003581611 0.011768052 -0.000767935 0.003955776 -0.003648325 -0.005287191 0.003777248 -0.011649443 -0.001219552 -0.000541455 -0.000242885 -0.001036360 0.000534224 0.005120695 -0.001678207 0.001436966 -0.003798328 -0.004059597 -0.000036805 -0.005818124 -0.005222434 0.001015319 -0.004841658 0.001270178 -0.001484801 -0.002510773 0.004251205 -0.001855144 0.007670897 -0.001169323 0.003243929 0.000545118 0.001494841 -0.004935607 -0.003575822 0.000469522 0.003843335 0.004171110 0.000227215 -0.002842213 0.000407340 -0.000665930 0.004917438 0.004510317 0.000085177 0.002046331 -0.000965718 -0.000163196 0.000926505 -0.001366666 -0.000028760 -0.000966040 0.001707462 -0.000391748 -0.001468309 0.000127216 0.001220453 0.000827711 -0.001229777 -0.001753144 0.000333764 -0.001231656 -0.001293111 0.001459359 -0.001764893 0.002099508 -0.000144271 0.002184663 -0.000694961 -0.000309084 -0.000061570 -0.000001942 0.000167733 0.002254436 -0.000252018 -0.001020333 0.000480297 0.000072779 0.001193891 -0.000285523 -0.000558865 -0.000378842 -0.000548349 -0.000987910 0.000091759 -0.001427917 0.000288662 -0.000492817 0.001126879 0.001023446 -0.000002567 -0.001387185 -0.000276831 -0.000604577 -0.001281540 -0.000278274 -0.001086722 0.001034430 -0.000330069 -0.000679441 0.000118945 -0.000114425 0.001500229 0.001372557 -0.000195459 0.000356228 0.015719409 0.003937535 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.70203701404 -1958.70204860938 -0.000011595341 -1958.70204853683 0.000000072545 -1958.70204874899 -0.000000212157 -1958.70204875239 -0.000000003399 -1958.70204875387 -0.000000001481 -1958.70204875380 0.000000000074 -1958.70204875386 -0.000000000067 -1958.70204875380 0.000000000060 -1958.70204875 9 1.952053840718e+03 -9.840255966048e+03 3.311935922318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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) PT569836.800S 2023-05-12T08:10:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.080625 0.174838 0.049779 -0.302800 -0.046064 0.393535 0.328055 0.117622 -0.567322 -0.579809 -1.143911 -0.918677 0.341644 -0.012240 0.089961 0.427347 -0.299183 -0.310876 -0.124101 -0.493111 -0.141924 -0.189096 -0.193434 0.270195 -0.088991 -0.405462 0.189883 0.199878 0.166080 0.155402 0.168162 0.164611 0.158951 0.162958 0.200147 0.221535 0.218532 0.213125 0.157394 0.167135 0.161936 0.162175 0.172266 0.167067 0.166405 0.169756 -0.00000 -101.57396 -101.57240 -19.17870 -19.17007 -19.12496 -10.31679 -10.28718 -10.24375 -10.24079 -10.23445 -10.20729 -10.20101 -10.19851 -10.19576 -10.19464 -10.18118 -10.18000 -10.17971 -10.17866 -10.17804 -10.17768 -10.17605 -10.17425 -10.17421 -10.15963 -10.15784 -9.48850 -9.48690 -7.25324 -7.25173 -7.24323 -7.24291 -7.24152 -7.24133 -1.11855 -1.08399 -1.03333 -0.92412 -0.89272 -0.87275 -0.85920 -0.84434 -0.79186 -0.77355 -0.76514 -0.75589 -0.74615 -0.73561 -0.71557 -0.69258 -0.65698 -0.63966 -0.62022 -0.61030 -0.58968 -0.58358 -0.56154 -0.55546 -0.54959 -0.52010 -0.51284 -0.50172 -0.49243 -0.48817 -0.48021 -0.47996 -0.47671 -0.47119 -0.45179 -0.44898 -0.44182 -0.43733 -0.43520 -0.43072 -0.42080 -0.41188 -0.41031 -0.40460 -0.40281 -0.39696 -0.38642 -0.38023 -0.37842 -0.37531 -0.36865 -0.36225 -0.36013 -0.35464 -0.34982 -0.34711 -0.33729 -0.33229 -0.32541 -0.32279 -0.32170 -0.30249 -0.28848 -0.26848 -0.26207 -0.25648 -0.24617 -0.23195 -0.03149 -0.02674 -0.02232 -0.01933 -0.01346 -0.00923 -0.00650 0.00391 0.01350 0.01494 0.01856 0.02058 0.02745 0.03072 0.03695 0.03796 0.04296 0.04469 0.04664 0.04983 0.05438 0.05833 0.06203 0.06808 0.06942 0.07088 0.07255 0.07545 0.08097 0.08382 0.08669 0.08924 0.09574 0.09861 0.09988 0.10433 0.10542 0.10771 0.11109 0.11407 0.11719 0.11794 0.12141 0.12346 0.12856 0.12953 0.13187 0.13418 0.13508 0.13611 0.13957 0.14088 0.14664 0.14945 0.15125 0.15215 0.15679 0.15894 0.16035 0.16271 0.16839 0.16941 0.17107 0.17333 0.17604 0.18061 0.18133 0.18544 0.18771 0.19220 0.19474 0.19767 0.19939 0.20298 0.20327 0.20600 0.20687 0.20948 0.21155 0.21591 0.21779 0.21959 0.22363 0.22460 0.22746 0.22963 0.23258 0.23338 0.23720 0.23979 0.24248 0.24400 0.24570 0.24729 0.24881 0.25034 0.25287 0.25579 0.25701 0.26157 0.26316 0.26719 0.26785 0.26912 0.27222 0.27442 0.27792 0.27992 0.28078 0.28231 0.28484 0.28700 0.28878 0.29466 0.29964 0.30217 0.30384 0.30670 0.30832 0.31073 0.31440 0.31850 0.32403 0.32619 0.33177 0.33234 0.33516 0.33809 0.34193 0.34801 0.35272 0.35460 0.35948 0.36007 0.36400 0.36787 0.37090 0.37347 0.37669 0.38030 0.38414 0.38934 0.39312 0.39879 0.40101 0.40536 0.40873 0.41643 0.42026 0.44020 0.44352 0.45375 0.45818 0.46578 0.46828 0.47221 0.47869 0.48533 0.48674 0.49295 0.50008 0.50278 0.51435 0.52049 0.52251 0.53078 0.53317 0.53802 0.54241 0.54514 0.55309 0.55632 0.55658 0.56082 0.56566 0.57464 0.57966 0.58298 0.58934 0.59109 0.59513 0.59872 0.60268 0.60584 0.61057 0.61694 0.62475 0.62847 0.63304 0.63609 0.64361 0.64725 0.65270 0.65705 0.66672 0.66858 0.67309 0.67542 0.68042 0.68503 0.69016 0.69270 0.69551 0.69974 0.70182 0.70531 0.71204 0.71329 0.71603 0.72149 0.72376 0.72689 0.73088 0.73956 0.74173 0.74687 0.75030 0.75504 0.75849 0.75931 0.76523 0.77171 0.77705 0.78285 0.78603 0.78931 0.79252 0.79906 0.80205 0.80701 0.81205 0.81621 0.82859 0.83161 0.83375 0.83995 0.84326 0.84984 0.85250 0.85692 0.87369 0.87758 0.88296 0.88819 0.89910 0.90067 0.90585 0.90843 0.91837 0.92653 0.92970 0.93588 0.94036 0.94396 0.95274 0.95558 0.95938 0.97020 0.97333 0.97896 0.98579 0.99151 0.99565 1.01011 1.01437 1.01828 1.03101 1.04203 1.04312 1.05007 1.05050 1.05679 1.06365 1.07226 1.07477 1.07761 1.08977 1.09666 1.10150 1.11192 1.11770 1.12840 1.13588 1.14652 1.15128 1.15382 1.15925 1.18112 1.18703 1.19846 1.20310 1.22118 1.22903 1.23430 1.24828 1.27290 1.28649 1.29764 1.30566 1.31591 1.32240 1.33599 1.34506 1.35011 1.36152 1.37109 1.37707 1.40537 1.41406 1.42093 1.42916 1.43947 1.44754 1.45847 1.46990 1.47970 1.48254 1.48942 1.50076 1.50842 1.51884 1.52347 1.52429 1.53314 1.53555 1.54981 1.55369 1.56410 1.57169 1.57434 1.58025 1.58639 1.59565 1.59896 1.60275 1.61296 1.61679 1.63188 1.64297 1.64760 1.65216 1.66193 1.66475 1.66742 1.67230 1.67849 1.68799 1.69051 1.69435 1.70737 1.71246 1.71424 1.72656 1.73792 1.74422 1.74750 1.76143 1.76475 1.76659 1.76955 1.77482 1.79785 1.79893 1.81056 1.81295 1.81898 1.83291 1.84380 1.84929 1.85773 1.87127 1.87544 1.88327 1.89900 1.91075 1.91385 1.91460 1.92272 1.93304 1.93520 1.93767 1.94241 1.95772 1.96230 1.97495 1.97752 1.98332 1.98823 1.99343 2.00741 2.01490 2.01784 2.02677 2.02872 2.03335 2.03938 2.04474 2.05482 2.07060 2.08467 2.09256 2.09968 2.10914 2.11420 2.13230 2.13806 2.15683 2.15893 2.17872 2.19842 2.20309 2.23613 2.23966 2.24603 2.25243 2.27570 2.27762 2.28629 2.29847 2.31802 2.33259 2.34074 2.34728 2.34837 2.36199 2.36710 2.39089 2.40315 2.41311 2.41675 2.42490 2.44236 2.45236 2.47254 2.48090 2.49311 2.50263 2.50959 2.51945 2.52868 2.53126 2.54393 2.55035 2.55868 2.56822 2.58269 2.61973 2.62117 2.62983 2.63528 2.64473 2.65861 2.66020 2.66769 2.67061 2.67816 2.68122 2.71180 2.71810 2.72305 2.72987 2.73413 2.73853 2.74974 2.75589 2.75763 2.76547 2.77411 2.77950 2.78913 2.79279 2.79986 2.80333 2.81445 2.81794 2.82516 2.83817 2.84716 2.85670 2.85910 2.87295 2.87861 2.88869 2.89232 2.90317 2.90964 2.92644 2.93484 2.93877 2.95251 2.95934 2.96884 2.97687 2.99251 3.00851 3.02571 3.03165 3.05570 3.06956 3.07269 3.09189 3.10574 3.11038 3.11708 3.12047 3.15523 3.16239 3.17170 3.17452 3.18862 3.19485 3.22804 3.23798 3.25557 3.27727 3.28087 3.31100 3.35465 3.36776 3.37563 3.38683 3.40177 3.40677 3.45416 3.47268 3.52868 3.54685 3.56458 3.57654 3.60960 3.61942 3.65202 3.65430 3.66798 3.68845 3.70791 3.72924 3.79067 3.80854 3.83205 3.84298 3.85222 3.86106 3.95311 3.99797 4.00831 4.04063 4.04417 4.10360 4.13718 4.14732 4.15983 4.18128 4.18569 4.23204 4.24086 4.31688 4.32249 4.53835 4.55533 4.84497 4.85498 5.09973 5.13724 5.15624 5.29294 5.41873 5.44136 5.66299 5.86391 5.89425 9.77603 9.81066 23.54064 23.59835 23.62770 23.79965 23.84290 23.87382 23.88824 23.94912 23.96399 23.96794 23.97426 23.98405 23.99635 24.01245 24.07921 24.07964 24.09679 24.10498 24.19010 24.19215 24.19780 25.92822 25.94735 26.00573 26.11149 26.64344 26.68995 49.93175 49.98409 50.02136 215.77261 215.80915 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 0.186581 0.281187 0.041014 -0.305622 -0.028446 0.216814 0.143294 0.170107 -0.523041 -0.571265 -0.560207 -0.808993 -0.238947 -0.022413 0.511847 0.971698 -0.359884 -1.147351 -0.292276 -0.348302 -0.550114 0.184144 -0.127375 0.284244 -0.238792 -0.399681 0.189902 0.198851 0.164595 0.158367 0.169553 0.163754 0.154891 0.164939 0.200306 0.211928 0.219628 0.190623 0.159964 0.170350 0.164680 0.177013 0.166301 0.162588 0.168771 0.174775 -0.00000 -1.02954568e-01 1.57711449e+00 1.53224287e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2617 4.0086 3.8946 5.5951 -163.2891 -161.6116 -164.8326 2.8810 -7.9013 1.7350 -0.0446 1.6328 -1.5882 2.8810 -7.9013 1.7350 79.9310 68.5533 8.3401 -11.9448 70.9759 -12.9664 -11.2304 -14.6284 37.3255 6.8075 -8906.5065 -4947.5860 -1132.3378 136.7691 -275.6774 129.7978 -61.1880 38.7099 -10.5316 -2212.2273 -1667.7780 -985.7936 12.7262 1.8363 -10.2050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1958.7020488 7.239E-9 3.873E-6 1.0495263,1.0684466,-2.1179729,1.1931831,5.7187566,-2.1686228 C01 [X(C21H20Cl2O3)] -0.2388235 -1.8055023 1.2364396 0.000003504 0.000006827 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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:3.6835,-.0232,-2.0398;4.906,.5953,.5508;-1.8367,-2.1642,.8669;-1.1494,-1.8841,-1.2665;-2.4376,2.8751,.7707;1.4381,-3.2677,-.0185;1.6829,-1.8034,-.3298;.462,-2.2048,.494;2.2745,-3.9686,1.0346;1.0434,-4.1671,-1.1725;2.7603,-1.04,.3196;-.8862,-2.0604,-.0909;3.6485,-.2727,-.3073;-3.2172,-2.0156,.4548;-3.5989,-.5802,.1735;-2.8044,.4765,.6136;-4.7864,-.3158,-.5161;-3.1887,1.7872,.3373;-5.1712,1.0016,-.7584;-4.3718,2.0649,-.3401;-1.0508,2.7383,.8567;-.3078,2.2568,-.2205;-.4338,3.1567,2.0301;1.078,2.1845,-.1069;.9571,3.0881,2.1279;1.7151,2.5984,1.0649;1.4551,-1.5248,-1.3516;.5047,-2.0199,1.5597;3.2256,-4.2933,.6013;2.4885,-3.333,1.8949;1.7469,-4.857,1.3939;.4304,-4.9992,-.8122;.4856,-3.6365,-1.9438;1.9449,-4.5861,-1.6295;2.8545,-1.1099,1.3973;-3.4081,-2.6446,-.416;-3.7862,-2.4065,1.299;-1.8852,.2873,1.1514;-5.4021,-1.1371,-.8663;-6.0916,1.2054,-1.2936;-4.6469,3.0934,-.5397;-.811,1.9361,-1.1245;-1.0399,3.5255,2.8488;1.6595,1.8088,-.9399;1.4439,3.4117,3.0408;2.7934,2.538,1.1474; Gaussian 16 GINC-BELVIS24 VALENTIN Optimization Permethrin CONF8 water 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:3.6835,-.0232,-2.0398;4.906,.5953,.5508;-1.8367,-2.1642,.8669;-1.1494,-1.8841,-1.2665;-2.4376,2.8751,.7707;1.4381,-3.2677,-.0185;1.6829,-1.8034,-.3298;.462,-2.2048,.494;2.2745,-3.9686,1.0346;1.0434,-4.1671,-1.1725;2.7603,-1.04,.3196;-.8862,-2.0604,-.0909;3.6485,-.2727,-.3073;-3.2172,-2.0156,.4548;-3.5989,-.5802,.1735;-2.8044,.4765,.6136;-4.7864,-.3158,-.5161;-3.1887,1.7872,.3373;-5.1712,1.0016,-.7584;-4.3718,2.0649,-.3401;-1.0508,2.7383,.8567;-.3078,2.2568,-.2205;-.4338,3.1567,2.0301;1.078,2.1845,-.1069;.9571,3.0881,2.1279;1.7151,2.5984,1.0649;1.4551,-1.5248,-1.3516;.5047,-2.0199,1.5597;3.2256,-4.2933,.6013;2.4885,-3.333,1.8949;1.7469,-4.857,1.3939;.4304,-4.9992,-.8122;.4856,-3.6365,-1.9438;1.9449,-4.5861,-1.6295;2.8545,-1.1099,1.3973;-3.4081,-2.6446,-.416;-3.7862,-2.4065,1.299;-1.8852,.2873,1.1514;-5.4021,-1.1371,-.8663;-6.0916,1.2054,-1.2936;-4.6469,3.0934,-.5397;-.811,1.9361,-1.1245;-1.0399,3.5255,2.8488;1.6595,1.8088,-.9399;1.4439,3.4117,3.0408;2.7934,2.538,1.1474; Optimization Permethrin CONF8 water 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: "/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/water/CONF8/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 1.7507 1.7524 1.3534 1.4483 1.2175 1.3912 1.3962 1.5168 1.5313 1.5166 1.5154 1.5265 1.4715 1.0834 