Gaussian 16 GINC-BELVIS26 VALENTIN Optimization Permethrin CONF6 water EM64L-G16RevC.01 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 102 102 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C21H20Cl2O3)] C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 371.1288999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7368,.0408,-1.7421;4.6627,.5611,.9418;-2.0133,-2.2014,.7612;-1.3709,-1.6816,-1.3176;-2.5616,2.8128,.831;1.2747,-3.0928,-.2985;1.4593,-1.6027,-.3582;.2636,-2.1782,.3659;2.1379,-3.906,.634;.9413,-3.816,-1.5791;2.4969,-.932,.4403;-1.0927,-1.9874,-.1819;3.4956,-.2163,-.0576;-3.384,-2.0264,.4138;-3.7585,-.5875,.1842;-2.9693,.4505,.6573;-4.9378,-.2985,-.4974;-3.3335,1.7648,.3967;-5.3151,1.0189,-.7047;-4.5079,2.0631,-.2743;-1.1977,2.748,.685;-.4341,3.3737,1.66;-.5908,2.1349,-.4061;.9484,3.3927,1.538;.7923,2.1568,-.5095;1.5688,2.7816,.4575;1.2465,-1.1591,-1.3251;.3121,-2.1666,1.4491;3.1053,-4.1124,.173;2.3197,-3.408,1.5857;1.6617,-4.864,.8484;.4276,-3.1919,-2.3065;1.8627,-4.168,-2.0453;.3192,-4.6905,-1.3807;2.453,-1.0308,1.5185;-3.6404,-2.63,-.4594;-3.9367,-2.4306,1.2619;-2.0623,.2511,1.2148;-5.5579,-1.1044,-.8705;-6.2342,1.2391,-1.2314;-4.7833,3.0928,-.4623;-.9192,3.8452,2.5053;-1.1786,1.648,-1.1737;1.5405,3.8822,2.3001;1.2613,1.685,-1.3629;2.6465,2.7959,.3671; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084657/Gau-20795.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084657/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/water/CONF6/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Permethrin CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7209 1.7221 1.3352 1.4248 1.2085 1.3722 1.3732 1.5026 1.5167 1.5087 1.508 1.5117 1.471 1.0849 1.4752 1.0844 1.0913 1.0894 1.0911 1.0874 1.091 1.0914 1.3257 1.0836 1.5045 1.0921 1.09 1.3871 1.3924 1.3885 1.0831 1.3859 1.0831 1.3851 1.3883 1.082 1.0823 1.3876 1.391 1.388 1.0826 1.3871 1.0825 1.3877 1.0821 1.3887 1.082 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 118.1194 119.2788 119.2604 117.9698 115.8287 120.919 113.1356 121.1463 114.6296 118.1288 115.3054 115.8281 121.885 114.4711 120.0094 116.043 114.2519 110.3654 112.8943 110.1877 107.9134 107.6877 107.6078 113.4088 109.3204 110.8477 107.3565 108.1932 107.4911 125.004 118.0292 116.9655 123.0699 110.5385 126.3916 113.932 123.6317 122.4315 113.2122 110.6751 104.6311 110.3711 110.3109 107.3437 121.4648 118.9529 119.5712 119.6725 120.9501 119.3701 120.0716 119.9356 119.992 121.0647 117.7617 121.1453 120.6853 119.8383 119.4545 118.7638 120.3225 120.9127 116.7854 122.518 120.6517 119.5096 119.8911 120.5988 119.1173 121.1678 119.7142 120.5101 119.2901 120.1976 120.8435 118.9548 120.1997 119.3655 120.3111 120.3228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.6194 178.4123 -70.1538 54.3645 169.6937 43.9819 -137.9303 -147.4058 35.0203 2.1776 149.0093 -141.6705 5.1612 -141.145 3.4032 1.8642 146.4124 -82.3951 38.4625 158.8027 -151.0553 -30.1977 90.1425 63.0923 -176.0501 -55.7099 -26.7228 93.0295 -148.6555 43.392 163.1443 -78.5407 -172.69 -52.9378 65.3772 136.6524 -7.461 -6.4035 -150.5169 119.584 -59.9826 -169.7431 10.6902 -26.8759 153.5574 127.7802 -52.1868 -161.5537 18.4793 -16.8386 163.1944 -0.0789 179.071 179.4919 -1.3581 -18.2734 162.9413 -142.9567 38.258 98.5855 -80.1998 178.4728 -0.536 -2.7493 178.2419 179.0609 -1.2682 0.2522 179.9231 -178.8552 3.122 0.1694 -177.8534 1.9552 -179.7549 -177.7155 0.5744 -179.0196 1.3468 -0.9335 179.4329 -1.611 178.0204 -179.9074 -0.276 -177.2505 2.5181 0.3716 -179.8599 177.442 -2.2526 -0.0405 -179.735 -0.5811 179.9604 179.652 0.1935 -0.0864 -179.5786 179.6126 0.1205 0.4559 -179.822 179.9095 -0.3685 -0.1196 -179.8416 179.3663 -0.3557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2643.3346788989 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= 1.14D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.86D-07 NBFU= 707 Berny optimization. local minimum Step number 17 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00432 0.00642 0.00818 0.01125 0.01585 0.01836 0.01963 0.01995 0.02017 0.02068 0.02160 0.02208 0.02226 0.02233 0.02238 0.02244 0.02248 0.02250 0.02251 0.02256 0.02258 0.02263 0.02269 0.02272 0.02349 0.02385 0.02456 0.02598 0.02839 0.03301 0.04021 0.04419 0.04609 0.05032 0.05582 0.05605 0.05907 0.05943 0.06271 0.06925 0.07128 0.07978 0.10113 0.10546 0.11986 0.12841 0.15336 0.15584 0.15958 0.15982 0.15984 0.15996 0.15998 0.16001 0.16002 0.16004 0.16008 0.16014 0.16020 0.16033 0.16059 0.16196 0.16265 0.16466 0.18847 0.19178 0.21943 0.22008 0.22096 0.22384 0.22608 0.23221 0.23500 0.23742 0.24040 0.24224 0.24961 0.25060 0.25145 0.25546 0.26099 0.26814 0.29820 0.31190 0.31572 0.31717 0.32284 0.33436 0.34210 0.34610 0.34659 0.34676 0.34692 0.34819 0.34839 0.34945 0.35197 0.35324 0.35435 0.35476 0.35565 0.35594 0.35643 0.35677 0.35692 0.35719 0.35744 0.35757 0.35863 0.35986 0.36135 0.40395 0.40786 0.42855 0.43261 0.43571 0.44227 0.47067 0.47450 0.47653 0.47765 0.47776 0.47870 0.48266 0.50219 0.51170 0.56486 0.59512 0.63884 1.00783 2.45107 -5.05407212e-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 3.30558 3.31071 2.56066 2.73447 2.30043 2.63374 2.63410 2.86396 2.89400 2.86549 2.86298 2.88467 2.78446 2.04819 2.78849 2.04581 2.06829 2.06180 2.06730 2.05887 2.06755 2.06840 2.51381 2.04887 2.85761 2.06197 2.06043 2.63058 2.64526 2.63259 2.04455 2.63160 2.04979 2.62478 2.63827 2.04832 2.04680 2.63168 2.63673 2.63530 2.04754 2.63333 2.04553 2.63602 2.04869 2.63620 2.04750 2.04645 2.05103 2.07539 2.08761 2.05207 2.02412 2.09784 1.98084 2.12772 1.99447 2.06813 1.99628 2.02203 2.12788 2.00679 2.08252 2.03607 1.98981 1.91793 1.96738 1.91710 1.88893 1.88404 1.88627 1.96410 1.90727 1.92461 1.88927 1.89282 1.88376 2.18600 2.06011 2.03703 2.14408 1.93000 2.20910 1.98436 2.16464 2.13419 1.97147 1.91199 1.81646 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0.00006 -0.00002 -0.00003 -0.00003 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00010 -0.00015 -0.00016 -0.00016 0.00012 0.00007 -0.00016 -0.00023 -0.00003 -0.00001 0.00004 0.00005 -0.00010 -0.00003 -0.00009 -0.00003 0.00017 0.00018 0.00016 0.00015 0.00016 0.00015 0.00013 0.00013 0.00012 0.00035 0.00036 0.00036 0.00040 0.00041 0.00041 0.00042 0.00043 0.00043 -0.00004 0.00002 -0.00003 0.00003 0.00017 0.00019 0.00017 0.00019 0.00015 0.00018 0.00036 0.00022 0.00033 0.00019 0.00028 0.00015 -0.00001 0.00000 -0.00003 -0.00002 0.00019 0.00020 0.00018 0.00019 0.00026 0.00027 0.00005 -0.00002 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00012 -0.00006 -0.00005 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 0.00009 0.00006 0.00003 0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00011 -0.00010 -0.00003 -0.00003 0.00012 0.00012 0.00004 0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00000 0.00004 0.00001 0.00004 0.00000 -0.00003 -0.00002 -0.00005 3.30558 3.31070 2.56065 2.73442 2.30043 2.63371 2.63405 2.86393 2.89399 2.86549 2.86299 2.88470 2.78445 2.04819 2.78851 2.04581 2.06829 2.06181 2.06730 2.05887 2.06755 2.06840 2.51382 2.04887 2.85762 2.06197 2.06043 2.63055 2.64527 2.63261 2.04455 2.63158 2.04979 2.62476 2.63829 2.04832 2.04680 2.63170 2.63673 2.63529 2.04755 2.63332 2.04553 2.63603 2.04869 2.63620 2.04750 2.04645 2.05109 2.07543 2.08758 2.05211 2.02413 2.09787 1.98081 2.12772 1.99447 2.06814 1.99626 2.02203 2.12790 2.00682 2.08249 2.03608 1.98980 1.91794 1.96738 1.91709 1.88893 1.88404 1.88627 1.96411 1.90728 1.92459 1.88927 1.89282 1.88377 2.18601 2.06009 2.03703 2.14408 1.93000 2.20911 1.98437 2.16464 2.13417 1.97148 1.91201 1.81653 1.93082 1.93320 1.89547 2.12148 2.07512 2.08655 2.08736 2.11355 2.08194 2.09632 2.09057 2.09627 2.10644 2.05615 2.11980 2.10517 2.09210 2.08568 2.07029 2.09082 2.12202 2.03507 2.13498 2.11199 2.08229 2.08304 2.11786 2.07761 2.10206 2.10350 2.10159 2.08437 2.09720 2.10603 2.08036 2.09680 2.08682 2.09778 2.09858 -0.05224 3.08670 -1.30688 0.85400 2.87824 0.82813 -2.35552 -2.60310 0.58965 0.04008 2.61623 -2.48184 0.09431 -2.47300 0.05755 0.01939 2.54993 -1.45658 0.65189 2.75638 -2.65872 -0.55025 1.55423 1.08904 -3.08567 -0.98119 -0.53267 1.56667 -2.64859 0.68466 2.78400 -1.43126 -3.09123 -0.99188 1.07604 2.36617 -0.13873 -0.11666 -2.62156 2.15924 -0.97105 -2.88205 0.27085 -0.40866 2.74423 2.24727 -0.89710 -2.80951 0.32931 -0.28868 2.85014 -0.01105 3.13455 3.11937 -0.01821 -0.17340 2.97583 -2.32389 0.82535 1.85651 -1.27745 3.11381 -0.00003 -0.03547 3.13387 3.13691 -0.01139 0.00280 3.13768 3.14012 0.04214 -0.02872 -3.12670 0.02446 -3.14051 -3.11040 0.00781 -3.11426 0.03914 -0.01506 3.13834 -0.01834 3.11123 -3.13664 -0.00707 -3.08792 0.05279 0.00323 -3.13925 3.09260 -0.05535 0.00438 3.13962 -0.00742 -3.14038 3.13508 0.00212 -0.00793 3.13394 3.14002 -0.00130 0.00393 -3.13468 3.13683 -0.00179 0.00384 -3.14073 -3.13803 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.001594 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.130595e-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 1.7492 1.752 1.355 1.447 1.2173 1.3937 1.3939 1.5155 1.5314 1.5163 1.515 1.5265 1.4735 1.0839 1.4756 1.0826 1.0945 1.0911 1.094 1.0895 1.0941 1.0945 1.3303 1.0842 1.5122 1.0911 1.0903 1.392 1.3998 1.3931 1.0819 1.3926 1.0847 1.389 1.3961 1.0839 1.0831 1.3926 1.3953 1.3945 1.0835 1.3935 1.0824 1.3949 1.0841 1.395 1.0835 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 117.5155 118.911 119.6115 117.5751 115.9735 120.1971 113.4938 121.9092 114.2748 118.4951 114.3782 115.8539 121.9187 114.9807 119.3198 116.6583 114.0077 109.8895 112.7227 109.842 108.2279 107.9473 108.0755 112.5347 109.2787 110.2718 108.2474 108.4506 107.9318 125.2487 118.0354 116.713 122.8466 110.5811 126.5721 113.6952 124.0245 122.28 112.9569 109.5491 104.0756 110.6294 110.7659 108.6043 121.5509 118.8968 119.5508 119.5966 121.0966 119.2879 120.1104 119.7817 120.1067 120.6913 117.8075 121.4561 120.6169 119.8686 119.5011 118.619 119.795 121.5825 116.6017 122.3233 121.0087 119.3059 119.3495 121.3446 119.038 120.439 120.522 120.412 119.426 120.1602 120.6664 119.1963 120.1373 119.5668 120.1932 120.2398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -2.9945 176.8609 -74.8698 48.9401 164.92 47.4414 -134.9653 -149.138 33.7977 2.298 149.8999 -142.2012 5.4007 -141.6869 3.2991 1.1161 146.1021 -83.4657 37.3406 157.9193 -152.3425 -31.5362 89.0425 62.3903 -176.8035 -56.2247 -30.5401 89.7431 -151.7736 39.2049 159.488 -82.0286 -177.1384 -56.8552 61.6281 135.5735 -7.9496 -6.6825 -150.2057 123.7056 -55.648 -165.1386 15.5077 -23.4234 157.223 128.7385 -51.4127 -160.9919 18.8568 -16.5563 163.2925 -0.633 179.5961 178.7284 -1.0425 -9.9461 170.491 -133.1594 47.2777 106.3551 -73.2078 178.4052 -0.0008 -2.0347 179.5593 179.7314 -0.6534 0.1596 179.7747 179.9225 2.418 -1.6425 -179.1469 1.4041 -179.9373 -178.2099 0.4488 -178.4387 2.2391 -0.8649 179.813 -1.0519 178.2577 -179.7154 -0.4059 -176.9185 3.0302 0.1871 -179.8642 177.1861 -3.1782 0.2488 179.8846 -0.4255 -179.9305 179.6269 0.1218 -0.4533 179.5616 179.9113 -0.0738 0.225 -179.6063 179.7264 -0.1048 0.2199 -179.9489 -179.7951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0563607008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7368,.0408,-1.7421;4.6627,.5611,.9418;-2.0133,-2.2014,.7612;-1.3709,-1.6816,-1.3176;-2.5616,2.8128,.831;1.2747,-3.0928,-.2985;1.4593,-1.6027,-.3582;.2636,-2.1782,.3659;2.1379,-3.906,.634;.9413,-3.816,-1.5791;2.4969,-.932,.4403;-1.0927,-1.9874,-.1819;3.4956,-.2163,-.0576;-3.384,-2.0264,.4138;-3.7585,-.5875,.1842;-2.9693,.4505,.6573;-4.9378,-.2985,-.4974;-3.3335,1.7648,.3967;-5.3151,1.0189,-.7047;-4.5079,2.0631,-.2743;-1.1977,2.748,.685;-.4341,3.3737,1.66;-.5908,2.1349,-.4061;.9484,3.3927,1.538;.7923,2.1568,-.5095;1.5688,2.7816,.4575;1.2465,-1.1591,-1.3251;.3121,-2.1666,1.4491;3.1053,-4.1124,.173;2.3197,-3.408,1.5857;1.6617,-4.864,.8484;.4276,-3.1919,-2.3065;1.8627,-4.168,-2.0453;.3193,-4.6905,-1.3807;2.453,-1.0308,1.5185;-3.6404,-2.63,-.4594;-3.9367,-2.4306,1.2619;-2.0623,.2511,1.2148;-5.5579,-1.1044,-.8705;-6.2342,1.2391,-1.2314;-4.7833,3.0928,-.4623;-.9192,3.8452,2.5053;-1.1786,1.648,-1.1737;1.5405,3.8822,2.3001;1.2613,1.685,-1.3629;2.6466,2.7958,.3671; 