Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Permethrin CONF6 octanol 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=n-Octanol) opt freq 371.1288999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.776,-.0392,-1.7598;4.6701,.5271,.9268;-2.0112,-2.2055,.738;-1.3683,-1.7394,-1.3524;-2.5638,2.818,.8202;1.2797,-3.1225,-.2993;1.4623,-1.6316,-.3749;.2629,-2.202,.345;2.1358,-3.9241,.6497;.957,-3.8573,-1.5763;2.4929,-.9494,.424;-1.0925,-2.0181,-.2119;3.5057,-.2532,-.0741;-3.3794,-2.0253,.3936;-3.7529,-.5841,.1722;-2.9539,.4528,.6324;-4.9481,-.2941,-.4803;-3.3288,1.7691,.3928;-5.3334,1.0234,-.6699;-4.5206,2.0663,-.2488;-1.203,2.7745,.6832;-.455,3.4028,1.6693;-.5784,2.184,-.4103;.9277,3.4428,1.5582;.8053,2.225,-.5021;1.5652,2.8503,.4773;1.2572,-1.2005,-1.3492;.3023,-2.1749,1.4286;3.1104,-4.1331,.2046;2.3055,-3.4172,1.5993;1.66,-4.8815,.8703;.4394,-3.2418,-2.3086;1.882,-4.2052,-2.0395;.3399,-4.7355,-1.3761;2.4313,-1.0215,1.5036;-3.6412,-2.625,-.4813;-3.9326,-2.4303,1.2417;-2.0342,.2507,1.1678;-5.5762,-1.0994,-.8423;-6.2662,1.2448,-1.1724;-4.8051,3.097,-.4187;-.9545,3.8598,2.5145;-1.1545,1.6972,-1.1873;1.5073,3.9348,2.3288;1.2888,1.7685,-1.356;2.6436,2.8787,.3956; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084663/Gau-5632.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084663/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF6/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Permethrin CONF6 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7206 1.7223 1.3347 1.4224 1.206 1.3668 1.3683 1.504 1.5154 1.5086 1.5083 1.5107 1.4716 1.085 1.4769 1.0846 1.0917 1.0897 1.0916 1.0877 1.0915 1.0918 1.326 1.0837 1.5052 1.0925 1.0906 1.3876 1.3922 1.3894 1.0832 1.3858 1.0835 1.3858 1.3876 1.0824 1.0827 1.3881 1.3909 1.3877 1.083 1.3873 1.0829 1.3878 1.0825 1.3884 1.0823 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 118.162 120.0591 119.3071 117.8001 115.8515 120.8194 113.2753 121.1471 114.5867 118.1877 115.3326 115.8295 122.0811 114.5602 120.1244 115.9659 114.0114 110.6021 112.9153 110.2338 107.7753 107.674 107.4409 113.3395 109.4647 110.9536 107.3305 108.0399 107.486 125.0545 118.038 116.9062 123.2364 110.2311 126.5326 113.9991 123.5915 122.4089 113.3062 110.7861 104.6278 110.387 110.1248 107.2994 121.5883 118.7796 119.6104 119.6951 120.8878 119.4138 120.0568 119.962 119.9811 121.4744 117.4857 121.0008 120.6746 119.8379 119.4715 118.8876 120.183 120.9291 116.7708 122.6035 120.5738 119.549 119.7916 120.6589 119.1707 121.071 119.7583 120.5132 119.3161 120.1689 120.831 119.0361 120.1307 119.3594 120.3639 120.2761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2.0424 177.9691 -71.6443 53.0531 168.3807 42.6733 -139.5776 -146.6521 35.958 2.2305 148.989 -141.6935 5.0651 -140.9986 3.5384 2.165 146.702 -82.1629 38.7009 158.8745 -150.7964 -29.9325 90.2411 63.293 -175.8432 -55.6696 -27.2784 92.4965 -149.0404 42.6751 162.45 -79.0869 -173.293 -53.5181 64.945 136.462 -7.2314 -6.7263 -150.4198 118.5652 -61.0126 -170.8168 9.6054 -27.8071 152.6151 128.5569 -51.4312 -160.5107 19.5013 -16.1559 163.856 -0.108 179.6221 179.4741 -0.7958 -17.3289 164.3692 -142.242 39.4561 99.4607 -78.8412 179.2696 -0.0667 -2.4423 178.2215 178.4709 -1.6915 0.1347 179.9723 -179.4728 2.8568 -0.1267 -177.7971 1.8287 -179.6351 -178.0089 0.5273 -178.6715 1.5418 -0.9111 179.3022 -1.4372 178.3479 -179.9787 -0.1936 -177.2944 2.463 0.1518 179.9091 177.5622 -2.3177 0.2689 -179.6109 -0.5724 179.9221 179.6724 0.1669 -0.2772 -179.7373 179.6042 0.1441 0.5639 -179.6968 -179.9348 -0.1956 -0.1355 -179.875 179.3187 -0.4208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2634.3809305227 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= 1.01D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 Berny optimization. local minimum Step number 23 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00352 0.00510 0.00639 0.00792 0.00819 0.01607 0.01941 0.01980 0.02039 0.02092 0.02136 0.02216 0.02231 0.02236 0.02238 0.02241 0.02247 0.02250 0.02250 0.02253 0.02260 0.02263 0.02266 0.02276 0.02289 0.02415 0.02456 0.02574 0.02910 0.03119 0.03974 0.04297 0.04555 0.04824 0.05565 0.05598 0.05886 0.05923 0.06358 0.06720 0.07235 0.07752 0.10157 0.10718 0.11978 0.12701 0.15037 0.15666 0.15917 0.15978 0.15991 0.15999 0.16000 0.16002 0.16002 0.16005 0.16013 0.16020 0.16035 0.16056 0.16076 0.16142 0.16321 0.16803 0.18333 0.19043 0.21925 0.22024 0.22101 0.22384 0.22908 0.23419 0.23468 0.23814 0.24355 0.24792 0.24989 0.25188 0.25484 0.25711 0.26232 0.27007 0.28939 0.31430 0.31471 0.31838 0.33113 0.33527 0.33824 0.34544 0.34608 0.34624 0.34635 0.34716 0.34787 0.34881 0.35102 0.35393 0.35427 0.35480 0.35546 0.35561 0.35622 0.35649 0.35674 0.35691 0.35715 0.35757 0.35819 0.35823 0.36965 0.39744 0.40869 0.42909 0.43254 0.43494 0.45006 0.46845 0.47507 0.47602 0.47675 0.47754 0.47786 0.48064 0.51214 0.53878 0.55147 0.58270 0.69642 1.02576 2.02259 -2.68792735e-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 3.30527 3.31190 2.55837 2.73033 2.29512 2.62194 2.62389 2.86506 2.89228 2.86671 2.86391 2.88622 2.78388 2.04805 2.79318 2.04648 2.06893 2.06264 2.06809 2.05922 2.06836 2.06939 2.51451 2.04907 2.85865 2.06272 2.06174 2.63034 2.64531 2.63442 2.04480 2.63104 2.05062 2.62558 2.63748 2.04915 2.04747 2.63206 2.63684 2.63483 2.04827 2.63312 2.04655 2.63572 2.04946 2.63591 2.04818 2.04675 2.05241 2.08247 2.08805 2.05126 2.02551 2.09734 1.98025 2.13058 1.99283 2.07148 1.99169 2.02227 2.13030 2.00910 2.07744 2.03786 1.98873 1.92025 1.96971 1.91851 1.88611 1.88354 1.88328 1.96439 1.90921 1.92595 1.88892 1.89047 1.88278 2.18979 2.05922 2.03413 2.14827 1.92672 2.20819 1.98482 2.16565 2.13267 1.96992 1.91382 1.81813 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0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00004 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00000 0.00007 -0.00007 0.00005 -0.00007 0.00002 -0.00005 0.00000 -0.00005 0.00003 0.00004 0.00000 -0.00004 0.00009 -0.00005 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00009 -0.00008 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00010 0.00016 -0.00018 -0.00019 -0.00019 -0.00090 -0.00088 0.00087 0.00090 -0.00007 -0.00006 -0.00010 -0.00009 0.00017 0.00009 0.00018 0.00010 -0.00006 -0.00004 -0.00005 -0.00008 -0.00007 -0.00008 -0.00006 -0.00004 -0.00005 0.00006 0.00006 0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00007 0.00003 0.00002 -0.00003 0.00041 0.00040 0.00036 0.00036 0.00041 0.00041 -0.00030 -0.00024 -0.00024 -0.00018 -0.00022 -0.00015 0.00011 0.00007 0.00012 0.00008 0.00036 0.00033 0.00038 0.00036 0.00035 0.00033 -0.00005 -0.00005 -0.00003 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00005 0.00003 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00003 0.00000 -0.00000 -0.00001 -0.00003 0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00005 -0.00001 0.00003 3.30526 3.31191 2.55837 2.73037 2.29510 2.62192 2.62392 2.86509 2.89228 2.86668 2.86392 2.88620 2.78387 2.04804 2.79317 2.04648 2.06893 2.06264 2.06808 2.05922 2.06836 2.06939 2.51450 2.04907 2.85864 2.06271 2.06173 2.63036 2.64529 2.63441 2.04479 2.63105 2.05062 2.62560 2.63744 2.04915 2.04747 2.63204 2.63682 2.63483 2.04827 2.63310 2.04655 2.63570 2.04946 2.63591 2.04818 2.04675 2.05246 2.08247 2.08812 2.05119 2.02556 2.09728 1.98026 2.13052 1.99283 2.07143 1.99172 2.02231 2.13030 2.00906 2.07753 2.03781 1.98872 1.92026 1.96971 1.91851 1.88611 1.88354 1.88327 1.96439 1.90920 1.92596 1.88892 1.89047 1.88277 2.18982 2.05922 2.03411 2.14830 1.92669 2.20820 1.98479 2.16568 2.13267 1.96995 1.91379 1.81811 1.93124 1.93060 1.89595 2.12249 2.07382 2.08678 2.08831 2.11286 2.08189 2.09612 2.09161 2.09545 2.11018 2.05446 2.11748 2.10528 2.09202 2.08573 2.07187 2.08828 2.12299 2.03771 2.13305 2.11111 2.08278 2.08108 2.11931 2.07819 2.09986 2.10513 2.10147 2.08501 2.09668 2.10577 2.08097 2.09645 2.08703 2.09787 2.09828 -0.05999 3.07904 -1.37299 0.78868 2.81509 0.80932 -2.38101 -2.55365 0.64278 0.04062 2.61942 -2.47953 0.09927 -2.47975 0.05663 0.01295 2.54932 -1.45179 0.65628 2.75950 -2.65557 -0.54749 1.55573 1.09199 -3.08312 -0.97990 -0.54072 1.55969 -2.65480 0.67689 2.77730 -1.43719 -3.09801 -0.99760 1.07110 2.35937 -0.13830 -0.12202 -2.61969 2.19285 -0.93896 -2.84737 0.30400 -0.37718 2.77419 2.27203 -0.87224 -2.78554 0.35337 -0.27072 2.86819 -0.01011 -3.14078 3.12183 -0.00884 -0.12766 3.02864 -2.27968 0.87662 1.90156 -1.22534 3.12996 0.00567 -0.02645 3.13246 3.12757 -0.01872 0.00037 3.13726 3.12421 0.03313 -0.03438 -3.12547 0.01994 -3.14049 -3.11694 0.00581 -3.10559 0.04520 -0.01295 3.13784 -0.01366 3.11855 -3.13648 -0.00427 -3.08494 0.05474 0.00256 -3.14095 3.08846 -0.05760 0.00397 3.14110 -0.00652 -3.14008 3.13703 0.00346 -0.00663 3.13601 3.13944 -0.00110 0.00391 -3.13572 3.13742 -0.00221 0.00275 -3.14081 -3.13991 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001491 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.343964e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 1.7491 1.7526 1.3538 1.4448 1.2145 1.3875 1.3885 1.5161 1.5305 1.517 1.5155 1.5273 1.4732 1.0838 1.4781 1.083 1.0948 1.0915 1.0944 1.0897 1.0945 1.0951 1.3306 1.0843 1.5127 1.0915 1.091 1.3919 1.3998 1.3941 1.0821 1.3923 1.0851 1.3894 1.3957 1.0844 1.0835 1.3928 1.3954 1.3943 1.0839 1.3934 1.083 1.3948 1.0845 1.3949 1.0839 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 46 117.5946 119.3166 119.6367 117.5283 116.0535 120.169 113.4598 122.073 114.1808 118.6872 114.1152 115.8673 122.0571 115.1129 119.0285 116.761 113.9457 110.0225 112.8558 109.9228 108.0662 107.9189 107.9041 112.5514 109.3895 110.3488 108.2273 108.3162 107.8751 125.4657 117.9849 116.5472 123.0871 110.3929 126.5199 113.7216 124.0825 122.1932 112.8679 109.6538 104.1712 110.6526 110.6149 108.6283 121.6086 118.8231 119.5629 119.652 121.0591 119.2816 120.0988 119.8395 120.0612 120.8995 117.7164 121.3234 120.6236 119.8644 119.5033 118.7089 119.6503 121.6387 116.7495 122.2182 120.9564 119.3353 119.2369 121.4277 119.0717 120.3136 120.6142 120.4056 119.4619 120.1309 120.6523 119.2301 120.1176 119.5771 120.1997 120.2231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -3.4427 176.4063 -78.6564 45.1987 161.3034 46.4226 -136.3711 -146.3634 36.7766 2.3313 150.0852 -142.0612 5.6928 -142.0887 3.239 0.7321 146.0597 -83.1785 37.6047 158.1107 -152.1484 -31.3651 89.1409 62.5693 -176.6474 -56.1414 -30.9844 89.3603 -152.1117 38.7833 159.128 -82.344 -177.5032 -57.1585 61.3695 135.1778 -7.9255 -6.9922 -150.0955 125.618 -53.8214 -163.1628 17.3977 -21.6344 158.9262 130.1951 -49.9623 -159.5856 20.257 -15.4985 164.3441 -0.5853 -179.9577 178.8613 -0.5111 -7.3347 173.5089 -130.6376 50.206 108.931 -70.2254 179.3361 0.3278 -1.5136 179.4781 179.1949 -1.0747 0.0209 179.7512 179.0011 1.8963 -1.9729 -179.0777 1.1421 -179.9373 -178.5876 0.3329 -177.9347 2.5922 -0.7409 179.786 -0.7823 178.6799 -179.7068 -0.2446 -176.7558 3.1348 0.1464 -179.9629 176.9567 -3.2982 0.2265 179.9716 -0.3728 -179.9124 179.739 0.1994 -0.3789 179.6805 179.8768 -0.0638 0.2233 -179.662 179.7598 -0.1255 0.1571 -179.9576 -179.9029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0554254601 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.776,-.0392,-1.7598;4.6701,.5271,.9268;-2.0112,-2.2055,.738;-1.3683,-1.7394,-1.3524;-2.5638,2.818,.8202;1.2797,-3.1225,-.2993;1.4623,-1.6316,-.3749;.2629,-2.202,.345;2.1358,-3.9241,.6497;.957,-3.8573,-1.5763;2.4929,-.9494,.424;-1.0925,-2.0181,-.2119;3.5057,-.2532,-.0741;-3.3794,-2.0253,.3936;-3.753,-.5841,.1722;-2.9539,.4528,.6324;-4.9481,-.2941,-.4803;-3.3288,1.7691,.3928;-5.3334,1.0234,-.6699;-4.5206,2.0663,-.2488;-1.203,2.7745,.6832;-.4549,3.4028,1.6693;-.5784,2.184,-.4103;.9277,3.4428,1.5582;.8052,2.2249,-.5021;1.5652,2.8503,.4773;1.2572,-1.2005,-1.3492;.3023,-2.1749,1.4286;3.1104,-4.1331,.2046;2.3055,-3.4172,1.5993;1.66,-4.8815,.8703;.4394,-3.2418,-2.3086;1.882,-4.2052,-2.0395;.3399,-4.7355,-1.3761;2.4313,-1.0216,1.5036;-3.6412,-2.625,-.4813;-3.9326,-2.4303,1.2418;-2.0342,.2507,1.1677;-5.5762,-1.0994,-.8423;-6.2662,1.2448,-1.1724;-4.8051,3.097,-.4187;-.9545,3.8598,2.5145;-1.1545,1.6972,-1.1873;1.5073,3.9349,2.3288;1.2888,1.7685,-1.356;2.6436,2.8787,.3956; 0.000000 2.887503 0.000000 6.665083 7.220931 0.000000 5.433257 6.840591 2.236201 0.000000 7.417076 7.588705 5.054465 5.188454 0.000000 4.227440 5.130043 3.570310 3.167651 7.163510 0.000000 3.131606 4.079725 3.692274 2.996554 6.118537 1.503962 0.000000 4.631397 5.216284 2.307823 2.399220 5.780758 1.515354 1.510677 0.000000 4.856819 5.129615 4.489852 4.589095 8.220185 1.508626 2.599824 2.562405 0.000000 4.749601 6.267027 4.110290 3.153139 7.918271 1.508254 2.579264 2.629267 2.519727 0.000000 2.691405 2.678250 4.686486 4.323022 6.318308 2.591746 1.471625 2.558922 3.004541 3.849143 0.000000 5.478513 6.401705 1.334738 1.206027 5.159280 2.618160 2.588976 1.476881 3.846677 3.073173 3.794931 0.000000 1.720627 1.722343 5.908146 5.253395 6.860765 3.638449 2.483087 3.806414 3.984478 4.662836 1.326046 4.927132 0.000000 7.731835 8.461265 1.422352 2.678607 4.930015 4.836462 4.918066 3.646928 5.838498 5.102998 5.970124 2.365721 7.124794 0.000000 7.791980 8.529470 2.445941 3.057125 3.661805 5.656293 5.347454 4.332995 6.786795 5.996189 6.261616 3.046630 7.270318 1.505156 0.000000 7.159341 7.630024 2.822463 3.355537 