1.4767 1.0825 1.0945 1.0909 1.0939 1.0946 1.0898 1.0941 1.3306 1.0841 1.5117 1.091 1.0905 1.3934 1.3985 1.3936 1.0817 1.3937 1.0845 1.3913 1.3944 1.084 1.0832 1.3944 1.3902 1.3924 1.0831 1.396 1.0834 1.3965 1.0831 1.3944 1.0841 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 46 117.3996 118.6065 119.9776 117.306 116.0976 120.055 113.4581 121.8983 114.0737 118.9363 114.1098 115.8969 121.1486 115.022 119.3859 117.0535 114.1572 109.9701 112.7397 109.7224 108.3342 107.9533 107.9848 110.2659 112.5319 109.3145 108.4556 107.9293 108.2168 125.4481 117.9659 116.5823 122.8588 110.6966 126.4413 113.554 124.1753 122.2706 113.0186 109.5563 103.9045 110.7761 110.6495 108.6579 121.1573 119.0582 119.7699 119.5688 120.5923 119.8299 119.928 119.8732 120.1977 121.6595 117.047 121.2452 120.6845 119.8649 119.4405 118.7776 119.6801 121.5394 121.0324 117.6027 121.2997 119.0274 119.965 121.0044 119.1149 119.4731 121.4118 120.4719 119.3171 120.2099 120.3604 119.4577 120.1802 119.7216 120.102 120.1763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -1.8901 178.7359 -75.3114 48.7387 164.6951 32.5977 -149.8986 51.346 -131.5531 2.8556 150.1566 -141.7306 5.5704 -140.8763 3.2027 1.8328 145.9117 -82.5369 38.4733 158.8646 -151.5475 -30.5373 89.854 63.3176 -175.6722 -55.2808 -151.551 -30.3172 89.9502 -81.9992 39.2347 159.5021 61.6226 -177.1435 -56.8761 136.7143 -7.8708 -5.8628 -150.4478 131.0935 -48.1836 -157.588 23.1349 -15.6562 165.0667 124.0655 -55.281 -165.8533 14.8003 -20.2987 160.3549 0.5096 -179.663 179.7957 -0.3769 -15.8088 165.5818 -139.1875 42.2031 100.2396 -78.3698 -179.9169 1.1733 -1.3173 179.7729 178.533 -1.8513 -0.096 179.5197 179.1541 1.7547 -1.9277 -179.3271 1.1195 179.9541 -178.495 0.3397 -178.2564 2.3546 -0.7418 179.8693 -0.7021 178.675 -179.5416 -0.1645 177.6115 -3.0289 0.6184 179.9779 -177.2573 2.9193 -0.1647 -179.988 -0.5181 179.8467 -179.8708 0.494 -0.3945 -179.9239 179.4253 -0.1041 -0.028 179.8956 179.604 -0.4724 0.4904 -179.4331 -179.9836 0.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00172 0.00198 0.00241 0.00299 0.00481 0.01395 0.01610 0.01712 0.01735 0.01742 0.01789 0.01826 0.01877 0.01944 0.01981 0.02078 0.02151 0.02226 0.02255 0.02330 0.02359 0.02480 0.02543 0.02672 0.02713 0.02743 0.02886 0.02960 0.02975 0.03114 0.03429 0.04024 0.04351 0.04416 0.04489 0.04567 0.04645 0.05150 0.05631 0.05898 0.06375 0.06405 0.07512 0.09578 0.09854 0.10113 0.10619 0.10701 0.11060 0.11326 0.11617 0.11761 0.11902 0.12063 0.12160 0.12244 0.12331 0.12454 0.12499 0.12787 0.13811 0.14297 0.14753 0.15320 0.15758 0.16123 0.17491 0.18000 0.18155 0.18249 0.18500 0.18878 0.19158 0.19333 0.19551 0.20342 0.20658 0.21178 0.22159 0.22244 0.22549 0.24397 0.25549 0.25846 0.26822 0.28756 0.29497 0.29749 0.30126 0.30854 0.31939 0.32033 0.32948 0.33038 0.33247 0.33537 0.33677 0.33719 0.33897 0.34360 0.34617 0.34874 0.35127 0.35506 0.35620 0.35702 0.35714 0.35802 0.35879 0.35935 0.35968 0.36024 0.36161 0.36405 0.36507 0.38113 0.39153 0.40136 0.41353 0.43329 0.44441 0.46156 0.46260 0.46501 0.46574 0.48759 0.50687 0.52004 0.62072 0.79105 2.29626 Angle between quadratic step and forces= 81.15 degrees. 1 2 0.00061568 0.00000018 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 3.30834 3.31161 2.55761 2.73690 2.30080 2.62898 2.63846 2.86638 2.89374 2.86591 2.86375 2.88464 2.78079 2.04727 2.79058 2.04566 2.06823 2.06152 2.06720 2.06841 2.05934 2.06755 2.51456 2.04859 2.85668 2.06162 2.06080 2.63311 2.64275 2.63343 2.04414 2.63372 2.04948 2.62918 2.63511 2.04848 2.04696 2.63503 2.62701 2.63117 2.04684 2.63808 2.04735 2.63905 2.04675 2.63503 2.04862 2.04682 2.04901 2.07007 2.09400 2.04738 2.02628 2.09536 1.98022 2.12753 1.99096 2.07583 1.99159 2.02278 2.11444 2.00751 2.08368 2.04297 1.99242 1.91934 1.96768 1.91502 1.89079 1.88414 1.88469 1.92450 1.96405 1.90790 1.89291 1.88372 1.88874 2.18948 2.05889 2.03475 2.14429 1.93202 2.20682 1.98189 2.16727 2.13402 1.97255 1.91212 1.81348 1.93341 1.93120 1.89644 2.11459 2.07796 2.09038 2.08687 2.10473 2.09143 2.09314 2.09218 2.09785 2.12336 2.04286 2.11613 2.10634 2.09204 2.08463 2.07306 2.08881 2.12126 2.11241 2.05255 2.11708 2.07742 2.09379 2.11192 2.07895 2.08520 2.11904 2.10263 2.08248 2.09806 2.10069 2.08493 2.09754 2.08954 2.09618 2.09747 -0.03299 3.11953 -1.31443 0.85065 2.87447 0.56894 -2.61622 0.89616 -2.29604 0.04984 2.62073 -2.47367 0.09722 -2.45876 0.05590 0.03199 2.54664 -1.44054 0.67149 2.77271 -2.64500 -0.53298 1.56825 1.10510 -3.06606 -0.96483 -2.64506 -0.52913 1.56993 -1.43116 0.68477 2.78384 1.07552 -3.09174 -0.99268 2.38611 -0.13737 -0.10232 -2.62581 2.28801 -0.84096 -2.75043 0.40378 -0.27325 2.88096 2.16535 -0.96483 -2.89469 0.25831 -0.35428 2.79872 0.00889 -3.13571 3.13803 -0.00658 -0.27592 2.88995 -2.42928 0.73658 1.74951 -1.36781 -3.14014 0.02048 -0.02299 3.13763 3.11599 -0.03231 -0.00168 3.13321 3.12683 0.03063 -0.03365 -3.12985 0.01954 3.14079 -3.11533 0.00593 -3.11116 0.04110 -0.01295 3.13931 -0.01225 3.11847 -3.13359 -0.00287 3.09991 -0.05286 0.01079 3.14121 -3.09372 0.05095 -0.00287 -3.14138 -0.00904 3.13892 -3.13934 0.00862 -0.00689 -3.14027 3.13156 -0.00182 -0.00049 3.13977 3.13468 -0.00825 0.00856 -3.13170 -3.14131 0.00162 0.00000 0.00000 -0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 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-0.99257 2.38608 -0.13732 -0.10238 -2.62578 2.28736 -0.84158 -2.75111 0.40313 -0.27393 2.88032 2.16592 -0.96432 -2.89413 0.25882 -0.35383 2.79913 0.00892 -3.13575 3.13801 -0.00666 -0.27579 2.89006 -2.42909 0.73676 1.74966 -1.36768 -3.14012 0.02050 -0.02296 3.13766 3.11602 -0.03230 -0.00165 3.13321 3.12671 0.03058 -0.03376 -3.12990 0.01948 3.14075 -3.11536 0.00591 -3.11108 0.04117 -0.01294 3.13932 -0.01221 3.11851 -3.13357 -0.00285 3.09987 -0.05294 0.01083 3.14121 -3.09368 0.05101 -0.00290 -3.14139 -0.00905 3.13888 -3.13931 0.00862 -0.00690 -3.14024 3.13153 -0.00180 -0.00052 3.13973 3.13468 -0.00826 0.00860 -3.13164 -3.14131 0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.003059 0.000616 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.613198e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2617.6056085726 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 -0.0552981143 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.930519 0.000000 6.595848 7.292414 0.000000 5.236146 6.790975 2.258825 0.000000 7.332581 7.692461 5.075962 5.334748 0.000000 4.433215 5.222366 3.567345 3.188532 7.305994 0.000000 3.177340 4.113129 3.734958 2.984238 6.330747 1.516821 0.000000 4.642934 5.252868 2.329195 2.408109 5.855820 1.531302 1.526484 0.000000 5.196433 5.290419 4.492896 4.622046 8.313263 1.516575 2.626702 2.586132 0.000000 4.989396 6.369492 4.057838 3.166953 8.092403 1.515433 2.589643 2.639294 2.535019 0.000000 2.729966 2.707705 4.764056 4.302786 6.523044 2.612477 1.471532 2.582481 3.053517 3.866939 0.000000 5.369301 6.404157 1.353431 1.217528 5.244832 2.620096 2.592878 1.476709 3.859783 3.054774 3.808722 0.000000 1.750698 1.752427 5.919811 5.151328 6.936215 3.733506 2.491440 3.811630 4.165141 4.764650 1.330647 4.879084 0.000000 7.603389 8.533007 1.448307 2.693675 4.962556 4.843882 4.967019 3.684322 5.857386 5.042795 6.058108 2.394473 7.124323 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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:-3.5778,-.5141,-2.0739;-4.5126,-1.8193,.3778;1.4728,2.2802,1.1181;.7635,2.2192,-1.0256;3.1535,-2.4072,.1337;-2.0018,2.759,.4671;-1.9356,1.3515,-.0944;-.7944,1.8696,.777;-2.9205,3.067,1.6338;-1.8677,3.9059,-.5142;-2.7888,.2683,.4197;.5238,2.1307,.1648;-3.5166,-.5603,-.3248;2.8314,2.5152,.675;3.5034,1.27,.1429;2.9803,.0039,.3972;4.6863,1.3979,-.5922;3.6278,-1.1219,-.1082;5.3374,.26,-1.0651;4.8098,-1.0098,-.8335;1.7758,-2.5997,.2537;.8958,-2.1208,-.7161;1.3209,-3.3377,1.3404;-.4655,-2.3797,-.5802;-.0453,-3.5987,1.4602;-.941,-3.1176,.5059;-1.7009,1.3078,-1.1511;-.7456,1.502,1.7941;-3.9389,3.2399,1.2721;-2.95,2.2633,2.3709;-2.5832,3.9766,2.1392;-1.4347,4.7804,-.0184;-1.2445,3.6515,-1.3712;-2.8593,4.1845,-.8831;-2.8452,.1318,1.4937;2.8393,3.3091,-.0733;3.3406,2.8744,1.57;2.0682,-.1106,.9674;5.0908,2.3829,-.7977;6.2538,.3603,-1.6354;5.293,-1.902,-1.2128;1.2738,-1.5476,-1.5539;2.0307,-3.6953,2.0767;-1.1535,-2.0077,-1.3294;-.4063,-4.1726,2.3061;-2.0014,-3.3141,.6067; 0.2306662 0.1299298 0.0949814 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= 1.12D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.92D-07 NBFU= 707 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= 722 717 717 718 722 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70204875375 -1958.70204875 1 1.952053839224e+03 -9.840255967905e+03 3.311935925668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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= 78.3553, EpsInf= 1.7778) 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. 14199 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 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= 6.17D-14 1.00D-09 XBig12= 3.11D+02 5.67D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.17D-14 1.00D-09 XBig12= 4.15D+01 9.19D-01. 138 vectors produced by pass 2 Test12= 6.17D-14 1.00D-09 XBig12= 3.33D-01 4.55D-02. 138 vectors produced by pass 3 Test12= 6.17D-14 1.00D-09 XBig12= 1.37D-03 2.72D-03. 138 vectors produced by pass 4 Test12= 6.17D-14 1.00D-09 XBig12= 4.66D-06 2.02D-04. 129 vectors produced by pass 5 Test12= 6.17D-14 1.00D-09 XBig12= 1.00D-08 7.59D-06. 51 vectors produced by pass 6 Test12= 6.17D-14 1.00D-09 XBig12= 1.62D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 6.17D-14 1.00D-09 XBig12= 2.44D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 873 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 404.22 Bohr**3. 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26.11149 26.64344 26.68995 49.93175 49.98409 50.02136 215.77261 215.80915 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 0.186581 0.281187 0.041014 -0.305622 -0.028446 0.216814 0.143294 0.170107 -0.523041 -0.571265 -0.560207 -0.808993 -0.238948 -0.022413 0.511847 0.971698 -0.359884 -1.147352 -0.292276 -0.348302 -0.550114 0.184144 -0.127375 0.284244 -0.238792 -0.399681 0.189902 0.198851 0.164595 0.158367 0.169553 0.163754 0.154891 0.164939 0.200306 0.211928 0.219628 0.190623 0.159964 0.170350 0.164680 0.177013 0.166301 0.162588 0.168771 0.174775 -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 0.186581 0.281187 0.041014 -0.305622 -0.028446 0.216814 0.333196 0.368958 -0.030525 -0.087681 -0.359901 -0.808993 -0.238948 0.409143 0.511847 1.162321 -0.199920 -1.147352 -0.121926 -0.183623 -0.550114 0.361157 0.038926 0.446832 -0.070021 -0.224905 0.00000 -1.02955236e-01 1.57711482e+00 1.53224292e+00 4.45384583e+02 5.01166840e+01 4.05116753e+02 -2.12938437e+01 -1.57393538e+01 3.62160612e+02 -5.0580 -1.7023 -0.0021 -0.0012 -0.0007 5.7152 17.9273 25.0413 27.9501 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 17.4070 24.7932 27.7905 36.6731 39.8826 48.8531 69.0173 76.0784 80.7724 85.2729 137.2366 150.7549 172.2339 183.2765 201.9792 221.1428 222.2724 233.3333 245.6183 271.5633 289.1725 315.1108 330.7737 333.3411 357.7826 380.2372 400.0836 405.9029 423.8804 445.6410 451.8441 468.9961 493.6235 503.2282 542.4731 546.8746 581.8725 606.0630 628.0689 636.6942 641.1416 660.7834 700.8016 706.4103 727.1867 735.9953 762.4568 781.8426 800.8100 827.2815 842.8442 853.2614 856.3594 885.8270 893.5085 911.7747 917.4272 926.8674 948.2664 980.0690 984.3928 989.7697 990.3719 993.1507 1009.8207 1010.5609 1013.0661 1015.3604 1025.9060 1041.3721 1049.9676 1072.6479 1097.8339 1101.4245 1108.9662 1127.2334 1161.9790 1170.2506 1173.4776 1178.3652 1181.7495 1186.7026 1240.9967 1253.2718 1270.4922 1297.8237 1306.5865 1306.9611 1312.4291 1326.3704 1344.8908 1348.9451 1377.8252 1396.7470 1412.6561 1419.7072 1451.0261 1467.4057 1472.8384 1473.7371 1479.6303 1480.7701 1490.0124 1501.7108 1514.0560 1517.2942 1619.2417 1626.2662 1636.9132 1642.0485 