0.000000 2.886434 0.000000 6.660114 7.227187 0.000000 5.406989 6.821953 2.237010 0.000000 7.346730 7.567854 5.044547 5.121905 0.000000 4.238516 5.134988 3.567709 3.166867 7.132258 0.000000 3.131029 4.078492 3.697322 2.989426 6.089233 1.502625 0.000000 4.629313 5.214145 2.311043 2.398393 5.753929 1.516714 1.511672 0.000000 4.876428 5.140507 4.489330 4.590001 8.201617 1.508656 2.598075 2.563263 0.000000 4.766136 6.274000 4.100431 3.157532 7.875233 1.507982 2.580186 2.631512 2.517500 0.000000 2.691922 2.678026 4.696343 4.314120 6.305925 2.590060 1.471040 2.558494 3.001827 3.849006 0.000000 5.465550 6.393972 1.335169 1.208542 5.121085 2.615403 2.586890 1.475196 3.844969 3.071330 3.792938 0.000000 1.720937 1.722070 5.912564 5.236147 6.830420 3.642037 2.481725 3.804466 3.991942 4.668706 1.325738 4.919860 0.000000 7.721829 8.468947 1.424845 2.677490 4.926321 4.831964 4.922683 3.651044 5.837148 5.087428 5.981883 2.367722 7.129317 0.000000 7.764362 8.532896 2.446098 3.025405 3.662425 5.642946 5.343276 4.329047 6.781032 5.968268 6.270127 3.033161 7.267636 1.504471 0.000000 7.134202 7.638090 2.820803 3.316753 2.403565 5.610695 4.985923 4.176860 6.712881 6.204568 5.642483 3.188877 6.538394 2.523137 1.387140 0.000000 8.770012 9.745766 3.709202 3.912607 4.134167 6.814913 6.530198 5.597607 8.022460 6.935873 7.520330 4.211469 8.445257 2.496100 1.392430 2.401963 0.000000 7.585264 8.104646 4.195965 4.320686 1.372175 6.731649 5.906034 5.337312 7.883555 7.302227 6.424046 4.408481 7.125167 3.791569 2.399813 1.388518 2.762298 0.000000 9.163472 10.123066 4.839519 4.819203 3.627448 7.777916 7.272215 6.518351 9.032903 7.955006 8.132885 5.209516 8.920327 3.775458 2.406978 2.771457 1.385904 2.386660 0.000000 8.615008 9.371967 5.047867 4.995165 2.360461 7.747369 7.003735 6.415986 8.978930 8.121502 7.651657 5.298866 8.324529 4.296602 2.792405 2.415727 2.410744 1.385057 1.388254 0.000000 6.129404 6.260430 5.016670 4.864343 1.373155 6.418349 5.203566 5.148233 7.443449 7.265488 5.220428 4.815246 5.600547 5.258163 4.234876 2.901355 4.966621 2.368840 4.676933 3.513726 0.000000 6.330808 5.865454 5.863728 5.941404 2.351213 6.969354 5.694155 5.743250 7.788618 8.004712 5.349586 5.706871 5.592959 6.278276 5.377887 3.997286 6.198662 3.548443 5.912831 4.696291 1.387572 0.000000 4.989822 5.647368 4.710504 4.000615 2.423605 5.551586 4.263210 4.464095 6.709680 6.255854 4.433518 4.158760 4.727384 5.078416 4.218328 3.102464 4.982562 2.881662 4.863467 3.919914 1.390969 2.414150 0.000000 5.456128 4.708384 6.377157 6.267540 3.627150 6.748385 5.367569 5.733839 7.450036 7.853729 4.722921 6.005810 4.696711 7.028526 6.311117 4.978028 7.239846 4.720976 7.063724 5.901125 2.397752 1.387997 2.780432 0.000000 3.829731 4.430860 5.336580 4.479453 3.670922 5.275894 3.821215 4.453918 6.314710 6.069577 3.653554 4.564509 3.625410 5.982696 5.359309 4.292139 6.233961 4.242310 6.215518 5.306173 2.395128 2.773410 1.387123 2.396705 0.000000 4.129264 3.838946 6.144355 5.631426 4.147305 5.930152 4.460932 5.129434 6.714123 6.933227 3.827914 5.498725 3.600789 6.902804 6.309183 5.105700 7.261841 5.006999 7.200363 6.162554 2.776044 2.409972 2.414087 1.387693 1.388702 0.000000 2.795558 4.446194 4.008167 2.669076 5.909896 2.189449 1.084908 2.205495 3.489705 2.686341 2.175224 2.732245 2.748401 5.021710 5.258835 4.928907 6.298552 5.700080 6.941411 6.678308 5.028005 5.681767 3.882127 5.385672 3.444818 4.337185 0.000000 5.175397 5.159945 2.425260 3.274518 5.782279 2.199731 2.213676 1.084363 2.650184 3.505226 2.704635 2.160128 4.025954 3.840942 4.545748 4.271261 5.902615 5.463872 6.815555 6.640241 5.197757 5.594321 4.770701 5.596256 4.770548 5.200674 3.095901 0.000000 4.616841 4.985829 5.495262 5.307246 8.972471 2.147798 3.047930 3.442941 1.091346 2.800127 3.249050 4.718607 3.922366 6.820563 7.716030 7.612828 8.926764 8.720652 9.899655 9.813105 8.114401 8.413135 7.281823 7.927277 6.717017 7.068902 3.797522 3.635468 0.000000 4.997642 4.653867 4.572718 5.002924 7.943216 2.177488 2.788861 2.688421 1.089354 3.475922 2.733824 4.097178 3.777594 5.984424 6.845689 6.612303 8.165725 7.754326 9.117684 8.944682 7.147005 7.319887 6.569726 6.937723 6.139163 6.336248 3.831670 2.364296 1.763256 0.000000 5.922341 6.200562 4.539055 4.900637 8.761892 2.145392 3.483251 3.066198 1.091112 2.740538 4.040389 4.113859 5.077930 5.805178 6.936063 7.051725 8.136925 8.312502 9.257255 9.343957 8.133043 8.538855 7.458716 8.316111 7.203587 7.656205 4.315454 3.075471 1.762144 1.759638 0.000000 4.660474 6.524833 4.043505 2.548227 7.405105 2.181606 2.717702 2.862955 3.475875 1.087407 4.115086 2.876819 4.829530 4.825576 5.523563 5.795677 6.358603 6.783953 7.298920 7.490202 6.846416 7.719038 5.746591 7.642546 5.654256 6.680211 2.401250 3.894810 3.763706 4.333081 3.777952 0.000000 4.617112 6.255178 5.173717 4.143390 8.750915 2.133752 3.096680 3.511480 2.706098 1.090990 4.129338 4.118464 4.715141 6.177455 7.027687 7.209873 7.975943 8.256005 8.956608 9.085501 8.040613 8.711017 6.959339 8.416609 6.595954 7.392366 3.154575 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0.2369538 0.1339291 0.0959455 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= 1.03D-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= 721 721 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 -8.87772074e-02 1.61749202e+00 -1.22124109e+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 0.001838232 0.002249314 -0.014515342 0.009974204 0.006284690 0.009053417 0.000767166 -0.004895234 0.012824540 -0.002983777 0.003202664 -0.015445718 -0.005494196 0.010444833 0.005585199 0.002324717 -0.006542745 -0.001995682 0.004093497 0.006970159 -0.003301038 -0.005946726 0.001499773 0.006078105 0.002112518 -0.002218951 0.003483273 -0.000961619 -0.001442325 -0.003970454 -0.003268790 -0.001307158 0.003065326 0.011567201 -0.001160661 0.004460148 -0.006172452 -0.003391713 0.002617371 -0.011798594 -0.001600529 -0.001826595 -0.000567346 -0.001056423 0.000707998 0.003624172 -0.001279862 0.003711423 -0.003074336 -0.003681326 -0.001771436 -0.005081976 -0.005887090 -0.003308413 -0.004364024 0.000932076 -0.002697516 -0.002380006 0.004692951 -0.000719822 0.007986543 -0.000730582 0.000356328 -0.001160808 0.002939817 0.004053835 -0.001732009 -0.001663947 -0.004973057 0.002838528 0.002034001 0.003814983 0.002250768 -0.002268789 -0.004185641 0.005212369 0.000171424 -0.001068917 -0.000554516 -0.000291526 0.000621170 -0.001478766 0.000146442 -0.001007499 0.001759159 -0.000145657 -0.001395746 0.000189469 0.000848192 0.000962177 -0.001278406 -0.001788388 -0.000030466 -0.001704624 0.002063793 0.000179182 0.002252449 -0.000628213 -0.000458892 -0.001340705 -0.001617540 0.001070838 0.000152147 -0.000114628 0.000312374 0.002166633 0.000062590 -0.000861261 0.000475360 -0.000238631 0.001392385 0.000233633 -0.000387192 -0.001236074 -0.000412187 -0.001038378 -0.000363356 -0.001225427 0.000333887 -0.000759214 0.001074069 0.001030413 0.000311846 -0.001570011 -0.000141778 0.000096311 -0.001215608 0.000041727 0.000895536 0.000880639 0.000708081 0.001014567 0.000760625 -0.000826457 -0.000700005 0.001232813 -0.000311101 -0.000076190 0.015445718 0.003925483 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.70225300319 -1958.70226051001 -0.000007506823 -1958.70226045603 0.000000053975 -1958.70226060687 -0.000000150837 -1958.70226060880 -0.000000001933 -1958.70226060898 -0.000000000178 -1958.70226060890 0.000000000083 -1958.70226060926 -0.000000000357 -1958.70226060900 0.000000000259 -1958.70226060911 -0.000000000107 -1958.70226061 10 1.952058545023e+03 -9.875735802418e+03 3.329777795398e+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) PT180873S 2023-05-11T13:34:53.000 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 0.099622 0.325546 0.070092 -0.298073 -0.017288 0.424367 0.465256 0.018043 -0.511606 -0.586539 -0.905963 -0.864024 -0.216285 -0.042734 0.324115 0.903166 -0.379697 -1.026375 -0.310400 -0.088863 -0.847366 -0.053840 0.474631 -0.500698 0.357996 -0.311060 0.186913 0.200901 0.161869 0.156791 0.165691 0.161398 0.161462 0.164697 0.205056 0.211351 0.218071 0.178918 0.158775 0.168172 0.162589 0.162208 0.180327 0.166507 0.164784 0.161498 -0.00000 -101.57305 -101.57177 -19.17866 -19.17030 -19.12483 -10.31676 -10.28703 -10.24245 -10.24230 -10.23490 -10.20692 -10.20020 -10.19844 -10.19548 -10.19521 -10.18179 -10.17911 -10.17890 -10.17856 -10.17741 -10.17727 -10.17662 -10.17591 -10.17228 -10.15945 -10.15756 -9.48768 -9.48627 -7.25242 -7.25112 -7.24238 -7.24209 -7.24088 -7.24072 -1.11836 -1.08390 -1.03341 -0.92382 -0.89248 -0.87318 -0.85865 -0.84381 -0.79210 -0.77275 -0.76619 -0.75466 -0.74637 -0.73543 -0.71578 -0.69233 -0.65665 -0.64055 -0.61972 -0.60984 -0.59054 -0.58289 -0.56176 -0.55510 -0.54883 -0.51999 -0.51296 -0.50215 -0.49225 -0.48857 -0.47992 -0.47935 -0.47717 -0.46962 -0.45260 -0.44768 -0.44227 -0.43716 -0.43559 -0.42922 -0.41983 -0.41188 -0.41093 -0.40466 -0.40232 -0.39904 -0.38689 -0.38049 -0.37827 -0.37420 -0.36727 -0.36142 -0.36119 -0.35414 -0.34875 -0.34661 -0.33821 -0.33341 -0.32337 -0.32226 -0.32067 -0.30219 -0.28931 -0.26822 -0.26130 -0.25626 -0.24666 -0.23119 -0.03016 -0.02785 -0.02346 -0.01900 -0.01210 -0.00992 -0.00556 0.00414 0.01377 0.01490 0.01825 0.02116 0.02775 0.03079 0.03814 0.03875 0.04160 0.04510 0.04673 0.05094 0.05433 0.05985 0.06112 0.06641 0.06857 0.06921 0.07321 0.07631 0.08272 0.08425 0.08819 0.09058 0.09330 0.09782 0.10208 0.10415 0.10437 0.11052 0.11278 0.11421 0.11871 0.12087 0.12361 0.12561 0.12823 0.12850 0.13142 0.13175 0.13409 0.13691 0.14052 0.14562 0.14670 0.15004 0.15124 0.15412 0.15561 0.15952 0.16067 0.16316 0.16552 0.16806 0.17055 0.17408 0.17699 0.17752 0.18378 0.18636 0.18976 0.19360 0.19508 0.19735 0.19875 0.20171 0.20479 0.20656 0.20707 0.20863 0.21332 0.21593 0.21871 0.22085 0.22240 0.22479 0.22887 0.22977 0.23088 0.23530 0.23570 0.23801 0.23925 0.23996 0.24521 0.24671 0.24708 0.24952 0.25245 0.25645 0.26030 0.26054 0.26062 0.26580 0.26684 0.26895 0.27099 0.27515 0.27757 0.27926 0.27947 0.28284 0.28556 0.29006 0.29137 0.29343 0.29689 0.29891 0.30068 0.30191 0.30553 0.31003 0.31282 0.31478 0.31820 0.32141 0.32638 0.32917 0.33249 0.33527 0.34136 0.34236 0.34430 0.35343 0.35698 0.35918 0.36429 0.36686 0.36844 0.37167 0.37536 0.38132 0.38346 0.38369 0.38902 0.39271 0.39952 0.40511 0.40988 0.41018 0.42076 0.42263 0.44043 0.44714 0.45369 0.46002 0.46385 0.47130 0.47446 0.47769 0.48255 0.48927 0.49519 0.49895 0.50979 0.51284 0.51739 0.52215 0.52328 0.53397 0.53687 0.54347 0.55109 0.55449 0.55658 0.56384 0.57171 0.57439 0.57951 0.58157 0.58250 0.58836 0.59662 0.59814 0.60260 0.60630 0.61251 0.61961 0.62198 0.62786 0.63215 0.63746 0.64212 0.64963 0.65463 0.65542 0.66482 0.66526 0.67387 0.67621 0.67805 0.68367 0.68706 0.69411 0.69660 0.69810 0.70330 0.70453 0.70847 0.71188 0.71808 0.71968 0.72076 0.72492 0.73102 0.73323 0.74219 0.74861 0.75113 0.75421 0.75688 0.76139 0.76614 0.76761 0.77030 0.77502 0.78170 0.78304 0.79218 0.79362 0.79833 0.80731 0.81152 0.81483 0.82083 0.82396 0.83048 0.83327 0.84294 0.84507 0.85114 0.85740 0.86136 0.86622 0.87095 0.88274 0.89220 