2.404526 5.619124 4.986177 4.180763 6.712864 6.224964 5.628282 3.206730 6.536300 2.525684 1.387629 0.000000 8.821181 9.755231 3.709869 3.957926 4.130612 6.842444 6.549322 5.610396 8.039620 6.983408 7.524398 4.232050 8.463648 2.494294 1.392219 2.402680 0.000000 7.640806 8.112313 4.201426 4.381678 1.366845 6.756105 5.925218 5.354654 7.895545 7.341743 6.425227 4.439520 7.142629 3.794678 2.401264 1.389387 2.764287 0.000000 9.235698 10.142250 4.842004 4.880704 3.621037 7.814055 7.301870 6.538536 9.055816 8.013210 8.144929 5.238878 8.950607 3.774092 2.406483 2.771921 1.385752 2.388272 0.000000 8.691930 9.392529 5.051585 5.063428 2.353113 7.782647 7.034542 6.438404 8.999947 8.176457 7.663970 5.332468 8.356494 4.296014 2.791248 2.415412 2.409925 1.385802 1.387612 0.000000 6.219008 6.293150 5.045431 4.954477 1.368314 6.473360 5.257112 5.198997 7.484690 7.331582 5.253110 4.876749 5.649092 5.278129 4.247802 2.908341 4.979569 2.369422 4.685846 3.518029 0.000000 6.442595 5.923423 5.894214 6.033870 2.347355 7.033073 5.761899 5.803727 7.838060 8.076916 5.402107 5.773354 5.664980 6.296350 5.386449 4.002798 6.202958 3.543657 5.910386 4.689890 1.388086 0.000000 5.071974 5.663894 4.758003 4.111540 2.420256 5.623520 4.327163 4.529408 6.767521 6.341484 4.466254 4.238056 4.767865 5.119532 4.251995 3.118798 5.023993 2.895118 4.901438 3.947237 1.390851 2.413557 0.000000 5.589854 4.785963 6.419706 6.371733 3.622906 6.832098 5.456377 5.811880 7.520396 7.944665 4.798771 6.085722 4.792769 7.057441 6.328180 4.986386 7.255733 4.719892 7.072441 5.902908 2.398403 1.387680 2.779917 0.000000 3.941277 4.456604 5.394311 4.600378 3.667485 5.372294 3.914167 4.539809 6.395933 6.178255 3.712487 4.657139 3.690071 6.031405 5.396553 4.307963 6.280742 4.254294 6.257366 5.334218 2.395843 2.773143 1.387310 2.396473 0.000000 4.271004 3.903799 6.198329 5.746198 4.143313 6.029851 4.563346 5.219156 6.800604 7.041258 3.911726 5.589244 3.701504 6.944597 6.338081 5.118032 7.295756 5.012729 7.228011 6.178906 2.776911 2.409798 2.413876 1.387767 1.388445 0.000000 2.803889 4.451125 4.006048 2.680179 5.954357 2.190182 1.084967 2.204970 3.490784 2.683354 2.175810 2.735439 2.752984 5.021464 5.272177 4.938927 6.331075 5.734449 6.988747 6.727924 5.097437 5.764795 3.963044 5.488329 3.557451 4.454196 0.000000 5.176291 5.160463 2.414523 3.273329 5.789092 2.199796 2.212112 1.084648 2.651089 3.505515 2.703699 2.159010 4.026481 3.827308 4.533643 4.259274 5.894733 5.460042 6.811287 6.637848 5.226684 5.633990 4.812152 5.653873 4.831054 5.268071 3.094736 0.000000 4.589363 4.967080 5.498314 5.311607 8.994136 2.150993 3.051232 3.443425 1.091684 2.808045 3.250448 4.723500 3.909959 6.826167 7.726752 7.615124 8.952535 8.736992 9.932427 9.842293 8.157875 8.464496 7.341110 7.999467 6.799901 7.157563 3.801221 3.635764 0.000000 4.985684 4.647723 4.565509 5.002444 7.949543 2.178005 2.792301 2.687372 1.089729 3.478013 2.739804 4.096874 3.775129 5.975711 6.838702 6.601011 8.166614 7.752303 9.122566 8.948718 7.175430 7.357831 6.612782 6.997134 6.204894 6.410067 3.834895 2.363357 1.762284 0.000000 5.902797 6.190064 4.544924 4.897336 8.782129 2.146321 3.485926 3.067137 1.091613 2.743925 4.044031 4.116623 5.071442 5.812117 6.946578 7.056890 8.156946 8.327427 9.281596 9.366090 8.175994 8.587269 7.521417 8.384723 7.288064 7.742385 4.317213 3.079118 1.762667 1.758467 0.000000 4.657305 6.524616 4.044926 2.537538 7.451849 2.181224 2.716303 2.855526 3.477757 1.087680 4.115660 2.870579 4.829748 4.833740 5.549204 5.814986 6.407621 6.826845 7.362241 7.551143 6.916969 7.795777 5.837703 7.737862 5.769094 6.792800 2.399178 3.888961 3.774275 4.334150 3.779446 0.000000 4.584848 6.242319 5.183666 4.137184 8.790243 2.136173 3.093622 3.509976 2.715726 1.091461 4.128159 4.119576 4.702892 6.193064 7.053825 7.226461 8.023632 8.292176 9.015313 9.139512 8.102267 8.780539 7.037729 8.505639 6.698474 7.497630 3.145644 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0.2325709 0.1342868 0.0955365 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= 725 725 725 725 725 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= 1.04D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 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= 718 718 718 718 718 MxSgAt= 46 MxSgA2= 46. 1 -1.10309206e-01 1.45998672e+00 -1.10023986e+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 0.002072899 0.002030307 -0.014555160 0.009668809 0.006521923 0.008988055 0.000824074 -0.004570604 0.013235652 -0.002617537 0.002788615 -0.015015895 -0.005314461 0.010153631 0.005557309 0.002369598 -0.006362778 -0.002233901 0.004277709 0.006807108 -0.003167885 -0.006160320 0.001799201 0.006191829 0.002142411 -0.002331401 0.003503672 -0.000945592 -0.001431067 -0.003944163 -0.003359724 -0.001132513 0.002919030 0.011185027 -0.000988440 0.003731530 -0.006188922 -0.003511575 0.002737638 -0.012059589 -0.001367640 -0.001857100 -0.000468116 -0.001033517 0.000591623 0.003688956 -0.001473686 0.003365925 -0.003008213 -0.003516152 -0.001646012 -0.004868409 -0.005628613 -0.003439487 -0.004418549 0.000869547 -0.002468780 -0.002484894 0.004596255 -0.000678030 0.007535984 -0.000620735 0.000415249 -0.001164034 0.002785464 0.004061728 -0.001638418 -0.001998664 -0.005080237 0.002785260 0.001991126 0.003779158 0.002247732 -0.002158696 -0.003996946 0.005244473 0.000157987 -0.000982658 -0.000622681 -0.000363049 0.000613707 -0.001434072 -0.000052672 -0.000941366 0.001752797 -0.000138508 -0.001423742 0.000311593 0.000889054 0.001042041 -0.001195447 -0.001802525 -0.000030633 -0.001715086 0.001953862 0.000156933 0.002237010 -0.000644905 -0.000382020 -0.001305575 -0.001687619 0.001071081 0.000272086 -0.000015583 0.000379500 0.002226314 0.000103935 -0.000987637 0.000419832 -0.000343179 0.001482147 0.000185815 -0.000327203 -0.001116798 -0.000446918 -0.001001366 -0.000438494 -0.001228028 0.000345915 -0.000800835 0.001139735 0.001046687 0.000286370 -0.001583593 -0.000164936 0.000087811 -0.001216837 0.000036662 0.000837493 0.000869163 0.000703433 0.001081897 0.000695144 -0.000723958 -0.000871891 0.001292594 -0.000189127 -0.000057704 0.015015895 0.003884699 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.71370012298 -1958.71370501114 -0.000004888156 -1958.71370502018 -0.000000009045 -1958.71370505798 -0.000000037802 -1958.71370505887 -0.000000000886 -1958.71370505953 -0.000000000659 -1958.71370505953 -0.000000000001 -1958.71370505948 0.000000000049 -1958.71370505969 -0.000000000208 -1958.71370506 9 1.952062677206e+03 -9.862151170376e+03 3.322901251607e+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) PT296154.400S 2023-05-12T01:46:50.000 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 0.162253 0.360068 0.079449 -0.264681 -0.002608 0.390704 0.405596 0.055440 -0.492203 -0.584713 -0.819469 -0.910600 -0.332021 -0.054271 0.531645 0.696701 -0.459884 -0.909243 -0.186789 -0.207430 -0.756201 -0.069732 0.263495 -0.423302 0.478458 -0.346224 0.185770 0.191743 0.160168 0.151002 0.164007 0.163644 0.159103 0.160836 0.191918 0.205846 0.213062 0.170213 0.151508 0.161520 0.157047 0.156362 0.174472 0.160444 0.158993 0.157903 -0.00000 -101.57262 -101.57133 -19.17728 -19.16815 -19.12195 -10.31417 -10.28735 -10.24156 -10.24051 -10.23538 -10.20780 -10.20096 -10.19908 -10.19609 -10.19496 -10.18146 -10.17824 -10.17820 -10.17756 -10.17620 -10.17616 -10.17555 -10.17553 -10.17128 -10.16206 -10.15857 -9.48721 -9.48582 -7.25197 -7.25067 -7.24190 -7.24162 -7.24041 -7.24026 -1.11750 -1.08482 -1.03215 -0.92342 -0.89291 -0.87229 -0.85739 -0.84330 -0.79178 -0.77309 -0.76565 -0.75353 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64037 -0.61868 -0.60958 -0.58979 -0.58272 -0.56207 -0.55494 -0.54912 -0.51944 -0.51256 -0.50062 -0.49213 -0.48835 -0.47961 -0.47884 -0.47621 -0.46957 -0.45245 -0.44660 -0.44203 -0.43742 -0.43593 -0.42811 -0.41977 -0.41133 -0.41059 -0.40404 -0.40303 -0.39895 -0.38668 -0.38000 -0.37928 -0.37390 -0.36685 -0.36089 -0.35971 -0.35445 -0.34808 -0.34620 -0.33762 -0.33188 -0.32378 -0.32151 -0.31967 -0.29998 -0.28886 -0.26696 -0.25978 -0.25517 -0.24653 -0.22955 -0.02920 -0.02701 -0.02245 -0.01878 -0.01090 -0.00823 -0.00448 0.00360 0.01321 0.01473 0.01775 0.02071 0.02719 0.02996 0.03765 0.03852 0.04133 0.04442 0.04632 0.05106 0.05405 0.05936 0.06057 0.06553 0.06749 0.06871 0.07173 0.07595 0.08256 0.08433 0.08775 0.08993 0.09244 0.09741 0.10157 0.10342 0.10459 0.11024 0.11301 0.11338 0.11819 0.11981 0.12325 0.12508 0.12667 0.12911 0.13133 0.13218 0.13462 0.13724 0.14007 0.14513 0.14608 0.14954 0.15070 0.15357 0.15557 0.16001 0.16021 0.16284 0.16565 0.16754 0.17100 0.17373 0.17632 0.17712 0.18308 0.18534 0.18960 0.19284 0.19369 0.19736 0.19782 0.20166 0.20413 0.20586 0.20694 0.20932 0.21318 0.21565 0.21860 0.22006 0.22129 0.22347 0.22765 0.22973 0.23001 0.23435 0.23568 0.23705 0.23821 0.23929 0.24413 0.24560 0.24699 0.24935 0.25225 0.25677 0.25926 0.26022 0.26155 0.26477 0.26683 0.26822 0.27085 0.27548 0.27847 0.27880 0.28055 0.28327 0.28466 0.29012 0.29045 0.29238 0.29767 0.29876 0.30090 0.30386 0.30645 0.30927 0.31307 0.31490 0.31932 0.32319 0.32630 0.33005 0.33164 0.33477 0.33999 0.34252 0.34622 0.35358 0.35668 0.35853 0.36428 0.36556 0.36875 0.37096 0.37373 0.38251 0.38457 0.38607 0.39036 0.39273 0.39934 0.40486 0.40902 0.41332 0.42073 0.42322 0.44125 0.44800 0.45115 0.46079 0.46462 0.47119 0.47320 0.47906 0.48317 0.48885 0.49521 0.49933 0.50843 0.51233 0.51763 0.52200 0.52311 0.53373 0.53594 0.54407 0.54988 0.55309 0.55600 0.56215 0.57089 0.57473 0.57832 0.58173 0.58256 0.58835 0.59781 0.59867 0.60216 0.60671 0.61217 0.61932 0.62252 0.62786 0.63057 0.63960 0.64233 0.64960 0.65455 0.65586 0.66290 0.66412 0.67265 0.67289 0.67833 0.68458 0.68658 0.69424 0.69563 0.69705 0.70268 0.70458 0.70729 0.71120 0.71657 0.71939 0.72292 0.72531 0.72948 0.73184 0.74019 0.74793 0.74853 0.75357 0.75572 0.75873 0.76334 0.76612 0.77081 0.77302 0.78172 0.78445 0.78813 0.79162 0.79840 0.80623 0.80958 0.81585 0.81913 0.82526 0.82825 0.83359 0.84263 0.84612 0.85051 0.85649 0.86168 0.86486 0.87334 0.88067 0.88896 0.89480 0.89550 0.90557 0.90650 0.91023 0.92465 0.92982 0.93780 0.93948 0.94429 0.95089 0.96269 0.96354 0.96671 0.97412 0.98411 0.98557 0.99470 0.99610 1.01681 1.01972 1.02466 1.03276 1.03676 1.04203 1.04556 1.05450 1.05549 1.06957 1.08333 1.08447 1.08677 1.09256 1.10169 1.10726 1.10900 1.12157 1.13183 1.13435 1.14970 1.15102 1.15462 1.16786 1.18300 1.18836 1.20410 1.21364 1.21601 1.23190 1.23828 1.26056 1.28194 1.28547 1.30747 1.30880 1.31529 1.31702 1.33325 1.34463 1.35258 1.35669 1.37025 1.37893 1.39894 1.41459 1.42262 1.42280 1.43912 1.44665 1.46412 1.47128 1.47870 1.48296 1.48564 1.49961 1.50918 1.52047 1.52493 1.52525 1.53642 1.54435 1.54804 1.55645 1.56410 1.56793 1.57215 1.58664 1.58885 1.59113 1.59883 1.60247 1.61367 1.61648 1.62763 1.64156 1.64645 1.64807 1.66403 1.66783 1.67277 1.67695 1.67861 1.68826 1.69152 1.70026 1.70648 1.71229 1.72504 1.72700 1.73734 1.73988 1.74788 1.75747 1.76322 1.76626 1.77203 1.77604 1.79466 1.80059 1.80999 1.81553 1.82018 1.83467 1.84424 1.85570 1.86333 1.86813 1.88096 1.88675 1.90046 1.91238 1.91410 1.91735 1.92453 1.93186 1.93652 1.94246 1.94663 1.95715 1.96167 1.97121 1.97738 1.98692 1.99109 1.99630 2.00488 2.01100 2.01944 2.02212 2.02749 2.03410 2.04057 2.04628 2.05526 2.07726 2.08241 2.09520 2.09712 2.10427 2.11753 2.13057 2.14272 2.16046 2.16355 2.17674 2.19475 2.20398 2.23812 2.24019 2.24468 2.26160 2.27324 2.28359 2.28483 2.30383 2.31611 2.32929 2.34319 2.34735 2.35194 2.35974 2.36838 2.39070 2.40530 2.41305 2.41886 2.42796 2.44481 2.45706 2.47140 2.48242 2.49108 2.49710 2.50945 2.51836 2.52492 2.53032 2.53943 2.54897 2.55357 2.56556 2.57945 2.61567 2.62084 2.62644 2.63689 2.64592 2.65666 2.66644 2.66942 2.67178 2.67898 2.68223 2.71076 2.71792 2.72271 2.72714 2.73806 2.74369 2.75081 2.75906 2.76454 2.77349 2.77565 2.78282 2.79068 2.80725 2.80881 2.80958 2.81610 2.82039 2.83691 2.84231 2.84703 2.85095 2.86684 2.86879 2.87688 2.88931 2.89048 2.90368 2.92138 2.92561 2.94017 2.94162 2.95142 2.95747 2.97475 2.98364 2.99547 3.00953 3.01537 3.03170 3.05995 3.06667 3.07648 3.09431 3.10881 3.11799 3.11879 3.12223 3.15638 3.15844 3.17474 3.18288 3.19388 3.20616 3.21716 3.23113 3.25425 3.28024 3.28425 3.30833 3.35647 3.37268 3.38314 3.38670 3.40230 3.41961 3.46170 3.48054 3.53302 3.55076 3.56269 3.58385 3.61319 3.62429 3.64503 3.65477 3.66516 3.69652 3.70821 3.73647 3.79020 3.80426 3.82838 3.84066 3.84829 3.85864 3.94918 3.99773 4.00888 4.04119 4.04552 4.11056 4.13626 4.14464 4.16322 4.18073 4.18841 4.22731 4.24747 4.31251 4.32044 4.53712 4.55605 4.84659 4.85570 5.10586 5.13894 5.16200 5.28807 5.42062 5.44170 5.67122 5.87847 5.89993 9.78766 9.80913 23.54107 23.59737 23.63079 23.80138 23.84164 23.87571 23.88848 23.95129 23.96576 23.96908 23.97325 23.98182 23.99472 24.01033 24.07892 24.08136 24.09781 24.10639 24.19101 24.19450 24.20112 25.93698 25.98112 26.00315 26.11545 26.61587 26.71837 49.93418 49.98681 50.03072 215.78401 215.80799 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 0.067486 0.231338 0.055060 -0.269061 -0.024679 0.469814 0.645267 -0.082447 -0.511304 -0.563729 -1.337231 -0.861718 0.199970 -0.052568 0.430116 0.705083 -0.353688 -0.926418 -0.165345 -0.225288 -0.703609 -0.106137 0.344518 -0.500294 0.011583 0.079659 0.187162 0.196060 