1673.0310 1697.7804 3024.2113 3027.9140 3075.1620 3080.1116 3083.6610 3114.9332 3122.2917 3124.6898 3169.8636 3170.8847 3175.9361 3181.6762 3184.1434 3185.0621 3187.5445 3193.6323 3198.0047 3198.4104 3204.1916 3207.2228 6.6752 5.6562 4.4943 6.9909 6.5386 5.6290 6.9821 6.4453 7.2298 5.6581 3.4969 3.2944 4.8508 2.5155 5.1185 4.0810 2.0676 1.9473 2.0188 4.2372 4.3901 3.1846 4.7920 4.9301 3.7349 5.4506 3.2867 3.9211 2.9535 3.4369 3.3060 4.6726 3.5904 4.1800 3.4685 3.6763 7.6207 5.6704 6.1602 6.5781 4.9860 4.2568 2.3544 2.0185 3.9241 3.8366 4.6320 1.7482 1.8137 6.2174 1.2513 5.3098 4.3857 1.4398 1.5686 1.4670 3.2160 1.5136 3.5116 3.6023 1.5055 1.3703 1.4942 1.3228 1.4755 1.5447 4.7704 6.0364 2.0222 2.0579 2.1444 1.5213 1.4917 1.6243 1.9546 1.8824 2.1355 2.6846 2.0607 1.1266 1.1648 1.1459 3.5312 2.1180 4.2599 1.4916 1.6903 1.3148 2.0406 2.3547 1.9375 2.2688 1.3741 1.5040 1.3333 1.2233 1.8354 2.5768 1.0796 1.0880 1.0609 2.2508 1.0934 1.1614 2.3962 2.3380 6.0284 5.9440 6.1608 6.1188 7.5897 11.1806 1.0379 1.0380 1.0583 1.1022 1.1018 1.1006 1.1085 1.0990 1.0882 1.0894 1.0876 1.0896 1.0923 1.0878 1.0880 1.0920 1.0953 1.0961 1.0909 1.0973 0.0012 0.0020 0.0020 0.0055 0.0061 0.0079 0.0196 0.0220 0.0278 0.0242 0.0388 0.0441 0.0848 0.0498 0.1230 0.1176 0.0602 0.0625 0.0718 0.1841 0.2163 0.1863 0.3089 0.3228 0.2817 0.4643 0.3100 0.3806 0.3127 0.4021 0.3977 0.6055 0.5154 0.6237 0.6014 0.6478 1.5202 1.2272 1.4317 1.5711 1.2076 1.0951 0.6813 0.5935 1.2226 1.2245 1.5865 0.6296 0.6853 2.5071 0.5237 2.2777 1.8950 0.6656 0.7378 0.7185 1.5948 0.7661 1.8605 2.0387 0.8595 0.7909 0.8635 0.7687 0.8865 0.9294 2.8845 3.6667 1.2540 1.3148 1.3929 1.0313 1.0592 1.1610 1.4162 1.4092 1.6988 2.1661 1.6719 0.9217 0.9584 0.9508 3.2042 1.9600 4.0513 1.4802 1.7001 1.3232 2.0709 2.4407 2.0647 2.4324 1.5370 1.7288 1.5676 1.4528 2.2768 3.2691 1.3799 1.3922 1.3685 2.9078 1.4303 1.5432 3.2364 3.1713 9.3128 9.2622 9.7261 9.7205 12.5165 18.9879 5.5930 5.6071 5.8964 6.1611 6.1730 6.2916 6.3672 6.3222 6.4424 6.4538 6.4636 6.4986 6.5250 6.5018 6.5133 6.5622 6.5997 6.6064 6.5989 6.6503 0.7026 1.3575 0.3521 0.7202 1.1024 1.9419 0.1798 2.0666 0.8033 0.5229 2.4096 2.1798 0.7891 0.6210 2.5205 1.0383 0.9103 1.3813 0.9276 3.8574 4.5599 29.2073 5.5942 1.1363 11.0794 9.7672 4.6136 3.4205 0.4514 7.3064 16.6098 18.1778 23.4062 9.0801 17.9359 16.2240 1.7365 2.3740 2.1713 28.4069 12.6934 4.4725 48.8580 73.0766 9.6844 0.5670 41.7295 179.6377 50.7073 90.4117 1.9129 79.2778 123.7219 20.1618 73.1612 18.2403 50.0310 7.9364 17.8925 48.8601 21.5491 0.5396 19.7240 0.3760 31.9047 29.7783 2.2849 0.2146 6.3783 18.7823 24.9793 52.0424 24.6115 36.8602 88.7818 300.8637 247.4024 131.3789 221.5746 11.2883 16.1408 40.1389 90.1210 58.5943 618.2664 38.4949 13.8516 26.4419 54.9057 16.7855 2.6097 5.3753 86.3070 67.5028 16.5074 8.4630 79.2010 49.1038 27.9046 42.2280 2.4742 12.1319 28.9906 6.8957 186.5056 79.4093 243.6822 18.4174 10.6891 72.2836 12.2378 609.6320 25.1246 75.8122 25.7437 17.5539 70.8004 34.1749 6.8748 20.4789 4.6623 1.1558 6.1457 8.5373 18.1637 3.1008 2.6605 11.7065 13.5509 6.9672 1.8227 4.7924 -0.09 -0.06 0.10 -0.04 0.02 0.16 0.00 0.03 -0.02 0.02 -0.07 -0.03 0.01 0.02 0.03 0.01 -0.02 -0.07 0.02 -0.05 -0.00 0.01 -0.00 -0.02 0.01 0.03 -0.09 0.01 -0.06 -0.12 0.01 -0.02 0.05 0.01 -0.02 -0.03 -0.03 -0.02 0.09 0.00 0.03 -0.02 0.03 0.02 0.04 0.01 0.02 0.02 0.08 0.01 0.11 0.03 0.02 0.06 0.10 0.00 0.16 0.08 0.01 0.13 -0.00 0.03 -0.06 0.06 0.08 -0.10 -0.07 -0.02 -0.12 0.05 0.08 -0.19 -0.08 -0.01 -0.22 -0.02 0.03 -0.25 0.02 -0.09 -0.00 0.01 0.04 -0.01 0.00 0.01 -0.10 0.01 0.07 -0.05 -0.00 0.06 -0.13 0.01 -0.04 -0.16 0.01 -0.10 -0.11 0.01 -0.08 -0.14 0.04 0.01 0.05 -0.00 -0.00 -0.05 -0.01 0.08 -0.03 -0.02 0.03 -0.03 0.10 0.00 0.13 0.14 -0.01 0.22 0.09 0.00 0.17 0.11 0.11 -0.05 -0.12 -0.05 -0.10 0.10 0.12 -0.22 -0.14 -0.05 -0.27 -0.03 0.04 -0.32 0.07 0.00 0.01 0.08 -0.01 0.00 0.01 0.09 -0.04 -0.02 0.05 -0.03 -0.02 0.03 0.23 -0.00 0.05 0.03 -0.00 0.05 0.01 0.01 0.06 -0.00 0.01 0.03 0.05 -0.03 0.06 0.04 0.02 0.04 0.01 -0.00 0.06 -0.02 0.05 0.01 0.01 0.01 0.06 -0.07 -0.03 0.03 -0.04 -0.01 0.04 0.07 -0.07 -0.02 -0.13 -0.03 0.01 0.10 -0.10 -0.04 -0.10 -0.08 -0.03 0.01 -0.02 -0.02 0.10 0.03 0.04 0.09 -0.06 -0.16 -0.01 0.03 -0.04 -0.03 -0.06 -0.24 -0.14 -0.01 -0.18 -0.15 -0.02 0.07 0.01 0.03 0.05 -0.00 0.01 0.03 0.07 0.03 0.02 0.04 0.02 0.02 0.05 -0.03 0.06 0.04 -0.04 0.07 0.03 -0.04 0.05 0.05 0.01 0.04 0.01 0.01 0.03 -0.10 0.03 0.07 -0.09 0.03 0.07 0.13 -0.09 -0.03 -0.22 -0.14 -0.08 -0.17 -0.11 -0.05 0.04 0.05 0.14 0.17 -0.10 -0.21 -0.00 0.07 0.01 -0.05 -0.09 -0.34 -0.22 -0.01 -0.24 -0.24 0.03 -0.04 0.02 0.01 0.04 0.06 -0.02 -0.04 0.13 0.08 0.03 0.09 0.00 -0.01 -0.07 -0.00 0.04 -0.11 0.03 0.01 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oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/water/CONF8/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Permethrin CONF8 water 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 2617.6056085726 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 -0.0552981143 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930519 0.000000 6.595848 7.292414 0.000000 5.236146 6.790975 2.258825 0.000000 7.332581 7.692461 5.075962 5.334748 0.000000 4.433215 5.222366 3.567345 3.188532 7.305994 0.000000 3.177340 4.113129 3.734958 2.984238 6.330747 1.516821 0.000000 4.642934 5.252868 2.329195 2.408109 5.855820 1.531302 1.526484 0.000000 5.196433 5.290419 4.492896 4.622046 8.313263 1.516575 2.626702 2.586132 0.000000 4.989396 6.369492 4.057838 3.166953 8.092403 1.515433 2.589643 2.639294 2.535019 0.000000 2.729966 2.707705 4.764056 4.302786 6.523044 2.612477 1.471532 2.582481 3.053517 3.866939 0.000000 5.369301 6.404157 1.353431 1.217528 5.244832 2.620096 2.592878 1.476709 3.859783 3.054774 3.808722 0.000000 1.750698 1.752427 5.919811 5.151328 6.936215 3.733506 2.491440 3.811630 4.165141 4.764650 1.330647 4.879084 0.000000 7.603389 8.533007 1.448307 2.693675 4.962556 4.843882 4.967019 3.684322 5.857386 5.042795 6.058108 2.394473 7.124323 0.000000 7.631578 8.593978 2.468813 3.126248 3.693850 5.712266 5.444841 4.385566 6.835135 6.018997 6.377447 3.101525 7.269769 1.511691 0.000000 7.027296 7.711568 2.823845 3.441838 2.431576 5.693612 5.120939 4.227746 6.762528 6.289635 5.775166 3.257570 6.561188 2.531077 1.393384 0.000000 8.610815 9.793408 3.745680 4.031196 4.165895 6.906919 6.640755 5.668805 8.099651 7.017877 7.627325 4.293758 8.437587 2.508896 1.398482 2.415020 0.000000 7.493626 8.184704 4.209784 4.495465 1.391199 6.861872 6.088499 5.411929 7.966315 7.459523 6.586650 4.504310 7.169742 3.804780 2.408297 1.393553 2.775570 0.000000 9.005448 10.170002 4.876801 4.976018 3.649742 7.902996 7.418288 6.601814 9.130011 8.093799 8.260739 5.308789 8.922701 3.793937 2.417227 2.785657 1.393704 2.397532 0.000000 8.493276 9.435556 5.076280 5.180338 2.373070 7.892627 7.184886 6.503233 9.081058 8.297879 7.806543 5.406387 8.354010 4.314551 2.803147 2.426745 2.422889 1.391304 1.394443 0.000000 6.199079 6.337883 4.965144 5.087621 1.396212 6.559872 5.432122 5.182166 7.488115 7.495891 5.393374 4.894087 5.701210 5.239722 4.239343 2.872289 5.016673 2.396844 4.754204 3.593728 0.000000 4.943491 5.526174 4.802660 4.353030 2.429211 5.797258 4.523271 4.583585 6.855590 6.633149 4.535837 4.357627 4.696560 5.212881 4.362903 3.177791 5.173350 2.971720 5.051499 4.070266 1.394397 0.000000 6.605076 6.104242 5.624343 6.065346 2.383395 6.998042 5.886578 5.648701 7.687362 8.128767 5.544368 5.649821 5.821379 6.081245 5.237263 3.848313 6.122612 3.511440 5.904476 4.724154 1.390155 2.427130 0.000000 3.924034 4.196537 5.324972 4.781104 3.688767 5.464701 4.039650 4.472858 6.371414 6.440459 3.661853 4.677256 3.561574 6.033674 5.440166 4.302296 6.388310 4.308118 6.393494 5.456106 2.401487 1.392357 2.792401 0.000000 5.872195 4.928968 6.081334 6.378209 3.662153 6.725628 5.522136 5.561463 7.261415 7.971113 4.854140 5.901457 4.946545 6.802357 6.167094 4.823121 7.180890 4.699561 7.088030 5.961126 2.402059 2.793955 1.396009 2.413611 0.000000 4.515115 3.802416 5.944552 5.808039 4.172295 5.971723 4.617630 4.996742 6.590908 7.157518 3.858255 5.459542 3.723439 6.781536 6.255917 5.013206 7.298071 5.023375 7.300367 6.269661 2.777223 2.420965 2.420939 1.396524 1.394397 0.000000 2.773780 4.474658 4.020798 2.630522 6.246306 2.194324 1.083368 2.203385 3.512524 2.680241 2.175234 2.712502 2.733008 5.033310 5.362877 5.100065 6.412182 5.948630 7.116376 6.918149 5.415693 4.322859 6.076141 3.930624 5.799437 4.786207 0.000000 5.200691 5.218055 2.446109 3.277535 5.765509 2.217879 2.237213 1.082514 2.684279 3.516550 2.754190 2.158912 4.052331 3.882508 4.564430 4.251796 5.933770 5.443329 6.835210 6.638913 5.055118 4.703128 5.281923 4.558817 5.159345 4.799857 3.102299 0.000000 5.041688 5.169636 5.498297 5.332375 9.137166 2.152118 3.073543 3.465649 1.094462 2.815074 3.298480 4.729935 4.143661 6.835173 7.781012 7.688513 9.014582 8.842303 10.019636 9.951567 8.233882 7.487622 8.422305 6.861160 7.871605 7.070573 3.822798 3.672925 0.000000 5.278644 4.804416 4.596826 5.032746 8.004449 2.183832 2.817444 2.709603 1.090912 3.491936 2.795204 4.117246 3.944689 6.030327 6.899096 6.646004 8.236601 7.802140 9.192446 9.010884 7.103875 6.598484 7.118542 6.036467 6.605277 6.038939 3.857173 2.402491 1.771744 0.000000 6.237432 6.357552 4.513440 4.929965 8.813854 2.148571 3.507054 3.081325 1.093916 2.749073 4.092726 4.118115 5.246509 5.796343 6.953953 7.054761 8.182607 8.343978 9.317542 9.399849 8.111968 7.578514 8.329393 7.230615 8.017912 7.462746 4.327446 3.101551 1.769911 1.767394 0.000000 6.070447 7.293000 3.999533 3.522273 8.528560 2.154922 3.466211 3.084753 2.805952 1.094557 4.731280 3.300079 5.740333 4.879737 6.060858 6.517713 7.016934 7.776561 8.209240 8.554822 8.052849 7.317421 8.680083 7.247230 8.621272 7.930847 3.662378 3.808936 3.210879 3.786932 2.572976 0.000000 4.826050 6.608350 3.932032 2.490576 7.636400 2.179397 2.719996 2.827175 3.490134 1.089755 4.127797 2.792696 4.898644 4.700134 5.523282 5.855032 6.392168 6.936885 7.410640 7.659719 7.130279 6.191071 7.923607 6.132548 7.875313 7.031179 2.397861 3.858553 3.796930 4.340459 3.771039 1.772239 0.000000 4.900115 6.353677 5.137918 4.124019 8.979842 2.142520 3.082417 3.518313 2.754486 1.094099 4.127823 4.094097 4.822483 6.131783 7.073276 7.295056 8.048977 8.416736 9.089633 9.262744 8.294725 7.340648 8.888276 6.993611 8.601595 7.676610 3.112733 4.339445 2.588925 3.779885 3.041948 1.769867 1.769203 0.000000 3.698834 2.798694 4.837482 4.871025 6.654297 2.943998 2.199266 2.781908 2.939487 4.385357 1.084069 4.136565 2.058355 6.210870 6.589754 5.929145 7.916832 6.785078 8.574302 8.081916 5.509284 4.894091 5.423724 4.033763 4.664428 3.893625 3.112449 2.525085 3.302395 2.307339 3.907412 5.087799 4.812328 4.698248 0.000000 7.732932 8.975248 2.084606 2.530501 5.728612 4.902189 5.160697 3.999919 6.012388 4.765109 6.415976 2.609036 7.445309 1.090962 2.155320 3.341494 2.707970 4.500713 4.064592 4.807624 6.012637 5.802861 6.963037 6.598506 7.641302 7.478561 5.077380 4.427632 6.910830 6.370579 5.894430 4.520528 4.298743 5.822077 6.698052 0.000000 8.521948 9.226340 2.011450 3.715843 5.476622 5.456271 5.738270 4.328584 6.264385 5.703815 6.758972 3.234506 7.899880 1.090530 2.153411 3.121766 2.943807 4.343882 4.215019 4.798194 5.843569 6.012877 6.536228 6.834806 7.305956 7.441023 5.939236 4.316258 7.294745 6.370738 6.052234 5.381352 5.502479 6.795030 6.766905 1.772196 0.000000 6.425687 6.824582 2.468464 3.332031 2.673381 5.005028 4.392710 3.486016 5.952234 5.815418 4.902437 2.837746 5.749979 2.750115 2.155405 1.081713 3.400258 2.147500 3.867289 3.401143 2.605843 2.872135 3.333428 3.736715 4.108082 4.279083 4.550372 3.346853 6.885124 5.726105 6.301927 6.096289 5.531441 6.793594 4.947447 3.656758 3.300378 0.000000 9.228506 10.548254 4.095208 4.336317 5.250310 7.214292 7.136435 6.113815 8.400051 7.128773 8.248678 4.674112 9.108926 2.700150 2.154730 3.397308 1.084538 