0.89389 0.89422 0.90307 0.90435 0.91024 0.92529 0.93176 0.93557 0.93948 0.94567 0.95138 0.96296 0.96488 0.96789 0.97402 0.98031 0.98875 0.99043 0.99902 1.01705 1.01989 1.02328 1.03084 1.03961 1.04278 1.04580 1.05502 1.05990 1.07043 1.08526 1.08626 1.08916 1.09484 1.10227 1.10462 1.10697 1.12481 1.13468 1.13685 1.14667 1.15173 1.16252 1.17205 1.18230 1.18680 1.20646 1.21205 1.21572 1.23594 1.24135 1.26326 1.28089 1.28772 1.30573 1.30956 1.31469 1.31807 1.33348 1.34133 1.35063 1.35763 1.37156 1.37784 1.39748 1.41299 1.42237 1.42447 1.44072 1.44836 1.46269 1.46915 1.47710 1.48297 1.48674 1.50225 1.51001 1.52140 1.52573 1.52785 1.53603 1.54507 1.54708 1.55555 1.56513 1.56757 1.57167 1.58626 1.58689 1.59447 1.59899 1.60394 1.61473 1.61730 1.63277 1.64328 1.64771 1.65114 1.66250 1.66906 1.67349 1.67814 1.68232 1.68845 1.69366 1.69971 1.71092 1.71391 1.72510 1.72817 1.73979 1.74363 1.75134 1.75845 1.76334 1.76634 1.77356 1.77702 1.79514 1.80230 1.81127 1.81509 1.82151 1.83464 1.84637 1.85739 1.86202 1.87033 1.88211 1.88717 1.90262 1.91129 1.91577 1.91780 1.92449 1.93340 1.93587 1.94379 1.94655 1.95757 1.96174 1.97060 1.97727 1.99022 1.99529 1.99982 2.00506 2.01174 2.01941 2.02226 2.02909 2.03291 2.04219 2.04752 2.05401 2.07603 2.08630 2.09642 2.09793 2.10343 2.11988 2.13224 2.14273 2.15831 2.16438 2.17715 2.19534 2.20255 2.23987 2.24134 2.24418 2.26033 2.27311 2.28247 2.28575 2.30473 2.31672 2.33022 2.34254 2.34869 2.35472 2.36008 2.36987 2.39362 2.40540 2.41367 2.41986 2.42892 2.44521 2.45744 2.47241 2.48296 2.49570 2.50013 2.51084 2.52044 2.52772 2.53386 2.53989 2.55123 2.55599 2.56823 2.58184 2.61759 2.62136 2.62831 2.64014 2.64814 2.65746 2.66639 2.67023 2.67358 2.68120 2.68444 2.71169 2.71785 2.72445 2.72902 2.73881 2.74762 2.75165 2.76095 2.76419 2.77531 2.77707 2.78466 2.79480 2.80384 2.80809 2.81165 2.81597 2.82048 2.83826 2.84209 2.84671 2.85183 2.86555 2.87197 2.88061 2.88933 2.89143 2.90428 2.92318 2.92696 2.93778 2.94081 2.95322 2.95710 2.97136 2.98678 2.99625 3.00668 3.02069 3.03253 3.06041 3.06639 3.07377 3.09492 3.10518 3.11623 3.12190 3.12492 3.15520 3.15843 3.17097 3.18451 3.19168 3.20431 3.21648 3.22526 3.25406 3.27625 3.28623 3.30930 3.35707 3.36759 3.38379 3.38761 3.40224 3.41840 3.45803 3.48288 3.53172 3.54964 3.56209 3.58366 3.61179 3.62430 3.64289 3.65692 3.66352 3.69648 3.70550 3.73532 3.79384 3.80802 3.83142 3.84373 3.85046 3.86188 3.94949 3.99907 4.00839 4.04106 4.04532 4.11088 4.13604 4.14307 4.16263 4.18000 4.18562 4.22750 4.24113 4.31432 4.32132 4.53836 4.55824 4.84570 4.85369 5.10054 5.13731 5.15508 5.28979 5.41820 5.43739 5.66527 5.86471 5.89569 9.78793 9.80994 23.54425 23.59631 23.62928 23.80276 23.83994 23.87486 23.88769 23.95107 23.96521 23.97060 23.97517 23.98293 23.99762 24.01456 24.07807 24.08153 24.09732 24.10618 24.19036 24.19553 24.20210 25.93665 25.98177 26.00944 26.12394 26.62195 26.71828 49.93358 49.98258 50.02544 215.78417 215.80933 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 0.068968 0.235333 0.047395 -0.296721 -0.042640 0.464958 0.728893 -0.092469 -0.520909 -0.567509 -1.407480 -0.843051 0.191403 -0.053077 0.440280 0.644518 -0.437970 -0.796570 -0.168398 -0.232306 -0.741927 -0.133320 0.367297 -0.500578 0.102152 0.004354 0.187837 0.204376 0.162386 0.156926 0.168141 0.158673 0.163692 0.163905 0.209011 0.218141 0.219878 0.183241 0.162956 0.170810 0.165141 0.164372 0.180642 0.169445 0.175654 0.154148 -0.00000 -1.58227681e-01 1.76918221e+00 -1.04246310e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4022 4.4968 -2.6497 5.2349 -160.1838 -160.2745 -166.7594 -2.9399 -6.0439 -3.0872 2.2221 2.1314 -4.3535 -2.9399 -6.0439 -3.0872 -113.7027 64.8544 -8.2344 14.7355 62.1420 23.0076 22.9406 -6.5766 -28.8543 10.1807 -8583.8919 -4926.1235 -982.2267 -121.3944 -228.3796 -132.1748 81.7978 30.5143 2.8100 -2166.3309 -1660.5216 -996.2205 -40.0142 -13.0371 -6.8151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1958.7022606 2.525E-9 1.002E-5 2.1485272,1.7157644,-3.8642915,1.453424,4.4750147,-2.1704016 C01 [X(C21H20Cl2O3)] -0.4533487 -1.8626725 0.7527928 -0.000001713 0.000003799 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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:3.68,.2556,-1.5518;4.5326,.6962,1.2179;-2.071,-2.2677,.6773;-1.3038,-1.726,-1.3784;-2.5084,2.7584,.9533;1.3115,-3.1241,-.2253;1.4718,-1.6175,-.2641;.2401,-2.2266,.4008;2.1429,-3.9413,.7444;1.04,-3.8344,-1.5356;2.4534,-.9167,.5824;-1.0841,-2.0409,-.2231;3.4108,-.107,.1381;-3.4348,-2.0588,.2411;-3.8018,-.5959,.1324;-2.9653,.4033,.622;-5.017,-.2461,-.4679;-3.3279,1.7398,.4704;-5.3828,1.0932,-.5762;-4.5337,2.1016,-.1166;-1.1438,2.7157,.6724;-.2935,3.2731,1.6241;-.6441,2.201,-.5244;1.0772,3.3192,1.3713;.7287,2.2457,-.7591;1.5936,2.8046,.182;1.283,-1.1742,-1.2349;.2213,-2.2242,1.4832;3.1292,-4.14,.3135;2.284,-3.4413,1.7038;1.6566,-4.9033,.9312;.4845,-3.215,-2.2391;1.991,-4.1117,-2.0001;.4711,-4.7526,-1.3585;2.4068,-1.0743,1.654;-3.5956,-2.5673,-.7108;-4.0361,-2.5524,1.0051;-2.0238,.1609,1.0968;-5.6701,-1.0214,-.854;-6.3252,1.3595,-1.0409;-4.7899,3.149,-.2181;-.7101,3.6629,2.5452;-1.3133,1.7681,-1.2569;1.741,3.7517,2.1113;1.1202,1.8403,-1.6844;2.6593,2.8365,-.0078; Gaussian 16 GINC-BELVIS26 VALENTIN Optimization Permethrin CONF6 water EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.68,.2556,-1.5518;4.5326,.6962,1.2179;-2.071,-2.2677,.6773;-1.3038,-1.726,-1.3784;-2.5084,2.7584,.9533;1.3115,-3.1241,-.2253;1.4718,-1.6175,-.2641;.2401,-2.2266,.4008;2.1429,-3.9413,.7444;1.04,-3.8344,-1.5356;2.4534,-.9167,.5824;-1.0841,-2.0408,-.2231;3.4108,-.107,.1381;-3.4348,-2.0588,.2411;-3.8018,-.5959,.1324;-2.9653,.4033,.622;-5.017,-.2461,-.4679;-3.3279,1.7398,.4704;-5.3828,1.0932,-.5762;-4.5337,2.1016,-.1166;-1.1438,2.7157,.6724;-.2935,3.2731,1.6241;-.6441,2.201,-.5244;1.0772,3.3192,1.3713;.7287,2.2457,-.7591;1.5936,2.8046,.182;1.283,-1.1742,-1.2349;.2213,-2.2242,1.4832;3.1292,-4.14,.3135;2.284,-3.4413,1.7038;1.6566,-4.9033,.9312;.4845,-3.215,-2.2391;1.991,-4.1117,-2.0001;.4711,-4.7526,-1.3585;2.4068,-1.0743,1.654;-3.5956,-2.5673,-.7108;-4.0361,-2.5524,1.0051;-2.0238,.1609,1.0968;-5.6701,-1.0214,-.854;-6.3252,1.3595,-1.0409;-4.7899,3.149,-.2181;-.7101,3.6629,2.5452;-1.3133,1.7681,-1.2569;1.741,3.7517,2.1113;1.1202,1.8403,-1.6844;2.6593,2.8365,-.0078; Optimization Permethrin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/water/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 1.7492 1.752 1.355 1.447 1.2173 1.3937 1.3939 1.5155 1.5314 1.5163 1.515 1.5265 1.4735 1.0839 1.4756 1.0826 1.0945 1.0911 1.094 1.0895 1.0941 1.0945 1.3303 1.0842 1.5122 1.0911 1.0903 1.392 1.3998 1.3931 1.0819 1.3926 1.0847 1.389 1.3961 1.0839 1.0831 1.3926 1.3953 1.3945 1.0835 1.3935 1.0824 1.3949 1.0841 1.395 1.0835 1.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 46 117.5155 118.911 119.6115 117.5751 115.9735 120.1971 113.4938 121.9092 114.2748 118.4951 114.3782 115.8539 121.9187 114.9807 119.3198 116.6583 114.0077 109.8895 112.7227 109.842 108.2279 107.9473 108.0755 112.5347 109.2787 110.2718 108.2474 108.4506 107.9318 125.2487 118.0354 116.713 122.8466 110.5811 126.5721 113.6952 124.0245 122.28 112.9569 109.5491 104.0756 110.6294 110.7659 108.6043 121.5509 118.8968 119.5508 119.5966 121.0966 119.2879 120.1104 119.7817 120.1067 120.6913 117.8075 121.4561 120.6169 119.8686 119.5011 118.619 119.795 121.5825 116.6017 122.3233 121.0087 119.3059 119.3495 121.3446 119.038 120.439 120.522 120.412 119.426 120.1602 120.6664 119.1963 120.1373 119.5668 120.1932 120.2398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -2.9945 176.8609 -74.8698 48.9401 164.92 47.4414 -134.9653 -149.138 33.7977 2.298 149.8999 -142.2012 5.4007 -141.6869 3.2991 1.1161 146.1021 -83.4657 37.3406 157.9193 -152.3425 -31.5362 89.0425 62.3903 -176.8035 -56.2247 -30.5401 89.7431 -151.7736 39.2049 159.488 -82.0286 -177.1384 -56.8552 61.6281 135.5735 -7.9496 -6.6825 -150.2057 123.7056 -55.648 -165.1386 15.5077 -23.4234 157.223 128.7385 -51.4127 -160.9919 18.8568 -16.5563 163.2925 -0.633 179.5961 178.7284 -1.0425 -9.9461 170.491 -133.1594 47.2777 106.3551 -73.2078 178.4052 -0.0008 -2.0347 179.5593 179.7314 -0.6534 0.1596 179.7747 179.9225 2.418 -1.6425 -179.1469 1.4041 -179.9373 -178.2099 0.4488 -178.4387 2.2391 -0.8649 179.813 -1.0519 178.2577 -179.7154 -0.4059 -176.9185 3.0302 0.1871 -179.8642 177.1861 -3.1782 0.2488 179.8846 -0.4255 -179.9305 179.6269 0.1218 -0.4533 179.5616 179.9113 -0.0738 0.225 -179.6063 179.7264 -0.1048 0.2199 -179.9489 -179.7951 0.0361 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00166 0.00191 0.00225 0.00315 0.00469 0.01282 0.01550 0.01724 0.01739 0.01754 0.01790 0.01821 0.01886 0.01905 0.01976 0.02017 0.02090 0.02230 0.02280 0.02298 0.02335 0.02389 0.02596 0.02703 0.02747 0.02779 0.02851 0.02934 0.02996 0.03105 0.03253 0.03291 0.04055 0.04356 0.04396 0.04546 0.04636 0.05351 0.05703 0.06363 0.06387 0.06835 0.08369 0.09238 0.09992 0.10592 0.10643 0.10769 0.11159 0.11405 0.11659 0.11782 0.12035 0.12089 0.12131 0.12292 0.12380 0.12504 0.12624 0.12722 0.13817 0.14170 0.14772 0.15755 0.15890 0.16534 0.17519 0.18065 0.18205 0.18465 0.18813 0.19161 0.19291 0.19465 0.19748 0.20208 0.20657 0.21522 0.21971 0.22118 0.22822 0.24459 0.25851 0.26269 0.26872 0.28817 0.29611 0.29977 0.30153 0.31408 0.31906 0.32943 0.33026 0.33138 0.33398 0.33540 0.33705 0.33754 0.34072 0.34369 0.34773 0.35073 0.35298 0.35489 0.35552 0.35664 0.35715 0.35815 0.35834 0.35922 0.35987 0.36070 0.36163 0.36510 0.36697 0.38125 0.39649 0.39908 0.41391 0.43291 0.44194 0.46135 0.46390 0.46560 0.47056 0.50240 0.50743 0.56460 0.62517 0.79174 2.76997 Angle between quadratic step and forces= 79.36 degrees. 1 2 0.00083024 0.00000058 0.00000016 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 3.30558 3.31071 2.56066 2.73447 2.30043 2.63374 2.63410 2.86396 2.89400 2.86549 2.86298 2.88467 2.78446 2.04819 2.78849 2.04581 2.06829 2.06180 2.06730 2.05887 2.06755 2.06840 2.51381 2.04887 2.85761 2.06197 2.06043 2.63058 2.64526 2.63259 2.04455 2.63160 2.04979 2.62478 2.63827 2.04832 2.04680 2.63168 2.63673 2.63530 2.04754 2.63333 2.04553 2.63602 2.04869 2.63620 2.04750 2.04645 2.05103 2.07539 2.08761 2.05207 2.02412 2.09784 1.98084 2.12772 1.99447 2.06813 1.99628 2.02203 2.12788 2.00679 2.08252 2.03607 1.98981 1.91793 1.96738 1.91710 1.88893 1.88404 1.88627 1.96410 1.90727 1.92461 1.88927 1.89282 1.88376 2.18600 2.06011 2.03703 2.14408 1.93000 2.20910 1.98436 2.16464 2.13419 1.97147 1.91199 1.81646 1.93085 1.93323 1.89550 2.12146 2.07514 2.08656 2.08735 2.11353 2.08197 2.09632 2.09058 2.09626 2.10646 2.05613 2.11981 2.10516 2.09210 2.08569 2.07029 2.09082 2.12201 2.03508 2.13494 2.11200 2.08228 2.08304 2.11786 2.07761 2.10206 2.10351 2.10159 2.08438 2.09719 2.10603 2.08037 2.09679 2.08683 2.09777 2.09858 -0.05226 3.08680 -1.30673 0.85417 2.87840 0.82801 -2.35559 -2.60295 0.58988 0.04011 2.61625 -2.48188 0.09426 -2.47290 0.05758 0.01948 2.54996 -1.45675 0.65172 2.75621 -2.65888 -0.55041 1.55409 1.08892 -3.08580 -0.98131 -0.53302 1.56631 -2.64895 0.68425 2.78359 -1.43167 -3.09165 -0.99231 1.07561 2.36620 -0.13875 -0.11663 -2.62158 2.15907 -0.97124 -2.88221 0.27066 -0.40882 2.74406 2.24691 -0.89732 -2.80984 0.32911 -0.28896 2.84999 -0.01105 3.13454 3.11940 -0.01820 -0.17359 2.97563 -2.32407 0.82515 1.85625 -1.27772 3.11376 -0.00001 -0.03551 3.13390 3.13690 -0.01140 0.00278 3.13766 3.14024 0.04220 -0.02867 -3.12670 0.02451 -3.14050 -3.11035 0.00783 -3.11434 0.03908 -0.01509 3.13833 -0.01836 3.11118 -3.13663 -0.00708 -3.08781 0.05289 0.00327 -3.13922 3.09248 -0.05547 0.00434 3.13958 -0.00743 -3.14038 3.13508 0.00213 -0.00791 3.13394 