0.161616 0.150384 0.166540 0.161189 0.161185 0.160152 0.198730 0.214725 0.214352 0.176277 0.155234 0.164414 0.159729 0.158855 0.175358 0.163095 0.169349 0.149214 -0.00000 -1.62356361e-01 1.60981999e+00 -9.29374325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4127 4.0918 -2.3622 4.7427 -160.4907 -161.2888 -166.7930 -2.3359 -6.0740 -3.1550 2.3668 1.5687 -3.9355 -2.3359 -6.0740 -3.1550 -105.8717 64.5921 -6.7208 14.9987 58.7753 22.5203 23.9529 -8.9049 -27.2481 8.2775 -8570.5533 -5052.8268 -990.2321 -103.8085 -214.0883 -130.7783 73.2147 32.2393 4.1776 -2182.4883 -1668.0536 -1012.9242 -31.9177 -12.6722 -7.9514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1958.7137051 4.512E-9 7.785E-6 2.1559823,1.4377159,-3.5936982,0.9546107,4.351584,-2.3995718 C01 [X(C21H20Cl2O3)] -0.4493127 -1.6806433 0.6746649 -0.000007530 -0.000002708 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0.000000160 -0.000000955 0.000003528 -0.000002201 0.000000379 0.000003482 -0.000003297 0.000001301 0.000002004 -0.000002679 0.000001931 -0.000000329 0.000000615 -0.000003879 0.000001744 -0.000000620 -0.000005773 0.000001739 -0.000001576 -0.000002904 -0.000000483 -0.000003008 -0.000003788 -0.000000354 -0.000002920 0.000000548 0.000002841 -0.000002591 0.000001958 0.000001639 -0.000001646 0.000002378 -0.000002630 -0.000001265 0.000003421 -0.000001474 -0.000003593 0.000003043 -0.000000699 -0.000000328 0.000001793 0.000002414 0.000000276 0.000001103 -0.000002748 -0.000000466 -0.000000088 0.000001082 -0.000000550 -0.000001652 0.000000949 -0.000000545 0.000000721 -0.000001318 0.000003382 -0.000001711 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:3.6478,.2562,-1.5797;4.4988,.7221,1.1872;-2.0729,-2.2573,.6361;-1.2725,-1.8194,-1.4305;-2.5057,2.7635,.9563;1.3227,-3.1682,-.1931;1.481,-1.6625,-.2735;.2405,-2.2567,.3904;2.1427,-3.9562,.8109;1.0721,-3.9162,-1.4871;2.4493,-.932,.5627;-1.0746,-2.0832,-.2617;3.3879,-.1035,.1121;-3.4273,-2.0439,.1805;-3.7961,-.5791,.0986;-2.9475,.4147,.5778;-5.0304,-.224,-.4582;-3.3222,1.7531,.469;-5.4039,1.1152,-.5314;-4.5475,2.1182,-.0749;-1.1475,2.7381,.669;-.2902,3.2344,1.6481;-.6555,2.3023,-.5619;1.0784,3.2978,1.3893;.7154,2.3643,-.8035;1.5865,2.8617,.1658;1.3008,-1.2491,-1.259;.2027,-2.2224,1.4722;3.1375,-4.1623,.403;2.2679,-3.4324,1.7603;1.658,-4.9155,1.0173;.5195,-3.321,-2.2136;2.03,-4.1996,-1.9344;.507,-4.834,-1.2931;2.4087,-1.0807,1.636;-3.5709,-2.5317,-.7854;-4.0424,-2.554,.9234;-1.9917,.167,1.0205;-5.6937,-.9949,-.8368;-6.3614,1.3859,-.9626;-4.8125,3.1665,-.1432;-.7023,3.5648,2.5946;-1.3315,1.9178,-1.3156;1.748,3.6826,2.1508;1.1008,2.0216,-1.7567;2.6508,2.9074,-.0296; Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Permethrin CONF6 octanol EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6478,.2562,-1.5797;4.4988,.7221,1.1872;-2.0729,-2.2573,.6361;-1.2725,-1.8194,-1.4305;-2.5057,2.7635,.9563;1.3227,-3.1682,-.1931;1.481,-1.6625,-.2735;.2405,-2.2567,.3904;2.1427,-3.9562,.8109;1.0721,-3.9162,-1.4871;2.4493,-.932,.5627;-1.0746,-2.0832,-.2617;3.3879,-.1035,.1121;-3.4273,-2.0439,.1805;-3.7961,-.5791,.0986;-2.9475,.4147,.5778;-5.0304,-.224,-.4582;-3.3222,1.7531,.469;-5.4039,1.1152,-.5314;-4.5475,2.1182,-.0749;-1.1475,2.7381,.669;-.2902,3.2344,1.6481;-.6555,2.3023,-.5619;1.0784,3.2978,1.3893;.7154,2.3643,-.8035;1.5864,2.8617,.1658;1.3008,-1.2491,-1.259;.2027,-2.2224,1.4722;3.1375,-4.1623,.403;2.2679,-3.4324,1.7603;1.658,-4.9155,1.0173;.5195,-3.321,-2.2136;2.03,-4.1996,-1.9344;.507,-4.834,-1.2931;2.4087,-1.0807,1.636;-3.5709,-2.5317,-.7854;-4.0424,-2.554,.9234;-1.9917,.167,1.0205;-5.6937,-.9949,-.8368;-6.3614,1.3859,-.9626;-4.8125,3.1665,-.1432;-.7023,3.5648,2.5946;-1.3315,1.9178,-1.3156;1.748,3.6826,2.1508;1.1008,2.0216,-1.7567;2.6508,2.9074,-.0296; Optimization Permethrin CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF6/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 1.7491 1.7526 1.3538 1.4448 1.2145 1.3875 1.3885 1.5161 1.5305 1.517 1.5155 1.5273 1.4732 1.0838 1.4781 1.083 1.0948 1.0915 1.0944 1.0897 1.0945 1.0951 1.3306 1.0843 1.5127 1.0915 1.091 1.3919 1.3998 1.3941 1.0821 1.3923 1.0851 1.3894 1.3957 1.0844 1.0835 1.3928 1.3954 1.3943 1.0839 1.3934 1.083 1.3948 1.0845 1.3949 1.0839 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 46 117.5946 119.3166 119.6367 117.5283 116.0535 120.169 113.4598 122.073 114.1808 118.6872 114.1152 115.8673 122.0571 115.1129 119.0285 116.761 113.9457 110.0225 112.8558 109.9228 108.0662 107.9189 107.9041 112.5514 109.3895 110.3488 108.2273 108.3162 107.8751 125.4657 117.9849 116.5472 123.0871 110.3929 126.5199 113.7216 124.0825 122.1932 112.8679 109.6538 104.1712 110.6526 110.6149 108.6283 121.6086 118.8231 119.5629 119.652 121.0591 119.2816 120.0988 119.8395 120.0612 120.8995 117.7164 121.3234 120.6236 119.8644 119.5033 118.7089 119.6503 121.6387 116.7495 122.2182 120.9564 119.3353 119.2369 121.4277 119.0717 120.3136 120.6142 120.4056 119.4619 120.1309 120.6523 119.2301 120.1176 119.5771 120.1997 120.2231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -3.4427 176.4063 -78.6564 45.1987 161.3034 46.4226 -136.3711 -146.3634 36.7766 2.3313 150.0852 -142.0612 5.6928 -142.0887 3.239 0.7321 146.0597 -83.1785 37.6047 158.1107 -152.1484 -31.3651 89.1409 62.5693 -176.6474 -56.1414 -30.9844 89.3603 -152.1117 38.7833 159.128 -82.344 -177.5032 -57.1585 61.3695 135.1778 -7.9255 -6.9922 -150.0955 125.618 -53.8214 -163.1628 17.3977 -21.6344 158.9262 130.1951 -49.9623 -159.5856 20.257 -15.4985 164.3441 -0.5853 -179.9577 178.8613 -0.5111 -7.3347 173.5089 -130.6376 50.206 108.931 -70.2254 179.3361 0.3278 -1.5136 179.4781 179.1949 -1.0747 0.0209 179.7512 179.0011 1.8963 -1.9729 -179.0777 1.1421 -179.9373 -178.5876 0.3329 -177.9347 2.5922 -0.7409 179.786 -0.7823 178.6799 -179.7068 -0.2446 -176.7558 3.1348 0.1464 -179.9629 176.9567 -3.2982 0.2265 179.9716 -0.3728 -179.9124 179.739 0.1994 -0.3789 179.6805 179.8768 -0.0638 0.2233 -179.662 179.7598 -0.1255 0.1571 -179.9576 -179.9029 -0.0176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00169 0.00210 0.00237 0.00350 0.00533 0.01427 0.01587 0.01727 0.01743 0.01745 0.01787 0.01823 0.01883 0.01920 0.01993 0.02035 0.02099 0.02203 0.02257 0.02314 0.02317 0.02454 0.02590 0.02711 0.02726 0.02776 0.02875 0.02931 0.02994 0.03085 0.03159 0.03274 0.03931 0.04384 0.04439 0.04573 0.04681 0.05373 0.05738 0.06398 0.06415 0.06700 0.07795 0.08988 0.09818 0.10108 0.10674 0.10690 0.11152 0.11439 0.11667 0.11840 0.12032 0.12136 0.12143 0.12326 0.12392 0.12564 0.12663 0.12722 0.13877 0.14241 0.14871 0.15666 0.15849 0.16042 0.17256 0.18074 0.18214 0.18584 0.18734 0.19111 0.19272 0.19424 0.19434 0.20128 0.20940 0.21650 0.21875 0.22413 0.22756 0.24406 0.25586 0.26336 0.26841 0.28565 0.29724 0.29947 0.30179 0.31654 0.31893 0.32341 0.32855 0.32963 0.33165 0.33334 0.33502 0.33624 0.33831 0.34352 0.34702 0.34980 0.35079 0.35391 0.35483 0.35537 0.35607 0.35697 0.35753 0.35863 0.35901 0.35982 0.36027 0.36217 0.36723 0.38154 0.39492 0.40211 0.41469 0.43070 0.44622 0.46227 0.46410 0.46581 0.47038 0.49932 0.50747 0.55059 0.62436 0.81187 2.15170 Angle between quadratic step and forces= 81.11 degrees. 1 2 3 0.00148790 0.00000279 0.00000000 0.00000051 0.00000000 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 3.30527 3.31190 2.55837 2.73033 2.29512 2.62194 2.62389 2.86506 2.89228 2.86671 2.86391 2.88622 2.78388 2.04805 2.79318 2.04648 2.06893 2.06264 2.06809 2.05922 2.06836 2.06939 2.51451 2.04907 2.85865 2.06272 2.06174 2.63034 2.64531 2.63442 2.04480 2.63104 2.05062 2.62558 2.63748 2.04915 2.04747 2.63206 2.63684 2.63483 2.04827 2.63312 2.04655 2.63572 2.04946 2.63591 2.04818 2.04675 2.05241 2.08247 2.08805 2.05126 2.02551 2.09734 1.98025 2.13058 1.99283 2.07148 1.99169 2.02227 2.13030 2.00910 2.07744 2.03786 1.98873 1.92025 1.96971 1.91851 1.88611 1.88354 1.88328 1.96439 1.90921 1.92595 1.88892 1.89047 1.88278 2.18979 2.05922 2.03413 2.14827 1.92672 2.20819 1.98482 2.16565 2.13267 1.96992 1.91382 1.81813 1.93125 1.93059 1.89592 2.12247 2.07385 2.08677 2.08832 2.11288 2.08186 2.09612 2.09159 2.09546 2.11010 2.05454 2.11749 2.10528 2.09203 2.08573 2.07186 2.08829 2.12300 2.03766 2.13311 2.11109 2.08279 2.08108 2.11931 2.07819 2.09987 2.10511 2.10147 2.08500 2.09668 2.10578 2.08096 2.09645 2.08701 2.09788 2.09829 -0.06009 3.07887 -1.37281 0.78887 2.81528 0.81023 -2.38012 -2.55452 0.64187 0.04069 2.61948 -2.47944 0.09936 -2.47992 0.05653 0.01278 2.54922 -1.45174 0.65633 2.75955 -2.65549 -0.54742 1.55580 1.09204 -3.08308 -0.97985 -0.54078 1.55963 -2.65485 0.67690 2.77731 -1.43717 -3.09802 -0.99760 1.07110 2.35930 -0.13833 -0.12204 -2.61966 2.19245 -0.93936 -2.84773 0.30365 -0.37759 2.77379 2.27233 -0.87201 -2.78529 0.35355 -0.27050 2.86835 -0.01022 -3.14085 3.12172 -0.00892 -0.12801 3.02830 -2.28006 0.87626 1.90120 -1.22567 3.13001 0.00572 -0.02642 3.13248 3.12754 -0.01876 0.00036 3.13725 3.12416 0.03310 -0.03443 -3.12550 0.01993 -3.14050 -3.11694 0.00581 -3.10555 0.04524 -0.01293 3.13786 -0.01365 3.11855 -3.13648 -0.00427 -3.08497 0.05471 0.00256 -3.14095 3.08848 -0.05756 0.00395 3.14110 -0.00651 -3.14006 3.13704 0.00348 -0.00661 3.13602 3.13944 -0.00111 0.00390 -3.13569 3.13740 -0.00219 0.00274 -3.14085 -3.13990 -0.00031 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.99783 1.07088 2.35959 -0.13832 -0.12178 -2.61969 2.19388 -0.93796 -2.84633 0.30503 -0.37612 2.77523 2.27132 -0.87286 -2.78626 0.35274 -0.27118 2.86782 -0.01013 -3.14084 3.12183 -0.00888 -0.12705 3.02928 -2.27910 0.87723 1.90221 -1.22465 3.13005 0.00567 -0.02639 3.13242 3.12753 -0.01872 0.00037 3.13730 3.12418 0.03306 -0.03432 -3.12544 0.01991 -3.14049 -3.11702 0.00578 -3.10560 0.04519 -0.01292 3.13787 -0.01363 3.11857 -3.13649 -0.00429 -3.08475 0.05489 0.00263 -3.14092 3.08831 -0.05776 0.00393 3.14104 -0.00656 -3.14012 3.13703 0.00348 -0.00667 3.13599 3.13942 -0.00111 0.00388 -3.13580 3.13738 -0.00230 0.00281 -3.14069 -3.13985 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.005962 0.001488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.863831e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2628.5315844777 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 -0.0556698907 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.932092 0.000000 6.629772 7.236613 0.000000 5.342305 6.827943 2.259020 0.000000 7.112203 7.299588 5.049550 5.312290 0.000000 4.365257 5.208442 3.612106 3.175809 7.152793 0.000000 3.175320 4.114265 3.716385 2.990930 6.082414 1.516126 0.000000 4.669666 5.257527 2.326409 2.407580 5.750104 1.530529 1.527324 0.000000 5.071981 5.251674 4.548371 4.610150 8.172038 1.517000 2.621943 2.585213 0.000000 4.904302 6.356807 4.141329 3.145946 7.961708 1.515515 2.592174 2.640205 2.535467 0.000000 2.727311 2.706840 4.712951 4.314203 6.193842 2.615500 1.473167 2.581292 3.049786 3.873455 0.000000 5.432428 6.405657 1.353830 1.214525 5.198299 2.632246 2.590051 1.478089 3.874128 3.077252 3.797696 0.000000 1.749071 1.752582 5.893565 5.200403 6.608098 3.708218 2.493085 3.823609 4.108828 4.738958 1.330619 4.896245 0.000000 7.645035 8.455096 1.444826 2.699821 4.956030 4.895538 4.944055 3.679989 5.922737 5.150819 5.993077 2.394266 7.086448 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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:3.6282,-.6415,1.7226;4.3712,-1.6593,-.9248;-1.5977,2.432,-.9602;-.8705,2.1852,1.1643;-2.8763,-2.4338,-.5276;1.9081,2.874,-.2108;1.8097,1.3931,.099;.6836,2.0795,-.6714;2.8435,3.3507,-1.3057;1.7955,3.8415,.9503;2.6352,.3916,-.5979;-.6378,2.2311,-.0269;3.4227,-.5048,-.0089;-2.9659,2.5214,-.5047;-3.5769,1.1692,-.21;-2.9117,-.0144,-.5167;-4.85,1.1158,.3695;-3.5069,-1.2382,-.2146;-5.4445,-.1146,.6366;-4.773,-1.305,.3537;-1.5317,-2.5939,-.2204;-.7767,-3.3705,-1.0962;-.9656,-2.065,.9401;.5629,-3.6231,-.8037;.3765,-2.3193,1.2154;1.1449,-3.0978,.3498;1.568,1.1707,1.1319;.634,1.8879,-1.7361;3.8614,3.4461,-.914;2.8725,2.6751,-2.1625;2.527,4.3352,-1.6641;1.1546,3.4652,1.7472;2.7903,4.0244,1.3686;1.3929,4.8009,.6088;2.6139,.3799,-1.682;-3.019,3.1675,.3735;-3.4903,3.0086,-1.328;-1.9305,-.0013,-.9727;-5.371,2.0357,.6142;-6.4313,-.1515,1.0846;-5.2113,-2.271,.5742;-1.2446,-3.7669,-1.99;-1.5621,-1.4622,1.6136;1.1531,-4.2263,-1.485;.8202,-1.9054,2.1135;2.1873,-3.2916,.571; 0.2325709 0.1342868 0.0955365 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= 1.04D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 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= 721 720 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71370505969 -1958.71370505945 0.000000000238 -1958.71370506 2 1.952062677313e+03 -9.862151168998e+03 3.322901250124e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 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= 6.18D-14 1.00D-09 XBig12= 3.19D+02 6.11D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.18D-14 1.00D-09 XBig12= 4.47D+01 1.10D+00. 138 vectors produced by pass 2 Test12= 6.18D-14 1.00D-09 XBig12= 3.34D-01 4.52D-02. 138 vectors produced by pass 3 Test12= 6.18D-14 1.00D-09 XBig12= 1.30D-03 2.95D-03. 138 vectors produced by pass 4 Test12= 6.18D-14 1.00D-09 XBig12= 4.02D-06 1.97D-04. 129 vectors produced by pass 5 Test12= 6.18D-14 1.00D-09 XBig12= 8.47D-09 7.45D-06. 49 vectors produced by pass 6 Test12= 6.18D-14 1.00D-09 XBig12= 1.39D-11 2.83D-07. 