3.859991 2.153876 3.404546 6.076285 6.155265 7.176999 7.321303 8.201017 8.266674 6.885260 6.446378 9.303420 8.643399 8.369846 6.995489 6.486400 8.152093 8.561360 2.539957 2.985082 4.297550 0.000000 9.880171 11.167812 5.841768 5.828457 4.516722 8.850431 8.391924 7.601032 10.108538 8.932362 9.273644 6.261653 9.900819 4.657711 3.399204 3.869663 2.149905 3.380129 1.084007 2.146040 5.690618 5.975698 6.845790 7.332808 8.058227 8.273270 8.025547 7.877561 10.983526 10.216774 10.267310 9.014748 8.193074 9.911603 9.624707 4.774310 5.008226 4.951292 2.479006 0.000000 9.019897 9.934116 6.125185 6.126638 2.577930 8.818233 8.005551 7.432427 10.012778 9.246351 8.525845 6.395736 8.955309 5.397671 3.886155 3.401878 3.412088 2.145118 2.167490 1.083206 3.874020 4.430535 4.935380 5.812775 6.206514 6.579859 7.695497 7.555954 10.855514 9.906550 10.384013 9.557370 8.579346 10.179106 8.814245 5.871452 5.862591 4.284989 4.309731 2.493950 0.000000 4.987645 6.106364 4.672376 3.837789 2.668271 5.775885 4.564561 4.624707 7.003427 6.378942 4.867957 4.128678 5.043145 4.888831 3.973573 3.020864 4.609299 2.795113 4.474297 3.648459 2.150879 1.083143 3.403461 2.159985 3.877029 3.407797 4.142988 4.958479 7.620956 6.911399 7.683215 7.052512 5.779807 7.098570 5.392017 5.313193 5.795189 3.008741 5.530824 5.333610 4.049165 0.000000 7.668248 7.015733 6.077509 6.797885 2.587483 7.778770 6.776043 6.374796 8.392782 8.926827 6.456202 6.314068 6.809415 6.416865 5.528346 4.172050 6.333604 3.734495 6.037328 4.837781 2.142046 3.400979 1.083409 3.875624 2.167752 3.410578 7.026661 5.899075 9.185887 7.771657 8.952621 9.393393 8.751586 9.734630 6.225783 7.371356 6.718115 3.752544 7.387177 6.932663 4.967792 4.285568 0.000000 2.943187 3.772757 5.592286 4.651270 4.566168 5.164153 3.663482 4.427126 6.136402 6.012143 3.303601 4.708706 2.947639 6.352494 5.882010 4.910758 6.800309 5.013677 6.880713 6.066483 3.381941 2.142094 3.875481 1.083094 3.397224 2.155348 3.365136 4.715987 6.485681 5.929699 7.063081 6.919311 5.660126 6.438356 3.925447 6.766696 7.241413 4.387873 7.651854 7.782628 6.448391 2.480682 4.958662 0.000000 6.528925 5.110592 6.824980 7.302331 4.528569 7.346704 6.214192 6.244713 7.693151 8.680566 5.381068 6.721678 5.444695 7.607248 7.041829 5.705754 8.084786 5.604398 8.000189 6.860584 3.383442 3.878033 2.147696 3.398299 1.084085 2.153940 6.607788 5.707730 8.276094 6.920644 8.436584 9.306847 8.685734 9.275171 5.013558 8.495323 8.015037 4.941141 9.100864 8.968804 7.072476 4.961088 2.493873 4.296726 0.000000 4.184509 2.931362 6.605108 6.397413 5.255361 6.074673 4.718389 5.325068 6.528234 7.307747 3.672648 6.018063 3.278279 7.572454 7.178609 5.989157 8.268291 6.083157 8.332306 7.333213 3.860339 3.401125 3.402419 2.154233 2.153106 1.083128 4.954000 5.116821 6.866719 5.926192 7.472709 8.138388 7.280449 7.693122 3.656899 8.231712 8.231779 5.191738 9.204725 9.310035 7.649350 4.302937 4.308610 2.484749 2.483839 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:-3.5778,-.5141,-2.0739;-4.5126,-1.8193,.3778;1.4728,2.2802,1.1181;.7635,2.2192,-1.0256;3.1535,-2.4072,.1337;-2.0018,2.759,.4671;-1.9356,1.3515,-.0944;-.7944,1.8696,.777;-2.9205,3.067,1.6338;-1.8677,3.9059,-.5142;-2.7888,.2683,.4197;.5238,2.1307,.1648;-3.5166,-.5603,-.3248;2.8314,2.5152,.675;3.5034,1.27,.1429;2.9803,.0039,.3972;4.6863,1.3979,-.5922;3.6278,-1.1219,-.1082;5.3374,.26,-1.0651;4.8098,-1.0098,-.8335;1.7758,-2.5997,.2537;.8958,-2.1208,-.7161;1.3209,-3.3377,1.3404;-.4655,-2.3797,-.5802;-.0453,-3.5987,1.4602;-.941,-3.1176,.5059;-1.7009,1.3078,-1.1511;-.7456,1.502,1.7941;-3.9389,3.2399,1.2721;-2.95,2.2633,2.3709;-2.5832,3.9766,2.1392;-1.4347,4.7804,-.0184;-1.2445,3.6515,-1.3712;-2.8593,4.1845,-.8831;-2.8452,.1318,1.4937;2.8393,3.3091,-.0733;3.3406,2.8744,1.57;2.0682,-.1106,.9674;5.0908,2.3829,-.7977;6.2538,.3603,-1.6354;5.293,-1.902,-1.2128;1.2738,-1.5476,-1.5539;2.0307,-3.6953,2.0767;-1.1535,-2.0077,-1.3294;-.4063,-4.1726,2.3061;-2.0014,-3.3141,.6067; 0.2306662 0.1299298 0.0949814 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= 1.12D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.92D-07 NBFU= 707 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= 722 717 717 718 722 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70204875394 -1958.70204875402 -0.000000000076 -1958.70204875 2 1.952053840111e+03 -9.840255968904e+03 3.311935925781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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. PT1560.800S 2023-05-12T12:40:53.000 -101.57396 -101.57240 -19.17870 -19.17007 -19.12496 -10.31679 -10.28718 -10.24375 -10.24079 -10.23445 -10.20729 -10.20101 -10.19851 -10.19576 -10.19464 -10.18118 -10.18000 -10.17971 -10.17866 -10.17804 -10.17768 -10.17605 -10.17425 -10.17421 -10.15963 -10.15784 -9.48850 -9.48690 -7.25324 -7.25173 -7.24323 -7.24291 -7.24152 -7.24133 -1.11855 -1.08399 -1.03333 -0.92412 -0.89272 -0.87275 -0.85920 -0.84434 -0.79186 -0.77355 -0.76514 -0.75589 -0.74615 -0.73561 -0.71557 -0.69258 -0.65698 -0.63966 -0.62022 -0.61030 -0.58968 -0.58358 -0.56154 -0.55546 -0.54959 -0.52010 -0.51284 -0.50172 -0.49243 -0.48817 -0.48021 -0.47996 -0.47671 -0.47119 -0.45179 -0.44898 -0.44182 -0.43733 -0.43520 -0.43072 -0.42080 -0.41188 -0.41031 -0.40460 -0.40281 -0.39696 -0.38642 -0.38023 -0.37842 -0.37531 -0.36865 -0.36225 -0.36013 -0.35464 -0.34982 -0.34711 -0.33729 -0.33229 -0.32541 -0.32279 -0.32170 -0.30249 -0.28848 -0.26848 -0.26207 -0.25648 -0.24617 -0.23195 -0.03149 -0.02674 -0.02232 -0.01933 -0.01346 -0.00923 -0.00650 0.00391 0.01350 0.01494 0.01856 0.02058 0.02745 0.03072 0.03695 0.03796 0.04296 0.04469 0.04664 0.04983 0.05438 0.05833 0.06203 0.06808 0.06942 0.07088 0.07255 0.07545 0.08097 0.08382 0.08669 0.08924 0.09574 0.09861 0.09988 0.10433 0.10542 0.10771 0.11109 0.11407 0.11719 0.11794 0.12141 0.12346 0.12856 0.12953 0.13187 0.13418 0.13508 0.13611 0.13957 0.14088 0.14664 0.14945 0.15125 0.15215 0.15679 0.15894 0.16035 0.16271 0.16839 0.16941 0.17107 0.17333 0.17604 0.18061 0.18133 0.18544 0.18771 0.19220 0.19474 0.19767 0.19939 0.20298 0.20327 0.20600 0.20687 0.20948 0.21155 0.21591 0.21779 0.21959 0.22363 0.22460 0.22746 0.22963 0.23258 0.23338 0.23720 0.23979 0.24248 0.24400 0.24570 0.24729 0.24881 0.25034 0.25287 0.25579 0.25701 0.26157 0.26316 0.26719 0.26785 0.26912 0.27222 0.27442 0.27792 0.27992 0.28078 0.28231 0.28484 0.28700 0.28878 0.29466 0.29964 0.30217 0.30384 0.30670 0.30832 0.31073 0.31440 0.31850 0.32403 0.32619 0.33177 0.33234 0.33516 0.33809 0.34193 0.34801 0.35272 0.35460 0.35948 0.36007 0.36400 0.36787 0.37090 0.37347 0.37669 0.38030 0.38414 0.38934 0.39312 0.39879 0.40101 0.40536 0.40873 0.41643 0.42026 0.44020 0.44352 0.45375 0.45818 0.46578 0.46828 0.47221 0.47869 0.48533 0.48674 0.49295 0.50008 0.50278 0.51435 0.52049 0.52251 0.53078 0.53317 0.53802 0.54241 0.54514 0.55309 0.55632 0.55658 0.56082 0.56566 0.57464 0.57966 0.58298 0.58934 0.59109 0.59513 0.59872 0.60268 0.60584 0.61057 0.61694 0.62475 0.62847 0.63304 0.63609 0.64361 0.64725 0.65270 0.65705 0.66672 0.66858 0.67309 0.67542 0.68042 0.68503 0.69016 0.69270 0.69551 0.69974 0.70182 0.70531 0.71204 0.71329 0.71603 0.72149 0.72376 0.72689 0.73088 0.73956 0.74173 0.74687 0.75030 0.75504 0.75849 0.75931 0.76523 0.77171 0.77705 0.78285 0.78603 0.78931 0.79252 0.79906 0.80205 0.80701 0.81205 0.81621 0.82859 0.83161 0.83375 0.83995 0.84326 0.84984 0.85250 0.85692 0.87369 0.87758 0.88296 0.88819 0.89910 0.90067 0.90585 0.90843 0.91837 0.92653 0.92970 0.93588 0.94036 0.94396 0.95274 0.95558 0.95938 0.97020 0.97333 0.97896 0.98579 0.99151 0.99565 1.01011 1.01437 1.01828 1.03101 1.04203 1.04312 1.05007 1.05050 1.05679 1.06365 1.07226 1.07477 1.07761 1.08977 1.09666 1.10150 1.11192 1.11770 1.12840 1.13588 1.14652 1.15128 1.15382 1.15925 1.18112 1.18703 1.19846 1.20310 1.22118 1.22903 1.23430 1.24828 1.27290 1.28649 1.29764 1.30566 1.31591 1.32240 1.33599 1.34506 1.35011 1.36152 1.37109 1.37707 1.40537 1.41406 1.42093 1.42916 1.43947 1.44754 1.45847 1.46990 1.47970 1.48254 1.48942 1.50076 1.50842 1.51884 1.52347 1.52429 1.53314 1.53555 1.54981 1.55369 1.56410 1.57169 1.57434 1.58025 1.58639 1.59565 1.59896 1.60275 1.61296 1.61679 1.63188 1.64297 1.64760 1.65216 1.66193 1.66475 1.66742 1.67230 1.67849 1.68799 1.69051 1.69435 1.70737 1.71246 1.71424 1.72656 1.73792 1.74422 1.74750 1.76143 1.76475 1.76659 1.76955 1.77482 1.79785 1.79893 1.81056 1.81295 1.81898 1.83291 1.84380 1.84929 1.85773 1.87127 1.87544 1.88327 1.89900 1.91075 1.91385 1.91460 1.92272 1.93304 1.93520 1.93767 1.94241 1.95772 1.96230 1.97495 1.97752 1.98332 1.98823 1.99343 2.00741 2.01490 2.01784 2.02677 2.02872 2.03335 2.03938 2.04474 2.05482 2.07060 2.08467 2.09256 2.09968 2.10914 2.11420 2.13230 2.13806 2.15683 2.15893 2.17872 2.19842 2.20309 2.23613 2.23966 2.24603 2.25243 2.27570 2.27762 2.28629 2.29847 2.31802 2.33259 2.34074 2.34728 2.34837 2.36199 2.36710 2.39089 2.40315 2.41311 2.41675 2.42490 2.44236 2.45236 2.47254 2.48090 2.49311 2.50263 2.50959 2.51945 2.52868 2.53126 2.54393 2.55035 2.55868 2.56822 2.58269 2.61973 2.62117 2.62983 2.63528 2.64473 2.65861 2.66020 2.66769 2.67061 2.67816 2.68122 2.71180 2.71810 2.72305 2.72987 2.73413 2.73853 2.74974 2.75589 2.75763 2.76547 2.77411 2.77950 2.78913 2.79279 2.79986 2.80333 2.81445 2.81794 2.82516 2.83817 2.84716 2.85670 2.85910 2.87295 2.87861 2.88869 2.89232 2.90317 2.90964 2.92644 2.93484 2.93877 2.95251 2.95934 2.96884 2.97687 2.99251 3.00851 3.02571 3.03165 3.05570 3.06956 3.07269 3.09189 3.10574 3.11038 3.11708 3.12047 3.15523 3.16239 3.17170 3.17452 3.18862 3.19485 3.22804 3.23798 3.25557 3.27727 3.28087 3.31100 3.35465 3.36776 3.37563 3.38683 3.40177 3.40677 3.45416 3.47268 3.52868 3.54685 3.56458 3.57654 3.60960 3.61942 3.65202 3.65430 3.66798 3.68845 3.70791 3.72924 3.79067 3.80854 3.83205 3.84298 3.85222 3.86106 3.95311 3.99797 4.00831 4.04063 4.04417 4.10360 4.13718 4.14732 4.15983 4.18128 4.18569 4.23204 4.24086 4.31688 4.32249 4.53835 4.55533 4.84497 4.85498 5.09973 5.13724 5.15624 5.29294 5.41873 5.44136 5.66299 5.86391 5.89425 9.77603 9.81066 23.54064 23.59835 23.62770 23.79965 23.84290 23.87382 23.88824 23.94912 23.96399 23.96794 23.97426 23.98405 23.99635 24.01245 24.07921 24.07964 24.09679 24.10498 24.19010 24.19215 24.19780 25.92822 25.94735 26.00573 26.11149 26.64344 26.68995 49.93175 49.98409 50.02136 215.77261 215.80915 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 0.186581 0.281187 0.041014 -0.305622 -0.028446 0.216814 0.143294 0.170107 -0.523041 -0.571265 -0.560207 -0.808993 -0.238947 -0.022413 0.511847 0.971698 -0.359884 -1.147351 -0.292276 -0.348302 -0.550114 0.184144 -0.127375 0.284244 -0.238792 -0.399681 0.189902 0.198851 0.164595 0.158367 0.169553 0.163754 0.154891 0.164939 0.200306 0.211928 0.219628 0.190623 0.159964 0.170350 0.164680 0.177013 0.166301 0.162588 0.168771 0.174775 -0.00000 -0.2617 4.0086 3.8946 5.5951 -163.2891 -161.6116 -164.8326 2.8810 -7.9013 1.7350 -0.0446 1.6328 -1.5882 2.8810 -7.9013 1.7350 79.9310 68.5533 8.3401 -11.9448 70.9759 -12.9664 -11.2304 -14.6284 37.3255 6.8075 -8906.5066 -4947.5860 -1132.3378 136.7691 -275.6773 129.7978 -61.1880 38.7099 -10.5316 -2212.2272 -1667.7780 -985.7936 12.7262 1.8363 -10.2050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 VALENTIN 2023-05-12T00:00:00.000 0 Wavefunction Permethrin CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7020488 RMSD=5.555e-09 Dipole=-0.2388233,-1.8055024,1.2364396 Quadrupole=1.0495254,1.0684467,-2.117972,1.1931843,5.7187568,-2.1686229 PG=C01 [X(C21H20Cl2O3)] 0 3.6834570893 -0.0232321143 -2.0397557392 0 4.9059586154 0.5953381465 0.5507658562 0 -1.8367479814 -2.1642395161 0.8668986074 0 -1.1494064184 -1.8840710348 -1.2664924708 0 -2.4376241659 2.8751143441 0.7707069148 0 1.4380685745 -3.2676579756 -0.0185363361 0 1.6828645772 -1.8034367276 -0.3297873509 0 0.462043896 -2.2048445686 0.4939970251 0 2.2744790421 -3.9686264915 1.034583108 0 1.0433863525 -4.167143968 -1.1725246923 0 2.7602978692 -1.0400135498 0.319618352 0 -0.8861708706 -2.0603571234 -0.0909050068 0 3.6484591402 -0.2726833662 -0.3072741935 0 -3.2172072301 -2.0156325473 0.4547791219 0 -3.5988740322 -0.5802205589 0.1734766203 0 -2.8044374653 0.4765037202 0.6136157992 0 -4.7864332111 -0.3157906661 -0.5161106208 0 -3.1886820607 1.7872257729 0.3372961696 0 -5.1712453944 1.0016474486 -0.7583636332 0 -4.3717842329 2.0648590419 -0.3401372185 0 -1.0507951486 2.7382937752 0.8566917689 0 -0.3078040062 2.2567711418 -0.220547283 0 -0.4338013928 3.1566634315 2.0300699062 0 1.0780228554 2.1844531831 -0.1069140115 0 0.9570879264 3.0880954182 2.1278846571 0 1.7150810065 2.5984294693 1.064862175 0 1.455070802 -1.5247709632 -1.3516199199 0 0.5047437441 -2.0198825443 1.5597377029 0 3.2256337409 -4.293331273 0.6013174951 0 2.4885263624 -3.3329728984 1.8949413032 0 1.7468944706 -4.8569909435 1.3939101448 0 0.4303642085 -4.9992445268 -0.8121531153 0 0.4856304199 -3.636465765 -1.943793092 0 1.944877191 -4.5861413953 -1.6294802578 0 2.8545386247 -1.1098616821 1.3973219936 0 -3.4080928974 -2.64457779 -0.41596168 0 -3.7862475271 -2.4065084417 1.2989733939 0 -1.885157197 0.2872949595 1.1514144734 0 -5.4021115828 -1.1370993189 -0.866274875 0 -6.0915858605 1.2054334937 -1.293635283 0 -4.6469183895 3.0933620489 -0.5396791133 0 -0.8109715065 1.9361304184 -1.1245444891 0 -1.0399316322 3.5255083059 2.848809933 0 1.6595486008 1.8088142787 -0.9398696277 0 1.4439332321 3.4117332949 3.0408359791 0 2.7933648732 2.5379750562 1.1474164209 Gaussian 16 12-May-2023 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=Water) 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:3.6835,-.0232,-2.0398;4.906,.5953,.5508;-1.8367,-2.1642,.8669;-1.1494,-1.8841,-1.2665;-2.4376,2.8751,.7707;1.4381,-3.2677,-.0185;1.6829,-1.8034,-.3298;.462,-2.2048,.494;2.2745,-3.9686,1.0346;1.0434,-4.1671,-1.1725;2.7603,-1.04,.3196;-.8862,-2.0604,-.0909;3.6485,-.2727,-.3073;-3.2172,-2.0156,.4548;-3.5989,-.5802,.1735;-2.8044,.4765,.6136;-4.7864,-.3158,-.5161;-3.1887,1.7872,.3373;-5.1712,1.0016,-.7584;-4.3718,2.0649,-.3401;-1.0508,2.7383,.8567;-.3078,2.2568,-.2205;-.4338,3.1567,2.0301;1.078,2.1845,-.1069;.9571,3.0881,2.1279;1.7151,2.5984,1.0649;1.4551,-1.5248,-1.3516;.5047,-2.0199,1.5597;3.2256,-4.2933,.6013;2.4885,-3.333,1.8949;1.7469,-4.857,1.3939;.4304,-4.9992,-.8122;.4856,-3.6365,-1.9438;1.9449,-4.5861,-1.6295;2.8545,-1.1099,1.3973;-3.4081,-2.6446,-.416;-3.7862,-2.4065,1.299;-1.8852,.2873,1.1514;-5.4021,-1.1371,-.8663;-6.0916,1.2054,-1.2936;-4.6469,3.0934,-.5397;-.811,1.9361,-1.1245;-1.0399,3.5255,2.8488;1.6595,1.8088,-.9399;1.4439,3.4117,3.0408;2.7934,2.538,1.1474; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/water/CONF8/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF8 water 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 2617.6056085726 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 -0.0552981143 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930519 0.000000 6.595848 7.292414 0.000000 5.236146 6.790975 2.258825 0.000000 7.332581 7.692461 5.075962 5.334748 0.000000 4.433215 5.222366 3.567345 3.188532 7.305994 0.000000 3.177340 4.113129 3.734958 2.984238 6.330747 1.516821 0.000000 4.642934 5.252868 2.329195 2.408109 5.855820 1.531302 1.526484 0.000000 5.196433 5.290419 4.492896 4.622046 8.313263 1.516575 2.626702 2.586132 0.000000 4.989396 6.369492 4.057838 3.166953 8.092403 1.515433 2.589643 2.639294 2.535019 0.000000 2.729966 2.707705 4.764056 4.302786 6.523044 2.612477 1.471532 2.582481 3.053517 3.866939 0.000000 5.369301 6.404157 1.353431 1.217528 5.244832 2.620096 2.592878 1.476709 3.859783 3.054774 3.808722 0.000000 1.750698 1.752427 5.919811 5.151328 6.936215 3.733506 2.491440 3.811630 4.165141 4.764650 1.330647 4.879084 0.000000 7.603389 8.533007 1.448307 2.693675 4.962556 4.843882 4.967019 3.684322 5.857386 5.042795 6.058108 2.394473 7.124323 0.000000 7.631578 8.593978 2.468813 3.126248 3.693850 5.712266 5.444841 4.385566 6.835135 6.018997 6.377447 3.101525 7.269769 1.511691 0.000000 7.027296 7.711568 2.823845 3.441838 2.431576 5.693612 5.120939 4.227746 6.762528 6.289635 5.775166 3.257570 6.561188 2.531077 1.393384 0.000000 8.610815 9.793408 3.745680 4.031196 4.165895 6.906919 6.640755 5.668805 8.099651 7.017877 7.627325 4.293758 8.437587 2.508896 1.398482 2.415020 0.000000 7.493626 8.184704 4.209784 4.495465 1.391199 6.861872 6.088499 5.411929 7.966315 7.459523 6.586650 4.504310 7.169742 3.804780 2.408297 1.393553 2.775570 0.000000 9.005448 10.170002 4.876801 4.976018 3.649742 7.902996 7.418288 6.601814 9.130011 8.093799 8.260739 5.308789 8.922701 3.793937 2.417227 2.785657 1.393704 2.397532 0.000000 8.493276 9.435556 5.076280 5.180338 2.373070 7.892627 7.184886 6.503233 9.081058 8.297879 7.806543 5.406387 8.354010 4.314551 2.803147 2.426745 2.422889 1.391304 1.394443 0.000000 6.199079 6.337883 4.965144 5.087621 1.396212 6.559872 5.432122 5.182166 7.488115 7.495891 5.393374 4.894087 5.701210 5.239722 4.239343 2.872289 5.016673 2.396844 4.754204 3.593728 0.000000 4.943491 5.526174 4.802660 4.353030 2.429211 5.797258 4.523271 4.583585 6.855590 6.633149 4.535837 4.357627 4.696560 5.212881 4.362903 3.177791 5.173350 2.971720 5.051499 4.070266 1.394397 0.000000 6.605076 6.104242 5.624343 6.065346 2.383395 6.998042 5.886578 5.648701 7.687362 8.128767 5.544368 5.649821 5.821379 6.081245 5.237263 3.848313 6.122612 3.511440 5.904476 4.724154 1.390155 2.427130 0.000000 3.924034 4.196537 5.324972 4.781104 3.688767 5.464701 4.039650 4.472858 6.371414 6.440459 3.661853 4.677256 3.561574 6.033674 5.440166 4.302296 6.388310 4.308118 6.393494 5.456106 2.401487 1.392357 2.792401 0.000000 5.872195 4.928968 6.081334 6.378209 3.662153 6.725628 5.522136 5.561463 7.261415 7.971113 4.854140 5.901457 4.946545 6.802357 6.167094 4.823121 7.180890 4.699561 7.088030 5.961126 2.402059 2.793955 1.396009 2.413611 0.000000 4.515115 3.802416 5.944552 5.808039 4.172295 5.971723 4.617630 4.996742 6.590908 7.157518 3.858255 5.459542 3.723439 6.781536 6.255917 5.013206 7.298071 5.023375 7.300367 6.269661 2.777223 2.420965 2.420939 1.396524 1.394397 0.000000 2.773780 4.474658 4.020798 2.630522 6.246306 2.194324 1.083368 2.203385 3.512524 2.680241 2.175234 2.712502 2.733008 5.033310 5.362877 5.100065 6.412182 5.948630 7.116376 6.918149 5.415693 4.322859 6.076141 3.930624 5.799437 4.786207 0.000000 5.200691 5.218055 2.446109 3.277535 5.765509 2.217879 2.237213 1.082514 2.684279 3.516550 2.754190 2.158912 4.052331 3.882508 4.564430 4.251796 5.933770 5.443329 6.835210 6.638913 5.055118 4.703128 5.281923 4.558817 5.159345 4.799857 3.102299 0.000000 5.041688 5.169636 5.498297 5.332375 9.137166 2.152118 3.073543 3.465649 1.094462 2.815074 3.298480 4.729935 4.143661 6.835173 7.781012 7.688513 9.014582 8.842303 10.019636 9.951567 8.233882 7.487622 8.422305 6.861160 7.871605 7.070573 3.822798 3.672925 0.000000 5.278644 4.804416 4.596826 5.032746 8.004449 2.183832 2.817444 2.709603 1.090912 3.491936 2.795204 4.117246 3.944689 6.030327 6.899096 6.646004 8.236601 7.802140 9.192446 9.010884 7.103875 6.598484 7.118542 6.036467 6.605277 6.038939 3.857173 2.402491 1.771744 0.000000 6.237432 6.357552 4.513440 4.929965 8.813854 2.148571 3.507054 3.081325 1.093916 2.749073 4.092726 4.118115 5.246509 5.796343 6.953953 7.054761 8.182607 8.343978 9.317542 9.399849 8.111968 7.578514 8.329393 7.230615 8.017912 7.462746 4.327446 3.101551 1.769911 1.767394 0.000000 6.070447 7.293000 3.999533 3.522273 8.528560 2.154922 3.466211 3.084753 2.805952 1.094557 4.731280 3.300079 5.740333 4.879737 6.060858 6.517713 7.016934 7.776561 8.209240 8.554822 8.052849 7.317421 8.680083 7.247230 8.621272 7.930847 3.662378 3.808936 3.210879 3.786932 2.572976 0.000000 4.826050 6.608350 3.932032 2.490576 7.636400 2.179397 2.719996 2.827175 3.490134 1.089755 4.127797 2.792696 4.898644 4.700134 5.523282 5.855032 6.392168 6.936885 7.410640 7.659719 7.130279 6.191071 7.923607 6.132548 7.875313 7.031179 2.397861 3.858553 3.796930 4.340459 3.771039 1.772239 0.000000 4.900115 6.353677 5.137918 4.124019 8.979842 2.142520 3.082417 3.518313 2.754486 1.094099 4.127823 4.094097 4.822483 6.131783 7.073276 7.295056 8.048977 8.416736 9.089633 9.262744 8.294725 7.340648 8.888276 6.993611 8.601595 7.676610 3.112733 4.339445 2.588925 3.779885 3.041948 1.769867 1.769203 0.000000 3.698834 2.798694 4.837482 4.871025 6.654297 2.943998 2.199266 2.781908 2.939487 4.385357 1.084069 4.136565 2.058355 6.210870 6.589754 5.929145 7.916832 6.785078 8.574302 8.081916 5.509284 4.894091 5.423724 4.033763 4.664428 3.893625 3.112449 2.525085 3.302395 2.307339 3.907412 5.087799 4.812328 4.698248 0.000000 7.732932 8.975248 2.084606 2.530501 5.728612 4.902189 5.160697 3.999919 6.012388 4.765109 6.415976 2.609036 7.445309 1.090962 2.155320 3.341494 2.707970 4.500713 4.064592 4.807624 6.012637 5.802861 6.963037 6.598506 7.641302 7.478561 5.077380 4.427632 6.910830 6.370579 5.894430 4.520528 4.298743 5.822077 6.698052 0.000000 8.521948 9.226340 2.011450 3.715843 5.476622 5.456271 5.738270 4.328584 6.264385 5.703815 6.758972 3.234506 7.899880 1.090530 2.153411 3.121766 2.943807 4.343882 4.215019 4.798194 5.843569 6.012877 6.536228 6.834806 7.305956 7.441023 5.939236 4.316258 7.294745 6.370738 6.052234 5.381352 5.502479 6.795030 6.766905 1.772196 0.000000 6.425687 6.824582 2.468464 3.332031 2.673381 5.005028 4.392710 3.486016 5.952234 5.815418 4.902437 2.837746 5.749979 2.750115 2.155405 1.081713 3.400258 2.147500 3.867289 3.401143 2.605843 2.872135 3.333428 3.736715 4.108082 4.279083 4.550372 3.346853 6.885124 5.726105 6.301927 6.096289 5.531441 6.793594 4.947447 3.656758 3.300378 0.000000 9.228506 10.548254 4.095208 4.336317 5.250310 7.214292 7.136435 6.113815 8.400051 7.128773 8.248678 4.674112 9.108926 2.700150 2.154730 3.397308 1.084538 3.859991 2.153876 3.404546 6.076285 6.155265 7.176999 7.321303 8.201017 8.266674 6.885260 6.446378 9.303420 8.643399 8.369846 6.995489 6.486400 8.152093 8.561360 2.539957 2.985082 4.297550 0.000000 9.880171 11.167812 5.841768 5.828457 4.516722 8.850431 8.391924 7.601032 10.108538 8.932362 9.273644 6.261653 9.900819 4.657711 3.399204 3.869663 2.149905 3.380129 1.084007 2.146040 5.690618 5.975698 6.845790 7.332808 8.058227 8.273270 8.025547 7.877561 10.983526 10.216774 10.267310 9.014748 8.193074 9.911603 9.624707 4.774310 5.008226 4.951292 2.479006 0.000000 9.019897 9.934116 6.125185 6.126638 2.577930 8.818233 8.005551 7.432427 10.012778 9.246351 8.525845 6.395736 8.955309 5.397671 3.886155 3.401878 3.412088 2.145118 2.167490 1.083206 3.874020 4.430535 4.935380 5.812775 6.206514 6.579859 7.695497 7.555954 10.855514 9.906550 10.384013 9.557370 8.579346 10.179106 8.814245 5.871452 5.862591 4.284989 4.309731 2.493950 0.000000 4.987645 6.106364 4.672376 3.837789 2.668271 5.775885 4.564561 4.624707 7.003427 6.378942 4.867957 4.128678 5.043145 4.888831 3.973573 3.020864 4.609299 2.795113 4.474297 3.648459 2.150879 1.083143 3.403461 2.159985 3.877029 3.407797 4.142988 4.958479 7.620956 6.911399 7.683215 7.052512 5.779807 7.098570 5.392017 5.313193 5.795189 3.008741 5.530824 5.333610 4.049165 0.000000 7.668248 7.015733 6.077509 6.797885 2.587483 7.778770 6.776043 6.374796 8.392782 8.926827 6.456202 6.314068 6.809415 6.416865 5.528346 4.172050 6.333604 3.734495 6.037328 4.837781 2.142046 3.400979 1.083409 3.875624 2.167752 3.410578 7.026661 5.899075 9.185887 7.771657 8.952621 9.393393 8.751586 9.734630 6.225783 7.371356 6.718115 3.752544 7.387177 6.932663 4.967792 4.285568 0.000000 2.943187 3.772757 5.592286 4.651270 4.566168 5.164153 3.663482 4.427126 6.136402 6.012143 3.303601 4.708706 2.947639 6.352494 5.882010 4.910758 6.800309 5.013677 6.880713 6.066483 3.381941 2.142094 3.875481 1.083094 3.397224 2.155348 3.365136 4.715987 6.485681 5.929699 7.063081 6.919311 5.660126 6.438356 3.925447 6.766696 7.241413 4.387873 7.651854 7.782628 6.448391 2.480682 4.958662 0.000000 