3.14004 -0.00129 0.00393 -3.13472 3.13682 -0.00183 0.00384 -3.14070 -3.13802 0.00063 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.11677 -2.62154 2.15880 -0.97145 -2.88247 0.27047 -0.40918 2.74377 2.24808 -0.89628 -2.80876 0.33007 -0.28805 2.85078 -0.01117 3.13453 3.11921 -0.01827 -0.17358 2.97568 -2.32410 0.82516 1.85632 -1.27761 3.11388 0.00003 -0.03543 3.13390 3.13686 -0.01143 0.00278 3.13768 3.14004 0.04210 -0.02879 -3.12673 0.02445 -3.14052 -3.11043 0.00779 -3.11420 0.03920 -0.01506 3.13835 -0.01832 3.11124 -3.13662 -0.00706 -3.08804 0.05265 0.00316 -3.13933 3.09269 -0.05522 0.00443 3.13970 -0.00738 -3.14037 3.13513 0.00214 -0.00792 3.13397 3.14000 -0.00130 0.00396 -3.13459 3.13688 -0.00167 0.00379 -3.14085 -3.13810 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.002797 0.000830 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.063083e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2635.2400922185 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 -0.0565390043 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.931265 0.000000 6.664042 7.258345 0.000000 5.366166 6.831655 2.259963 0.000000 7.129932 7.341542 5.052630 5.195952 0.000000 4.334919 5.201187 3.604078 3.181846 7.112286 0.000000 3.169045 4.113109 3.722953 2.992955 6.039311 1.515542 0.000000 4.669790 5.256946 2.327949 2.408301 5.719301 1.531439 1.526500 0.000000 5.024855 5.238424 4.534572 4.614472 8.158716 1.516350 2.620541 2.584310 0.000000 4.868091 6.348746 4.126701 3.156494 7.889943 1.515023 2.591897 2.640943 2.535005 0.000000 2.726436 2.707063 4.722741 4.314677 6.185771 2.613185 1.473475 2.578275 3.044821 3.872570 0.000000 5.453041 6.412093 1.355043 1.217333 5.142545 2.629126 2.591072 1.475607 3.867975 3.074264 3.798228 0.000000 1.749239 1.751954 5.916857 5.210473 6.626618 3.693495 2.490609 3.822967 4.083768 4.723995 1.330251 4.906578 0.000000 7.693605 8.486649 1.447018 2.697109 4.956934 4.886707 4.952281 3.682231 5.908280 5.131587 6.007663 2.396187 7.119174 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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:3.6627,-.5952,1.7092;4.4253,-1.5918,-.9399;-1.6293,2.4108,-1.0052;-.949,2.0855,1.1253;-2.851,-2.4664,-.5059;1.849,2.8614,-.1759;1.7711,1.3732,.0999;.6478,2.0547,-.6773;2.7947,3.3772,-1.2431;1.6971,3.8019,1.0022;2.6274,.4043,-.6065;-.6869,2.1773,-.0599;3.4475,-.4647,-.0219;-3.0074,2.4877,-.5706;-3.599,1.135,-.2436;-2.9314,-.0464,-.5543;-4.8518,1.077,.3781;-3.4987,-1.2697,-.2045;-5.4228,-.1553,.6856;-4.7441,-1.343,.4061;-1.4955,-2.5929,-.2065;-.7467,-3.4181,-1.0419;-.9169,-1.9811,.906;.6006,-3.6366,-.7563;.4328,-2.2014,1.1735;1.1958,-3.0286,.3491;1.5186,1.1224,1.1237;.6247,1.8855,-1.7463;3.8016,3.4851,-.8277;2.8521,2.7172,-2.11;2.4648,4.3617,-1.5873;1.054,3.3945,1.7815;2.6816,3.9972,1.4378;1.2788,4.7581,.6726;2.6021,.3973,-1.6904;-3.0829,3.1578,.2872;-3.5265,2.9429,-1.4144;-1.9653,-.0309,-1.0411;-5.3736,1.9953,.6252;-6.3936,-.1957,1.1661;-5.1612,-2.3088,.6638;-1.2228,-3.8778,-1.8998;-1.5071,-1.3399,1.5481;1.1856,-4.2777,-1.406;.8865,-1.7218,2.0327;2.244,-3.1956,.5639; 0.2369538 0.1339291 0.0959455 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= 1.03D-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= 721 721 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70226060900 -1958.70226060895 0.000000000045 -1958.70226061 2 1.952058545011e+03 -9.875735803211e+03 3.329777796203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14199 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.18D-14 1.00D-09 XBig12= 3.20D+02 6.22D+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= 4.07D+01 1.05D+00. 138 vectors produced by pass 2 Test12= 6.18D-14 1.00D-09 XBig12= 3.21D-01 4.66D-02. 138 vectors produced by pass 3 Test12= 6.18D-14 1.00D-09 XBig12= 1.27D-03 2.61D-03. 138 vectors produced by pass 4 Test12= 6.18D-14 1.00D-09 XBig12= 4.59D-06 2.12D-04. 131 vectors produced by pass 5 Test12= 6.18D-14 1.00D-09 XBig12= 9.73D-09 8.14D-06. 51 vectors produced by pass 6 Test12= 6.18D-14 1.00D-09 XBig12= 1.57D-11 3.07D-07. 3 vectors produced by pass 7 Test12= 6.18D-14 1.00D-09 XBig12= 2.15D-14 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 875 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.824 -53.774 406.418 -11.612 18.200 350.104 460.230 -51.883 420.945 -9.809 21.278 383.656 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129107.700S 2023-05-11T18:04:06.000 -101.57305 -101.57177 -19.17866 -19.17030 -19.12483 -10.31676 -10.28703 -10.24245 -10.24230 -10.23490 -10.20692 -10.20020 -10.19844 -10.19548 -10.19521 -10.18179 -10.17911 -10.17890 -10.17856 -10.17741 -10.17727 -10.17662 -10.17591 -10.17228 -10.15945 -10.15756 -9.48768 -9.48627 -7.25242 -7.25112 -7.24238 -7.24209 -7.24088 -7.24072 -1.11836 -1.08390 -1.03341 -0.92382 -0.89248 -0.87318 -0.85865 -0.84381 -0.79210 -0.77275 -0.76619 -0.75466 -0.74637 -0.73543 -0.71578 -0.69233 -0.65665 -0.64055 -0.61972 -0.60984 -0.59054 -0.58289 -0.56176 -0.55510 -0.54883 -0.51999 -0.51296 -0.50215 -0.49225 -0.48857 -0.47992 -0.47935 -0.47717 -0.46962 -0.45260 -0.44768 -0.44227 -0.43716 -0.43559 -0.42922 -0.41983 -0.41188 -0.41093 -0.40466 -0.40232 -0.39904 -0.38689 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1.71092 1.71391 1.72510 1.72817 1.73979 1.74363 1.75134 1.75845 1.76334 1.76634 1.77356 1.77702 1.79514 1.80230 1.81127 1.81509 1.82151 1.83464 1.84637 1.85739 1.86202 1.87033 1.88211 1.88717 1.90262 1.91129 1.91577 1.91780 1.92449 1.93340 1.93587 1.94379 1.94655 1.95757 1.96174 1.97060 1.97727 1.99022 1.99529 1.99982 2.00506 2.01174 2.01941 2.02226 2.02909 2.03291 2.04219 2.04752 2.05401 2.07603 2.08630 2.09642 2.09793 2.10343 2.11988 2.13224 2.14273 2.15831 2.16438 2.17715 2.19534 2.20255 2.23987 2.24134 2.24418 2.26033 2.27311 2.28247 2.28575 2.30473 2.31672 2.33022 2.34254 2.34869 2.35472 2.36008 2.36987 2.39362 2.40540 2.41367 2.41986 2.42892 2.44521 2.45744 2.47241 2.48296 2.49570 2.50013 2.51084 2.52044 2.52772 2.53386 2.53989 2.55123 2.55599 2.56823 2.58184 2.61759 2.62136 2.62831 2.64014 2.64814 2.65746 2.66639 2.67023 2.67358 2.68120 2.68444 2.71169 2.71785 2.72445 2.72902 2.73881 2.74762 2.75165 2.76095 2.76419 2.77531 2.77707 2.78466 2.79480 2.80384 2.80809 2.81165 2.81597 2.82048 2.83826 2.84209 2.84671 2.85183 2.86555 2.87197 2.88061 2.88933 2.89143 2.90428 2.92318 2.92696 2.93778 2.94081 2.95322 2.95710 2.97136 2.98678 2.99625 3.00668 3.02069 3.03253 3.06041 3.06639 3.07377 3.09492 3.10518 3.11623 3.12190 3.12492 3.15520 3.15843 3.17097 3.18451 3.19168 3.20431 3.21648 3.22526 3.25406 3.27625 3.28623 3.30930 3.35707 3.36759 3.38379 3.38761 3.40224 3.41840 3.45803 3.48288 3.53172 3.54964 3.56209 3.58366 3.61179 3.62430 3.64289 3.65692 3.66352 3.69648 3.70550 3.73532 3.79384 3.80802 3.83142 3.84373 3.85046 3.86188 3.94949 3.99907 4.00839 4.04106 4.04532 4.11088 4.13604 4.14307 4.16263 4.18000 4.18562 4.22750 4.24113 4.31432 4.32132 4.53836 4.55824 4.84570 4.85369 5.10054 5.13731 5.15508 5.28979 5.41820 5.43739 5.66527 5.86471 5.89569 9.78793 9.80994 23.54425 23.59631 23.62928 23.80276 23.83994 23.87486 23.88769 23.95107 23.96521 23.97060 23.97517 23.98293 23.99762 24.01456 24.07807 24.08153 24.09732 24.10618 24.19036 24.19553 24.20210 25.93665 25.98177 26.00944 26.12394 26.62195 26.71828 49.93358 49.98258 50.02544 215.78417 215.80933 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 0.068968 0.235333 0.047395 -0.296721 -0.042640 0.464958 0.728893 -0.092469 -0.520909 -0.567509 -1.407480 -0.843051 0.191403 -0.053077 0.440280 0.644518 -0.437970 -0.796570 -0.168398 -0.232306 -0.741927 -0.133320 0.367297 -0.500578 0.102152 0.004354 0.187837 0.204376 0.162386 0.156926 0.168141 0.158673 0.163692 0.163905 0.209011 0.218141 0.219878 0.183241 0.162956 0.170810 0.165141 0.164372 0.180642 0.169445 0.175654 0.154148 -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 0.068968 0.235333 0.047395 -0.296721 -0.042640 0.464958 0.916731 0.111907 -0.033455 -0.081239 -1.198469 -0.843051 0.191403 0.384942 0.440280 0.827759 -0.275014 -0.796570 0.002412 -0.067166 -0.741927 0.031051 0.547939 -0.331132 0.277806 0.158502 -0.00000 -1.58227677e-01 1.76918217e+00 -1.04246314e+00 4.53824316e+02 -5.37741673e+01 4.06418194e+02 -1.16122706e+01 1.81996071e+01 3.50104174e+02 -4.9765 -0.0028 -0.0026 -0.0025 3.0501 6.9270 20.1075 21.7631 24.9484 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 19.9196 21.7290 24.8753 33.2042 43.6174 50.2256 72.9513 78.5709 82.2766 89.8445 138.5431 152.2241 174.3835 185.0564 202.3671 209.0913 231.7235 234.5734 242.4231 263.7266 286.2444 312.6101 319.4669 325.5250 357.0394 381.6660 398.1259 408.8383 421.4360 445.1912 452.0624 467.6152 497.3475 504.0680 541.1808 547.4990 582.9062 605.1866 626.9191 636.6482 642.9835 664.0274 703.4032 707.3037 727.1591 739.6777 762.7300 780.0171 803.0375 828.5757 838.8901 845.8128 854.8430 888.9193 891.7329 917.9881 918.5895 923.4525 948.5756 982.4986 983.3965 988.6344 992.2815 994.0486 1010.1233 1013.2941 1014.0636 1014.4498 1028.1684 1042.9688 1051.9938 1071.2579 1100.7537 1101.2889 1108.9245 1126.9704 1161.4210 1169.6462 1176.5567 1178.9279 1183.6067 1191.3787 1233.4144 1252.0484 1271.1330 1301.1170 1304.6034 1307.5339 1313.0117 1328.8308 1347.6230 1351.8826 1376.8902 1398.0601 1411.9350 1420.6829 1451.1743 1467.8774 1471.2336 1472.6099 1477.6383 1481.5382 1486.6336 1497.7073 1513.7782 1517.8816 1620.1147 1624.5369 1637.6829 1645.0832 1672.5102 1699.3891 3023.9383 3027.5682 3074.4958 3079.8867 3083.0454 3110.2636 3121.7592 3129.5145 3163.5182 3169.6259 3174.1902 3180.0508 3182.6875 3183.3843 3184.7996 3192.1591 3198.1562 3199.8641 3202.3047 3204.2571 7.2329 5.7559 4.9996 5.0117 5.0538 7.1568 7.3593 8.0458 7.6216 5.4731 3.5489 3.1953 4.2491 2.1866 3.5113 1.6809 2.4450 4.5233 2.5043 3.9998 4.5452 3.0794 5.1572 6.5231 3.7518 5.8818 3.0823 4.2277 2.9928 3.7103 3.0458 4.8092 3.3264 4.2083 3.8868 3.4308 7.7667 5.8360 6.0059 6.7566 5.1626 4.1612 2.3732 2.3325 3.8332 3.7141 4.5259 1.6586 1.7767 5.5741 1.2780 4.7966 4.7559 1.5771 1.4469 3.1240 1.4438 1.5106 3.4849 3.2110 1.5469 1.3570 1.5468 1.3353 1.6311 2.7467 1.7029 6.0675 2.1110 2.0850 2.1144 1.5880 1.6040 1.5057 1.9751 1.8901 2.1726 3.0315 1.1463 1.8345 1.1473 1.1657 3.6364 2.0924 4.1989 1.3391 1.3236 1.9188 2.0379 2.5768 1.8114 2.1222 1.3670 1.5090 1.3300 1.2382 1.8697 2.3740 1.0639 1.1374 1.0580 2.3220 1.0475 1.2154 2.2549 2.4055 5.9361 5.9301 6.2092 5.8895 7.8190 11.1702 1.0376 1.0384 1.0587 1.1023 1.1018 1.1011 1.1080 1.0983 1.0891 1.0884 1.0872 1.0895 1.0885 1.0884 1.0924 1.0927 1.0948 1.0959 1.0911 1.0969 0.0017 0.0016 0.0018 0.0033 0.0057 0.0106 0.0231 0.0293 0.0304 0.0260 0.0401 0.0436 0.0761 0.0441 0.0847 0.0433 0.0774 0.1466 0.0867 0.1639 0.2194 0.1773 0.3101 0.4073 0.2818 0.5048 0.2879 0.4163 0.3132 0.4333 0.3667 0.6196 0.4848 0.6300 0.6707 0.6059 1.5548 1.2593 1.3908 1.6135 1.2575 1.0810 0.6918 0.6875 1.1942 1.1973 1.5513 0.5946 0.6750 2.2547 0.5299 2.0218 2.0476 0.7343 0.6779 1.5511 0.7178 0.7590 1.8475 1.8263 0.8814 0.7814 0.8973 0.7774 0.9805 1.6616 1.0317 3.6790 1.3148 1.3363 1.3787 1.0737 1.1450 1.0760 1.4310 1.4144 1.7266 2.4436 0.9349 1.5022 0.9470 0.9749 3.2594 1.9326 3.9973 1.3357 1.3272 1.9328 2.0700 2.6808 1.9382 2.2851 1.5269 1.7377 1.5622 1.4724 2.3199 3.0137 1.3568 1.4532 1.3611 3.0028 1.3640 1.6064 3.0444 3.2653 9.1800 9.2208 9.8117 9.3909 12.8867 19.0063 5.5904 5.6080 5.8960 6.1604 6.1704 6.2757 6.3621 6.3378 6.4216 6.4425 6.4538 6.4913 6.4966 6.4986 6.5284 6.5603 6.5974 6.6115 6.5921 6.6353 0.5056 0.3212 0.7040 1.3045 0.4284 3.2575 1.1804 0.3896 1.5471 0.1876 2.1819 2.3417 1.2821 0.2493 2.3290 1.0466 1.4437 1.2049 1.0638 