3 vectors produced by pass 7 Test12= 6.18D-14 1.00D-09 XBig12= 1.88D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 871 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.847 -51.782 385.120 -10.619 16.347 318.032 459.033 -53.651 420.279 -8.843 21.090 386.525 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT163032.400S 2023-05-12T07:27:18.000 -101.57262 -101.57133 -19.17728 -19.16815 -19.12195 -10.31417 -10.28735 -10.24156 -10.24051 -10.23538 -10.20780 -10.20096 -10.19908 -10.19609 -10.19496 -10.18146 -10.17824 -10.17820 -10.17756 -10.17620 -10.17616 -10.17555 -10.17553 -10.17128 -10.16206 -10.15857 -9.48721 -9.48582 -7.25197 -7.25067 -7.24190 -7.24162 -7.24041 -7.24026 -1.11750 -1.08482 -1.03215 -0.92342 -0.89291 -0.87229 -0.85739 -0.84330 -0.79178 -0.77309 -0.76565 -0.75353 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64037 -0.61868 -0.60958 -0.58979 -0.58272 -0.56207 -0.55494 -0.54912 -0.51944 -0.51256 -0.50062 -0.49213 -0.48835 -0.47961 -0.47884 -0.47621 -0.46957 -0.45245 -0.44660 -0.44203 -0.43742 -0.43593 -0.42811 -0.41977 -0.41133 -0.41059 -0.40404 -0.40303 -0.39895 -0.38668 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1.70648 1.71229 1.72504 1.72700 1.73734 1.73988 1.74788 1.75747 1.76322 1.76626 1.77203 1.77604 1.79466 1.80059 1.80999 1.81553 1.82018 1.83467 1.84424 1.85570 1.86333 1.86813 1.88096 1.88675 1.90046 1.91238 1.91410 1.91735 1.92453 1.93186 1.93652 1.94246 1.94663 1.95715 1.96167 1.97121 1.97738 1.98692 1.99109 1.99630 2.00488 2.01100 2.01944 2.02212 2.02749 2.03410 2.04057 2.04628 2.05526 2.07726 2.08241 2.09520 2.09712 2.10427 2.11753 2.13057 2.14272 2.16046 2.16355 2.17674 2.19475 2.20398 2.23812 2.24019 2.24468 2.26160 2.27324 2.28359 2.28483 2.30383 2.31611 2.32929 2.34319 2.34735 2.35194 2.35974 2.36838 2.39070 2.40530 2.41305 2.41886 2.42796 2.44481 2.45706 2.47140 2.48242 2.49108 2.49710 2.50945 2.51836 2.52492 2.53032 2.53943 2.54897 2.55357 2.56556 2.57945 2.61567 2.62084 2.62644 2.63689 2.64592 2.65666 2.66644 2.66942 2.67178 2.67898 2.68223 2.71076 2.71792 2.72271 2.72714 2.73806 2.74369 2.75081 2.75906 2.76454 2.77349 2.77565 2.78282 2.79068 2.80725 2.80881 2.80958 2.81610 2.82039 2.83691 2.84231 2.84703 2.85095 2.86684 2.86879 2.87688 2.88931 2.89048 2.90368 2.92138 2.92561 2.94017 2.94162 2.95142 2.95747 2.97475 2.98364 2.99547 3.00953 3.01537 3.03170 3.05995 3.06667 3.07648 3.09431 3.10881 3.11799 3.11879 3.12223 3.15638 3.15844 3.17474 3.18288 3.19388 3.20616 3.21716 3.23113 3.25425 3.28024 3.28425 3.30833 3.35647 3.37268 3.38314 3.38670 3.40230 3.41961 3.46170 3.48054 3.53302 3.55076 3.56269 3.58385 3.61319 3.62429 3.64503 3.65477 3.66516 3.69652 3.70821 3.73647 3.79020 3.80426 3.82838 3.84066 3.84829 3.85864 3.94918 3.99773 4.00888 4.04119 4.04552 4.11056 4.13626 4.14464 4.16322 4.18073 4.18841 4.22731 4.24747 4.31251 4.32044 4.53712 4.55605 4.84659 4.85570 5.10586 5.13894 5.16200 5.28807 5.42062 5.44170 5.67122 5.87847 5.89993 9.78766 9.80913 23.54107 23.59737 23.63079 23.80138 23.84164 23.87571 23.88848 23.95129 23.96576 23.96908 23.97325 23.98182 23.99472 24.01033 24.07892 24.08136 24.09781 24.10639 24.19101 24.19450 24.20112 25.93698 25.98112 26.00315 26.11545 26.61587 26.71837 49.93418 49.98681 50.03072 215.78401 215.80799 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 0.067486 0.231338 0.055060 -0.269061 -0.024679 0.469814 0.645267 -0.082447 -0.511304 -0.563729 -1.337231 -0.861718 0.199970 -0.052568 0.430116 0.705083 -0.353688 -0.926418 -0.165345 -0.225288 -0.703609 -0.106137 0.344518 -0.500294 0.011583 0.079660 0.187162 0.196060 0.161616 0.150384 0.166540 0.161189 0.161185 0.160152 0.198730 0.214725 0.214352 0.176277 0.155234 0.164414 0.159729 0.158855 0.175358 0.163095 0.169349 0.149214 -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 0.067486 0.231338 0.055060 -0.269061 -0.024679 0.469814 0.832429 0.113613 -0.032764 -0.081202 -1.138501 -0.861718 0.199970 0.376508 0.430116 0.881360 -0.198453 -0.926418 -0.000931 -0.065559 -0.703609 0.052718 0.519877 -0.337199 0.180932 0.228874 0.00000 -1.62356278e-01 1.60982019e+00 -9.29374430e-01 4.32846572e+02 -5.17820964e+01 3.85119957e+02 -1.06185947e+01 1.63467066e+01 3.18031517e+02 -5.0759 0.0016 0.0020 0.0026 2.9577 6.1840 16.4605 21.2750 26.5925 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 15.6431 20.7075 26.4393 37.6936 40.1662 47.8403 66.5983 75.2983 81.2007 88.5869 137.6621 153.4820 175.6177 185.0130 202.8945 207.1954 231.1342 232.3483 244.3564 265.3972 286.4399 317.6563 320.4956 327.1503 357.5740 381.3750 397.7491 410.2490 422.0006 446.0847 451.1607 470.2059 495.2401 505.9420 541.7949 546.5027 583.0816 606.5919 626.4373 637.4716 642.0687 665.2783 703.2322 707.6726 729.0750 737.8798 764.6766 779.9961 802.4523 829.6196 838.9747 842.9523 857.1414 888.3004 893.9643 916.6740 923.9223 925.0011 948.8404 978.8512 984.0492 986.6069 991.9855 995.0560 1009.9531 1013.4349 1014.3803 1014.5340 1030.1527 1043.2554 1055.9752 1074.6412 1101.3310 1101.8948 1112.0176 1131.6852 1165.4522 1172.8840 1176.6883 1178.7238 1185.4085 1190.8051 1219.5398 1252.3102 1254.4139 1304.0784 1308.5056 1309.6440 1315.3177 1328.6700 1348.3662 1352.8399 1379.3397 1399.9740 1415.9861 1425.7810 1453.5445 1467.8522 1475.7042 1476.5755 1481.9766 1482.2446 1493.7452 1502.3916 1512.2595 1518.2095 1620.5469 1625.0977 1638.4850 1644.9224 1673.5379 1727.6817 3021.0099 3025.0185 3068.4752 3075.6608 3080.2695 3108.8413 3114.7848 3126.6978 3163.8102 3164.0591 3169.6229 3174.9056 3177.5661 3179.9596 3182.3549 3188.5279 3194.4668 3195.8250 3200.0657 3202.5140 5.8169 6.0727 5.1344 5.8574 5.5324 6.8814 6.9599 7.1568 6.7832 6.2013 3.5601 3.4429 4.4860 2.1577 4.5808 1.4621 3.8004 4.0313 1.9067 3.8675 4.7705 3.1908 5.0561 6.1365 3.7840 6.0105 3.0135 4.3597 2.9737 3.5812 3.1523 4.8294 3.3421 4.2040 3.8531 3.4304 7.7634 5.8043 5.8606 6.5592 5.2934 4.1626 2.3723 2.3320 3.7540 3.7276 4.3773 1.6838 1.7663 5.6759 1.6324 2.6399 4.7040 1.4170 1.5424 1.4640 1.5043 3.2904 3.5107 3.8354 1.4531 1.3610 1.3273 1.5607 1.2841 1.7955 4.9042 5.2903 2.1223 2.0859 2.0401 1.6381 1.5233 1.5634 1.9352 1.8477 2.1443 1.8788 3.0010 1.1371 1.1902 1.2119 3.3573 2.2352 4.0043 1.8081 1.3817 1.3545 1.9902 2.5237 1.8289 2.0956 1.3775 1.5200 1.3244 1.2362 1.9349 2.5268 1.0895 1.0727 2.1053 1.1005 1.0472 1.1877 2.2147 2.4041 5.9473 5.8669 6.2069 5.8225 7.6861 11.2017 1.0385 1.0383 1.0584 1.1020 1.1018 1.1003 1.1081 1.0982 1.0883 1.0894 1.0872 1.0886 1.0888 1.0924 1.0884 1.0929 1.0939 1.0959 1.0976 1.0906 0.0008 0.0015 0.0021 0.0049 0.0053 0.0093 0.0182 0.0239 0.0264 0.0287 0.0398 0.0478 0.0815 0.0435 0.1111 0.0370 0.1196 0.1282 0.0671 0.1605 0.2306 0.1897 0.3060 0.3870 0.2851 0.5151 0.2809 0.4323 0.3120 0.4199 0.3780 0.6291 0.4829 0.6340 0.6664 0.6036 1.5551 1.2583 1.3550 1.5704 1.2857 1.0855 0.6912 0.6881 1.1757 1.1958 1.5080 0.6036 0.6701 2.3017 0.6770 1.1052 2.0362 0.6588 0.7262 0.7248 0.7566 1.6588 1.8622 2.1652 0.8291 0.7805 0.7695 0.9105 0.7717 1.0865 2.9731 3.2082 1.3270 1.3376 1.3403 1.1146 1.0886 1.1184 1.4099 1.3942 1.7161 1.5228 2.4482 0.9309 0.9854 1.0125 2.9420 2.0653 3.7124 1.8117 1.3938 1.3688 2.0286 2.6250 1.9590 2.2597 1.5442 1.7553 1.5645 1.4806 2.4086 3.2077 1.3979 1.3780 2.7243 1.4246 1.3766 1.5795 2.9841 3.2649 9.2022 9.1289 9.8177 9.2822 12.6832 19.6999 5.5840 5.5979 5.8715 6.1422 6.1594 6.2657 6.3338 6.3259 6.4183 6.4260 6.4352 6.4654 6.4774 6.5082 6.4945 6.5463 6.5772 6.5943 6.6221 6.5902 0.0378 0.7865 0.3079 0.7329 0.2904 3.3693 0.4635 1.0051 1.2313 0.4745 1.8154 2.0314 0.9787 0.2014 2.5619 0.8738 1.0338 1.4826 0.7118 1.8413 4.6962 24.6254 0.3132 7.4606 9.5464 8.7624 2.6260 3.5791 0.4037 6.0125 14.7163 13.1130 23.5237 7.0040 5.5849 23.0363 0.8069 4.8321 1.0983 19.7620 13.6381 2.5483 50.0827 46.6638 8.9859 1.6540 30.6759 172.8360 42.1777 79.6954 24.4775 36.2732 146.6647 17.9451 64.2487 12.5982 9.5654 35.1142 19.3120 42.5558 13.9813 0.2136 0.2717 16.2040 1.3235 33.3525 2.1874 8.9535 6.9975 18.1991 9.4681 42.8889 21.9425 14.8489 44.7106 257.2706 72.3841 16.3874 427.7370 17.1351 24.9591 120.3332 398.6672 167.2655 248.1627 15.5070 12.2713 30.3915 43.6503 18.6773 5.2043 1.9950 87.7199 61.3205 16.1448 11.1852 88.6657 38.1475 36.1915 26.0207 11.6760 9.2494 20.2585 3.3943 203.7121 23.1737 206.0511 20.2376 4.0141 64.0038 16.2006 447.5887 22.3318 74.0236 26.9741 15.6872 61.0868 31.6907 5.1790 14.7099 5.0972 0.3038 6.3885 3.4082 5.6010 18.3047 6.1278 12.8353 11.5392 5.7532 3.2278 2.2234 -0.01 0.05 0.08 0.08 0.04 0.11 0.01 -0.03 -0.08 -0.04 -0.01 -0.06 -0.06 0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.02 -0.03 0.00 -0.01 0.01 -0.05 0.01 -0.03 0.03 0.00 0.04 -0.01 -0.02 -0.06 0.03 0.03 0.07 0.00 -0.01 -0.10 0.01 0.01 0.00 -0.04 -0.00 -0.06 0.08 0.03 0.15 -0.02 0.01 0.03 0.09 0.05 0.23 0.05 0.03 0.17 -0.05 -0.03 -0.07 -0.11 -0.09 -0.07 0.03 0.01 -0.12 -0.10 -0.11 -0.13 0.03 -0.02 -0.18 -0.03 -0.07 -0.18 -0.03 0.01 0.01 0.03 -0.04 -0.02 -0.01 0.01 0.03 0.03 -0.02 0.02 0.00 -0.02 -0.01 -0.07 0.02 -0.03 -0.07 0.03 -0.01 -0.06 0.00 -0.05 0.05 -0.01 0.04 -0.01 0.06 -0.15 0.01 -0.08 -0.14 -0.08 -0.02 -0.16 0.12 0.04 0.20 0.15 0.07 0.35 0.06 0.04 0.24 -0.17 -0.12 -0.03 0.08 0.05 -0.12 -0.16 -0.16 -0.13 0.09 0.01 -0.22 -0.02 -0.09 -0.23 0.06 0.01 0.03 0.14 0.05 0.04 0.02 -0.08 0.05 0.07 -0.07 0.04 -0.11 -0.05 0.15 0.01 -0.00 -0.06 0.07 0.00 0.00 0.03 -0.07 0.01 -0.04 -0.00 -0.10 0.00 0.03 -0.09 0.10 0.01 0.02 0.04 -0.08 0.03 0.10 0.02 0.03 0.03 -0.04 0.07 -0.03 -0.02 0.03 -0.03 -0.04 0.11 -0.09 0.03 -0.10 -0.09 -0.02 0.07 -0.15 0.04 -0.14 -0.15 0.02 -0.06 -0.08 -0.01 0.05 -0.10 0.08 -0.05 -0.04 -0.06 0.05 -0.07 0.12 -0.14 -0.01 -0.01 -0.05 -0.03 0.08 -0.14 0.11 0.03 0.01 0.01 -0.10 0.01 -0.03 0.05 -0.13 -0.04 -0.03 -0.08 -0.09 -0.03 -0.12 0.04 0.04 -0.06 0.01 0.09 -0.12 -0.04 0.01 -0.11 0.12 0.02 0.02 0.08 -0.07 0.10 0.04 0.02 0.11 0.01 -0.07 0.20 -0.09 0.04 -0.17 -0.19 0.08 -0.24 -0.20 0.04 -0.09 -0.13 0.12 -0.04 -0.03 -0.13 0.12 -0.08 0.19 -0.21 0.02 -0.05 -0.04 -0.01 0.10 -0.21 0.07 -0.02 -0.06 0.06 0.05 -0.09 0.02 -0.04 -0.10 -0.08 -0.04 -0.07 -0.04 -0.03 0.14 -0.00 -0.03 0.13 -0.03 -0.05 0.01 0.01 0.01 0.00 0.06 0.04 0.21 -0.05 -0.11 0.19 -0.00 -0.01 -0.02 -0.02 -0.03 -0.06 0.04 0.01 -0.06 0.00 -0.02 -0.16 -0.01 -0.00 -0.09 -0.02 -0.02 -0.01 -0.02 0.04 -0.09 -0.03 -0.00 0.06 -0.03 0.06 -0.03 -0.04 0.04 0.05 -0.03 -0.00 0.09 -0.06 -0.05 0.10 0.02 0.06 0.04 -0.05 -0.02 0.05 0.03 0.09 -0.01 0.00 0.05 -0.00 -0.08 -0.13 -0.01 0.07 0.08 -0.01 0.04 -0.01 0.27 0.09 0.10 0.16 0.09 0.07 0.26 -0.09 -0.17 0.14 -0.07 -0.15 0.25 -0.04 -0.09 0.24 -0.01 0.02 -0.02 -0.03 0.03 -0.20 0.03 -0.08 -0.21 -0.01 -0.06 -0.00 -0.01 0.06 -0.15 -0.03 0.10 -0.03 -0.04 0.06 0.11 -0.10 -0.10 0.14 0.04 0.09 0.03 -0.07 -0.05 0.06 0.07 0.14 -0.05 0.01 0.07 -0.04 0.18 0.14 0.00 -0.01 -0.03 0.02 -0.03 0.05 0.10 0.00 -0.06 0.07 0.01 0.04 -0.07 -0.02 -0.05 0.00 -0.03 -0.05 0.02 -0.04 -0.05 0.04 -0.04 -0.08 -0.03 0.02 -0.04 -0.01 -0.05 -0.07 0.01 -0.02 -0.02 0.07 0.03 0.00 0.01 -0.02 0.04 0.11 -0.04 0.03 0.01 -0.02 0.04 -0.01 -0.06 -0.00 -0.03 -0.01 0.03 -0.06 -0.05 -0.02 -0.09 -0.03 -0.00 -0.10 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oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Permethrin CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2628.5315844777 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 -0.0556698907 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932092 0.000000 6.629772 7.236613 0.000000 5.342305 6.827943 2.259020 0.000000 7.112203 7.299588 5.049550 5.312290 0.000000 4.365257 5.208442 3.612106 3.175809 7.152793 0.000000 3.175320 4.114265 3.716385 2.990930 6.082414 1.516126 0.000000 4.669666 5.257527 2.326409 2.407580 5.750104 1.530529 1.527324 0.000000 5.071981 5.251674 4.548371 4.610150 8.172038 1.517000 2.621943 2.585213 0.000000 4.904302 6.356807 4.141329 3.145946 7.961708 1.515515 2.592174 2.640205 2.535467 0.000000 2.727311 2.706840 4.712951 4.314203 6.193842 2.615500 1.473167 2.581292 3.049786 3.873455 0.000000 5.432428 6.405657 1.353830 1.214525 5.198299 2.632246 2.590051 1.478089 3.874128 3.077252 3.797696 0.000000 1.749071 1.752582 5.893565 5.200403 6.608098 3.708218 2.493085 3.823609 4.108828 4.738958 1.330619 4.896245 0.000000 7.645035 8.455096 1.444826 2.699821 4.956030 4.895538 4.944055 3.679989 5.922737 5.150819 5.993077 2.394266 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0.2325709 0.1342868 0.0955365 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= 1.04D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 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= 718 718 718 718 718 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71370505965 -1958.71370505987 -0.000000000217 -1958.71370506 2 1.952062677313e+03 -9.862151169064e+03 3.322901250189e+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. PT1884.900S 2023-05-12T07:31:16.000 -101.57262 -101.57133 -19.17728 -19.16815 -19.12195 -10.31417 -10.28735 -10.24156 -10.24051 -10.23538 -10.20780 -10.20096 -10.19908 -10.19609 -10.19496 -10.18146 -10.17824 -10.17820 -10.17756 -10.17620 -10.17616 -10.17555 -10.17553 -10.17128 -10.16206 -10.15857 -9.48721 -9.48582 -7.25197 -7.25067 -7.24190 -7.24162 -7.24041 -7.24026 -1.11750 -1.08482 -1.03215 -0.92342 -0.89291 -0.87229 -0.85739 -0.84330 -0.79178 -0.77309 -0.76565 -0.75353 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64037 -0.61868 -0.60958 -0.58979 -0.58272 -0.56207 -0.55494 -0.54912 -0.51944 -0.51256 -0.50062 -0.49213 -0.48835 -0.47961 -0.47884 -0.47621 -0.46957 -0.45245 -0.44660 -0.44203 -0.43742 -0.43593 -0.42811 -0.41977 -0.41133 -0.41059 -0.40404 -0.40303 -0.39895 -0.38668 -0.38000 -0.37928 -0.37390 -0.36685 -0.36089 -0.35971 -0.35445 -0.34808 -0.34620 -0.33762 -0.33188 -0.32378 -0.32151 -0.31967 -0.29998 -0.28886 -0.26696 -0.25978 -0.25517 -0.24653 -0.22955 -0.02920 -0.02701 -0.02245 -0.01878 -0.01090 -0.00823 -0.00448 0.00360 0.01321 0.01473 0.01775 0.02071 0.02719 0.02996 0.03765 0.03852 0.04133 0.04442 0.04632 0.05106 0.05405 0.05936 0.06057 0.06553 0.06749 0.06871 0.07173 0.07595 0.08256 0.08433 0.08775 0.08993 0.09244 0.09741 0.10157 0.10342 0.10459 0.11024 0.11301 0.11338 0.11819 0.11981 0.12325 0.12508 0.12667 0.12911 0.13133 0.13218 0.13462 0.13724 0.14007 0.14513 0.14608 0.14954 0.15070 0.15357 0.15557 0.16001 0.16021 0.16284 0.16565 0.16754 0.17100 0.17373 0.17632 0.17712 0.18308 0.18534 0.18960 0.19284 0.19369 0.19736 0.19782 0.20166 0.20413 0.20586 0.20694 0.20932 0.21318 0.21565 0.21860 0.22006 0.22129 0.22347 0.22765 0.22973 0.23001 0.23435 0.23568 0.23705 0.23821 0.23929 0.24413 0.24560 0.24699 0.24935 0.25225 0.25677 0.25926 0.26022 0.26155 0.26477 0.26683 0.26822 0.27085 0.27548 0.27847 0.27880 0.28055 0.28327 0.28466 0.29012 0.29045 0.29238 0.29767 0.29876 0.30090 0.30386 0.30645 0.30927 0.31307 0.31490 0.31932 0.32319 0.32630 0.33005 0.33164 0.33477 0.33999 0.34252 0.34622 0.35358 0.35668 0.35853 0.36428 0.36556 0.36875 0.37096 0.37373 0.38251 0.38457 0.38607 0.39036 0.39273 0.39934 0.40486 0.40902 0.41332 0.42073 0.42322 0.44125 0.44800 0.45115 0.46079 0.46462 0.47119 0.47320 0.47906 0.48317 0.48885 0.49521 0.49933 0.50843 0.51233 0.51763 0.52200 0.52311 0.53373 0.53594 0.54407 0.54988 0.55309 0.55600 0.56215 0.57089 0.57473 0.57832 0.58173 0.58256 0.58835 0.59781 0.59867 0.60216 0.60671 0.61217 0.61932 0.62252 0.62786 0.63057 0.63960 0.64233 0.64960 0.65455 0.65586 0.66290 0.66412 0.67265 0.67289 0.67833 0.68458 0.68658 0.69424 0.69563 0.69705 0.70268 0.70458 0.70729 0.71120 0.71657 0.71939 0.72292 0.72531 0.72948 0.73184 0.74019 0.74793 0.74853 0.75357 0.75572 0.75873 0.76334 0.76612 0.77081 0.77302 0.78172 0.78445 0.78813 0.79162 0.79840 0.80623 0.80958 0.81585 0.81913 0.82526 0.82825 0.83359 0.84263 0.84612 0.85051 0.85649 0.86168 0.86486 0.87334 0.88067 0.88896 0.89480 0.89550 0.90557 0.90650 0.91023 0.92465 0.92982 0.93780 0.93948 0.94429 0.95089 0.96269 0.96354 0.96671 0.97412 0.98411 0.98557 0.99470 0.99610 1.01681 1.01972 1.02466 1.03276 1.03676 1.04203 1.04556 1.05450 1.05549 1.06957 1.08333 1.08447 1.08677 1.09256 1.10169 1.10726 1.10900 1.12157 1.13183 1.13435 1.14970 1.15102 1.15462 1.16786 1.18300 1.18836 1.20410 1.21364 1.21601 1.23190 1.23828 1.26056 1.28194 1.28547 1.30747 1.30880 1.31529 1.31702 1.33325 1.34463 1.35258 1.35669 1.37025 1.37893 1.39894 1.41459 1.42262 1.42280 1.43912 1.44665 1.46412 1.47128 1.47870 1.48296 1.48564 1.49961 1.50918 1.52047 1.52493 1.52525 1.53642 1.54435 1.54804 1.55645 1.56410 1.56793 1.57215 1.58664 1.58885 1.59113 1.59883 1.60247 1.61367 1.61648 1.62763 1.64156 1.64645 1.64807 1.66403 1.66783 1.67277 1.67695 1.67861 1.68826 1.69152 1.70026 1.70648 1.71229 1.72504 1.72700 1.73734 1.73988 1.74788 1.75747 1.76322 1.76626 1.77203 1.77604 1.79466 1.80059 1.80999 1.81553 1.82018 1.83467 1.84424 1.85570 1.86333 1.86813 1.88096 1.88675 1.90046 1.91238 1.91410 1.91735 1.92453 1.93186 1.93652 1.94246 1.94663 1.95715 1.96167 1.97121 1.97738 1.98692 1.99109 1.99630 2.00488 2.01100 2.01944 2.02212 2.02749 2.03410 2.04057 2.04628 2.05526 2.07726 2.08241 2.09520 2.09712 2.10427 2.11753 2.13057 2.14272 2.16046 2.16355 2.17674 2.19475 2.20398 2.23812 2.24019 2.24468 2.26160 2.27324 2.28359 2.28483 2.30383 2.31611 2.32929 2.34319 2.34735 2.35194 2.35974 2.36838 2.39070 2.40530 2.41305 2.41886 2.42796 2.44481 2.45706 2.47140 2.48242 2.49108 2.49710 2.50945 2.51836 2.52492 2.53032 2.53943 2.54897 2.55357 2.56556 2.57945 2.61567 2.62084 2.62644 2.63689 2.64592 2.65666 2.66644 2.66942 2.67178 2.67898 2.68223 2.71076 2.71792 2.72271 2.72714 2.73806 2.74369 2.75081 2.75906 2.76454 2.77349 2.77565 2.78282 2.79068 2.80725 2.80881 2.80958 2.81610 2.82039 2.83691 2.84231 2.84703 2.85095 2.86684 2.86879 2.87688 2.88931 2.89048 2.90368 2.92138 2.92561 2.94017 2.94162 2.95142 2.95747 2.97475 2.98364 2.99547 3.00953 3.01537 3.03170 3.05995 3.06667 3.07648 3.09431 3.10881 3.11799 3.11879 3.12223 3.15638 3.15844 3.17474 3.18288 3.19388 3.20616 3.21716 3.23113 3.25425 3.28024 3.28425 3.30833 3.35647 3.37268 3.38314 3.38670 3.40230 3.41961 3.46170 3.48054 3.53302 3.55076 3.56269 3.58385 3.61319 3.62429 3.64503 3.65477 3.66516 3.69652 3.70821 3.73647 3.79020 3.80426 3.82838 3.84066 3.84829 3.85864 3.94918 3.99773 4.00888 4.04119 4.04552 4.11056 4.13626 4.14464 4.16322 4.18073 4.18841 4.22731 4.24747 4.31251 4.32044 4.53712 4.55605 4.84659 4.85570 5.10586 5.13894 5.16200 5.28807 5.42062 5.44170 5.67122 5.87847 5.89993 9.78766 9.80913 23.54107 23.59737 23.63079 23.80138 23.84164 23.87571 23.88848 23.95129 23.96576 23.96908 23.97325 23.98182 23.99472 24.01033 24.07892 24.08136 24.09781 24.10639 24.19101 24.19450 24.20112 25.93698 25.98112 26.00315 26.11545 26.61587 26.71837 49.93418 49.98681 50.03072 215.78401 215.80799 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 0.067486 0.231338 0.055060 -0.269061 -0.024679 0.469814 0.645267 -0.082447 -0.511304 -0.563729 -1.337231 -0.861718 0.199970 -0.052568 0.430116 0.705082 -0.353688 -0.926418 -0.165345 -0.225288 -0.703609 -0.106137 0.344518 -0.500294 0.011583 0.079660 0.187162 0.196060 0.161616 0.150384 0.166540 0.161189 0.161185 0.160152 0.198730 0.214725 0.214352 0.176277 0.155234 0.164414 0.159729 0.158855 0.175358 0.163095 0.169349 0.149214 -0.00000 -0.4127 4.0918 -2.3622 4.7427 -160.4907 -161.2888 -166.7930 -2.3359 -6.0740 -3.1550 2.3668 1.5687 -3.9355 -2.3359 -6.0740 -3.1550 -105.8717 64.5921 -6.7208 14.9987 58.7753 22.5203 23.9529 -8.9049 -27.2481 8.2775 -8570.5534 -5052.8268 -990.2321 -103.8085 -214.0883 -130.7783 73.2146 32.2393 4.1776 -2182.4883 -1668.0536 -1012.9242 -31.9177 -12.6722 -7.9514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-05-12T00:00:00.000 0 Wavefunction PermethrinCONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7137051 RMSD=3.145e-10 Dipole=-0.4493126,-1.6806435,0.674665 Quadrupole=2.155982,1.4377156,-3.5936976,0.954613,4.3515839,-2.3995724 PG=C01 [X(C21H20Cl2O3)] 0 3.647804437 0.2562259008 -1.5797193165 0 4.4988481148 0.7221465693 1.1871935948 0 -2.0728934544 -2.2572910162 0.6360720118 0 -1.2725396292 -1.8193900731 -1.4305312058 0 -2.5056984048 2.7634725419 0.956331504 0 1.3226983605 -3.168191363 -0.1930994214 0 1.4810467116 -1.662499815 -0.2734619185 0 0.2405109452 -2.2566663625 0.3904329881 0 2.1426550925 -3.9561905862 0.8109004568 0 1.0720625722 -3.9162014976 -1.48710401 0 2.4492968573 -0.9320292335 0.5626750859 0 -1.0745739666 -2.0832474138 -0.2616600133 0 3.3879348005 -0.1034695781 0.1121247285 0 -3.427322458 -2.043915579 0.1805336746 0 -3.7961092105 -0.5791122525 0.0986423196 0 -2.9474997001 0.4147192735 0.5777977611 0 -5.0303636632 -0.2240315577 -0.4582109104 0 -3.3221911562 1.7530818871 0.4689707539 0 -5.4039394628 1.1151992976 -0.5314340901 0 -4.5474764531 2.1181961978 -0.0748922958 0 -1.1474905931 2.7380996594 0.668977986 0 -0.2901871842 3.2344075717 1.6480950069 0 -0.655526481 2.3023109716 -0.5619051305 0 1.0784180822 3.2978046397 1.3893424907 0 0.7153609694 2.3643074713 -0.8034517555 0 1.5864502296 2.8617353138 0.1657803583 0 1.3008184684 -1.2491332015 -1.2589705896 0 0.2026597605 -2.222387333 1.4721797742 0 3.1375391104 -4.1623083385 0.4030082157 0 2.2679137553 -3.432396488 1.7602853662 0 1.6579967191 -4.9154563484 1.0172859942 0 0.5195077026 -3.3209656794 -2.2136097568 0 2.0299828629 -4.1996318572 -1.9343794823 0 0.5070290811 -4.8339660983 -1.2931198074 0 2.408739049 -1.0807154555 1.6359858145 0 -3.5709264232 -2.5316551133 -0.7853609289 0 -4.0424484232 -2.5539568629 0.9233764544 0 -1.991717123 0.1670308215 1.0205001307 0 -5.6936877073 -0.994873704 -0.8368139449 0 -6.3613567836 1.3859034576 -0.9626134972 0 -4.8125425666 3.1665229793 -0.1432491648 0 -0.7023237549 3.5647861774 2.5945790751 0 -1.3315095236 1.9178332249 -1.3156211554 0 1.7479906607 3.6825686407 2.150808228 0 1.1008481025 2.0216168327 -1.7567090764 0 2.6507909528 2.9074125821 -0.0296172453 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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6478,.2562,-1.5797;4.4988,.7221,1.1872;-2.0729,-2.2573,.6361;-1.2725,-1.8194,-1.4305;-2.5057,2.7635,.9563;1.3227,-3.1682,-.1931;1.481,-1.6625,-.2735;.2405,-2.2567,.3904;2.1427,-3.9562,.8109;1.0721,-3.9162,-1.4871;2.4493,-.932,.5627;-1.0746,-2.0832,-.2617;3.3879,-.1035,.1121;-3.4273,-2.0439,.1805;-3.7961,-.5791,.0986;-2.9475,.4147,.5778;-5.0304,-.224,-.4582;-3.3222,1.7531,.469;-5.4039,1.1152,-.5314;-4.5475,2.1182,-.0749;-1.1475,2.7381,.669;-.2902,3.2344,1.6481;-.6555,2.3023,-.5619;1.0784,3.2978,1.3893;.7154,2.3643,-.8035;1.5864,2.8617,.1658;1.3008,-1.2491,-1.259;.2027,-2.2224,1.4722;3.1375,-4.1623,.403;2.2679,-3.4324,1.7603;1.658,-4.9155,1.0173;.5195,-3.321,-2.2136;2.03,-4.1996,-1.9344;.507,-4.834,-1.2931;2.4087,-1.0807,1.636;-3.5709,-2.5317,-.7854;-4.0424,-2.554,.9234;-1.9917,.167,1.0205;-5.6937,-.9949,-.8368;-6.3614,1.3859,-.9626;-4.8125,3.1665,-.1432;-.7023,3.5648,2.5946;-1.3315,1.9178,-1.3156;1.748,3.6826,2.1508;1.1008,2.0216,-1.7567;2.6508,2.9074,-.0296; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Permethrin CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2628.5315844777 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 -0.0556698907 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932092 0.000000 6.629772 7.236613 0.000000 5.342305 6.827943 2.259020 0.000000 7.112203 7.299588 5.049550 5.312290 0.000000 4.365257 5.208442 3.612106 3.175809 7.152793 0.000000 3.175320 4.114265 3.716385 2.990930 6.082414 1.516126 0.000000 4.669666 5.257527 2.326409 2.407580 5.750104 1.530529 1.527324 0.000000 5.071981 5.251674 4.548371 4.610150 8.172038 1.517000 2.621943 2.585213 0.000000 4.904302 6.356807 4.141329 3.145946 7.961708 1.515515 2.592174 2.640205 2.535467 0.000000 2.727311 2.706840 4.712951 4.314203 6.193842 2.615500 1.473167 2.581292 3.049786 3.873455 0.000000 5.432428 6.405657 1.353830 1.214525 5.198299 2.632246 2.590051 1.478089 3.874128 3.077252 3.797696 0.000000 1.749071 1.752582 5.893565 5.200403 6.608098 3.708218 2.493085 3.823609 4.108828 4.738958 1.330619 4.896245 0.000000 7.645035 8.455096 1.444826 2.699821 4.956030 4.895538 4.944055 3.679989 5.922737 5.150819 5.993077 2.394266 7.086448 0.000000 7.676362 8.466672 2.464668 3.200791 3.684245 5.743747 5.400052 4.381054 6.868835 6.111453 6.272557 3.130335 7.199785 1.512732 0.000000 6.941040 7.477564 2.812111 3.439494 2.419735 5.627266 4.965028 4.163510 6.713335 6.259199 5.562317 3.233014 6.373625 2.536323 1.391916 0.000000 8.763506 9.716403 3.752097 4.196644 4.159332 7.007122 6.670966 5.712611 8.184855 7.206271 7.582136 4.375339 8.438458 2.507930 1.399840 2.412393 0.000000 7.417449 7.921321 4.203779 4.535607 1.387469 6.799431 5.940412 5.364429 7.910579 7.434815 6.366214 4.505888 6.971364 3.809388 2.408500 1.394077 2.772453 0.000000 9.152639 10.058498 4.881867 5.146713 3.651034 7.981827 7.428674 6.639212 9.190862 8.256325 8.189111 5.389457 8.899235 3.793932 2.419257 2.784809 1.392286 2.396118 0.000000 8.537802 9.240011 5.076802 5.297882 2.376691 7.900558 7.118721 6.502367 9.079684 8.365854 7.659321 5.454178 8.242665 4.317773 2.805377 2.426471 2.422012 1.389395 1.395694 0.000000 5.849033 6.017787 5.080490 5.019391 1.388504 6.459821 5.211783 5.191515 7.460477 7.338585 5.139847 4.910885 5.380956 5.320139 4.283031 2.940483 5.012133 2.395743 4.710855 3.535184 0.000000 5.898824 5.427591 5.861824 5.998652 2.368292 6.854536 5.550617 5.658202 7.637036 7.925680 5.103147 5.704374 5.198962 6.313165 5.406961 4.019638 6.234308 3.574592 5.949105 4.726428 1.392825 0.000000 4.872481 5.667790 4.922809 4.257186 2.437386 5.828875 4.513078 4.742795 6.991656 6.520004 4.622290 4.415753 4.753070 5.208047 4.313025 3.180419 5.052956 2.911264 4.894649 3.926621 1.395354 2.426186 0.000000 4.966717 4.286516 6.430962 6.297966 3.649507 6.661299 5.247061 5.705441 7.354430 7.766329 4.522630 6.026351 4.305092 7.092030 6.360614 5.017848 7.289307 4.753800 7.104513 5.931791 2.405590 1.394293 2.793732 0.000000 3.694025 4.579753 5.586212 4.674217 3.692072 5.599101 4.133079 4.796274 6.677724 6.327670 3.967200 4.824743 3.751114 6.128824 5.461763 4.373247 6.311263 4.277205 6.251408 5.318724 2.403744 2.788957 1.393385 2.410721 0.000000 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4.750340 4.635443 5.031691 7.862729 2.186081 2.808527 2.714627 1.091504 3.494233 2.778310 4.132879 3.879773 6.071179 6.904684 6.587800 8.275275 7.733431 9.208145 8.979226 7.136593 7.141621 6.842948 6.844568 6.525714 6.528624 3.849392 2.410892 1.769526 0.000000 6.119646 6.315210 4.596815 4.915840 8.735332 2.151835 3.504150 3.077560 1.094385 2.759311 4.086627 4.138122 5.192997 5.899693 7.028162 7.057940 8.301851 8.341003 9.414791 9.443147 8.158983 8.403191 7.742248 8.242087 7.562976 7.823995 4.330225 3.094762 