6.528925 5.110592 6.824980 7.302331 4.528569 7.346704 6.214192 6.244713 7.693151 8.680566 5.381068 6.721678 5.444695 7.607248 7.041829 5.705754 8.084786 5.604398 8.000189 6.860584 3.383442 3.878033 2.147696 3.398299 1.084085 2.153940 6.607788 5.707730 8.276094 6.920644 8.436584 9.306847 8.685734 9.275171 5.013558 8.495323 8.015037 4.941141 9.100864 8.968804 7.072476 4.961088 2.493873 4.296726 0.000000 4.184509 2.931362 6.605108 6.397413 5.255361 6.074673 4.718389 5.325068 6.528234 7.307747 3.672648 6.018063 3.278279 7.572454 7.178609 5.989157 8.268291 6.083157 8.332306 7.333213 3.860339 3.401125 3.402419 2.154233 2.153106 1.083128 4.954000 5.116821 6.866719 5.926192 7.472709 8.138388 7.280449 7.693122 3.656899 8.231712 8.231779 5.191738 9.204725 9.310035 7.649350 4.302937 4.308610 2.484749 2.483839 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:-3.5778,-.5141,-2.0739;-4.5126,-1.8193,.3778;1.4728,2.2802,1.1181;.7635,2.2192,-1.0256;3.1535,-2.4072,.1337;-2.0018,2.759,.4671;-1.9356,1.3515,-.0944;-.7944,1.8696,.777;-2.9205,3.067,1.6338;-1.8677,3.9059,-.5142;-2.7888,.2683,.4197;.5238,2.1307,.1648;-3.5166,-.5603,-.3248;2.8314,2.5152,.675;3.5034,1.27,.1429;2.9803,.0039,.3972;4.6863,1.3979,-.5922;3.6278,-1.1219,-.1082;5.3374,.26,-1.0651;4.8098,-1.0098,-.8335;1.7758,-2.5997,.2537;.8958,-2.1208,-.7161;1.3209,-3.3377,1.3404;-.4655,-2.3797,-.5802;-.0453,-3.5987,1.4602;-.941,-3.1176,.5059;-1.7009,1.3078,-1.1511;-.7456,1.502,1.7941;-3.9389,3.2399,1.2721;-2.95,2.2633,2.3709;-2.5832,3.9766,2.1392;-1.4347,4.7804,-.0184;-1.2445,3.6515,-1.3712;-2.8593,4.1845,-.8831;-2.8452,.1318,1.4937;2.8393,3.3091,-.0733;3.3406,2.8744,1.57;2.0682,-.1106,.9674;5.0908,2.3829,-.7977;6.2538,.3603,-1.6354;5.293,-1.902,-1.2128;1.2738,-1.5476,-1.5539;2.0307,-3.6953,2.0767;-1.1535,-2.0077,-1.3294;-.4063,-4.1726,2.3061;-2.0014,-3.3141,.6067; 0.2306662 0.1299298 0.0949814 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= 1.12D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.92D-07 NBFU= 707 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= 722 717 717 718 722 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70204875394 -1958.70204875 1 1.952053841100e+03 -9.840255968281e+03 3.311935924169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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 4.7305 262.09 0.0252 0.000 99 105 0.10578 100 105 0.13906 102 103 0.58032 102 104 -0.32892 -1958.52820564 2 Singlet-A 4.9817 248.88 0.0763 0.000 102 103 0.31938 102 104 0.55376 102 105 0.24593 3 Singlet-A 5.0673 244.68 0.1085 0.000 102 103 -0.16956 102 104 -0.19993 102 105 0.63046 4 Singlet-A 5.1227 242.03 0.0376 0.000 98 105 -0.18184 100 103 0.11571 100 105 0.10929 100 109 -0.11580 101 103 0.24633 101 106 0.27756 102 107 0.44574 102 108 0.16850 5 Singlet-A 5.1436 241.04 0.0094 0.000 98 105 0.10674 101 103 0.17341 101 104 0.12111 101 106 0.52150 102 106 -0.17261 102 107 -0.25960 102 108 -0.11449 6 Singlet-A 5.3114 233.43 0.1183 0.000 101 103 0.56139 101 106 -0.20070 101 108 -0.16823 101 109 0.10429 102 106 0.22178 102 107 -0.15238 7 Singlet-A 5.3491 231.78 0.0008 0.000 101 103 -0.12733 101 104 0.11371 101 106 0.19147 102 106 0.59086 102 107 0.13637 102 108 -0.18460 8 Singlet-A 5.4101 229.17 0.0428 0.000 99 103 0.10978 100 103 -0.10591 101 104 0.54449 101 107 0.17612 102 106 -0.17666 102 107 0.21858 102 109 -0.13405 9 Singlet-A 5.4612 227.03 0.0121 0.000 99 105 -0.10362 100 103 0.27740 101 103 -0.17122 101 104 0.30800 101 105 0.13648 102 106 0.11399 102 107 -0.23392 102 108 0.32850 102 109 0.20703 10 Singlet-A 5.4903 225.82 0.0051 0.000 99 103 0.11503 100 103 -0.39040 100 104 -0.10269 102 106 0.11942 102 108 0.44720 102 109 -0.26378 PT50040.400S 2023-05-12T14:25:14.000 -101.57396 -101.57240 -19.17870 -19.17007 -19.12496 -10.31679 -10.28718 -10.24375 -10.24079 -10.23445 -10.20729 -10.20102 -10.19851 -10.19576 -10.19464 -10.18118 -10.18000 -10.17971 -10.17866 -10.17804 -10.17768 -10.17605 -10.17425 -10.17421 -10.15963 -10.15784 -9.48850 -9.48690 -7.25324 -7.25173 -7.24323 -7.24291 -7.24152 -7.24133 -1.11855 -1.08399 -1.03333 -0.92412 -0.89272 -0.87275 -0.85920 -0.84434 -0.79186 -0.77355 -0.76514 -0.75589 -0.74615 -0.73561 -0.71557 -0.69258 -0.65698 -0.63966 -0.62022 -0.61030 -0.58968 -0.58358 -0.56154 -0.55546 -0.54959 -0.52010 -0.51284 -0.50172 -0.49243 -0.48817 -0.48021 -0.47996 -0.47671 -0.47119 -0.45179 -0.44898 -0.44182 -0.43733 -0.43520 -0.43072 -0.42080 -0.41188 -0.41031 -0.40460 -0.40281 -0.39696 -0.38642 -0.38023 -0.37842 -0.37531 -0.36865 -0.36225 -0.36013 -0.35464 -0.34982 -0.34711 -0.33729 -0.33229 -0.32541 -0.32279 -0.32170 -0.30249 -0.28848 -0.26848 -0.26207 -0.25648 -0.24617 -0.23195 -0.03149 -0.02674 -0.02232 -0.01933 -0.01346 -0.00923 -0.00650 0.00391 0.01350 0.01494 0.01856 0.02058 0.02745 0.03072 0.03695 0.03796 0.04296 0.04469 0.04664 0.04983 0.05438 0.05833 0.06203 0.06808 0.06942 0.07088 0.07255 0.07545 0.08097 0.08382 0.08669 0.08924 0.09574 0.09861 0.09988 0.10433 0.10542 0.10771 0.11109 0.11407 0.11719 0.11794 0.12141 0.12346 0.12856 0.12953 0.13187 0.13418 0.13508 0.13611 0.13957 0.14088 0.14664 0.14945 0.15125 0.15215 0.15679 0.15894 0.16035 0.16271 0.16839 0.16941 0.17107 0.17333 0.17604 0.18061 0.18133 0.18544 0.18771 0.19220 0.19474 0.19767 0.19939 0.20298 0.20327 0.20600 0.20687 0.20948 0.21155 0.21591 0.21779 0.21959 0.22363 0.22460 0.22746 0.22963 0.23258 0.23338 0.23720 0.23979 0.24248 0.24400 0.24570 0.24729 0.24881 0.25034 0.25287 0.25579 0.25701 0.26157 0.26316 0.26719 0.26785 0.26912 0.27222 0.27442 0.27792 0.27992 0.28078 0.28231 0.28484 0.28700 0.28878 0.29466 0.29964 0.30217 0.30384 0.30670 0.30832 0.31073 0.31440 0.31850 0.32403 0.32619 0.33177 0.33234 0.33516 0.33809 0.34193 0.34801 0.35272 0.35460 0.35948 0.36007 0.36400 0.36787 0.37090 0.37347 0.37669 0.38030 0.38414 0.38934 0.39312 0.39879 0.40101 0.40536 0.40873 0.41643 0.42026 0.44020 0.44352 0.45375 0.45818 0.46578 0.46828 0.47221 0.47869 0.48533 0.48674 0.49295 0.50008 0.50278 0.51435 0.52049 0.52251 0.53078 0.53317 0.53802 0.54241 0.54514 0.55309 0.55632 0.55658 0.56082 0.56566 0.57464 0.57966 0.58298 0.58934 0.59109 0.59513 0.59872 0.60268 0.60584 0.61057 0.61694 0.62475 0.62847 0.63304 0.63609 0.64361 0.64725 0.65270 0.65705 0.66672 0.66858 0.67309 0.67542 0.68042 0.68503 0.69016 0.69270 0.69551 0.69974 0.70182 0.70531 0.71204 0.71329 0.71603 0.72149 0.72376 0.72689 0.73088 0.73956 0.74173 0.74687 0.75030 0.75504 0.75849 0.75931 0.76523 0.77171 0.77705 0.78285 0.78603 0.78931 0.79252 0.79906 0.80205 0.80701 0.81205 0.81621 0.82859 0.83161 0.83375 0.83995 0.84326 0.84984 0.85250 0.85692 0.87369 0.87758 0.88296 0.88819 0.89910 0.90067 0.90585 0.90843 0.91837 0.92653 0.92970 0.93588 0.94036 0.94396 0.95274 0.95558 0.95938 0.97020 0.97333 0.97896 0.98579 0.99151 0.99565 1.01011 1.01437 1.01828 1.03101 1.04203 1.04312 1.05007 1.05050 1.05679 1.06365 1.07226 1.07477 1.07761 1.08977 1.09666 1.10150 1.11192 1.11770 1.12840 1.13588 1.14652 1.15128 1.15382 1.15925 1.18112 1.18703 1.19846 1.20310 1.22118 1.22903 1.23430 1.24828 1.27290 1.28649 1.29764 1.30566 1.31591 1.32240 1.33599 1.34506 1.35011 1.36152 1.37109 1.37707 1.40537 1.41406 1.42093 1.42916 1.43947 1.44754 1.45847 1.46990 1.47970 1.48254 1.48942 1.50076 1.50842 1.51884 1.52347 1.52429 1.53314 1.53555 1.54981 1.55369 1.56410 1.57169 1.57434 1.58025 1.58639 1.59565 1.59896 1.60275 1.61296 1.61679 1.63188 1.64297 1.64760 1.65216 1.66193 1.66475 1.66742 1.67230 1.67849 1.68799 1.69051 1.69435 1.70737 1.71246 1.71424 1.72656 1.73792 1.74422 1.74750 1.76143 1.76475 1.76659 1.76955 1.77482 1.79785 1.79893 1.81056 1.81295 1.81898 1.83291 1.84380 1.84929 1.85773 1.87127 1.87544 1.88327 1.89900 1.91075 1.91385 1.91460 1.92272 1.93304 1.93520 1.93767 1.94241 1.95772 1.96230 1.97495 1.97752 1.98332 1.98823 1.99343 2.00741 2.01490 2.01784 2.02677 2.02872 2.03335 2.03938 2.04474 2.05482 2.07060 2.08467 2.09256 2.09968 2.10914 2.11420 2.13230 2.13806 2.15683 2.15893 2.17872 2.19842 2.20309 2.23613 2.23966 2.24603 2.25243 2.27570 2.27762 2.28629 2.29847 2.31802 2.33259 2.34074 2.34728 2.34837 2.36199 2.36710 2.39089 2.40315 2.41311 2.41675 2.42490 2.44236 2.45236 2.47254 2.48090 2.49311 2.50263 2.50959 2.51945 2.52868 2.53126 2.54393 2.55035 2.55868 2.56822 2.58269 2.61973 2.62117 2.62983 2.63528 2.64473 2.65861 2.66020 2.66769 2.67061 2.67816 2.68122 2.71180 2.71810 2.72305 2.72987 2.73413 2.73853 2.74974 2.75589 2.75763 2.76547 2.77411 2.77950 2.78913 2.79279 2.79986 2.80333 2.81445 2.81794 2.82516 2.83817 2.84716 2.85670 2.85910 2.87295 2.87861 2.88869 2.89232 2.90317 2.90964 2.92644 2.93484 2.93877 2.95251 2.95934 2.96884 2.97687 2.99251 3.00851 3.02571 3.03165 3.05570 3.06956 3.07269 3.09189 3.10574 3.11038 3.11708 3.12047 3.15523 3.16239 3.17170 3.17452 3.18862 3.19485 3.22804 3.23798 3.25557 3.27727 3.28087 3.31100 3.35465 3.36776 3.37563 3.38683 3.40177 3.40677 3.45416 3.47268 3.52868 3.54685 3.56458 3.57654 3.60960 3.61942 3.65202 3.65430 3.66798 3.68845 3.70791 3.72924 3.79067 3.80854 3.83205 3.84298 3.85222 3.86106 3.95311 3.99797 4.00831 4.04063 4.04417 4.10360 4.13718 4.14732 4.15983 4.18128 4.18569 4.23204 4.24086 4.31688 4.32249 4.53835 4.55533 4.84497 4.85498 5.09973 5.13724 5.15624 5.29294 5.41873 5.44136 5.66299 5.86391 5.89425 9.77603 9.81066 23.54064 23.59835 23.62770 23.79965 23.84290 23.87382 23.88824 23.94912 23.96399 23.96794 23.97426 23.98405 23.99635 24.01245 24.07921 24.07964 24.09679 24.10498 24.19010 24.19215 24.19780 25.92822 25.94735 26.00573 26.11149 26.64344 26.68995 49.93175 49.98409 50.02136 215.77261 215.80915 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 0.186581 0.281187 0.041014 -0.305622 -0.028446 0.216814 0.143294 0.170107 -0.523041 -0.571265 -0.560207 -0.808993 -0.238947 -0.022413 0.511847 0.971698 -0.359884 -1.147351 -0.292276 -0.348302 -0.550114 0.184144 -0.127375 0.284244 -0.238792 -0.399681 0.189902 0.198851 0.164595 0.158367 0.169553 0.163754 0.154891 0.164939 0.200306 0.211928 0.219628 0.190623 0.159964 0.170350 0.164680 0.177013 0.166301 0.162588 0.168771 0.174775 -0.00000 -0.2617 4.0086 3.8946 5.5951 -163.2890 -161.6116 -164.8326 2.8810 -7.9013 1.7350 -0.0446 1.6328 -1.5882 2.8810 -7.9013 1.7350 79.9310 68.5533 8.3401 -11.9448 70.9759 -12.9664 -11.2304 -14.6284 37.3255 6.8075 -8906.5064 -4947.5860 -1132.3378 136.7691 -275.6774 129.7978 -61.1880 38.7098 -10.5316 -2212.2273 -1667.7780 -985.7936 12.7262 1.8363 -10.2050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 VALENTIN 2023-05-12T00:00:00.000 0 Electronic spectrum Permethrin CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7020488 RMSD=8.792e-09 PG=C01 [X(C21H20Cl2O3)] 0 3.6834570893 -0.0232321143 -2.0397557392 0 4.9059586154 0.5953381465 0.5507658562 0 -1.8367479814 -2.1642395161 0.8668986074 0 -1.1494064184 -1.8840710348 -1.2664924708 0 -2.4376241659 2.8751143441 0.7707069148 0 1.4380685745 -3.2676579756 -0.0185363361 0 1.6828645772 -1.8034367276 -0.3297873509 0 0.462043896 -2.2048445686 0.4939970251 0 2.2744790421 -3.9686264915 1.034583108 0 1.0433863525 -4.167143968 -1.1725246923 0 2.7602978692 -1.0400135498 0.319618352 0 -0.8861708706 -2.0603571234 -0.0909050068 0 3.6484591402 -0.2726833662 -0.3072741935 0 -3.2172072301 -2.0156325473 0.4547791219 0 -3.5988740322 -0.5802205589 0.1734766203 0 -2.8044374653 0.4765037202 0.6136157992 0 -4.7864332111 -0.3157906661 -0.5161106208 0 -3.1886820607 1.7872257729 0.3372961696 0 -5.1712453944 1.0016474486 -0.7583636332 0 -4.3717842329 2.0648590419 -0.3401372185 0 -1.0507951486 2.7382937752 0.8566917689 0 -0.3078040062 2.2567711418 -0.220547283 0 -0.4338013928 3.1566634315 2.0300699062 0 1.0780228554 2.1844531831 -0.1069140115 0 0.9570879264 3.0880954182 2.1278846571 0 1.7150810065 2.5984294693 1.064862175 0 1.455070802 -1.5247709632 -1.3516199199 0 0.5047437441 -2.0198825443 1.5597377029 0 3.2256337409 -4.293331273 0.6013174951 0 2.4885263624 -3.3329728984 1.8949413032 0 1.7468944706 -4.8569909435 