1.8819 5.0946 33.6357 0.4192 4.9770 9.1197 9.9144 3.7372 3.5252 0.4666 6.9956 15.3529 14.7331 24.5993 8.6163 5.3613 28.2790 0.8857 5.3138 1.1093 27.7784 9.6999 3.1375 65.2064 44.7532 11.3808 1.9845 48.0542 204.9119 43.1118 84.5068 4.7374 56.2115 167.2300 86.3107 5.5423 62.2780 7.2139 12.1778 20.0130 33.4571 14.7513 0.2649 19.4424 0.8216 50.0243 0.2336 3.6981 2.7429 7.3792 19.0609 25.8340 51.2455 35.7466 22.9577 99.9141 315.8351 273.2877 227.2762 1.0665 47.7955 8.8038 54.6226 235.6788 64.9007 507.3698 22.3235 26.9413 27.5370 40.3115 29.0763 7.7736 3.4616 82.0824 67.4706 14.6368 9.8592 89.4568 25.5229 2.7950 79.2636 8.7514 16.9336 24.4615 4.8290 244.8868 27.6370 236.1784 24.9828 6.8959 70.9126 17.8464 618.6421 22.6187 78.2537 26.8329 13.1723 75.5845 34.7210 6.7617 19.1115 0.7752 4.7607 5.6464 7.2302 4.2865 6.0400 18.0884 16.4165 13.6756 5.9134 1.9886 2.3073 -0.01 0.02 0.10 0.17 0.07 0.13 0.02 -0.07 -0.03 0.01 -0.07 -0.03 -0.11 -0.03 0.06 -0.01 -0.00 -0.05 0.05 0.01 0.01 0.02 -0.07 -0.02 -0.03 -0.00 -0.07 -0.06 0.04 -0.09 0.10 0.02 0.05 0.02 -0.08 -0.03 0.09 0.03 0.09 0.02 -0.03 -0.03 -0.01 -0.00 0.02 -0.06 -0.02 0.01 0.03 0.05 0.09 -0.07 -0.00 0.06 0.01 0.07 0.14 -0.04 0.04 0.13 -0.09 -0.02 -0.04 -0.15 -0.03 -0.09 -0.00 -0.01 -0.09 -0.13 -0.02 -0.19 0.02 0.00 -0.20 -0.04 -0.01 -0.25 0.05 0.04 0.02 0.03 -0.11 -0.02 -0.04 0.05 -0.08 -0.01 -0.03 -0.05 -0.07 -0.03 -0.10 -0.04 0.04 -0.07 -0.07 0.10 -0.10 -0.10 0.01 -0.13 0.16 0.03 0.05 0.04 0.01 -0.06 0.03 -0.05 -0.05 -0.08 -0.06 -0.04 0.06 0.07 0.10 0.03 0.10 0.19 -0.05 0.06 0.17 -0.21 -0.04 -0.05 0.04 -0.00 -0.06 -0.18 -0.03 -0.23 0.08 0.01 -0.24 -0.03 -0.00 -0.32 0.13 0.03 -0.05 0.08 0.04 -0.08 0.01 -0.02 -0.03 -0.06 -0.15 -0.03 -0.04 0.00 0.08 -0.02 -0.07 0.10 -0.02 -0.08 0.01 -0.00 -0.05 0.02 0.00 -0.00 0.16 -0.06 -0.14 0.15 0.00 -0.04 -0.02 -0.02 -0.08 -0.02 0.07 0.00 -0.05 -0.00 0.00 -0.07 -0.03 0.02 -0.07 -0.04 0.00 -0.04 -0.04 0.04 -0.08 -0.05 0.02 0.01 -0.05 0.05 -0.05 -0.05 0.04 0.00 -0.03 0.03 0.06 -0.06 -0.07 0.13 0.01 0.16 -0.04 -0.06 -0.05 0.11 0.02 0.18 -0.05 -0.01 0.08 0.02 -0.04 -0.14 -0.01 0.03 0.01 0.01 -0.01 -0.02 0.19 0.04 0.04 0.13 0.01 0.01 0.20 -0.09 -0.18 0.11 -0.08 -0.16 0.19 -0.06 -0.12 0.19 -0.03 -0.04 -0.02 -0.01 0.01 -0.08 0.03 0.00 -0.09 -0.04 -0.02 -0.03 -0.03 0.05 -0.10 -0.05 0.07 -0.06 -0.05 0.05 0.04 -0.09 -0.17 0.20 0.04 0.25 -0.09 -0.08 -0.13 0.17 0.05 0.28 -0.12 -0.01 0.10 0.01 -0.02 0.05 0.02 -0.07 -0.03 0.03 -0.02 0.06 -0.04 -0.06 0.02 -0.04 0.06 0.05 -0.15 -0.02 -0.01 0.03 -0.06 -0.01 0.00 -0.03 0.02 -0.01 0.01 -0.01 0.05 -0.03 -0.02 0.03 -0.06 -0.02 0.01 -0.04 0.03 -0.03 -0.05 -0.00 0.02 -0.03 0.04 -0.06 0.02 0.03 -0.01 -0.01 0.04 -0.11 0.10 -0.00 0.15 0.06 0.03 -0.06 0.15 -0.01 0.20 0.14 0.00 0.10 0.04 0.00 -0.09 0.01 -0.13 0.02 0.05 0.08 -0.14 -0.01 -0.18 0.07 0.03 0.03 -0.08 0.00 -0.10 0.02 -0.08 -0.02 -0.00 -0.01 0.03 -0.01 0.00 -0.03 0.07 0.02 -0.01 0.05 0.03 -0.01 0.05 -0.06 -0.01 0.01 -0.03 -0.05 0.06 -0.00 -0.00 0.04 -0.08 -0.05 0.01 -0.06 0.07 -0.09 -0.03 -0.02 -0.09 -0.06 0.06 -0.22 0.12 -0.01 0.23 0.21 -0.03 0.32 0.19 -0.01 0.14 0.00 -0.19 0.05 0.08 0.19 -0.22 -0.03 -0.28 0.15 0.03 0.09 -0.12 -0.01 -0.14 0.06 0.06 0.04 0.03 0.02 -0.04 0.04 -0.02 0.05 0.15 0.06 -0.13 0.10 0.02 0.05 -0.12 -0.02 -0.03 -0.09 0.03 -0.02 -0.00 -0.03 -0.09 0.02 -0.09 -0.06 -0.17 0.01 0.03 -0.13 0.02 -0.03 0.01 0.00 -0.06 0.09 0.03 -0.01 0.02 -0.01 0.05 0.20 -0.03 0.03 0.06 -0.02 0.05 -0.01 -0.05 -0.02 0.02 -0.01 0.02 -0.09 -0.05 -0.05 -0.07 -0.03 -0.03 -0.12 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oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/water/CONF6/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Permethrin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2635.2400922185 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 -0.0565390043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931265 0.000000 6.664042 7.258345 0.000000 5.366166 6.831655 2.259963 0.000000 7.129932 7.341542 5.052630 5.195952 0.000000 4.334919 5.201187 3.604078 3.181846 7.112286 0.000000 3.169045 4.113109 3.722953 2.992955 6.039311 1.515542 0.000000 4.669790 5.256946 2.327949 2.408301 5.719301 1.531439 1.526500 0.000000 5.024855 5.238424 4.534572 4.614472 8.158716 1.516350 2.620541 2.584310 0.000000 4.868091 6.348746 4.126701 3.156494 7.889943 1.515023 2.591897 2.640943 2.535005 0.000000 2.726436 2.707063 4.722741 4.314677 6.185771 2.613185 1.473475 2.578275 3.044821 3.872570 0.000000 5.453041 6.412093 1.355043 1.217333 5.142545 2.629126 2.591072 1.475607 3.867975 3.074264 3.798228 0.000000 1.749239 1.751954 5.916857 5.210473 6.626618 3.693495 2.490609 3.822967 4.083768 4.723995 1.330251 4.906578 0.000000 7.693605 8.486649 1.447018 2.697109 4.956934 4.886707 4.952281 3.682231 5.908280 5.131587 6.007663 2.396187 7.119174 0.000000 7.716133 8.503495 2.467284 3.130384 3.687557 5.715387 5.386290 4.366756 6.848777 6.059128 6.279573 3.098429 7.229150 1.512182 0.000000 6.993342 7.527193 2.817219 3.360902 2.421822 5.608119 4.955473 4.152098 6.706994 6.217338 5.577284 3.197948 6.414738 2.535232 1.392041 0.000000 8.778682 9.742951 3.751963 4.099623 4.164184 6.956440 6.635348 5.684619 8.147917 7.120620 7.573669 4.330015 8.450758 2.508376 1.399810 2.412327 0.000000 7.443341 7.964640 4.205038 4.418912 1.393714 6.757634 5.903292 5.335575 7.891758 7.360332 6.363448 4.450741 6.995113 3.807011 2.407094 1.393109 2.770808 0.000000 9.153547 10.084200 4.882072 5.022860 3.657138 7.919728 7.377756 6.602501 9.150191 8.151895 8.172399 5.331571 8.903824 3.794440 2.419628 2.784981 1.392580 2.395000 0.000000 8.540026 9.271081 5.077909 5.164731 2.382819 7.841262 7.065383 6.464533 9.046221 8.265296 7.643162 5.391719 8.249693 4.317889 2.806025 2.426835 2.422550 1.388973 1.396112 0.000000 5.853864 6.049513 5.068864 4.894905 1.393907 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4.625708 5.031362 7.871943 2.183539 2.803300 2.711217 1.091060 3.492290 2.767700 4.125355 3.852135 6.062638 6.899489 6.595930 8.260195 7.736870 9.194574 8.973199 7.121941 7.192630 6.736101 6.875451 6.389594 6.465605 3.844243 2.405217 1.770700 0.000000 6.072351 6.301371 4.572319 4.918668 8.720658 2.149927 3.501291 3.074455 1.093966 2.758250 4.080375 4.127659 5.168231 5.872815 6.999022 7.043951 8.257384 8.317972 9.369281 9.406682 8.121433 8.434274 7.608113 8.254622 7.404447 7.744456 4.328732 3.089139 1.769906 1.768569 0.000000 4.767444 6.605667 3.991647 2.481165 7.404781 2.178878 2.725314 2.829443 3.489794 1.089509 4.137545 2.811267 4.886111 4.780103 5.554840 5.760107 6.497590 6.813678 7.466653 7.612713 6.804493 7.591134 5.792006 7.488788 5.662973 6.582356 2.410572 3.860945 3.790224 4.340016 3.778193 0.000000 4.703904 6.319052 5.202724 4.115072 8.727270 2.141706 3.082848 3.518991 2.753923 1.094102 4.134085 4.111203 4.756606 6.219053 7.103851 7.198934 8.148787 8.284561 9.137317 9.204530 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0.2369538 0.1339291 0.0959455 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= 1.03D-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= 721 721 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70226060907 -1958.70226060903 0.000000000035 -1958.70226061 2 1.952058545021e+03 -9.875735803443e+03 3.329777796425e+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. PT1537.100S 2023-05-11T18:07:22.000 -101.57305 -101.57177 -19.17866 -19.17030 -19.12483 -10.31676 -10.28703 -10.24245 -10.24230 -10.23490 -10.20692 -10.20020 -10.19844 -10.19548 -10.19521 -10.18179 -10.17911 -10.17890 -10.17856 -10.17741 -10.17727 -10.17662 -10.17591 -10.17228 -10.15945 -10.15756 -9.48768 -9.48627 -7.25242 -7.25112 -7.24238 -7.24209 -7.24088 -7.24072 -1.11836 -1.08390 -1.03341 -0.92382 -0.89248 -0.87318 -0.85865 -0.84381 -0.79210 -0.77275 -0.76619 -0.75466 -0.74637 -0.73543 -0.71578 -0.69233 -0.65665 -0.64055 -0.61972 -0.60984 -0.59054 -0.58289 -0.56176 -0.55510 -0.54883 -0.51999 -0.51296 -0.50215 -0.49225 -0.48857 -0.47992 -0.47935 -0.47717 -0.46962 -0.45260 -0.44768 -0.44227 -0.43716 -0.43559 -0.42922 -0.41983 -0.41188 -0.41093 -0.40466 -0.40232 -0.39904 -0.38689 -0.38049 -0.37827 -0.37420 -0.36727 -0.36142 -0.36119 -0.35414 -0.34875 -0.34661 -0.33821 -0.33341 -0.32337 -0.32226 -0.32067 -0.30219 -0.28931 -0.26822 -0.26130 -0.25626 -0.24666 -0.23119 -0.03016 -0.02785 -0.02346 -0.01900 -0.01210 -0.00992 -0.00556 0.00414 0.01377 0.01490 0.01825 0.02116 0.02775 0.03079 0.03814 0.03875 0.04160 0.04510 0.04673 0.05094 0.05433 0.05985 0.06112 0.06641 0.06857 0.06921 0.07321 0.07631 0.08272 0.08425 0.08819 0.09058 0.09330 0.09782 0.10208 0.10415 0.10437 0.11052 0.11278 0.11421 0.11871 0.12087 0.12361 0.12561 0.12823 0.12850 0.13142 0.13175 0.13409 0.13691 0.14052 0.14562 0.14670 0.15004 0.15124 0.15412 0.15561 0.15952 0.16067 0.16316 0.16552 0.16806 0.17055 0.17408 0.17699 0.17752 0.18378 0.18636 0.18976 0.19360 0.19508 0.19735 0.19875 0.20171 0.20479 0.20656 0.20707 0.20863 0.21332 0.21593 0.21871 0.22085 0.22240 0.22479 0.22887 0.22977 0.23088 0.23530 0.23570 0.23801 0.23925 0.23996 0.24521 0.24671 0.24708 0.24952 0.25245 0.25645 0.26030 0.26054 0.26062 0.26580 0.26684 0.26895 0.27099 0.27515 0.27757 0.27926 0.27947 0.28284 0.28556 0.29006 0.29137 0.29343 0.29689 0.29891 0.30068 0.30191 0.30553 0.31003 0.31282 0.31478 0.31820 0.32141 0.32638 0.32917 0.33249 0.33527 0.34136 0.34236 0.34430 0.35343 0.35698 0.35918 0.36429 0.36686 0.36844 0.37167 0.37536 0.38132 0.38346 0.38369 0.38902 0.39271 0.39952 0.40511 0.40988 0.41018 0.42076 0.42263 0.44043 0.44714 0.45369 0.46002 0.46385 0.47130 0.47446 0.47769 0.48255 0.48927 0.49519 0.49895 0.50979 0.51284 0.51739 0.52215 0.52328 0.53397 0.53687 0.54347 0.55109 0.55449 0.55658 0.56384 0.57171 0.57439 0.57951 0.58157 0.58250 0.58836 0.59662 0.59814 0.60260 0.60630 0.61251 0.61961 0.62198 0.62786 0.63215 0.63746 0.64212 0.64963 0.65463 0.65542 0.66482 0.66526 0.67387 0.67621 0.67805 0.68367 0.68706 0.69411 0.69660 0.69810 0.70330 0.70453 0.70847 0.71188 0.71808 0.71968 0.72076 0.72492 0.73102 0.73323 0.74219 0.74861 0.75113 0.75421 0.75688 0.76139 0.76614 0.76761 0.77030 0.77502 0.78170 0.78304 0.79218 0.79362 0.79833 0.80731 0.81152 0.81483 0.82083 0.82396 0.83048 0.83327 0.84294 0.84507 0.85114 0.85740 0.86136 0.86622 0.87095 0.88274 0.89220 0.89389 0.89422 0.90307 0.90435 0.91024 0.92529 0.93176 0.93557 0.93948 0.94567 0.95138 0.96296 0.96488 0.96789 0.97402 0.98031 0.98875 0.99043 0.99902 1.01705 1.01989 1.02328 1.03084 1.03961 1.04278 1.04580 1.05502 1.05990 1.07043 1.08526 1.08626 1.08916 1.09484 1.10227 1.10462 1.10697 1.12481 1.13468 1.13685 1.14667 1.15173 1.16252 1.17205 1.18230 1.18680 1.20646 1.21205 1.21572 1.23594 1.24135 1.26326 1.28089 1.28772 1.30573 1.30956 1.31469 1.31807 1.33348 1.34133 1.35063 1.35763 1.37156 1.37784 1.39748 1.41299 1.42237 1.42447 1.44072 1.44836 1.46269 1.46915 1.47710 1.48297 1.48674 1.50225 1.51001 1.52140 1.52573 1.52785 1.53603 1.54507 1.54708 1.55555 1.56513 1.56757 1.57167 1.58626 1.58689 1.59447 1.59899 1.60394 1.61473 1.61730 1.63277 1.64328 1.64771 1.65114 1.66250 1.66906 1.67349 1.67814 1.68232 1.68845 1.69366 1.69971 1.71092 1.71391 1.72510 1.72817 1.73979 1.74363 1.75134 1.75845 1.76334 1.76634 1.77356 1.77702 1.79514 1.80230 1.81127 1.81509 1.82151 1.83464 1.84637 1.85739 1.86202 1.87033 1.88211 1.88717 1.90262 1.91129 1.91577 1.91780 1.92449 1.93340 1.93587 1.94379 1.94655 1.95757 1.96174 1.97060 1.97727 1.99022 1.99529 1.99982 2.00506 2.01174 2.01941 2.02226 2.02909 2.03291 2.04219 2.04752 2.05401 2.07603 2.08630 2.09642 2.09793 2.10343 2.11988 2.13224 2.14273 2.15831 2.16438 2.17715 2.19534 2.20255 2.23987 2.24134 