1.770202 1.767346 0.000000 4.794200 6.614179 3.996578 2.465639 7.498052 2.179660 2.727497 2.826944 3.490814 1.089694 4.139911 2.807695 4.897877 4.789598 5.611490 5.810976 6.593444 6.906580 7.589236 7.735174 6.913788 7.651228 5.977464 7.556571 5.860822 6.710116 2.411280 3.859056 3.795871 4.342946 3.778524 0.000000 4.753714 6.329567 5.216656 4.101959 8.798491 2.143870 3.081723 3.518818 2.758355 1.094532 4.133804 4.112827 4.776061 6.237159 7.154348 7.237306 8.236077 8.358030 9.245479 9.307825 8.062625 8.572179 7.167350 8.256159 6.789148 7.380400 3.113407 4.342033 2.586785 3.780980 3.059920 1.769621 0.000000 5.988043 7.277153 4.125171 3.503343 8.476888 2.156425 3.470823 3.089960 2.805827 1.095073 4.737245 3.336440 5.714186 5.043328 6.209491 6.556127 7.253364 7.820300 8.420943 8.681282 7.995214 8.624671 7.267232 8.581829 7.217917 7.906792 3.671824 3.815739 3.201181 3.793204 2.582507 1.771053 1.770023 0.000000 3.696411 2.796477 4.740167 4.847781 6.276257 2.980368 2.201154 2.763236 3.003319 4.424972 1.084319 4.091406 2.058151 6.091446 6.412111 5.660864 7.775591 6.498915 8.399863 7.845322 5.307092 5.089660 5.066095 4.582797 4.548249 4.287258 3.104291 2.489384 3.398176 2.359171 3.956216 4.838109 4.755902 5.126700 0.000000 7.779033 8.921853 2.083231 2.491214 5.675084 4.970263 5.151689 3.998145 6.101013 4.895586 6.373311 2.589808 7.424777 1.091542 2.155132 3.305750 2.749929 4.471486 4.089494 4.804116 5.979838 7.066289 5.649488 7.767132 6.507153 7.522756 5.059947 4.408184 7.005338 6.433017 6.022764 4.403925 5.955886 4.710433 6.612454 0.000000 8.561694 9.151841 2.012387 3.708485 5.535137 5.514400 5.721548 4.326217 6.343060 5.815870 6.701008 3.230195 7.865978 1.091026 2.154270 3.182982 2.883281 4.390426 4.175265 4.804228 6.037496 6.936126 6.104149 7.789962 7.057479 7.847813 5.917407 4.293258 7.376300 6.425943 6.170946 5.589314 6.910097 5.550589 6.655529 1.772742 0.000000 6.210741 6.516393 2.455954 3.235837 2.647603 4.856118 4.132990 3.354718 5.842767 5.687496 4.597841 2.747515 5.462506 2.766729 2.159255 1.082061 3.401895 2.142406 3.866624 3.396886 2.728861 3.563408 2.974699 4.400400 3.934857 4.560182 4.247623 3.275458 6.740456 5.625621 6.257164 5.378832 6.631224 6.050334 4.615161 3.610809 3.408622 0.000000 9.454133 10.532452 4.107705 4.536395 5.244408 7.373422 7.227718 6.189747 8.537718 7.398136 8.262610 4.780332 9.174473 2.696645 2.156094 3.395530 1.085144 3.857503 2.151655 3.403752 6.072101 7.297905 6.027443 8.321315 7.236098 8.299340 7.011846 6.450206 9.463634 8.722015 8.535568 6.775697 8.433873 7.307238 8.471802 2.621156 2.873256 4.301654 0.000000 10.091595 11.090820 5.849750 6.032322 4.521742 8.965302 8.442214 7.660529 10.198114 9.145662 9.237258 6.362108 9.920785 4.656071 3.401183 3.869171 2.148920 3.379465 1.084364 2.148130 5.628048 6.862351 5.792829 8.033512 7.145806 8.162046 8.108032 7.876185 11.084972 10.251561 10.389281 8.430060 10.127049 9.272041 9.473727 4.813022 4.945381 4.950974 2.475825 0.000000 9.061498 9.718387 6.126237 6.248843 2.587094 8.818859 7.933832 7.431632 10.000911 9.305886 8.368439 6.445659 8.832095 5.401142 3.888628 3.401576 3.412112 2.143310 2.169877 1.083477 3.778342 4.864691 4.266488 6.088472 5.624690 6.413697 7.623387 7.536725 10.826540 9.864180 10.417923 8.648969 10.212176 9.676150 8.564556 5.867125 5.869806 4.278822 4.309834 2.498157 0.000000 6.877133 6.092087 6.293711 6.746556 2.564784 7.563389 6.349589 6.295753 8.236535 8.704812 5.855143 6.340107 6.029004 6.686611 5.742221 4.362470 6.512035 3.829385 6.154480 4.899377 2.142317 1.083900 3.399916 2.166775 3.872673 3.410547 6.483536 5.964072 8.902557 7.647151 8.942789 8.486762 9.394847 9.333583 5.672592 7.537869 7.168568 3.960429 7.581469 7.030349 4.954616 0.000000 5.255878 6.456533 4.668021 3.739454 2.693621 5.845727 4.670691 4.775805 7.148151 6.312094 5.093546 4.145539 5.328910 4.725078 3.782741 2.907888 4.359387 2.678568 4.224199 3.452824 2.155304 3.406073 1.082988 3.876713 2.156696 3.405876 4.118499 5.221775 7.739135 7.144369 7.814950 5.628291 7.007558 6.997680 5.629630 5.009402 5.688515 2.993100 5.267041 5.070200 3.879597 4.289288 0.000000 5.409802 4.154500 7.223262 7.226420 4.512802 7.253116 5.875211 6.375416 7.765420 8.451780 4.930366 6.857952 4.602144 7.966082 7.287685 5.933029 8.247096 5.679634 8.058282 6.858127 3.386983 2.146564 3.878250 1.084528 3.395849 2.154112 6.012340 6.141424 8.156454 7.144617 8.672889 8.343069 8.882419 9.269951 4.836373 8.690716 8.598257 5.255665 9.283476 8.984964 6.969189 2.492959 4.961224 0.000000 3.104016 4.679913 5.840127 4.526886 4.573633 5.424777 3.989648 4.863549 6.588791 5.944006 3.990223 4.880322 3.638585 6.386375 5.846906 4.941777 6.657386 4.958734 6.680954 5.894184 3.384129 3.872794 2.142708 3.395114 1.083853 2.153503 3.314444 5.407776 6.859550 6.593751 7.491892 5.393506 6.292757 6.896851 4.779689 6.595550 7.387302 4.551521 7.490737 7.531216 6.235564 4.956461 2.474206 4.294909 0.000000 3.228876 3.109876 7.030683 6.300615 5.251875 6.221215 4.723543 5.714333 6.933522 7.153905 3.890080 6.232084 3.103044 7.842402 7.330404 6.158192 8.306008 6.103899 8.266954 7.241544 3.865701 3.401617 3.403118 2.153650 2.153990 1.083092 4.539891 5.879081 7.099651 6.598752 7.954805 6.935769 7.384010 8.131488 4.328740 8.298456 8.691042 5.492296 9.247147 9.187180 7.468695 4.308355 4.300208 2.483983 2.483909 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:3.6282,-.6415,1.7226;4.3712,-1.6593,-.9248;-1.5977,2.432,-.9602;-.8705,2.1852,1.1643;-2.8763,-2.4338,-.5276;1.9081,2.874,-.2108;1.8097,1.3931,.099;.6836,2.0795,-.6714;2.8435,3.3507,-1.3057;1.7955,3.8415,.9503;2.6352,.3916,-.5979;-.6378,2.2311,-.0269;3.4227,-.5048,-.0089;-2.9659,2.5214,-.5047;-3.5769,1.1692,-.21;-2.9117,-.0144,-.5167;-4.85,1.1158,.3695;-3.5069,-1.2382,-.2146;-5.4445,-.1146,.6366;-4.773,-1.305,.3537;-1.5317,-2.5939,-.2204;-.7767,-3.3705,-1.0962;-.9656,-2.065,.9401;.5629,-3.6231,-.8037;.3765,-2.3193,1.2154;1.1449,-3.0978,.3498;1.568,1.1707,1.1319;.634,1.8879,-1.7361;3.8614,3.4461,-.914;2.8725,2.6751,-2.1625;2.527,4.3352,-1.6641;1.1546,3.4652,1.7472;2.7903,4.0244,1.3686;1.3929,4.8009,.6088;2.6139,.3799,-1.682;-3.019,3.1675,.3735;-3.4903,3.0086,-1.328;-1.9305,-.0013,-.9727;-5.371,2.0357,.6142;-6.4313,-.1515,1.0846;-5.2113,-2.271,.5742;-1.2446,-3.7669,-1.99;-1.5621,-1.4622,1.6136;1.1531,-4.2263,-1.485;.8202,-1.9054,2.1135;2.1873,-3.2916,.571; 0.2325709 0.1342868 0.0955365 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= 1.04D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 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= 718 718 718 718 718 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71370505965 -1958.71370505963 0.000000000025 -1958.71370506 2 1.952062677313e+03 -9.862151169064e+03 3.322901250189e+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 4.7239 262.46 0.0278 0.000 99 105 0.12243 100 105 -0.11097 102 103 -0.37104 102 104 0.55630 -1958.54010440 2 Singlet-A 4.9158 252.21 0.0245 0.000 102 103 0.57445 102 104 0.38172 3 Singlet-A 4.9821 248.86 0.1863 0.000 102 103 -0.11570 102 105 0.66835 102 106 0.12300 4 Singlet-A 5.1139 242.45 0.0128 0.000 98 105 -0.19880 99 104 0.12366 99 109 -0.16123 100 103 -0.10593 100 104 0.15175 100 105 0.13149 102 107 0.55722 5 Singlet-A 5.1509 240.71 0.0009 0.000 101 103 0.19635 101 105 -0.23286 101 106 0.53509 102 106 0.30759 6 Singlet-A 5.2493 236.19 0.0160 0.000 101 103 -0.13078 101 105 0.11242 101 106 -0.23702 102 105 -0.12420 102 106 0.60056 7 Singlet-A 5.3584 231.38 0.1133 0.000 101 103 0.59627 101 106 -0.20671 101 108 0.22039 102 107 0.10676 8 Singlet-A 5.4249 228.55 0.0405 0.000 100 103 -0.17110 100 104 0.11774 101 104 0.41292 102 107 -0.16467 102 108 0.44933 9 Singlet-A 5.4408 227.88 0.0679 0.000 101 104 -0.40991 102 107 0.14901 102 108 0.47956 102 109 -0.12102 10 Singlet-A 5.4877 225.93 0.0249 0.000 99 104 0.17970 100 103 -0.15037 100 104 0.29317 100 105 0.13620 101 103 0.11642 101 104 -0.32737 101 105 0.10401 101 107 -0.11349 102 107 -0.18834 102 109 0.37529 PT62336.500S 2023-05-12T09:41:15.000 -101.57262 -101.57133 -19.17728 -19.16815 -19.12195 -10.31417 -10.28735 -10.24156 -10.24051 -10.23538 -10.20780 -10.20096 -10.19908 -10.19609 -10.19496 -10.18146 -10.17824 -10.17820 -10.17756 -10.17620 -10.17616 -10.17555 -10.17553 -10.17128 -10.16206 -10.15857 -9.48721 -9.48582 -7.25197 -7.25067 -7.24190 -7.24162 -7.24041 -7.24026 -1.11750 -1.08482 -1.03215 -0.92342 -0.89291 -0.87229 -0.85739 -0.84330 -0.79178 -0.77309 -0.76565 -0.75353 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64037 -0.61868 -0.60958 -0.58979 -0.58272 -0.56207 -0.55494 -0.54912 -0.51944 -0.51256 -0.50062 -0.49213 -0.48835 -0.47961 -0.47884 -0.47621 -0.46957 -0.45245 -0.44660 -0.44203 -0.43742 -0.43593 -0.42811 -0.41977 -0.41133 -0.41059 -0.40404 -0.40303 -0.39895 -0.38668 -0.38000 -0.37928 -0.37390 -0.36685 -0.36089 -0.35971 -0.35445 -0.34808 -0.34620 -0.33762 -0.33188 -0.32378 -0.32151 -0.31967 -0.29998 -0.28886 -0.26696 -0.25978 -0.25517 -0.24653 -0.22955 -0.02920 -0.02701 -0.02245 -0.01878 -0.01090 -0.00823 -0.00448 0.00360 0.01321 0.01473 0.01775 0.02071 0.02719 0.02996 0.03765 0.03852 0.04133 0.04442 0.04632 0.05106 0.05405 0.05936 0.06057 0.06553 0.06749 0.06871 0.07173 0.07595 0.08256 0.08433 0.08775 0.08993 0.09244 0.09741 0.10157 0.10342 0.10459 0.11024 0.11301 0.11338 0.11819 0.11981 0.12325 0.12508 0.12667 0.12911 0.13133 0.13218 0.13462 0.13724 0.14007 0.14513 0.14608 0.14954 0.15070 0.15357 0.15557 0.16001 0.16021 0.16284 0.16565 0.16754 0.17100 0.17373 0.17632 0.17712 0.18308 0.18534 0.18960 0.19284 0.19369 0.19736 0.19782 0.20166 0.20413 0.20586 0.20694 0.20932 0.21318 0.21565 0.21860 0.22006 0.22129 0.22347 0.22765 0.22973 0.23001 0.23435 0.23568 0.23705 0.23821 0.23929 0.24413 0.24560 0.24699 0.24935 0.25225 0.25677 0.25926 0.26022 0.26155 0.26477 0.26683 0.26822 0.27085 0.27548 0.27847 0.27880 0.28055 0.28327 0.28466 0.29012 0.29045 0.29238 0.29767 0.29876 0.30090 0.30386 0.30645 0.30927 0.31307 0.31490 0.31932 0.32319 0.32630 0.33005 0.33164 0.33477 0.33999 0.34252 0.34622 0.35358 0.35668 0.35853 0.36428 0.36556 0.36875 0.37096 0.37373 0.38251 0.38457 0.38607 0.39036 0.39273 0.39934 0.40486 0.40902 0.41332 0.42073 0.42322 0.44125 0.44800 0.45115 0.46079 0.46462 0.47119 0.47320 0.47906 0.48317 0.48885 0.49521 0.49933 0.50843 0.51233 0.51763 0.52200 0.52311 0.53373 0.53594 0.54407 0.54988 0.55309 0.55600 0.56215 0.57089 0.57473 0.57832 0.58173 0.58256 0.58835 0.59781 0.59867 0.60216 0.60671 0.61217 0.61932 0.62252 0.62786 0.63057 0.63960 0.64233 0.64960 0.65455 0.65586 0.66290 0.66412 0.67265 0.67289 0.67833 0.68458 0.68658 0.69424 0.69563 0.69705 0.70268 0.70458 0.70729 0.71120 0.71657 0.71939 0.72292 0.72531 0.72948 0.73184 0.74019 0.74793 0.74853 0.75357 0.75572 0.75873 0.76334 0.76612 0.77081 0.77302 0.78172 0.78445 0.78813 0.79162 0.79840 0.80623 0.80958 0.81585 0.81913 0.82526 0.82825 0.83359 0.84263 0.84612 0.85051 0.85649 0.86168 0.86486 0.87334 0.88067 0.88896 0.89480 0.89550 0.90557 0.90650 0.91023 0.92465 0.92982 0.93780 0.93948 0.94429 0.95089 0.96269 0.96354 0.96671 0.97412 0.98411 0.98557 0.99470 0.99610 1.01681 1.01972 1.02466 1.03276 1.03676 1.04203 1.04556 1.05450 1.05549 1.06957 1.08333 1.08447 1.08677 1.09256 1.10169 1.10726 1.10900 1.12157 1.13183 1.13435 1.14970 1.15102 1.15462 1.16786 1.18300 1.18836 1.20410 1.21364 1.21601 1.23190 1.23828 1.26056 1.28194 1.28547 1.30747 1.30880 1.31529 1.31702 1.33325 1.34463 1.35258 1.35669 1.37025 1.37893 1.39894 1.41459 1.42262 1.42280 1.43912 1.44665 1.46412 1.47128 1.47870 1.48296 1.48564 1.49961 1.50918 1.52047 1.52493 1.52525 1.53642 1.54435 1.54804 1.55645 1.56410 1.56793 1.57215 1.58664 1.58885 1.59113 1.59883 1.60247 1.61367 1.61648 1.62763 1.64156 1.64645 1.64807 1.66403 1.66783 1.67277 1.67695 1.67861 1.68826 1.69152 1.70026 1.70648 1.71229 1.72504 1.72700 1.73734 1.73988 1.74788 1.75747 1.76322 1.76626 1.77203 1.77604 1.79466 1.80059 1.80999 1.81553 1.82018 1.83467 1.84424 1.85570 1.86333 1.86813 1.88096 1.88675 1.90046 1.91238 1.91410 1.91735 1.92453 1.93186 1.93652 1.94246 1.94663 1.95715 1.96167 1.97121 1.97738 1.98692 1.99109 1.99630 2.00488 2.01100 2.01944 2.02212 2.02749 2.03410 2.04057 2.04628 2.05526 2.07726 2.08241 2.09520 2.09712 2.10427 2.11753 2.13057 2.14272 2.16046 2.16355 2.17674 2.19475 2.20398 2.23812 2.24019 2.24468 2.26160 2.27324 2.28359 2.28483 2.30383 2.31611 2.32929 2.34319 2.34735 2.35194 2.35974 2.36838 2.39070 2.40530 2.41305 2.41886 2.42796 2.44481 2.45706 2.47140 2.48242 2.49108 2.49710 2.50945 2.51836 2.52492 2.53032 2.53943 2.54897 2.55357 2.56556 2.57945 2.61567 2.62084 2.62644 2.63689 2.64592 2.65666 2.66644 2.66942 2.67178 2.67898 2.68223 2.71076 2.71792 2.72271 2.72714 2.73806 2.74369 2.75081 2.75906 2.76454 2.77349 2.77565 2.78282 2.79068 2.80725 2.80881 2.80958 2.81610 2.82039 2.83691 2.84231 2.84703 2.85095 2.86684 2.86879 2.87688 2.88931 2.89048 2.90368 2.92138 2.92561 2.94017 2.94162 2.95142 2.95747 2.97475 2.98364 2.99547 3.00953 3.01537 3.03170 3.05995 3.06667 3.07648 3.09431 3.10881 3.11799 3.11879 3.12223 3.15638 3.15844 3.17474 3.18288 3.19388 3.20616 3.21716 3.23113 3.25425 3.28024 3.28425 3.30833 3.35647 3.37268 3.38314 3.38670 3.40230 3.41961 3.46170 3.48054 3.53302 3.55076 3.56269 3.58385 3.61319 3.62429 3.64503 3.65477 3.66516 3.69652 3.70821 3.73647 3.79020 3.80426 