1.3939101448 0 0.4303642085 -4.9992445268 -0.8121531153 0 0.4856304199 -3.636465765 -1.943793092 0 1.944877191 -4.5861413953 -1.6294802578 0 2.8545386247 -1.1098616821 1.3973219936 0 -3.4080928974 -2.64457779 -0.41596168 0 -3.7862475271 -2.4065084417 1.2989733939 0 -1.885157197 0.2872949595 1.1514144734 0 -5.4021115828 -1.1370993189 -0.866274875 0 -6.0915858605 1.2054334937 -1.293635283 0 -4.6469183895 3.0933620489 -0.5396791133 0 -0.8109715065 1.9361304184 -1.1245444891 0 -1.0399316322 3.5255083059 2.848809933 0 1.6595486008 1.8088142787 -0.9398696277 0 1.4439332321 3.4117332949 3.0408359791 0 2.7933648732 2.5379750562 1.1474164209 Gaussian 16 12-May-2023 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=Water) 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:3.6835,-.0232,-2.0398;4.906,.5953,.5508;-1.8367,-2.1642,.8669;-1.1494,-1.8841,-1.2665;-2.4376,2.8751,.7707;1.4381,-3.2677,-.0185;1.6829,-1.8034,-.3298;.462,-2.2048,.494;2.2745,-3.9686,1.0346;1.0434,-4.1671,-1.1725;2.7603,-1.04,.3196;-.8862,-2.0604,-.0909;3.6485,-.2727,-.3073;-3.2172,-2.0156,.4548;-3.5989,-.5802,.1735;-2.8044,.4765,.6136;-4.7864,-.3158,-.5161;-3.1887,1.7872,.3373;-5.1712,1.0016,-.7584;-4.3718,2.0649,-.3401;-1.0508,2.7383,.8567;-.3078,2.2568,-.2205;-.4338,3.1567,2.0301;1.078,2.1845,-.1069;.9571,3.0881,2.1279;1.7151,2.5984,1.0649;1.4551,-1.5248,-1.3516;.5047,-2.0199,1.5597;3.2256,-4.2933,.6013;2.4885,-3.333,1.8949;1.7469,-4.857,1.3939;.4304,-4.9992,-.8122;.4856,-3.6365,-1.9438;1.9449,-4.5861,-1.6295;2.8545,-1.1099,1.3973;-3.4081,-2.6446,-.416;-3.7862,-2.4065,1.299;-1.8852,.2873,1.1514;-5.4021,-1.1371,-.8663;-6.0916,1.2054,-1.2936;-4.6469,3.0934,-.5397;-.811,1.9361,-1.1245;-1.0399,3.5255,2.8488;1.6595,1.8088,-.9399;1.4439,3.4117,3.0408;2.7934,2.538,1.1474; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/water/CONF8/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Permethrin CONF8 water 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 2617.6056085726 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 -0.0552981143 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930519 0.000000 6.595848 7.292414 0.000000 5.236146 6.790975 2.258825 0.000000 7.332581 7.692461 5.075962 5.334748 0.000000 4.433215 5.222366 3.567345 3.188532 7.305994 0.000000 3.177340 4.113129 3.734958 2.984238 6.330747 1.516821 0.000000 4.642934 5.252868 2.329195 2.408109 5.855820 1.531302 1.526484 0.000000 5.196433 5.290419 4.492896 4.622046 8.313263 1.516575 2.626702 2.586132 0.000000 4.989396 6.369492 4.057838 3.166953 8.092403 1.515433 2.589643 2.639294 2.535019 0.000000 2.729966 2.707705 4.764056 4.302786 6.523044 2.612477 1.471532 2.582481 3.053517 3.866939 0.000000 5.369301 6.404157 1.353431 1.217528 5.244832 2.620096 2.592878 1.476709 3.859783 3.054774 3.808722 0.000000 1.750698 1.752427 5.919811 5.151328 6.936215 3.733506 2.491440 3.811630 4.165141 4.764650 1.330647 4.879084 0.000000 7.603389 8.533007 1.448307 2.693675 4.962556 4.843882 4.967019 3.684322 5.857386 5.042795 6.058108 2.394473 7.124323 0.000000 7.631578 8.593978 2.468813 3.126248 3.693850 5.712266 5.444841 4.385566 6.835135 6.018997 6.377447 3.101525 7.269769 1.511691 0.000000 7.027296 7.711568 2.823845 3.441838 2.431576 5.693612 5.120939 4.227746 6.762528 6.289635 5.775166 3.257570 6.561188 2.531077 1.393384 0.000000 8.610815 9.793408 3.745680 4.031196 4.165895 6.906919 6.640755 5.668805 8.099651 7.017877 7.627325 4.293758 8.437587 2.508896 1.398482 2.415020 0.000000 7.493626 8.184704 4.209784 4.495465 1.391199 6.861872 6.088499 5.411929 7.966315 7.459523 6.586650 4.504310 7.169742 3.804780 2.408297 1.393553 2.775570 0.000000 9.005448 10.170002 4.876801 4.976018 3.649742 7.902996 7.418288 6.601814 9.130011 8.093799 8.260739 5.308789 8.922701 3.793937 2.417227 2.785657 1.393704 2.397532 0.000000 8.493276 9.435556 5.076280 5.180338 2.373070 7.892627 7.184886 6.503233 9.081058 8.297879 7.806543 5.406387 8.354010 4.314551 2.803147 2.426745 2.422889 1.391304 1.394443 0.000000 6.199079 6.337883 4.965144 5.087621 1.396212 6.559872 5.432122 5.182166 7.488115 7.495891 5.393374 4.894087 5.701210 5.239722 4.239343 2.872289 5.016673 2.396844 4.754204 3.593728 0.000000 4.943491 5.526174 4.802660 4.353030 2.429211 5.797258 4.523271 4.583585 6.855590 6.633149 4.535837 4.357627 4.696560 5.212881 4.362903 3.177791 5.173350 2.971720 5.051499 4.070266 1.394397 0.000000 6.605076 6.104242 5.624343 6.065346 2.383395 6.998042 5.886578 5.648701 7.687362 8.128767 5.544368 5.649821 5.821379 6.081245 5.237263 3.848313 6.122612 3.511440 5.904476 4.724154 1.390155 2.427130 0.000000 3.924034 4.196537 5.324972 4.781104 3.688767 5.464701 4.039650 4.472858 6.371414 6.440459 3.661853 4.677256 3.561574 6.033674 5.440166 4.302296 6.388310 4.308118 6.393494 5.456106 2.401487 1.392357 2.792401 0.000000 5.872195 4.928968 6.081334 6.378209 3.662153 6.725628 5.522136 5.561463 7.261415 7.971113 4.854140 5.901457 4.946545 6.802357 6.167094 4.823121 7.180890 4.699561 7.088030 5.961126 2.402059 2.793955 1.396009 2.413611 0.000000 4.515115 3.802416 5.944552 5.808039 4.172295 5.971723 4.617630 4.996742 6.590908 7.157518 3.858255 5.459542 3.723439 6.781536 6.255917 5.013206 7.298071 5.023375 7.300367 6.269661 2.777223 2.420965 2.420939 1.396524 1.394397 0.000000 2.773780 4.474658 4.020798 2.630522 6.246306 2.194324 1.083368 2.203385 3.512524 2.680241 2.175234 2.712502 2.733008 5.033310 5.362877 5.100065 6.412182 5.948630 7.116376 6.918149 5.415693 4.322859 6.076141 3.930624 5.799437 4.786207 0.000000 5.200691 5.218055 2.446109 3.277535 5.765509 2.217879 2.237213 1.082514 2.684279 3.516550 2.754190 2.158912 4.052331 3.882508 4.564430 4.251796 5.933770 5.443329 6.835210 6.638913 5.055118 4.703128 5.281923 4.558817 5.159345 4.799857 3.102299 0.000000 5.041688 5.169636 5.498297 5.332375 9.137166 2.152118 3.073543 3.465649 1.094462 2.815074 3.298480 4.729935 4.143661 6.835173 7.781012 7.688513 9.014582 8.842303 10.019636 9.951567 8.233882 7.487622 8.422305 6.861160 7.871605 7.070573 3.822798 3.672925 0.000000 5.278644 4.804416 4.596826 5.032746 8.004449 2.183832 2.817444 2.709603 1.090912 3.491936 2.795204 4.117246 3.944689 6.030327 6.899096 6.646004 8.236601 7.802140 9.192446 9.010884 7.103875 6.598484 7.118542 6.036467 6.605277 6.038939 3.857173 2.402491 1.771744 0.000000 6.237432 6.357552 4.513440 4.929965 8.813854 2.148571 3.507054 3.081325 1.093916 2.749073 4.092726 4.118115 5.246509 5.796343 6.953953 7.054761 8.182607 8.343978 9.317542 9.399849 8.111968 7.578514 8.329393 7.230615 8.017912 7.462746 4.327446 3.101551 1.769911 1.767394 0.000000 6.070447 7.293000 3.999533 3.522273 8.528560 2.154922 3.466211 3.084753 2.805952 1.094557 4.731280 3.300079 5.740333 4.879737 6.060858 6.517713 7.016934 7.776561 8.209240 8.554822 8.052849 7.317421 8.680083 7.247230 8.621272 7.930847 3.662378 3.808936 3.210879 3.786932 2.572976 0.000000 4.826050 6.608350 3.932032 2.490576 7.636400 2.179397 2.719996 2.827175 3.490134 1.089755 4.127797 2.792696 4.898644 4.700134 5.523282 5.855032 6.392168 6.936885 7.410640 7.659719 7.130279 6.191071 7.923607 6.132548 7.875313 7.031179 2.397861 3.858553 3.796930 4.340459 3.771039 1.772239 0.000000 4.900115 6.353677 5.137918 4.124019 8.979842 2.142520 3.082417 3.518313 2.754486 1.094099 4.127823 4.094097 4.822483 6.131783 7.073276 7.295056 8.048977 8.416736 9.089633 9.262744 8.294725 7.340648 8.888276 6.993611 8.601595 7.676610 3.112733 4.339445 2.588925 3.779885 3.041948 1.769867 1.769203 0.000000 3.698834 2.798694 4.837482 4.871025 6.654297 2.943998 2.199266 2.781908 2.939487 4.385357 1.084069 4.136565 2.058355 6.210870 6.589754 5.929145 7.916832 6.785078 8.574302 8.081916 5.509284 4.894091 5.423724 4.033763 4.664428 3.893625 3.112449 2.525085 3.302395 2.307339 3.907412 5.087799 4.812328 4.698248 0.000000 7.732932 8.975248 2.084606 2.530501 5.728612 4.902189 5.160697 3.999919 6.012388 4.765109 6.415976 2.609036 7.445309 1.090962 2.155320 3.341494 2.707970 4.500713 4.064592 4.807624 6.012637 5.802861 6.963037 6.598506 7.641302 7.478561 5.077380 4.427632 6.910830 6.370579 5.894430 4.520528 4.298743 5.822077 6.698052 0.000000 8.521948 9.226340 2.011450 3.715843 5.476622 5.456271 5.738270 4.328584 6.264385 5.703815 6.758972 3.234506 7.899880 1.090530 2.153411 3.121766 2.943807 4.343882 4.215019 4.798194 5.843569 6.012877 6.536228 6.834806 7.305956 7.441023 5.939236 4.316258 7.294745 6.370738 6.052234 5.381352 5.502479 6.795030 6.766905 1.772196 0.000000 6.425687 6.824582 2.468464 3.332031 2.673381 5.005028 4.392710 3.486016 5.952234 5.815418 4.902437 2.837746 5.749979 2.750115 2.155405 1.081713 3.400258 2.147500 3.867289 3.401143 2.605843 2.872135 3.333428 3.736715 4.108082 4.279083 4.550372 3.346853 6.885124 5.726105 6.301927 6.096289 5.531441 6.793594 4.947447 3.656758 3.300378 0.000000 9.228506 10.548254 4.095208 4.336317 5.250310 7.214292 7.136435 6.113815 8.400051 7.128773 8.248678 4.674112 9.108926 2.700150 2.154730 3.397308 1.084538 3.859991 2.153876 3.404546 6.076285 6.155265 7.176999 7.321303 8.201017 8.266674 6.885260 6.446378 9.303420 8.643399 8.369846 6.995489 6.486400 8.152093 8.561360 2.539957 2.985082 4.297550 0.000000 9.880171 11.167812 5.841768 5.828457 4.516722 8.850431 8.391924 7.601032 10.108538 8.932362 9.273644 6.261653 9.900819 4.657711 3.399204 3.869663 2.149905 3.380129 1.084007 2.146040 5.690618 5.975698 6.845790 7.332808 8.058227 8.273270 8.025547 7.877561 10.983526 10.216774 10.267310 9.014748 8.193074 9.911603 9.624707 4.774310 5.008226 4.951292 2.479006 0.000000 9.019897 9.934116 6.125185 6.126638 2.577930 8.818233 8.005551 7.432427 10.012778 9.246351 8.525845 6.395736 8.955309 5.397671 3.886155 3.401878 3.412088 2.145118 2.167490 1.083206 3.874020 4.430535 4.935380 5.812775 6.206514 6.579859 7.695497 7.555954 10.855514 9.906550 10.384013 9.557370 8.579346 10.179106 8.814245 5.871452 5.862591 4.284989 4.309731 2.493950 0.000000 4.987645 6.106364 4.672376 3.837789 2.668271 5.775885 4.564561 4.624707 7.003427 6.378942 4.867957 4.128678 5.043145 4.888831 3.973573 3.020864 4.609299 2.795113 4.474297 3.648459 2.150879 1.083143 3.403461 2.159985 3.877029 3.407797 4.142988 4.958479 7.620956 6.911399 7.683215 7.052512 5.779807 7.098570 5.392017 5.313193 5.795189 3.008741 5.530824 5.333610 4.049165 0.000000 7.668248 7.015733 6.077509 6.797885 2.587483 7.778770 6.776043 6.374796 8.392782 8.926827 6.456202 6.314068 6.809415 6.416865 5.528346 4.172050 6.333604 3.734495 6.037328 4.837781 2.142046 3.400979 1.083409 3.875624 2.167752 3.410578 7.026661 5.899075 9.185887 7.771657 8.952621 9.393393 8.751586 9.734630 6.225783 7.371356 6.718115 3.752544 7.387177 6.932663 4.967792 4.285568 0.000000 2.943187 3.772757 5.592286 4.651270 4.566168 5.164153 3.663482 4.427126 6.136402 6.012143 3.303601 4.708706 2.947639 6.352494 5.882010 4.910758 6.800309 5.013677 6.880713 6.066483 3.381941 2.142094 3.875481 1.083094 3.397224 2.155348 3.365136 4.715987 6.485681 5.929699 7.063081 6.919311 5.660126 6.438356 3.925447 6.766696 7.241413 4.387873 7.651854 7.782628 6.448391 2.480682 4.958662 0.000000 6.528925 5.110592 6.824980 7.302331 4.528569 7.346704 6.214192 6.244713 7.693151 8.680566 5.381068 6.721678 5.444695 7.607248 7.041829 5.705754 8.084786 5.604398 8.000189 6.860584 3.383442 3.878033 2.147696 3.398299 1.084085 2.153940 6.607788 5.707730 8.276094 6.920644 8.436584 9.306847 8.685734 9.275171 5.013558 8.495323 8.015037 4.941141 9.100864 8.968804 7.072476 4.961088 2.493873 4.296726 0.000000 4.184509 2.931362 6.605108 6.397413 5.255361 6.074673 4.718389 5.325068 6.528234 7.307747 3.672648 6.018063 3.278279 7.572454 7.178609 5.989157 8.268291 6.083157 8.332306 7.333213 3.860339 3.401125 3.402419 2.154233 2.153106 1.083128 4.954000 5.116821 6.866719 5.926192 7.472709 8.138388 7.280449 7.693122 3.656899 8.231712 8.231779 5.191738 9.204725 9.310035 7.649350 4.302937 4.308610 2.484749 2.483839 