2.24418 2.26033 2.27311 2.28247 2.28575 2.30473 2.31672 2.33022 2.34254 2.34869 2.35472 2.36008 2.36987 2.39362 2.40540 2.41367 2.41986 2.42892 2.44521 2.45744 2.47241 2.48296 2.49570 2.50013 2.51084 2.52044 2.52772 2.53386 2.53989 2.55123 2.55599 2.56823 2.58184 2.61759 2.62136 2.62831 2.64014 2.64814 2.65746 2.66639 2.67023 2.67358 2.68120 2.68444 2.71169 2.71785 2.72445 2.72902 2.73881 2.74762 2.75165 2.76095 2.76419 2.77531 2.77707 2.78466 2.79480 2.80384 2.80809 2.81165 2.81597 2.82048 2.83826 2.84209 2.84671 2.85183 2.86555 2.87197 2.88061 2.88933 2.89143 2.90428 2.92318 2.92696 2.93778 2.94081 2.95322 2.95710 2.97136 2.98678 2.99625 3.00668 3.02069 3.03253 3.06041 3.06639 3.07377 3.09492 3.10518 3.11623 3.12190 3.12492 3.15520 3.15843 3.17097 3.18451 3.19168 3.20431 3.21648 3.22526 3.25406 3.27625 3.28623 3.30930 3.35707 3.36759 3.38379 3.38761 3.40224 3.41840 3.45803 3.48288 3.53172 3.54964 3.56209 3.58366 3.61179 3.62430 3.64289 3.65692 3.66352 3.69648 3.70550 3.73532 3.79384 3.80802 3.83142 3.84373 3.85046 3.86188 3.94949 3.99907 4.00839 4.04106 4.04532 4.11088 4.13604 4.14307 4.16263 4.18000 4.18562 4.22750 4.24113 4.31432 4.32132 4.53836 4.55824 4.84570 4.85369 5.10054 5.13731 5.15508 5.28979 5.41820 5.43739 5.66527 5.86471 5.89569 9.78793 9.80994 23.54425 23.59631 23.62928 23.80276 23.83994 23.87486 23.88769 23.95107 23.96521 23.97060 23.97517 23.98293 23.99762 24.01456 24.07807 24.08153 24.09732 24.10618 24.19036 24.19553 24.20210 25.93665 25.98177 26.00944 26.12394 26.62195 26.71828 49.93358 49.98258 50.02544 215.78417 215.80933 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 0.068968 0.235333 0.047395 -0.296721 -0.042640 0.464958 0.728893 -0.092469 -0.520909 -0.567509 -1.407480 -0.843051 0.191403 -0.053077 0.440280 0.644518 -0.437970 -0.796570 -0.168398 -0.232306 -0.741927 -0.133320 0.367297 -0.500578 0.102152 0.004354 0.187837 0.204376 0.162386 0.156926 0.168141 0.158673 0.163692 0.163905 0.209011 0.218141 0.219878 0.183241 0.162956 0.170810 0.165141 0.164372 0.180642 0.169445 0.175654 0.154148 -0.00000 -0.4022 4.4968 -2.6497 5.2349 -160.1838 -160.2745 -166.7594 -2.9399 -6.0439 -3.0872 2.2221 2.1314 -4.3535 -2.9399 -6.0439 -3.0872 -113.7027 64.8544 -8.2344 14.7355 62.1420 23.0076 22.9406 -6.5766 -28.8543 10.1807 -8583.8919 -4926.1235 -982.2267 -121.3944 -228.3796 -132.1748 81.7978 30.5143 2.8100 -2166.3309 -1660.5216 -996.2205 -40.0142 -13.0371 -6.8151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction Permethrin CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7022606 RMSD=1.656e-10 Dipole=-0.4533486,-1.8626725,0.7527929 Quadrupole=2.148527,1.7157645,-3.8642915,1.4534242,4.4750146,-2.1704018 PG=C01 [X(C21H20Cl2O3)] 0 3.6799973353 0.2556192307 -1.5518041283 0 4.5325712041 0.696183418 1.2179136989 0 -2.0709817394 -2.267658765 0.6772673833 0 -1.3038483138 -1.7260301539 -1.3783531582 0 -2.5084064454 2.7584271706 0.9532987255 0 1.3115182588 -3.1240612761 -0.2253096378 0 1.4718351046 -1.6175209534 -0.2640883729 0 0.2401306477 -2.2266218548 0.4008183815 0 2.1428954529 -3.9413022103 0.7443526901 0 1.0399671315 -3.8344044051 -1.5356411776 0 2.453414687 -0.9166911833 0.5823559392 0 -1.084093173 -2.0408504416 -0.2231498298 0 3.4108039486 -0.1069744929 0.1381359376 0 -3.4348056337 -2.0588101245 0.241115183 0 -3.8017935562 -0.595870729 0.1323787159 0 -2.9652757942 0.4032780327 0.6219882995 0 -5.0170486129 -0.2461361721 -0.4678787891 0 -3.3279402456 1.7397860701 0.4704179592 0 -5.3827945884 1.0931795778 -0.576243198 0 -4.5336870952 2.1015615702 -0.1165569169 0 -1.1437581926 2.7156751651 0.672433204 0 -0.2934608544 3.2731447474 1.624081218 0 -0.6441490448 2.2010204983 -0.5243857413 0 1.0772038761 3.3192051008 1.3713002942 0 0.7287176217 2.2456974183 -0.7590581817 0 1.5936019855 2.8045969354 0.1820464187 0 1.2829523369 -1.1741596015 -1.234912421 0 0.2212579951 -2.2241630389 1.4832482927 0 3.1292070332 -4.1400013651 0.3135189584 0 2.284002765 -3.4413356493 1.7037973267 0 1.6566332877 -4.9032842768 0.9311708509 0 0.4845296439 -3.2149917229 -2.2390951296 0 1.9910060924 -4.1116519445 -2.0000962729 0 0.4711317213 -4.752594833 -1.3584709861 0 2.4067862224 -1.0743159222 1.6540366674 0 -3.5956234301 -2.5672823173 -0.7108268033 0 -4.0360606645 -2.5524457374 1.0050761172 0 -2.0237940343 0.1609049001 1.0967973008 0 -5.6700601354 -1.0214402634 -0.8539595294 0 -6.3251852891 1.3595124785 -1.0408516236 0 -4.7899411514 3.1490198775 -0.2181351823 0 -0.7101292379 3.6629256903 2.5452001069 0 -1.3132713406 1.7680947788 -1.2568765883 0 1.7410415669 3.7517263878 2.1112746316 0 1.1202014804 1.8402924211 -1.684445941 0 2.6592865745 2.8364593608 -0.007812564 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.68,.2556,-1.5518;4.5326,.6962,1.2179;-2.071,-2.2677,.6773;-1.3038,-1.726,-1.3784;-2.5084,2.7584,.9533;1.3115,-3.1241,-.2253;1.4718,-1.6175,-.2641;.2401,-2.2266,.4008;2.1429,-3.9413,.7444;1.04,-3.8344,-1.5356;2.4534,-.9167,.5824;-1.0841,-2.0408,-.2231;3.4108,-.107,.1381;-3.4348,-2.0588,.2411;-3.8018,-.5959,.1324;-2.9653,.4033,.622;-5.017,-.2461,-.4679;-3.3279,1.7398,.4704;-5.3828,1.0932,-.5762;-4.5337,2.1016,-.1166;-1.1438,2.7157,.6724;-.2935,3.2731,1.6241;-.6441,2.201,-.5244;1.0772,3.3192,1.3713;.7287,2.2457,-.7591;1.5936,2.8046,.182;1.283,-1.1742,-1.2349;.2213,-2.2242,1.4832;3.1292,-4.14,.3135;2.284,-3.4413,1.7038;1.6566,-4.9033,.9312;.4845,-3.215,-2.2391;1.991,-4.1117,-2.0001;.4711,-4.7526,-1.3585;2.4068,-1.0743,1.654;-3.5956,-2.5673,-.7108;-4.0361,-2.5524,1.0051;-2.0238,.1609,1.0968;-5.6701,-1.0214,-.854;-6.3252,1.3595,-1.0409;-4.7899,3.149,-.2181;-.7101,3.6629,2.5452;-1.3133,1.7681,-1.2569;1.741,3.7517,2.1113;1.1202,1.8403,-1.6844;2.6593,2.8365,-.0078; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/water/CONF6/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Permethrin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2635.2400922185 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 -0.0565390043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931265 0.000000 6.664042 7.258345 0.000000 5.366166 6.831655 2.259963 0.000000 7.129932 7.341542 5.052630 5.195952 0.000000 4.334919 5.201187 3.604078 3.181846 7.112286 0.000000 3.169045 4.113109 3.722953 2.992955 6.039311 1.515542 0.000000 4.669790 5.256946 2.327949 2.408301 5.719301 1.531439 1.526500 0.000000 5.024855 5.238424 4.534572 4.614472 8.158716 1.516350 2.620541 2.584310 0.000000 4.868091 6.348746 4.126701 3.156494 7.889943 1.515023 2.591897 2.640943 2.535005 0.000000 2.726436 2.707063 4.722741 4.314677 6.185771 2.613185 1.473475 2.578275 3.044821 3.872570 0.000000 5.453041 6.412093 1.355043 1.217333 5.142545 2.629126 2.591072 1.475607 3.867975 3.074264 3.798228 0.000000 1.749239 1.751954 5.916857 5.210473 6.626618 3.693495 2.490609 3.822967 4.083768 4.723995 1.330251 4.906578 0.000000 7.693605 8.486649 1.447018 2.697109 4.956934 4.886707 4.952281 3.682231 5.908280 5.131587 6.007663 2.396187 7.119174 0.000000 7.716133 8.503495 2.467284 3.130384 3.687557 5.715387 5.386290 4.366756 6.848777 6.059128 6.279573 3.098429 7.229150 1.512182 0.000000 6.993342 7.527193 2.817219 3.360902 2.421822 5.608119 4.955473 4.152098 6.706994 6.217338 5.577284 3.197948 6.414738 2.535232 1.392041 0.000000 8.778682 9.742951 3.751963 4.099623 4.164184 6.956440 6.635348 5.684619 8.147917 7.120620 7.573669 4.330015 8.450758 2.508376 1.399810 2.412327 0.000000 7.443341 7.964640 4.205038 4.418912 1.393714 6.757634 5.903292 5.335575 7.891758 7.360332 6.363448 4.450741 6.995113 3.807011 2.407094 1.393109 2.770808 0.000000 9.153547 10.084200 4.882072 5.022860 3.657138 7.919728 7.377756 6.602501 9.150191 8.151895 8.172399 5.331571 8.903824 3.794440 2.419628 2.784981 1.392580 2.395000 0.000000 8.540026 9.271081 5.077909 5.164731 2.382819 7.841262 7.065383 6.464533 9.046221 8.265296 7.643162 5.391719 8.249693 4.317889 2.806025 2.426835 2.422550 1.388973 1.396112 0.000000 5.853864 6.049513 5.068864 4.894905 1.393907 6.398191 5.147328 5.139574 7.424460 7.248986 5.112910 4.840472 5.384873 5.313252 4.280555 2.944088 5.007496 2.400796 4.707559 3.534298 0.000000 5.914396 5.486008 5.895468 5.918382 2.370837 6.849850 5.531733 5.659375 7.665377 7.891713 5.117152 5.681189 5.230183 6.341166 5.431653 4.047088 6.250913 3.590291 5.957767 4.730956 1.392628 0.000000 4.851641 5.665560 4.842408 4.072615 2.443299 5.680720 4.373374 4.608901 6.863340 6.347065 4.532097 4.275250 4.712581 5.149749 4.269035 3.151774 5.011389 2.899156 4.866699 3.912125 1.395297 2.426591 0.000000 4.970375 4.340891 6.450256 6.219679 3.653190 6.642270 5.215505 5.691988 7.365034 7.721776 4.523185 5.995304 4.324938 7.110457 6.377097 5.040411 7.296174 4.765653 7.104906 5.931144 2.405273 1.394540 2.794104 0.000000 3.646767 4.558367 5.501975 4.504383 3.697841 5.427601 3.965057 4.646038 6.522201 6.137393 3.843784 4.684866 3.678805 6.071578 5.421688 4.352860 6.269597 4.268961 6.221921 5.303441 2.403375 2.789238 1.393496 2.410869 0.000000 3.722441 3.762442 6.277117 5.599701 4.174139 5.949328 4.446233 5.214682 6.791544 6.879920 3.840249 5.550909 3.432404 6.995792 6.377769 5.171387 7.309588 5.043665 7.223161 6.174714 2.782360 2.420745 2.422990 1.394924 1.395017 0.000000 2.809006 4.480464 4.012611 2.648901 5.884548 2.195958 1.083857 2.206982 3.509141 2.688193 2.176864 2.716196 2.748072 5.021803 5.297032 4.897329 6.414014 5.714854 7.071552 6.768631 4.965653 5.517014 3.951001 5.198558 3.497004 4.234947 0.000000 5.227212 5.214043 2.430198 3.280678 5.705972 2.217579 2.232743 1.082597 2.680900 3.518076 2.739272 2.156233 4.057711 3.864846 4.545451 4.218911 5.929531 5.416228 6.830203 6.624256 5.188708 5.523148 4.935765 5.610179 5.026441 5.372605 3.101306 0.000000 4.806691 5.116253 5.538948 5.323689 8.931983 2.150921 3.073015 3.466324 1.094491 2.806725 3.304345 4.737758 4.046648 6.886426 7.786684 7.607842 9.062795 8.734487 10.031552 9.892523 8.086245 8.269641 7.426228 7.808289 6.905789 7.113565 3.821324 3.673537 0.000000 5.120080 4.734048 4.625708 5.031362 7.871943 2.183539 2.803300 2.711217 1.091060 3.492290 2.767700 4.125355 3.852135 6.062638 6.899489 6.595930 8.260195 7.736870 9.194574 8.973199 7.121941 7.192630 6.736101 6.875451 6.389594 6.465605 3.844243 2.405217 1.770700 0.000000 6.072351 6.301371 4.572319 4.918668 8.720658 2.149927 3.501291 3.074455 1.093966 2.758250 4.080375 4.127659 5.168231 5.872815 6.999022 7.043951 8.257384 8.317972 9.369281 9.406682 8.121433 8.434274 7.608113 8.254622 7.404447 7.744456 4.328732 3.089139 1.769906 1.768569 0.000000 4.767444 6.605667 3.991647 2.481165 7.404781 2.178878 2.725314 2.829443 3.489794 1.089509 4.137545 2.811267 4.886111 4.780103 5.554840 5.760107 6.497590 6.813678 7.466653 7.612713 6.804493 7.591134 5.792006 7.488788 5.662973 6.582356 2.410572 3.860945 3.790224 4.340016 3.778193 0.000000 4.703904 6.319052 5.202724 4.115072 8.727270 2.141706 3.082848 3.518991 2.753923 1.094102 4.134085 4.111203 4.756606 6.219053 7.103851 7.198934 8.148787 8.284561 9.137317 9.204530 7.973804 8.537486 6.997971 8.210907 6.599200 7.263207 3.117003 4.339160 2.578589 3.775447 3.054638 1.769348 0.000000 5.951168 7.267891 4.096520 3.508710 8.404605 2.154629 3.468107 3.086908 2.806218 1.094549 4.733964 3.325844 5.697657 5.007145 6.144825 6.504932 7.156916 7.741369 8.309838 8.577297 7.906168 8.596087 7.091708 8.542419 7.028637 7.793862 3.671446 3.811925 3.199404 3.792544 2.582747 1.771977 1.769890 0.000000 3.696919 2.800684 4.735879 4.836210 6.272166 2.988814 2.201910 2.755497 3.019400 4.433997 1.084214 4.079737 2.059552 6.090137 6.410212 5.666344 7.765419 6.496708 8.387476 7.835264 5.285257 5.117875 4.978108 4.598995 4.434121 4.227764 3.101451 