3.82838 3.84066 3.84829 3.85864 3.94918 3.99773 4.00888 4.04119 4.04552 4.11056 4.13626 4.14464 4.16322 4.18073 4.18841 4.22731 4.24747 4.31251 4.32044 4.53712 4.55605 4.84659 4.85570 5.10586 5.13894 5.16200 5.28807 5.42062 5.44170 5.67122 5.87847 5.89993 9.78766 9.80913 23.54107 23.59737 23.63079 23.80138 23.84164 23.87571 23.88848 23.95129 23.96576 23.96908 23.97325 23.98182 23.99472 24.01033 24.07892 24.08136 24.09781 24.10639 24.19101 24.19450 24.20112 25.93698 25.98112 26.00315 26.11545 26.61587 26.71837 49.93418 49.98681 50.03072 215.78401 215.80799 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 0.067486 0.231338 0.055060 -0.269061 -0.024679 0.469814 0.645267 -0.082447 -0.511304 -0.563729 -1.337231 -0.861718 0.199970 -0.052568 0.430116 0.705083 -0.353688 -0.926418 -0.165345 -0.225288 -0.703609 -0.106137 0.344518 -0.500294 0.011583 0.079660 0.187162 0.196060 0.161616 0.150384 0.166540 0.161189 0.161185 0.160152 0.198730 0.214725 0.214352 0.176277 0.155234 0.164414 0.159729 0.158855 0.175358 0.163095 0.169349 0.149214 -0.00000 -0.4127 4.0918 -2.3622 4.7427 -160.4907 -161.2888 -166.7930 -2.3359 -6.0740 -3.1550 2.3668 1.5687 -3.9355 -2.3359 -6.0740 -3.1550 -105.8717 64.5921 -6.7208 14.9987 58.7753 22.5203 23.9529 -8.9049 -27.2481 8.2775 -8570.5534 -5052.8268 -990.2321 -103.8085 -214.0883 -130.7783 73.2146 32.2393 4.1776 -2182.4883 -1668.0536 -1012.9242 -31.9177 -12.6722 -7.9514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-05-12T00:00:00.000 0 Electronic spectrum Permethrin CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7137051 RMSD=3.224e-10 PG=C01 [X(C21H20Cl2O3)] 0 3.647804437 0.2562259008 -1.5797193165 0 4.4988481148 0.7221465693 1.1871935948 0 -2.0728934544 -2.2572910162 0.6360720118 0 -1.2725396292 -1.8193900731 -1.4305312058 0 -2.5056984048 2.7634725419 0.956331504 0 1.3226983605 -3.168191363 -0.1930994214 0 1.4810467116 -1.662499815 -0.2734619185 0 0.2405109452 -2.2566663625 0.3904329881 0 2.1426550925 -3.9561905862 0.8109004568 0 1.0720625722 -3.9162014976 -1.48710401 0 2.4492968573 -0.9320292335 0.5626750859 0 -1.0745739666 -2.0832474138 -0.2616600133 0 3.3879348005 -0.1034695781 0.1121247285 0 -3.427322458 -2.043915579 0.1805336746 0 -3.7961092105 -0.5791122525 0.0986423196 0 -2.9474997001 0.4147192735 0.5777977611 0 -5.0303636632 -0.2240315577 -0.4582109104 0 -3.3221911562 1.7530818871 0.4689707539 0 -5.4039394628 1.1151992976 -0.5314340901 0 -4.5474764531 2.1181961978 -0.0748922958 0 -1.1474905931 2.7380996594 0.668977986 0 -0.2901871842 3.2344075717 1.6480950069 0 -0.655526481 2.3023109716 -0.5619051305 0 1.0784180822 3.2978046397 1.3893424907 0 0.7153609694 2.3643074713 -0.8034517555 0 1.5864502296 2.8617353138 0.1657803583 0 1.3008184684 -1.2491332015 -1.2589705896 0 0.2026597605 -2.222387333 1.4721797742 0 3.1375391104 -4.1623083385 0.4030082157 0 2.2679137553 -3.432396488 1.7602853662 0 1.6579967191 -4.9154563484 1.0172859942 0 0.5195077026 -3.3209656794 -2.2136097568 0 2.0299828629 -4.1996318572 -1.9343794823 0 0.5070290811 -4.8339660983 -1.2931198074 0 2.408739049 -1.0807154555 1.6359858145 0 -3.5709264232 -2.5316551133 -0.7853609289 0 -4.0424484232 -2.5539568629 0.9233764544 0 -1.991717123 0.1670308215 1.0205001307 0 -5.6936877073 -0.994873704 -0.8368139449 0 -6.3613567836 1.3859034576 -0.9626134972 0 -4.8125425666 3.1665229793 -0.1432491648 0 -0.7023237549 3.5647861774 2.5945790751 0 -1.3315095236 1.9178332249 -1.3156211554 0 1.7479906607 3.6825686407 2.150808228 0 1.1008481025 2.0216168327 -1.7567090764 0 2.6507909528 2.9074125821 -0.0296172453 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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6478,.2562,-1.5797;4.4988,.7221,1.1872;-2.0729,-2.2573,.6361;-1.2725,-1.8194,-1.4305;-2.5057,2.7635,.9563;1.3227,-3.1682,-.1931;1.481,-1.6625,-.2735;.2405,-2.2567,.3904;2.1427,-3.9562,.8109;1.0721,-3.9162,-1.4871;2.4493,-.932,.5627;-1.0746,-2.0832,-.2617;3.3879,-.1035,.1121;-3.4273,-2.0439,.1805;-3.7961,-.5791,.0986;-2.9475,.4147,.5778;-5.0304,-.224,-.4582;-3.3222,1.7531,.469;-5.4039,1.1152,-.5314;-4.5475,2.1182,-.0749;-1.1475,2.7381,.669;-.2902,3.2344,1.6481;-.6555,2.3023,-.5619;1.0784,3.2978,1.3893;.7154,2.3643,-.8035;1.5864,2.8617,.1658;1.3008,-1.2491,-1.259;.2027,-2.2224,1.4722;3.1375,-4.1623,.403;2.2679,-3.4324,1.7603;1.658,-4.9155,1.0173;.5195,-3.321,-2.2136;2.03,-4.1996,-1.9344;.507,-4.834,-1.2931;2.4087,-1.0807,1.636;-3.5709,-2.5317,-.7854;-4.0424,-2.554,.9234;-1.9917,.167,1.0205;-5.6937,-.9949,-.8368;-6.3614,1.3859,-.9626;-4.8125,3.1665,-.1432;-.7023,3.5648,2.5946;-1.3315,1.9178,-1.3156;1.748,3.6826,2.1508;1.1008,2.0216,-1.7567;2.6508,2.9074,-.0296; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF6 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Permethrin CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1210 A 1210 1762 1366 102 102 2628.5315844777 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 -0.0556698907 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932092 0.000000 6.629772 7.236613 0.000000 5.342305 6.827943 2.259020 0.000000 7.112203 7.299588 5.049550 5.312290 0.000000 4.365257 5.208442 3.612106 3.175809 7.152793 0.000000 3.175320 4.114265 3.716385 2.990930 6.082414 1.516126 0.000000 4.669666 5.257527 2.326409 2.407580 5.750104 1.530529 1.527324 0.000000 5.071981 5.251674 4.548371 4.610150 8.172038 1.517000 2.621943 2.585213 0.000000 4.904302 6.356807 4.141329 3.145946 7.961708 1.515515 2.592174 2.640205 2.535467 0.000000 2.727311 2.706840 4.712951 4.314203 6.193842 2.615500 1.473167 2.581292 3.049786 3.873455 0.000000 5.432428 6.405657 1.353830 1.214525 5.198299 2.632246 2.590051 1.478089 3.874128 3.077252 3.797696 0.000000 1.749071 1.752582 5.893565 5.200403 6.608098 3.708218 2.493085 3.823609 4.108828 4.738958 1.330619 4.896245 0.000000 7.645035 8.455096 1.444826 2.699821 4.956030 4.895538 4.944055 3.679989 5.922737 5.150819 5.993077 2.394266 7.086448 0.000000 7.676362 8.466672 2.464668 3.200791 3.684245 5.743747 5.400052 4.381054 6.868835 6.111453 6.272557 3.130335 7.199785 1.512732 0.000000 6.941040 7.477564 2.812111 3.439494 2.419735 5.627266 4.965028 4.163510 6.713335 6.259199 5.562317 3.233014 6.373625 2.536323 1.391916 0.000000 8.763506 9.716403 3.752097 4.196644 4.159332 7.007122 6.670966 5.712611 8.184855 7.206271 7.582136 4.375339 8.438458 2.507930 1.399840 2.412393 0.000000 7.417449 7.921321 4.203779 4.535607 1.387469 6.799431 5.940412 5.364429 7.910579 7.434815 6.366214 4.505888 6.971364 3.809388 2.408500 1.394077 2.772453 0.000000 9.152639 10.058498 4.881867 5.146713 3.651034 7.981827 7.428674 6.639212 9.190862 8.256325 8.189111 5.389457 8.899235 3.793932 2.419257 2.784809 1.392286 2.396118 0.000000 8.537802 9.240011 5.076802 5.297882 2.376691 7.900558 7.118721 6.502367 9.079684 8.365854 7.659321 5.454178 8.242665 4.317773 2.805377 2.426471 2.422012 1.389395 1.395694 0.000000 5.849033 6.017787 5.080490 5.019391 1.388504 6.459821 5.211783 5.191515 7.460477 7.338585 5.139847 4.910885 5.380956 5.320139 4.283031 2.940483 5.012133 2.395743 4.710855 3.535184 0.000000 5.898824 5.427591 5.861824 5.998652 2.368292 6.854536 5.550617 5.658202 7.637036 7.925680 5.103147 5.704374 5.198962 6.313165 5.406961 4.019638 6.234308 3.574592 5.949105 4.726428 1.392825 0.000000 4.872481 5.667790 4.922809 4.257186 2.437386 5.828875 4.513078 4.742795 6.991656 6.520004 4.622290 4.415753 4.753070 5.208047 4.313025 3.180419 5.052956 2.911264 4.894649 3.926621 1.395354 2.426186 0.000000 4.966717 4.286516 6.430962 6.297966 3.649507 6.661299 5.247061 5.705441 7.354430 7.766329 4.522630 6.026351 4.305092 7.092030 6.360614 5.017848 7.289307 4.753800 7.104513 5.931791 2.405590 1.394293 2.793732 0.000000 3.694025 4.579753 5.586212 4.674217 3.692072 5.599101 4.133079 4.796274 6.677724 6.327670 3.967200 4.824743 3.751114 6.128824 5.461763 4.373247 6.311263 4.277205 6.251408 5.318724 2.403744 2.788957 1.393385 2.410721 0.000000 3.752949 3.755421 6.310024 5.712702 4.168970 6.046352 4.546729 5.297174 6.870928 6.995502 3.910841 5.631750 3.469966 7.014524 6.388731 5.168592 7.327588 5.041408 7.238926 6.183513 2.782611 2.420312 2.422590 1.394761 1.394863 0.000000 2.806658 4.482974 3.998687 2.641363 5.958031 2.195301 1.083781 2.204520 3.510159 2.686564 2.176683 2.707926 2.747454 5.005913 5.317021 4.918367 6.463429 5.776789 7.146549 6.851533 5.060556 5.575345 4.114115 5.266656 3.688795 4.360131 0.000000 5.227488 5.216199 2.424549 3.280907 5.697377 2.218600 2.234952 1.082951 2.684576 3.518839 2.745833 2.157982 4.060239 3.857068 4.536200 4.204492 5.924894 5.406973 6.825534 6.617998 5.203313 5.481830 5.034568 5.589842 5.145788 5.428615 3.100380 0.000000 4.869807 5.130888 5.552659 5.319768 8.950907 2.153430 3.074186 3.467622 1.094831 2.810567 3.306641 4.744067 4.076945 6.901774 7.810724 7.616261 9.108587 8.759241 10.083756 9.936427 8.126983 8.246875 7.557096 7.801674 7.065353 7.197176 3.823912 3.676947 0.000000 5.163881 4.750340 4.635443 5.031691 7.862729 2.186081 2.808527 2.714627 1.091504 3.494233 2.778310 4.132879 3.879773 6.071179 6.904684 6.587800 8.275275 7.733431 9.208145 8.979226 7.136593 7.141621 6.842948 6.844568 6.525714 6.528624 3.849392 2.410892 1.769526 0.000000 6.119646 6.315210 4.596815 4.915840 8.735332 2.151835 3.504150 3.077560 1.094385 2.759311 4.086627 4.138122 5.192997 5.899693 7.028162 7.057940 8.301851 8.341003 9.414791 9.443147 8.158983 8.403191 7.742248 8.242087 7.562976 7.823995 4.330225 3.094762 1.770202 1.767346 0.000000 4.794200 6.614179 3.996578 2.465639 7.498052 2.179660 2.727497 2.826944 3.490814 1.089694 4.139911 2.807695 4.897877 4.789598 5.611490 5.810976 6.593444 6.906580 7.589236 7.735174 6.913788 7.651228 5.977464 7.556571 5.860822 6.710116 2.411280 3.859056 3.795871 4.342946 3.778524 0.000000 4.753714 6.329567 5.216656 4.101959 8.798491 2.143870 3.081723 3.518818 2.758355 1.094532 4.133804 4.112827 4.776061 6.237159 7.154348 7.237306 8.236077 8.358030 9.245479 9.307825 8.062625 8.572179 7.167350 8.256159 6.789148 7.380400 3.113407 4.342033 2.586785 3.780980 3.059920 1.769621 0.000000 5.988043 7.277153 4.125171 3.503343 8.476888 2.156425 3.470823 3.089960 2.805827 1.095073 4.737245 3.336440 5.714186 5.043328 6.209491 6.556127 7.253364 7.820300 8.420943 8.681282 7.995214 8.624671 7.267232 8.581829 7.217917 7.906792 3.671824 3.815739 3.201181 3.793204 2.582507 1.771053 1.770023 0.000000 3.696411 2.796477 4.740167 4.847781 6.276257 2.980368 2.201154 2.763236 3.003319 4.424972 1.084319 4.091406 2.058151 6.091446 6.412111 5.660864 7.775591 6.498915 8.399863 7.845322 5.307092 5.089660 5.066095 4.582797 4.548249 4.287258 3.104291 2.489384 3.398176 2.359171 3.956216 4.838109 4.755902 5.126700 0.000000 7.779033 8.921853 2.083231 2.491214 5.675084 4.970263 5.151689 3.998145 6.101013 4.895586 6.373311 2.589808 7.424777 1.091542 2.155132 3.305750 2.749929 4.471486 4.089494 4.804116 5.979838 7.066289 5.649488 7.767132 6.507153 7.522756 5.059947 4.408184 7.005338 6.433017 6.022764 4.403925 5.955886 4.710433 6.612454 0.000000 8.561694 9.151841 2.012387 3.708485 5.535137 5.514400 5.721548 4.326217 6.343060 5.815870 6.701008 3.230195 7.865978 1.091026 2.154270 3.182982 2.883281 4.390426 4.175265 4.804228 6.037496 6.936126 6.104149 7.789962 7.057479 7.847813 5.917407 4.293258 7.376300 6.425943 6.170946 5.589314 6.910097 5.550589 6.655529 1.772742 0.000000 6.210741 6.516393 2.455954 3.235837 2.647603 4.856118 4.132990 3.354718 5.842767 5.687496 4.597841 2.747515 5.462506 2.766729 2.159255 1.082061 3.401895 2.142406 3.866624 3.396886 2.728861 3.563408 2.974699 4.400400 3.934857 4.560182 4.247623 3.275458 6.740456 5.625621 6.257164 5.378832 6.631224 6.050334 4.615161 3.610809 3.408622 0.000000 9.454133 10.532452 4.107705 4.536395 5.244408 7.373422 7.227718 6.189747 8.537718 7.398136 8.262610 4.780332 9.174473 2.696645 2.156094 3.395530 1.085144 3.857503 2.151655 3.403752 6.072101 7.297905 6.027443 8.321315 7.236098 8.299340 7.011846 6.450206 9.463634 8.722015 8.535568 6.775697 8.433873 7.307238 8.471802 2.621156 2.873256 4.301654 0.000000 10.091595 11.090820 5.849750 6.032322 4.521742 8.965302 8.442214 7.660529 10.198114 9.145662 9.237258 6.362108 9.920785 4.656071 3.401183 3.869171 2.148920 3.379465 1.084364 2.148130 5.628048 6.862351 5.792829 8.033512 7.145806 8.162046 8.108032 7.876185 11.084972 10.251561 10.389281 8.430060 10.127049 9.272041 9.473727 4.813022 4.945381 4.950974 2.475825 0.000000 9.061498 9.718387 6.126237 6.248843 2.587094 8.818859 7.933832 7.431632 10.000911 9.305886 8.368439 6.445659 8.832095 5.401142 3.888628 3.401576 3.412112 2.143310 2.169877 1.083477 3.778342 4.864691 4.266488 6.088472 5.624690 6.413697 7.623387 7.536725 10.826540 9.864180 10.417923 8.648969 10.212176 9.676150 8.564556 5.867125 5.869806 4.278822 4.309834 2.498157 0.000000 6.877133 6.092087 6.293711 6.746556 2.564784 7.563389 6.349589 6.295753 8.236535 8.704812 5.855143 6.340107 6.029004 6.686611 5.742221 4.362470 6.512035 3.829385 6.154480 4.899377 2.142317 1.083900 3.399916 2.166775 3.872673 3.410547 6.483536 5.964072 8.902557 7.647151 8.942789 8.486762 9.394847 9.333583 5.672592 7.537869 7.168568 3.960429 7.581469 7.030349 4.954616 0.000000 5.255878 6.456533 4.668021 3.739454 2.693621 5.845727 4.670691 4.775805 7.148151 6.312094 5.093546 4.145539 5.328910 4.725078 3.782741 2.907888 4.359387 