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:-3.5778,-.5141,-2.0739;-4.5126,-1.8193,.3778;1.4728,2.2802,1.1181;.7635,2.2192,-1.0256;3.1535,-2.4072,.1337;-2.0018,2.759,.4671;-1.9356,1.3515,-.0944;-.7944,1.8696,.777;-2.9205,3.067,1.6338;-1.8677,3.9059,-.5142;-2.7888,.2683,.4197;.5238,2.1307,.1648;-3.5166,-.5603,-.3248;2.8314,2.5152,.675;3.5034,1.27,.1429;2.9803,.0039,.3972;4.6863,1.3979,-.5922;3.6278,-1.1219,-.1082;5.3374,.26,-1.0651;4.8098,-1.0098,-.8335;1.7758,-2.5997,.2537;.8958,-2.1208,-.7161;1.3209,-3.3377,1.3404;-.4655,-2.3797,-.5802;-.0453,-3.5987,1.4602;-.941,-3.1176,.5059;-1.7009,1.3078,-1.1511;-.7456,1.502,1.7941;-3.9389,3.2399,1.2721;-2.95,2.2633,2.3709;-2.5832,3.9766,2.1392;-1.4347,4.7804,-.0184;-1.2445,3.6515,-1.3712;-2.8593,4.1845,-.8831;-2.8452,.1318,1.4937;2.8393,3.3091,-.0733;3.3406,2.8744,1.57;2.0682,-.1106,.9674;5.0908,2.3829,-.7977;6.2538,.3603,-1.6354;5.293,-1.902,-1.2128;1.2738,-1.5476,-1.5539;2.0307,-3.6953,2.0767;-1.1535,-2.0077,-1.3294;-.4063,-4.1726,2.3061;-2.0014,-3.3141,.6067; 0.2306662 0.1299298 0.0949814 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= 1.07D-06 NBF= 1210 NBsUse= 1206 1.00D-06 EigRej= 9.07D-07 NBFU= 1206 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= 1326 1326 1326 1326 1326 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70766911914 -1958.78383029402 -0.076161174877 -1958.78351782999 0.000312464028 -1958.78433781760 -0.000819987608 -1958.78437143042 -0.000033612821 -1958.78437576259 -0.000004332166 -1958.78437633758 -0.000000574991 -1958.78437636030 -0.000000022726 -1958.78437636224 -0.000000001936 -1958.78437636277 -0.000000000534 -1958.78437636251 0.000000000259 -1958.78437636 11 1.951711440380e+03 -9.840418698537e+03 3.312358727536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1883681556 LenY= 1881814234 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. PT43910.900S 2023-05-12T15:56:50.000 -101.57172 -101.57023 -19.17758 -19.16929 -19.12290 -10.31317 -10.28476 -10.24159 -10.23870 -10.23220 -10.20611 -10.19913 -10.19682 -10.19397 -10.19300 -10.17962 -10.17850 -10.17806 -10.17686 -10.17629 -10.17577 -10.17421 -10.17254 -10.17253 -10.15839 -10.15659 -9.48624 -9.48469 -7.25023 -7.24878 -7.24139 -7.24106 -7.23973 -7.23954 -1.11428 -1.08062 -1.02936 -0.92005 -0.89059 -0.87048 -0.85711 -0.84124 -0.78959 -0.77141 -0.76305 -0.75416 -0.74443 -0.73394 -0.71351 -0.69187 -0.65515 -0.63757 -0.61859 -0.60837 -0.58806 -0.58194 -0.55997 -0.55363 -0.54769 -0.51840 -0.51139 -0.49997 -0.49084 -0.48642 -0.47862 -0.47840 -0.47499 -0.46952 -0.45039 -0.44776 -0.44034 -0.43562 -0.43438 -0.42935 -0.41942 -0.41068 -0.40930 -0.40370 -0.40195 -0.39589 -0.38559 -0.37946 -0.37770 -0.37404 -0.36726 -0.36135 -0.35910 -0.35365 -0.34865 -0.34593 -0.33653 -0.33139 -0.32474 -0.32174 -0.32059 -0.30145 -0.28780 -0.26801 -0.26157 -0.25588 -0.24535 -0.23131 -0.03184 -0.02718 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0.71921 0.72127 0.72311 0.72387 0.72890 0.73631 0.73706 0.74007 0.74599 0.74711 0.75239 0.75574 0.75832 0.76100 0.76651 0.76913 0.77438 0.77923 0.78411 0.78790 0.79306 0.79650 0.79816 0.80008 0.80676 0.80989 0.81605 0.82303 0.82495 0.82910 0.83368 0.84133 0.84624 0.84988 0.85374 0.86188 0.86442 0.87149 0.87294 0.87373 0.87842 0.88628 0.88793 0.89624 0.89942 0.90291 0.90596 0.91746 0.91901 0.92786 0.92898 0.93946 0.94385 0.94711 0.95452 0.96582 0.97077 0.97692 0.98186 0.98460 0.98818 0.99119 0.99665 0.99948 1.00223 1.00331 1.01437 1.02575 1.02697 1.03602 1.04278 1.04677 1.05643 1.06054 1.06416 1.07274 1.07673 1.08453 1.08786 1.09092 1.09643 1.10070 1.10466 1.10808 1.11233 1.11435 1.11766 1.12299 1.12729 1.12953 1.13504 1.14037 1.14384 1.14925 1.15103 1.15579 1.15631 1.16472 1.16592 1.16900 1.17030 1.17349 1.17686 1.18195 1.18608 1.19162 1.19407 1.19888 1.20305 1.20683 1.21068 1.21461 1.21857 1.22052 1.22479 1.22626 1.22992 1.23560 1.23738 1.24143 1.24258 1.24414 1.24733 1.25429 1.25996 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1.90000 1.91196 1.91960 1.92645 1.93602 1.94422 1.94608 1.95268 1.97208 1.97323 1.98815 1.98868 2.00112 2.00573 2.00990 2.01342 2.02139 2.02810 2.03950 2.04519 2.04668 2.05563 2.06107 2.06604 2.07501 2.07955 2.08539 2.08878 2.09462 2.09924 2.10739 2.11387 2.11813 2.12425 2.13223 2.13584 2.14695 2.14967 2.15546 2.15906 2.16239 2.17509 2.17995 2.19159 2.19800 2.21370 2.21775 2.22557 2.22748 2.24081 2.24657 2.25916 2.26393 2.28341 2.28536 2.28799 2.30566 2.31568 2.32127 2.32693 2.33983 2.34643 2.35844 2.36541 2.37917 2.38664 2.39708 2.40401 2.41198 2.41312 2.41638 2.42707 2.43683 2.44287 2.44648 2.45915 2.46891 2.47395 2.48109 2.49324 2.50109 2.50592 2.51085 2.52250 2.53438 2.54120 2.55185 2.55922 2.57112 2.58138 2.60270 2.61996 2.63747 2.64923 2.66090 2.66893 2.68651 2.69448 2.70464 2.70974 2.73925 2.76196 2.76422 2.77512 2.78436 2.79256 2.79881 2.80302 2.80871 2.81524 2.82124 2.82893 2.83907 2.84021 2.84481 2.84912 2.85478 2.86401 2.86754 2.87440 2.87649 2.88670 2.89300 2.89418 2.89719 2.90348 2.91187 2.92389 2.92905 2.93141 2.93771 2.94240 2.94573 2.95684 2.96339 2.96402 2.97008 2.97452 2.97910 2.98629 2.99320 2.99758 3.00329 3.01055 3.01691 3.01986 3.03019 3.03356 3.03482 3.04181 3.04902 3.05614 3.06431 3.06906 3.07797 3.08320 3.09005 3.09769 3.10020 3.10177 3.11984 3.12161 3.12970 3.13910 3.14620 3.15475 3.15794 3.16320 3.17152 3.17544 3.18690 3.19574 3.20330 3.21153 3.22479 3.22837 3.23310 3.23951 3.24404 3.25133 3.25869 3.25962 3.26670 3.27148 3.27403 3.27801 3.28945 3.29233 3.29743 3.31083 3.31355 3.31874 3.32649 3.33103 3.33558 3.33774 3.34592 3.35392 3.36237 3.37085 3.37804 3.38346 3.39168 3.39541 3.39725 3.40874 3.41246 3.42346 3.42533 3.43134 3.43601 3.44364 3.46424 3.47520 3.48985 3.49605 3.49690 3.50375 3.51772 3.52209 3.53069 3.53502 3.54185 3.54924 3.55276 3.56514 3.57130 3.57745 3.58458 3.58713 3.59848 3.60260 3.61285 3.62335 3.62941 3.63329 3.64221 3.65003 3.66779 3.67327 3.67943 3.68641 3.68749 3.69622 3.69788 3.70261 3.70935 3.71876 3.72810 3.73952 3.74806 3.74945 3.75991 3.76379 3.78047 3.78971 3.79376 3.80456 3.80863 3.81299 3.81974 3.82900 3.83882 3.84567 3.85427 3.86362 3.87727 3.88468 3.88857 3.89231 3.90862 3.91871 3.93236 3.94818 3.95782 3.96767 3.99778 4.00331 4.01100 4.01587 4.02215 4.04893 4.05325 4.07082 4.09740 4.11468 4.12451 4.14905 4.17409 4.18427 4.18604 4.19623 4.20110 4.21744 4.22144 4.23566 4.24158 4.24847 4.27832 4.28631 4.29650 4.30460 4.31282 4.32286 4.33178 4.33735 4.34016 4.34337 4.34961 4.36157 4.36406 4.36468 4.37909 4.38091 4.38844 4.39030 4.39600 4.40101 4.40696 4.41017 4.41574 4.43977 4.44217 4.45289 4.47073 4.47458 4.47924 4.49036 4.49924 4.50407 4.50985 4.52046 4.52409 4.52951 4.53693 4.54336 4.55233 4.56092 4.56637 4.57308 4.57567 4.58248 4.58684 4.59289 4.61277 4.61516 4.62901 4.63081 4.64588 4.65344 4.66852 4.67707 4.69783 4.71125 4.72974 4.73827 4.74338 4.76041 4.76947 4.77843 4.78258 4.81175 4.82655 4.82825 4.84870 4.86711 4.88532 4.89310 4.91202 4.92016 4.95438 4.97829 4.99442 5.00169 5.01960 5.08055 5.11700 5.13416 5.16597 5.18068 5.19000 5.19835 5.20110 5.21802 5.22729 5.24322 5.25630 5.28357 5.29388 5.30241 5.31497 5.32602 5.33881 5.35283 5.36532 5.39001 5.40281 5.44646 5.47402 5.48782 5.51002 5.52250 5.52691 5.55308 5.56779 5.57232 5.58945 5.62316 5.63321 5.64977 5.69178 5.70249 5.73424 5.74754 5.75789 5.78651 5.79879 5.80500 5.83147 5.83849 5.85527 5.86186 5.87836 5.90943 5.91669 5.93339 5.94703 5.94936 5.96029 5.98134 5.99861 6.00196 6.01011 6.02302 6.02966 6.13075 6.16371 6.21686 6.21990 6.34913 6.42484 6.47243 6.55420 6.65114 6.68801 6.76771 6.80213 6.95043 7.06796 7.09891 7.10138 7.11549 7.13499 7.14338 7.16291 7.18206 7.19203 7.19838 7.20469 7.22008 7.23198 7.23567 7.24304 7.24824 7.28308 7.29372 7.29793 7.30394 7.31677 7.31926 7.33206 7.33956 7.34597 7.35439 7.36409 7.36910 7.38257 7.40754 7.42293 7.42632 7.44565 7.45199 7.45729 7.46238 7.46465 7.47271 7.48816 7.49653 7.50092 7.51309 7.53318 7.56516 7.56669 7.59039 7.60084 7.62211 7.63089 7.63601 7.65110 7.67207 7.67580 7.70490 7.70775 7.71488 7.73013 7.75925 7.81070 7.83011 7.83886 7.87190 7.87864 7.91216 7.91429 7.94482 7.95092 7.95597 7.96192 7.96655 7.97760 7.97955 8.01432 8.02257 8.03186 8.04962 8.06311 8.09937 8.10622 8.12520 8.13669 8.14895 8.17086 8.19268 8.23232 8.27539 8.28563 8.29553 8.29880 8.30846 8.33994 8.38789 8.43152 8.46438 8.48082 8.51784 8.53825 8.59027 8.61697 8.68094 8.70563 8.73466 8.76478 9.04442 9.38530 9.40322 10.05408 10.06053 14.43377 14.44321 14.46653 14.47777 14.48765 14.49638 14.57395 14.62610 14.69126 14.80594 14.96926 15.04987 15.09366 15.10881 15.21903 23.97860 24.05189 24.08420 24.33588 24.42481 24.45399 24.58562 24.67780 24.75310 24.96801 24.97173 24.98117 24.99186 25.15857 25.38516 25.39355 25.40700 25.41372 25.72260 25.80093 25.80971 26.11035 26.23984 26.62670 26.68677 27.90140 28.40009 50.25340 50.28969 50.50166 216.07950 216.08823 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 -0.811888 -0.684233 -0.589204 -0.808001 -0.839484 0.274144 0.329608 -0.130401 -0.456405 -0.556891 0.697556 0.523138 0.331459 0.281891 1.078227 -0.752268 -0.847638 0.646417 -0.069292 -0.409892 0.489459 -0.176840 -0.386835 0.210835 -0.251342 -0.363158 0.144789 0.140006 0.156881 0.162738 0.155084 0.157997 0.166449 0.151110 0.176158 0.176631 0.189492 0.179048 0.154897 0.155194 0.161724 0.169765 0.162583 0.171815 0.155080 0.183598 -0.00000 -0.2283 3.8639 3.9205 5.5093 -162.8938 -161.1778 -164.4115 2.2345 -7.3961 2.0246 -0.0661 1.6499 -1.5838 2.2345 -7.3961 2.0246 75.7249 65.6465 8.1250 -11.0215 68.1394 -12.2880 -11.1617 -14.0837 37.0138 6.8776 -8890.4220 -4939.7821 -1131.4676 126.7257 -261.3788 122.9055 -56.4786 40.4540 -8.8972 -2208.6226 -1664.7084 -985.3030 12.9678 3.5661 -9.0707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 VALENTIN 2023-05-12T00:00:00.000 0 Single Point Permethrin CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7843764 RMSD=7.181e-09 Dipole=-0.2388389,-1.7497786,1.2567241 Quadrupole=0.8191828,1.3246307,-2.1438135,0.8445872,5.2378194,-2.2473421 PG=C01 [X(C21H20Cl2O3)] 0 3.6834570893 -0.0232321143 -2.0397557392 0 4.9059586154 0.5953381465 0.5507658562 0 -1.8367479814 -2.1642395161 0.8668986074 0 -1.1494064184 -1.8840710348 -1.2664924708 0 -2.4376241659 2.8751143441 0.7707069148 0 1.4380685745 -3.2676579756 -0.0185363361 0 1.6828645772 -1.8034367276 -0.3297873509 0 0.462043896 -2.2048445686 0.4939970251 0 2.2744790421 -3.9686264915 1.034583108 0 1.0433863525 -4.167143968 -1.1725246923 0 2.7602978692 -1.0400135498 0.319618352 0 -0.8861708706 -2.0603571234 -0.0909050068 0 3.6484591402 -0.2726833662 -0.3072741935 0 -3.2172072301 -2.0156325473 0.4547791219 0 -3.5988740322 -0.5802205589 0.1734766203 0 -2.8044374653 0.4765037202 0.6136157992 0 -4.7864332111 -0.3157906661 -0.5161106208 0 -3.1886820607 1.7872257729 0.3372961696 0 -5.1712453944 1.0016474486 -0.7583636332 0 -4.3717842329 2.0648590419 -0.3401372185 0 -1.0507951486 2.7382937752 0.8566917689 0 -0.3078040062 2.2567711418 -0.220547283 0 -0.4338013928 3.1566634315 2.0300699062 0 1.0780228554 2.1844531831 -0.1069140115 0 0.9570879264 3.0880954182 2.1278846571 0 1.7150810065 2.5984294693 1.064862175 0 1.455070802 -1.5247709632 -1.3516199199 0 0.5047437441 -2.0198825443 1.5597377029 0 3.2256337409 -4.293331273 0.6013174951 0 2.4885263624 -3.3329728984 1.8949413032 0 1.7468944706 -4.8569909435 1.3939101448 0 0.4303642085 -4.9992445268 -0.8121531153 0 0.4856304199 -3.636465765 -1.943793092 0 1.944877191 -4.5861413953 -1.6294802578 0 2.8545386247 -1.1098616821 1.3973219936 0 -3.4080928974 -2.64457779 -0.41596168 0 -3.7862475271 -2.4065084417 1.2989733939 0 -1.885157197 0.2872949595 1.1514144734 0 -5.4021115828 -1.1370993189 -0.866274875 0 -6.0915858605 1.2054334937 -1.293635283 0 -4.6469183895 3.0933620489 -0.5396791133 0 -0.8109715065 1.9361304184 -1.1245444891 0 -1.0399316322 3.5255083059 2.848809933 0 1.6595486008 1.8088142787 -0.9398696277 0 1.4439332321 3.4117332949 3.0408359791 0 2.7933648732 2.5379750562 1.1474164209