2.475450 3.423055 2.370724 3.968156 4.840872 4.769798 5.133390 0.000000 7.849247 8.968712 2.083534 2.530915 5.684588 4.962436 5.175013 4.008094 6.077506 4.875922 6.402159 2.612038 7.474214 1.091146 2.154058 3.316318 2.732616 4.474129 4.075669 4.799086 5.986208 7.103989 5.610942 7.798801 6.470473 7.522125 5.100584 4.415912 6.981839 6.415948 5.978232 4.404859 5.937821 4.661924 6.621967 0.000000 8.600024 9.166261 2.012485 3.718694 5.526462 5.516991 5.729029 4.330947 6.338485 5.819340 6.705794 3.237959 7.885918 1.090330 2.155149 3.166961 2.907060 4.382984 4.195813 4.813053 6.019067 6.951815 6.036535 7.794606 6.988380 7.814626 5.933727 4.296648 7.371543 6.420400 6.159437 5.603512 6.912866 5.544528 6.642010 1.771589 0.000000 6.289459 6.579295 2.464985 3.194560 2.646236 4.864492 4.151413 3.363038 5.857783 5.681449 4.633709 2.733683 5.525002 2.765914 2.159652 1.081932 3.401980 2.141498 3.866663 3.396754 2.735215 3.599739 2.948513 4.434682 3.920061 4.572902 4.260732 3.298204 6.757569 5.648159 6.262507 5.368104 6.630544 6.032866 4.633177 3.630586 3.379334 0.000000 9.462634 10.551615 4.105007 4.453677 5.248775 7.318378 7.190962 6.160948 8.492495 7.307662 8.250140 4.740064 9.180555 2.696607 2.155085 3.394717 1.084702 3.855369 2.152037 3.404151 6.064925 7.313820 5.979352 8.325777 7.185231 8.274821 6.965115 6.451102 9.408269 8.698571 8.481500 6.679015 8.339962 7.203491 8.457440 2.591023 2.910317 4.301006 0.000000 10.078856 11.110036 5.848637 5.903245 4.527847 8.893075 8.382101 7.618540 10.148595 9.025910 9.213019 6.300806 9.916153 4.656465 3.401103 3.868903 2.148866 3.378168 1.083925 2.148121 5.623318 6.866262 5.766199 8.028340 7.114933 8.141925 8.021279 7.878435 11.021094 10.232270 10.335421 8.290603 10.000641 9.145964 9.456917 4.793656 4.972859 4.950573 2.476500 0.000000 9.049326 9.746173 6.126573 6.104512 2.594267 8.750966 7.869680 7.387980 9.963096 9.191946 8.344878 6.377154 8.830665 5.400814 3.888895 3.402104 3.411896 2.144176 2.169377 1.083122 3.778300 4.860813 4.263811 6.081008 5.618201 6.405341 7.523547 7.541745 10.776149 9.857347 10.378768 8.509111 10.093264 9.561107 8.551870 5.860482 5.879736 4.278954 4.309480 2.497233 0.000000 6.904230 6.168400 6.364976 6.692355 2.566334 7.604339 6.366804 6.339411 8.319079 8.713556 5.902005 6.351116 6.081792 6.743214 5.789425 4.405648 6.550493 3.854364 6.179062 4.913492 2.143029 1.083514 3.400570 2.165813 3.872588 3.410044 6.454380 6.054175 8.978116 7.755212 9.032531 8.463004 9.402123 9.351738 5.740278 7.598900 7.215583 4.010952 7.622236 7.049421 4.954290 0.000000 5.225638 6.437970 4.538981 3.496249 2.700737 5.646844 4.494979 4.595516 6.967584 6.083045 4.977828 3.953375 5.270563 4.624942 3.702851 2.849908 4.289244 2.653910 4.180884 3.432580 2.156126 3.406627 1.082447 3.876549 2.155376 3.405106 3.923993 5.079487 7.556941 6.988858 7.623332 5.387763 6.785429 6.761199 5.512853 4.929787 5.585435 2.937292 5.188975 5.033179 3.882418 4.290682 0.000000 5.422219 4.234038 7.267799 7.173191 4.515015 7.274653 5.877384 6.396799 7.823851 8.446353 4.963788 6.854551 4.644454 8.003076 7.317148 5.964856 8.264788 5.695164 8.064717 6.859920 3.386109 2.146066 3.878212 1.084120 3.395841 2.154232 5.972534 6.198017 8.212082 7.225025 8.735501 8.309013 8.876856 9.272286 4.893155 8.739229 8.622133 5.300675 9.300546 8.984576 6.960111 2.490866 4.960652 0.000000 3.013526 4.623521 5.712845 4.323004 4.579024 5.177885 3.754668 4.654315 6.353881 5.677214 3.810093 4.696549 3.515752 6.297529 5.784616 4.906707 6.595382 4.943633 6.638919 5.873074 3.383295 3.872707 2.142148 3.395087 1.083492 2.153552 3.052129 5.230888 6.617543 6.382023 7.252933 5.125194 6.023585 6.632776 4.614727 6.527913 7.288122 4.521102 7.415314 7.488601 6.228372 4.956007 2.471805 4.294941 0.000000 3.175924 3.097157 6.992624 6.196865 5.256888 6.114866 4.616672 5.626196 6.838893 7.032559 3.804842 6.152025 3.041362 7.820715 7.317520 6.160578 8.284937 6.105594 8.248467 7.231236 3.865291 3.401836 3.403427 2.153597 2.154174 1.082934 4.414197 5.811811 6.999649 6.517757 7.860702 6.806486 7.258929 8.012867 4.256720 8.295695 8.654127 5.505452 9.218317 9.163475 7.458748 4.307422 4.299160 2.484234 2.484398 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:3.6627,-.5952,1.7092;4.4253,-1.5918,-.9399;-1.6293,2.4108,-1.0052;-.949,2.0855,1.1253;-2.851,-2.4664,-.5059;1.849,2.8614,-.1759;1.7711,1.3732,.0999;.6478,2.0547,-.6773;2.7947,3.3772,-1.2431;1.6971,3.8019,1.0022;2.6274,.4043,-.6065;-.6869,2.1773,-.0599;3.4475,-.4647,-.0219;-3.0074,2.4877,-.5706;-3.599,1.135,-.2436;-2.9314,-.0464,-.5543;-4.8518,1.077,.3781;-3.4987,-1.2697,-.2045;-5.4228,-.1553,.6856;-4.7441,-1.343,.4061;-1.4955,-2.5929,-.2065;-.7467,-3.4181,-1.0419;-.9169,-1.9811,.906;.6006,-3.6366,-.7563;.4328,-2.2014,1.1735;1.1958,-3.0286,.3491;1.5186,1.1224,1.1237;.6247,1.8855,-1.7463;3.8016,3.4851,-.8277;2.8521,2.7172,-2.11;2.4648,4.3617,-1.5873;1.054,3.3945,1.7815;2.6816,3.9972,1.4378;1.2788,4.7581,.6726;2.6021,.3973,-1.6904;-3.0829,3.1578,.2872;-3.5265,2.9429,-1.4144;-1.9653,-.0309,-1.0411;-5.3736,1.9953,.6252;-6.3936,-.1957,1.1661;-5.1612,-2.3088,.6638;-1.2228,-3.8778,-1.8998;-1.5071,-1.3399,1.5481;1.1856,-4.2777,-1.406;.8865,-1.7218,2.0327;2.244,-3.1956,.5639; 0.2369538 0.1339291 0.0959455 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= 1.03D-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= 721 721 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70226060906 -1958.70226060893 0.000000000136 -1958.70226061 2 1.952058545021e+03 -9.875735803443e+03 3.329777796425e+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 4.7310 262.07 0.0216 0.000 99 105 -0.11419 100 105 0.12156 102 103 0.52083 102 104 -0.41717 -1958.52840112 2 Singlet-A 4.9449 250.73 0.0190 0.000 102 103 0.43268 102 104 0.53600 3 Singlet-A 4.9999 247.98 0.1673 0.000 102 103 -0.10789 102 105 0.66915 4 Singlet-A 5.1231 242.01 0.0119 0.000 98 105 -0.19733 99 104 0.12767 99 109 -0.15366 100 103 -0.14679 100 104 0.11180 100 105 0.12536 101 103 -0.13018 102 107 0.53559 5 Singlet-A 5.1420 241.12 0.0014 0.000 101 103 -0.22384 101 104 -0.10948 101 105 0.22392 101 106 0.52088 102 106 0.29600 6 Singlet-A 5.2823 234.72 0.0327 0.000 101 103 0.22626 101 106 -0.16134 102 106 0.58839 102 107 0.10966 102 108 -0.13372 7 Singlet-A 5.3328 232.49 0.0523 0.000 101 103 0.54295 101 106 0.26329 101 108 0.22628 102 106 -0.12980 102 107 0.12353 102 108 0.13830 8 Singlet-A 5.4113 229.12 0.0630 0.000 101 103 -0.11841 101 104 0.56893 101 107 0.12666 101 108 0.10197 102 107 -0.13165 102 108 0.27564 9 Singlet-A 5.4378 228.00 0.0255 0.000 100 103 -0.17498 101 104 -0.26728 102 106 0.13512 102 108 0.57471 10 Singlet-A 5.4866 225.97 0.0586 0.000 99 103 0.12788 99 104 -0.17518 100 103 0.36092 100 104 -0.21306 100 105 -0.14384 101 103 -0.14037 101 104 0.13665 102 107 0.26947 102 109 -0.27924 PT51537.600S 2023-05-11T19:54:51.000 -101.57305 -101.57177 -19.17866 -19.17030 -19.12483 -10.31676 -10.28703 -10.24245 -10.24230 -10.23490 -10.20692 -10.20020 -10.19844 -10.19548 -10.19521 -10.18179 -10.17911 -10.17890 -10.17856 -10.17741 -10.17727 -10.17662 -10.17591 -10.17228 -10.15945 -10.15756 -9.48768 -9.48627 -7.25242 -7.25112 -7.24238 -7.24209 -7.24088 -7.24072 -1.11836 -1.08390 -1.03341 -0.92382 -0.89248 -0.87318 -0.85865 -0.84381 -0.79210 -0.77275 -0.76619 -0.75466 -0.74637 -0.73543 -0.71578 -0.69233 -0.65665 -0.64055 -0.61972 -0.60984 -0.59054 -0.58289 -0.56176 -0.55510 -0.54883 -0.51999 -0.51296 -0.50215 -0.49225 -0.48857 -0.47992 -0.47935 -0.47717 -0.46962 -0.45260 -0.44768 -0.44227 -0.43716 -0.43559 -0.42922 -0.41983 -0.41188 -0.41093 -0.40466 -0.40232 -0.39904 -0.38689 -0.38049 -0.37827 -0.37420 -0.36727 -0.36142 -0.36119 -0.35414 -0.34875 -0.34661 -0.33821 -0.33341 -0.32337 -0.32226 -0.32067 -0.30219 -0.28931 -0.26822 -0.26130 -0.25626 -0.24666 -0.23119 -0.03016 -0.02785 -0.02346 -0.01900 -0.01210 -0.00992 -0.00556 0.00414 0.01377 0.01490 0.01825 0.02116 0.02775 0.03079 0.03814 0.03875 0.04160 0.04510 0.04673 0.05094 0.05433 0.05985 0.06112 0.06641 0.06857 0.06921 0.07321 0.07631 0.08272 0.08425 0.08819 0.09058 0.09330 0.09782 0.10208 0.10415 0.10437 0.11052 0.11278 0.11421 0.11871 0.12087 0.12361 0.12561 0.12823 0.12850 0.13142 0.13175 0.13409 0.13691 0.14052 0.14562 0.14670 0.15004 0.15124 0.15412 0.15561 0.15952 0.16067 0.16316 0.16552 0.16806 0.17055 0.17408 0.17699 0.17752 0.18378 0.18636 0.18976 0.19360 0.19508 0.19735 0.19875 0.20171 0.20479 0.20656 0.20707 0.20863 0.21332 0.21593 0.21871 0.22085 0.22240 0.22479 0.22887 0.22977 0.23088 0.23530 0.23570 0.23801 0.23925 0.23996 0.24521 0.24671 0.24708 0.24952 0.25245 0.25645 0.26030 0.26054 0.26062 0.26580 0.26684 0.26895 0.27099 0.27515 0.27757 0.27926 0.27947 0.28284 0.28556 0.29006 0.29137 0.29343 0.29689 0.29891 0.30068 0.30191 0.30553 0.31003 0.31282 0.31478 0.31820 0.32141 0.32638 0.32917 0.33249 0.33527 0.34136 0.34236 0.34430 0.35343 0.35698 0.35918 0.36429 0.36686 0.36844 0.37167 0.37536 0.38132 0.38346 0.38369 0.38902 0.39271 0.39952 0.40511 0.40988 0.41018 0.42076 0.42263 0.44043 0.44714 0.45369 0.46002 0.46385 0.47130 0.47446 0.47769 0.48255 0.48927 0.49519 0.49895 0.50979 0.51284 0.51739 0.52215 0.52328 0.53397 0.53687 0.54347 0.55109 0.55449 0.55658 0.56384 0.57171 0.57439 0.57951 0.58157 0.58250 0.58836 0.59662 0.59814 0.60260 0.60630 0.61251 0.61961 0.62198 0.62786 0.63215 0.63746 0.64212 0.64963 0.65463 0.65542 0.66482 0.66526 0.67387 0.67621 0.67805 0.68367 0.68706 0.69411 0.69660 0.69810 0.70330 0.70453 0.70847 0.71188 0.71808 0.71968 0.72076 0.72492 0.73102 0.73323 0.74219 0.74861 0.75113 0.75421 0.75688 0.76139 0.76614 0.76761 0.77030 0.77502 0.78170 0.78304 0.79218 0.79362 0.79833 0.80731 0.81152 0.81483 0.82083 0.82396 0.83048 0.83327 0.84294 0.84507 0.85114 0.85740 0.86136 0.86622 0.87095 0.88274 0.89220 0.89389 0.89422 0.90307 0.90435 0.91024 0.92529 0.93176 0.93557 0.93948 0.94567 0.95138 0.96296 0.96488 0.96789 0.97402 0.98031 0.98875 0.99043 0.99902 1.01705 1.01989 1.02328 1.03084 1.03961 1.04278 1.04580 1.05502 1.05990 1.07043 1.08526 1.08626 1.08916 1.09484 1.10227 1.10462 1.10697 1.12481 1.13468 1.13685 1.14667 1.15173 1.16252 1.17205 1.18230 1.18680 1.20646 1.21205 1.21572 1.23594 1.24135 1.26326 1.28089 1.28772 1.30573 1.30956 1.31469 1.31807 1.33348 1.34133 1.35063 1.35763 1.37156 1.37784 1.39748 1.41299 1.42237 1.42447 1.44072 1.44836 1.46269 1.46915 1.47710 1.48297 1.48674 1.50225 1.51001 1.52140 1.52573 1.52785 1.53603 1.54507 1.54708 1.55555 1.56513 1.56757 1.57167 1.58626 1.58689 1.59447 1.59899 1.60394 1.61473 1.61730 1.63277 1.64328 1.64771 1.65114 1.66250 1.66906 1.67349 1.67814 1.68232 1.68845 1.69366 1.69971 1.71092 1.71391 1.72510 1.72817 1.73979 1.74363 1.75134 1.75845 1.76334 1.76634 1.77356 1.77702 1.79514 1.80230 1.81127 1.81509 1.82151 1.83464 1.84637 1.85739 1.86202 1.87033 1.88211 1.88717 1.90262 1.91129 1.91577 1.91780 1.92449 1.93340 1.93587 1.94379 1.94655 1.95757 1.96174 1.97060 1.97727 1.99022 1.99529 1.99982 2.00506 2.01174 2.01941 2.02226 2.02909 2.03291 2.04219 2.04752 2.05401 2.07603 2.08630 2.09642 2.09793 2.10343 2.11988 2.13224 2.14273 2.15831 2.16438 2.17715 2.19534 2.20255 2.23987 2.24134 2.24418 2.26033 2.27311 2.28247 2.28575 2.30473 2.31672 2.33022 2.34254 2.34869 2.35472 2.36008 2.36987 2.39362 2.40540 2.41367 2.41986 2.42892 2.44521 2.45744 2.47241 2.48296 2.49570 2.50013 2.51084 2.52044 2.52772 2.53386 2.53989 2.55123 2.55599 2.56823 2.58184 2.61759 2.62136 2.62831 2.64014 2.64814 2.65746 2.66639 2.67023 2.67358 2.68120 2.68444 2.71169 2.71785 2.72445 2.72902 2.73881 2.74762 2.75165 2.76095 2.76419 2.77531 2.77707 2.78466 2.79480 2.80384 2.80809 2.81165 2.81597 2.82048 2.83826 