2.678568 4.224199 3.452824 2.155304 3.406073 1.082988 3.876713 2.156696 3.405876 4.118499 5.221775 7.739135 7.144369 7.814950 5.628291 7.007558 6.997680 5.629630 5.009402 5.688515 2.993100 5.267041 5.070200 3.879597 4.289288 0.000000 5.409802 4.154500 7.223262 7.226420 4.512802 7.253116 5.875211 6.375416 7.765420 8.451780 4.930366 6.857952 4.602144 7.966082 7.287685 5.933029 8.247096 5.679634 8.058282 6.858127 3.386983 2.146564 3.878250 1.084528 3.395849 2.154112 6.012340 6.141424 8.156454 7.144617 8.672889 8.343069 8.882419 9.269951 4.836373 8.690716 8.598257 5.255665 9.283476 8.984964 6.969189 2.492959 4.961224 0.000000 3.104016 4.679913 5.840127 4.526886 4.573633 5.424777 3.989648 4.863549 6.588791 5.944006 3.990223 4.880322 3.638585 6.386375 5.846906 4.941777 6.657386 4.958734 6.680954 5.894184 3.384129 3.872794 2.142708 3.395114 1.083853 2.153503 3.314444 5.407776 6.859550 6.593751 7.491892 5.393506 6.292757 6.896851 4.779689 6.595550 7.387302 4.551521 7.490737 7.531216 6.235564 4.956461 2.474206 4.294909 0.000000 3.228876 3.109876 7.030683 6.300615 5.251875 6.221215 4.723543 5.714333 6.933522 7.153905 3.890080 6.232084 3.103044 7.842402 7.330404 6.158192 8.306008 6.103899 8.266954 7.241544 3.865701 3.401617 3.403118 2.153650 2.153990 1.083092 4.539891 5.879081 7.099651 6.598752 7.954805 6.935769 7.384010 8.131488 4.328740 8.298456 8.691042 5.492296 9.247147 9.187180 7.468695 4.308355 4.300208 2.483983 2.483909 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:3.6282,-.6415,1.7226;4.3712,-1.6593,-.9248;-1.5977,2.432,-.9602;-.8705,2.1852,1.1643;-2.8763,-2.4338,-.5276;1.9081,2.874,-.2108;1.8097,1.3931,.099;.6836,2.0795,-.6714;2.8435,3.3507,-1.3057;1.7955,3.8415,.9503;2.6352,.3916,-.5979;-.6378,2.2311,-.0269;3.4227,-.5048,-.0089;-2.9659,2.5214,-.5047;-3.5769,1.1692,-.21;-2.9117,-.0144,-.5167;-4.85,1.1158,.3695;-3.5069,-1.2382,-.2146;-5.4445,-.1146,.6366;-4.773,-1.305,.3537;-1.5317,-2.5939,-.2204;-.7767,-3.3705,-1.0962;-.9656,-2.065,.9401;.5629,-3.6231,-.8037;.3765,-2.3193,1.2154;1.1449,-3.0978,.3498;1.568,1.1707,1.1319;.634,1.8879,-1.7361;3.8614,3.4461,-.914;2.8725,2.6751,-2.1625;2.527,4.3352,-1.6641;1.1546,3.4652,1.7472;2.7903,4.0244,1.3686;1.3929,4.8009,.6088;2.6139,.3799,-1.682;-3.019,3.1675,.3735;-3.4903,3.0086,-1.328;-1.9305,-.0013,-.9727;-5.371,2.0357,.6142;-6.4313,-.1515,1.0846;-5.2113,-2.271,.5742;-1.2446,-3.7669,-1.99;-1.5621,-1.4622,1.6136;1.1531,-4.2263,-1.485;.8202,-1.9054,2.1135;2.1873,-3.2916,.571; 0.2325709 0.1342868 0.0955365 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= 1.06D-06 NBF= 1210 NBsUse= 1206 1.00D-06 EigRej= 9.19D-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 -1958.71931521424 -1958.79585900322 -0.076543788981 -1958.79551929597 0.000339707249 -1958.79636918447 -0.000849888501 -1958.79640250259 -0.000033318114 -1958.79640721957 -0.000004716980 -1958.79640788422 -0.000000664657 -1958.79640790936 -0.000000025143 -1958.79640791198 -0.000000002611 -1958.79640791247 -0.000000000494 -1958.79640791245 0.000000000015 -1958.79640791233 0.000000000128 -1958.79640791 12 1.951719479139e+03 -9.862297960138e+03 3.323308536584e+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. PT56057.400S 2023-05-12T11:38:07.000 -101.57034 -101.56919 -19.17625 -19.16759 -19.11984 -10.31058 -10.28490 -10.23942 -10.23854 -10.23312 -10.20661 -10.19907 -10.19737 -10.19430 -10.19337 -10.17991 -10.17674 -10.17635 -10.17602 -10.17446 -10.17439 -10.17387 -10.17386 -10.16963 -10.16082 -10.15728 -9.48492 -9.48363 -7.24893 -7.24774 -7.24004 -7.23974 -7.23865 -7.23849 -1.11324 -1.08161 -1.02814 -0.91936 -0.89076 -0.87007 -0.85537 -0.84019 -0.78955 -0.77098 -0.76358 -0.75186 -0.74459 -0.73301 -0.71371 -0.69296 -0.65459 -0.63832 -0.61704 -0.60774 -0.58817 -0.58110 -0.56049 -0.55313 -0.54729 -0.51774 -0.51112 -0.49896 -0.49056 -0.48659 -0.47796 -0.47735 -0.47461 -0.46792 -0.45108 -0.44545 -0.44065 -0.43585 -0.43488 -0.42676 -0.41833 -0.41028 -0.40968 -0.40322 -0.40212 -0.39789 -0.38594 -0.37921 -0.37854 -0.37253 -0.36553 -0.35990 -0.35873 -0.35353 -0.34703 -0.34501 -0.33691 -0.33108 -0.32306 -0.32047 -0.31861 -0.29902 -0.28804 -0.26654 -0.25940 -0.25462 -0.24573 -0.22902 -0.03004 -0.02738 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0.71541 0.71922 0.72440 0.72557 0.72840 0.73150 0.73760 0.74127 0.74232 0.74703 0.74782 0.75463 0.76242 0.76623 0.76749 0.77159 0.77663 0.77969 0.78123 0.78825 0.79263 0.79487 0.79905 0.80545 0.80913 0.81309 0.81788 0.82132 0.82738 0.83218 0.83615 0.84506 0.84899 0.85366 0.85650 0.86064 0.86108 0.86457 0.87142 0.87529 0.87965 0.88280 0.88658 0.89559 0.89892 0.90624 0.91012 0.91633 0.92012 0.92821 0.93195 0.93694 0.94449 0.95113 0.95149 0.96188 0.97142 0.97767 0.98133 0.98297 0.98842 0.99310 0.99985 1.00509 1.01031 1.01305 1.01464 1.01982 1.02259 1.03298 1.04297 1.04661 1.05140 1.05470 1.06085 1.07140 1.07799 1.08153 1.08508 1.09200 1.09215 1.09499 1.10343 1.10681 1.11183 1.11346 1.11725 1.12212 1.12734 1.13052 1.13531 1.13988 1.14397 1.14802 1.15140 1.15692 1.16169 1.16704 1.16855 1.17474 1.17565 1.17705 1.18232 1.18377 1.18822 1.18903 1.19746 1.20100 1.20305 1.20600 1.20941 1.21349 1.21367 1.21856 1.22651 1.23065 1.23127 1.23361 1.23740 1.24207 1.24483 1.24792 1.25083 1.25406 1.25683 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1.91170 1.91537 1.91834 1.92870 1.93695 1.94355 1.94856 1.95399 1.97637 1.97855 1.98813 1.99379 2.00269 2.00912 2.01367 2.01697 2.02050 2.03054 2.03311 2.04390 2.04766 2.05470 2.06462 2.06945 2.07390 2.07965 2.08156 2.08904 2.09195 2.09516 2.10486 2.10825 2.11904 2.12395 2.12732 2.14008 2.15063 2.15356 2.15824 2.16367 2.16923 2.17267 2.18259 2.19249 2.20158 2.20737 2.21586 2.22605 2.22956 2.24284 2.25031 2.25255 2.26364 2.27515 2.28433 2.28924 2.30570 2.31612 2.32056 2.32470 2.33787 2.34618 2.36807 2.37380 2.38908 2.39558 2.40143 2.40643 2.40829 2.41711 2.42200 2.42947 2.43378 2.44690 2.45002 2.45594 2.46303 2.46722 2.48272 2.49505 2.49746 2.50727 2.50758 2.51578 2.53530 2.54110 2.54906 2.56379 2.57745 2.58195 2.60659 2.62366 2.63867 2.65333 2.66027 2.66958 2.68198 2.69068 2.69800 2.71777 2.73796 2.75494 2.76444 2.78016 2.78474 2.79347 2.80236 2.81247 2.81506 2.81865 2.82351 2.82650 2.83055 2.83295 2.84004 2.85355 2.85531 2.86678 2.87040 2.87366 2.87814 2.89315 2.89350 2.90456 2.90970 2.91236 2.91624 2.92392 2.93001 2.93440 2.93745 2.93894 2.94722 2.95391 2.96507 2.96595 2.97024 2.97835 2.98162 2.98744 2.99350 3.00100 3.00549 3.00774 3.01605 3.01934 3.02367 3.03411 3.03525 3.03668 3.04674 3.05184 3.05507 3.06535 3.07484 3.08377 3.08485 3.09498 3.10399 3.10824 3.12082 3.12551 3.12972 3.14805 3.15502 3.16020 3.16396 3.16868 3.16928 3.18560 3.18601 3.19761 3.20331 3.20816 3.21447 3.22434 3.22995 3.23258 3.24693 3.24802 3.25324 3.26135 3.26538 3.26856 3.27819 3.27842 3.28900 3.29077 3.30228 3.30536 3.31657 3.31948 3.32564 3.33471 3.33593 3.34072 3.34493 3.34919 3.36152 3.36630 3.37744 3.38255 3.38827 3.39080 3.40178 3.40643 3.41267 3.41917 3.42775 3.43166 3.43696 3.44251 3.46681 3.47612 3.48818 3.49682 3.50184 3.50758 3.51697 3.52149 3.52784 3.53560 3.54306 3.55211 3.55739 3.56134 3.56970 3.57734 3.58300 3.59136 3.60079 3.60659 3.61041 3.62238 3.62768 3.63510 3.64305 3.65303 3.66107 3.66816 3.67624 3.68424 3.68812 3.68949 3.69179 3.70542 3.71346 3.71847 3.72858 3.73176 3.74603 3.75233 3.76094 3.76703 3.77878 3.78900 3.79373 3.80060 3.80658 3.81460 3.82376 3.82926 3.84571 3.84931 3.85758 3.86443 3.87128 3.88609 3.88940 3.90058 3.90149 3.91957 3.93411 3.94208 3.95541 3.96964 3.99103 4.00220 4.01280 4.02668 4.03967 4.04633 4.05299 4.07015 4.09939 4.11466 4.13675 4.15147 4.16864 4.18301 4.18429 4.19749 4.21178 4.21540 4.22472 4.23520 4.24330 4.24874 4.27710 4.28756 4.29341 4.30658 4.31234 4.32239 4.32977 4.33668 4.33836 4.34693 4.34975 4.35705 4.36068 4.36809 4.37234 4.38249 4.38406 4.39090 4.39636 4.40117 4.40601 4.41153 4.41541 4.43964 4.44197 4.45010 4.47278 4.47908 4.48065 4.49161 4.49275 4.49582 4.51301 4.52046 4.52428 4.53003 4.54459 4.54574 4.55034 4.55561 4.56930 4.57029 4.58056 4.58457 4.59054 4.59473 4.60632 4.61320 4.62425 4.63515 4.64411 4.65218 4.67261 4.67349 4.69034 4.70779 4.72986 4.73276 4.73880 4.76548 4.77188 4.77889 4.78208 4.80557 4.81783 4.83573 4.84694 4.86345 4.88845 4.89328 4.90987 4.92890 4.96076 4.97680 5.00005 5.00444 5.02113 5.09153 5.11400 5.13284 5.16367 5.18351 5.19510 5.20492 5.20968 5.21996 5.22806 5.24569 5.25759 5.28092 5.30188 5.30242 5.31485 5.33006 5.33547 5.36083 5.37185 5.38857 5.41371 5.44034 5.47872 5.49154 5.50833 5.52291 5.53033 5.55031 5.57338 5.57474 5.58645 5.62533 5.63145 5.64089 5.68794 5.70202 5.73742 5.75120 5.76050 5.79445 5.79702 5.80534 5.83266 5.83879 5.85549 5.86095 5.88511 5.90764 5.91921 5.94121 5.94227 5.94876 5.97136 5.98055 5.99323 6.00477 6.02614 6.02883 6.03200 6.13264 6.16739 6.21219 6.22455 6.36105 6.43208 6.48524 6.55391 6.65387 6.69379 6.77709 6.83178 6.95999 7.06768 7.10174 7.11221 7.11759 7.13797 7.14551 7.16400 7.18357 7.19061 7.19418 7.19783 7.22341 7.22659 7.23480 7.23896 7.25933 7.28581 7.28654 7.29839 7.31339 7.32080 7.32562 7.33998 7.34199 7.34963 7.35281 7.35991 7.37420 7.38638 7.40123 7.41814 7.43271 7.43793 7.44931 7.45420 7.46107 7.46511 7.47304 7.48974 7.49429 7.50815 7.52207 7.54121 7.56194 7.56598 7.58830 7.59796 7.62591 7.62945 7.63673 7.64751 7.67351 7.67882 7.70248 7.70745 7.71071 7.72898 7.75539 7.81107 7.83054 7.83763 7.87226 7.87918 7.90730 7.91391 7.94696 7.95506 7.95814 7.96278 7.96986 7.98038 7.98425 8.01147 8.02125 8.03542 8.04567 8.06338 8.09708 8.10504 8.12613 8.13251 8.14556 8.16975 8.19392 8.22994 8.27416 8.28520 8.29347 8.29963 8.30687 8.34145 8.38987 8.42992 8.46214 8.48276 8.52029 8.54115 8.59113 8.61399 8.68130 8.70805 8.73449 8.76874 9.04259 9.38617 9.40483 10.06414 10.07746 14.43570 14.44605 14.47067 14.48229 14.48775 14.49496 14.58463 14.63170 14.69912 14.81028 14.97033 15.06804 15.10155 15.11654 15.22043 23.99605 24.03627 24.07125 24.33405 24.42394 24.45099 24.58366 24.67850 24.74935 24.96820 24.97564 24.98332 24.99233 25.16759 25.38420 25.39410 25.41009 25.41683 25.72493 25.80342 25.81106 26.19201 26.24232 26.60793 26.71813 27.89460 28.41575 50.25392 50.29539 50.51025 216.08389 216.11078 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 -0.905835 -0.731742 -0.567414 -0.789162 -0.829724 0.422133 0.298032 -0.127046 -0.485504 -0.543594 0.358070 0.442354 0.710542 0.276891 0.955193 -0.535531 -0.817904 0.663955 -0.095275 -0.445035 0.452856 -0.269922 -0.340146 -0.270635 0.431340 -0.433737 0.150944 0.138058 0.156387 0.158577 0.152316 0.169915 0.149879 0.154751 0.177784 0.184216 0.185392 0.176346 0.150246 0.151956 0.161568 0.156979 0.171182 0.151520 0.146936 0.131887 -0.00000 -0.4366 3.9667 -2.4282 4.6713 -160.3735 -160.8558 -166.3502 -1.7855 -5.5750 -3.3435 2.1530 1.6707 -3.8237 -1.7855 -5.5750 -3.3435 -100.9404 62.3242 -6.7699 14.0322 56.6315 21.3304 23.3458 -8.6002 -27.3553 8.0573 -8567.9069 -5044.8891 -989.4665 -96.2213 -202.4921 -125.0654 68.6173 33.2948 3.2401 -2180.7958 -1663.7754 -1011.7983 -31.0950 -9.8126 -8.4622 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-05-12T00:00:00.000 0 Single Point Permethrin CONF6octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7964079 RMSD=4.076e-09 Dipole=-0.4508474,-1.6350419,0.7078463 Quadrupole=1.883494,1.664216,-3.54771,0.6728579,3.9075754,-2.45786 PG=C01 [X(C21H20Cl2O3)] 0 3.647804437 0.2562259008 -1.5797193165 0 4.4988481148 0.7221465693 1.1871935948 0 -2.0728934544 -2.2572910162 0.6360720118 0 -1.2725396292 -1.8193900731 -1.4305312058 0 -2.5056984048 2.7634725419 0.956331504 0 1.3226983605 -3.168191363 -0.1930994214 0 1.4810467116 -1.662499815 -0.2734619185 0 0.2405109452 -2.2566663625 0.3904329881 0 2.1426550925 -3.9561905862 0.8109004568 0 1.0720625722 -3.9162014976 -1.48710401 0 2.4492968573 -0.9320292335 0.5626750859 0 -1.0745739666 -2.0832474138 -0.2616600133 0 3.3879348005 -0.1034695781 0.1121247285 0 -3.427322458 -2.043915579 0.1805336746 0 -3.7961092105 -0.5791122525 0.0986423196 0 -2.9474997001 0.4147192735 0.5777977611 0 -5.0303636632 -0.2240315577 -0.4582109104 0 -3.3221911562 1.7530818871 0.4689707539 0 -5.4039394628 1.1151992976 -0.5314340901 0 -4.5474764531 2.1181961978 -0.0748922958 0 -1.1474905931 2.7380996594 0.668977986 0 -0.2901871842 3.2344075717 1.6480950069 0 -0.655526481 2.3023109716 -0.5619051305 0 1.0784180822 3.2978046397 1.3893424907 0 0.7153609694 2.3643074713 -0.8034517555 0 1.5864502296 2.8617353138 0.1657803583 0 1.3008184684 -1.2491332015 -1.2589705896 0 0.2026597605 -2.222387333 1.4721797742 0 3.1375391104 -4.1623083385 0.4030082157 0 2.2679137553 -3.432396488 1.7602853662 0 1.6579967191 -4.9154563484 1.0172859942 0 0.5195077026 -3.3209656794 -2.2136097568 0 2.0299828629 -4.1996318572 -1.9343794823 0 0.5070290811 -4.8339660983 -1.2931198074 0 2.408739049 -1.0807154555 1.6359858145 0 -3.5709264232 -2.5316551133 -0.7853609289 0 -4.0424484232 -2.5539568629 0.9233764544 0 -1.991717123 0.1670308215 1.0205001307 0 -5.6936877073 -0.994873704 -0.8368139449 0 -6.3613567836 1.3859034576 -0.9626134972 0 -4.8125425666 3.1665229793 -0.1432491648 0 -0.7023237549 3.5647861774 2.5945790751 0 -1.3315095236 1.9178332249 -1.3156211554 0 1.7479906607 3.6825686407 2.150808228 0 1.1008481025 2.0216168327 -1.7567090764 0 2.6507909528 2.9074125821 -0.0296172453