2.84209 2.84671 2.85183 2.86555 2.87197 2.88061 2.88933 2.89143 2.90428 2.92318 2.92696 2.93778 2.94081 2.95322 2.95710 2.97136 2.98678 2.99625 3.00668 3.02069 3.03253 3.06041 3.06639 3.07377 3.09492 3.10518 3.11623 3.12190 3.12492 3.15520 3.15843 3.17097 3.18451 3.19168 3.20431 3.21648 3.22526 3.25406 3.27625 3.28623 3.30930 3.35707 3.36759 3.38379 3.38761 3.40224 3.41840 3.45803 3.48288 3.53172 3.54964 3.56209 3.58366 3.61179 3.62430 3.64289 3.65692 3.66352 3.69648 3.70550 3.73532 3.79384 3.80802 3.83142 3.84373 3.85046 3.86188 3.94949 3.99907 4.00839 4.04106 4.04532 4.11088 4.13604 4.14307 4.16263 4.18000 4.18562 4.22750 4.24113 4.31432 4.32132 4.53836 4.55824 4.84570 4.85369 5.10054 5.13731 5.15508 5.28979 5.41820 5.43739 5.66527 5.86471 5.89569 9.78793 9.80994 23.54425 23.59631 23.62928 23.80276 23.83994 23.87486 23.88769 23.95107 23.96521 23.97060 23.97517 23.98293 23.99762 24.01456 24.07807 24.08153 24.09732 24.10618 24.19036 24.19553 24.20210 25.93665 25.98177 26.00944 26.12394 26.62195 26.71828 49.93358 49.98258 50.02544 215.78417 215.80933 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 0.068968 0.235333 0.047395 -0.296721 -0.042640 0.464958 0.728893 -0.092469 -0.520909 -0.567509 -1.407480 -0.843051 0.191403 -0.053077 0.440280 0.644518 -0.437970 -0.796570 -0.168398 -0.232306 -0.741927 -0.133320 0.367297 -0.500578 0.102152 0.004354 0.187837 0.204376 0.162386 0.156926 0.168141 0.158673 0.163692 0.163905 0.209011 0.218141 0.219878 0.183241 0.162956 0.170810 0.165141 0.164372 0.180642 0.169445 0.175654 0.154148 -0.00000 -0.4022 4.4968 -2.6497 5.2349 -160.1838 -160.2745 -166.7594 -2.9399 -6.0439 -3.0872 2.2221 2.1314 -4.3535 -2.9399 -6.0439 -3.0872 -113.7027 64.8544 -8.2344 14.7355 62.1420 23.0076 22.9406 -6.5766 -28.8543 10.1807 -8583.8919 -4926.1235 -982.2267 -121.3944 -228.3796 -132.1748 81.7978 30.5143 2.8100 -2166.3309 -1660.5216 -996.2205 -40.0142 -13.0371 -6.8151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 VALENTIN 2023-05-11T00:00:00.000 0 Electronic spectrum Permethrin CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7022606 RMSD=1.533e-10 PG=C01 [X(C21H20Cl2O3)] 0 3.6799973353 0.2556192307 -1.5518041283 0 4.5325712041 0.696183418 1.2179136989 0 -2.0709817394 -2.267658765 0.6772673833 0 -1.3038483138 -1.7260301539 -1.3783531582 0 -2.5084064454 2.7584271706 0.9532987255 0 1.3115182588 -3.1240612761 -0.2253096378 0 1.4718351046 -1.6175209534 -0.2640883729 0 0.2401306477 -2.2266218548 0.4008183815 0 2.1428954529 -3.9413022103 0.7443526901 0 1.0399671315 -3.8344044051 -1.5356411776 0 2.453414687 -0.9166911833 0.5823559392 0 -1.084093173 -2.0408504416 -0.2231498298 0 3.4108039486 -0.1069744929 0.1381359376 0 -3.4348056337 -2.0588101245 0.241115183 0 -3.8017935562 -0.595870729 0.1323787159 0 -2.9652757942 0.4032780327 0.6219882995 0 -5.0170486129 -0.2461361721 -0.4678787891 0 -3.3279402456 1.7397860701 0.4704179592 0 -5.3827945884 1.0931795778 -0.576243198 0 -4.5336870952 2.1015615702 -0.1165569169 0 -1.1437581926 2.7156751651 0.672433204 0 -0.2934608544 3.2731447474 1.624081218 0 -0.6441490448 2.2010204983 -0.5243857413 0 1.0772038761 3.3192051008 1.3713002942 0 0.7287176217 2.2456974183 -0.7590581817 0 1.5936019855 2.8045969354 0.1820464187 0 1.2829523369 -1.1741596015 -1.234912421 0 0.2212579951 -2.2241630389 1.4832482927 0 3.1292070332 -4.1400013651 0.3135189584 0 2.284002765 -3.4413356493 1.7037973267 0 1.6566332877 -4.9032842768 0.9311708509 0 0.4845296439 -3.2149917229 -2.2390951296 0 1.9910060924 -4.1116519445 -2.0000962729 0 0.4711317213 -4.752594833 -1.3584709861 0 2.4067862224 -1.0743159222 1.6540366674 0 -3.5956234301 -2.5672823173 -0.7108268033 0 -4.0360606645 -2.5524457374 1.0050761172 0 -2.0237940343 0.1609049001 1.0967973008 0 -5.6700601354 -1.0214402634 -0.8539595294 0 -6.3251852891 1.3595124785 -1.0408516236 0 -4.7899411514 3.1490198775 -0.2181351823 0 -0.7101292379 3.6629256903 2.5452001069 0 -1.3132713406 1.7680947788 -1.2568765883 0 1.7410415669 3.7517263878 2.1112746316 0 1.1202014804 1.8402924211 -1.684445941 0 2.6592865745 2.8364593608 -0.007812564 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.68,.2556,-1.5518;4.5326,.6962,1.2179;-2.071,-2.2677,.6773;-1.3038,-1.726,-1.3784;-2.5084,2.7584,.9533;1.3115,-3.1241,-.2253;1.4718,-1.6175,-.2641;.2401,-2.2266,.4008;2.1429,-3.9413,.7444;1.04,-3.8344,-1.5356;2.4534,-.9167,.5824;-1.0841,-2.0408,-.2231;3.4108,-.107,.1381;-3.4348,-2.0588,.2411;-3.8018,-.5959,.1324;-2.9653,.4033,.622;-5.017,-.2461,-.4679;-3.3279,1.7398,.4704;-5.3828,1.0932,-.5762;-4.5337,2.1016,-.1166;-1.1438,2.7157,.6724;-.2935,3.2731,1.6241;-.6441,2.201,-.5244;1.0772,3.3192,1.3713;.7287,2.2457,-.7591;1.5936,2.8046,.182;1.283,-1.1742,-1.2349;.2213,-2.2242,1.4832;3.1292,-4.14,.3135;2.284,-3.4413,1.7038;1.6566,-4.9033,.9312;.4845,-3.215,-2.2391;1.991,-4.1117,-2.0001;.4711,-4.7526,-1.3585;2.4068,-1.0743,1.654;-3.5956,-2.5673,-.7108;-4.0361,-2.5524,1.0051;-2.0238,.1609,1.0968;-5.6701,-1.0214,-.854;-6.3252,1.3595,-1.0409;-4.7899,3.149,-.2181;-.7101,3.6629,2.5452;-1.3133,1.7681,-1.2569;1.741,3.7517,2.1113;1.1202,1.8403,-1.6844;2.6593,2.8365,-.0078; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/water/CONF6/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Permethrin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1210 A 1210 1762 1366 102 102 2635.2400922185 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 -0.0565390043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931265 0.000000 6.664042 7.258345 0.000000 5.366166 6.831655 2.259963 0.000000 7.129932 7.341542 5.052630 5.195952 0.000000 4.334919 5.201187 3.604078 3.181846 7.112286 0.000000 3.169045 4.113109 3.722953 2.992955 6.039311 1.515542 0.000000 4.669790 5.256946 2.327949 2.408301 5.719301 1.531439 1.526500 0.000000 5.024855 5.238424 4.534572 4.614472 8.158716 1.516350 2.620541 2.584310 0.000000 4.868091 6.348746 4.126701 3.156494 7.889943 1.515023 2.591897 2.640943 2.535005 0.000000 2.726436 2.707063 4.722741 4.314677 6.185771 2.613185 1.473475 2.578275 3.044821 3.872570 0.000000 5.453041 6.412093 1.355043 1.217333 5.142545 2.629126 2.591072 1.475607 3.867975 3.074264 3.798228 0.000000 1.749239 1.751954 5.916857 5.210473 6.626618 3.693495 2.490609 3.822967 4.083768 4.723995 1.330251 4.906578 0.000000 7.693605 8.486649 1.447018 2.697109 4.956934 4.886707 4.952281 3.682231 5.908280 5.131587 6.007663 2.396187 7.119174 0.000000 7.716133 8.503495 2.467284 3.130384 3.687557 5.715387 5.386290 4.366756 6.848777 6.059128 6.279573 3.098429 7.229150 1.512182 0.000000 6.993342 7.527193 2.817219 3.360902 2.421822 5.608119 4.955473 4.152098 6.706994 6.217338 5.577284 3.197948 6.414738 2.535232 1.392041 0.000000 8.778682 9.742951 3.751963 4.099623 4.164184 6.956440 6.635348 5.684619 8.147917 7.120620 7.573669 4.330015 8.450758 2.508376 1.399810 2.412327 0.000000 7.443341 7.964640 4.205038 4.418912 1.393714 6.757634 5.903292 5.335575 7.891758 7.360332 6.363448 4.450741 6.995113 3.807011 2.407094 1.393109 2.770808 0.000000 9.153547 10.084200 4.882072 5.022860 3.657138 7.919728 7.377756 6.602501 9.150191 8.151895 8.172399 5.331571 8.903824 3.794440 2.419628 2.784981 1.392580 2.395000 0.000000 8.540026 9.271081 5.077909 5.164731 2.382819 7.841262 7.065383 6.464533 9.046221 8.265296 7.643162 5.391719 8.249693 4.317889 2.806025 2.426835 2.422550 1.388973 1.396112 0.000000 5.853864 6.049513 5.068864 4.894905 1.393907 6.398191 5.147328 5.139574 7.424460 7.248986 5.112910 4.840472 5.384873 5.313252 4.280555 2.944088 5.007496 2.400796 4.707559 3.534298 0.000000 5.914396 5.486008 5.895468 5.918382 2.370837 6.849850 5.531733 5.659375 7.665377 7.891713 5.117152 5.681189 5.230183 6.341166 5.431653 4.047088 6.250913 3.590291 5.957767 4.730956 1.392628 0.000000 4.851641 5.665560 4.842408 4.072615 2.443299 5.680720 4.373374 4.608901 6.863340 6.347065 4.532097 4.275250 4.712581 5.149749 4.269035 3.151774 5.011389 2.899156 4.866699 3.912125 1.395297 2.426591 0.000000 4.970375 4.340891 6.450256 6.219679 3.653190 6.642270 5.215505 5.691988 7.365034 7.721776 4.523185 5.995304 4.324938 7.110457 6.377097 5.040411 7.296174 4.765653 7.104906 5.931144 2.405273 1.394540 2.794104 0.000000 3.646767 4.558367 5.501975 4.504383 3.697841 5.427601 3.965057 4.646038 6.522201 6.137393 3.843784 4.684866 3.678805 6.071578 5.421688 4.352860 6.269597 4.268961 6.221921 5.303441 2.403375 2.789238 1.393496 2.410869 0.000000 3.722441 3.762442 6.277117 5.599701 4.174139 5.949328 4.446233 5.214682 6.791544 6.879920 3.840249 5.550909 3.432404 6.995792 6.377769 5.171387 7.309588 5.043665 7.223161 6.174714 2.782360 2.420745 2.422990 1.394924 1.395017 0.000000 2.809006 4.480464 4.012611 2.648901 5.884548 2.195958 1.083857 2.206982 3.509141 2.688193 2.176864 2.716196 2.748072 5.021803 5.297032 4.897329 6.414014 5.714854 7.071552 6.768631 4.965653 5.517014 3.951001 5.198558 3.497004 4.234947 0.000000 5.227212 5.214043 2.430198 3.280678 5.705972 2.217579 2.232743 1.082597 2.680900 3.518076 2.739272 2.156233 4.057711 3.864846 4.545451 4.218911 5.929531 5.416228 6.830203 6.624256 5.188708 5.523148 4.935765 5.610179 5.026441 5.372605 3.101306 0.000000 4.806691 5.116253 5.538948 5.323689 8.931983 2.150921 3.073015 3.466324 1.094491 2.806725 3.304345 4.737758 4.046648 6.886426 7.786684 7.607842 9.062795 8.734487 10.031552 9.892523 8.086245 8.269641 7.426228 7.808289 6.905789 7.113565 3.821324 3.673537 0.000000 5.120080 4.734048 4.625708 5.031362 7.871943 2.183539 2.803300 2.711217 1.091060 3.492290 2.767700 4.125355 3.852135 6.062638 6.899489 6.595930 8.260195 7.736870 9.194574 8.973199 7.121941 7.192630 6.736101 6.875451 6.389594 6.465605 3.844243 2.405217 1.770700 0.000000 6.072351 6.301371 4.572319 4.918668 8.720658 2.149927 3.501291 3.074455 1.093966 2.758250 4.080375 4.127659 5.168231 5.872815 6.999022 7.043951 8.257384 8.317972 9.369281 9.406682 8.121433 8.434274 7.608113 8.254622 7.404447 7.744456 4.328732 3.089139 1.769906 1.768569 0.000000 4.767444 6.605667 3.991647 2.481165 7.404781 2.178878 2.725314 2.829443 3.489794 1.089509 4.137545 2.811267 4.886111 4.780103 5.554840 5.760107 6.497590 6.813678 7.466653 7.612713 6.804493 7.591134 5.792006 7.488788 5.662973 6.582356 2.410572 3.860945 3.790224 4.340016 3.778193 0.000000 4.703904 6.319052 5.202724 4.115072 8.727270 2.141706 3.082848 3.518991 2.753923 1.094102 4.134085 4.111203 4.756606 6.219053 7.103851 7.198934 8.148787 8.284561 9.137317 9.204530 7.973804 8.537486 6.997971 8.210907 6.599200 7.263207 3.117003 4.339160 2.578589 3.775447 3.054638 1.769348 0.000000 5.951168 7.267891 4.096520 3.508710 8.404605 2.154629 3.468107 3.086908 2.806218 1.094549 4.733964 3.325844 5.697657 5.007145 6.144825 6.504932 7.156916 7.741369 8.309838 8.577297 7.906168 8.596087 7.091708 8.542419 7.028637 7.793862 3.671446 3.811925 3.199404 3.792544 2.582747 1.771977 1.769890 0.000000 3.696919 2.800684 4.735879 4.836210 6.272166 2.988814 2.201910 2.755497 3.019400 4.433997 1.084214 4.079737 2.059552 6.090137 6.410212 5.666344 7.765419 6.496708 8.387476 7.835264 5.285257 5.117875 4.978108 4.598995 4.434121 4.227764 3.101451 2.475450 3.423055 2.370724 3.968156 4.840872 4.769798 5.133390 0.000000 7.849247 8.968712 2.083534 2.530915 5.684588 4.962436 5.175013 4.008094 6.077506 4.875922 6.402159 2.612038 7.474214 1.091146 2.154058 3.316318 2.732616 4.474129 4.075669 4.799086 5.986208 7.103989 5.610942 7.798801 6.470473 7.522125 5.100584 4.415912 6.981839 6.415948 5.978232 4.404859 5.937821 4.661924 6.621967 0.000000 8.600024 9.166261 2.012485 3.718694 5.526462 5.516991 5.729029 4.330947 6.338485 5.819340 6.705794 3.237959 7.885918 1.090330 2.155149 3.166961 2.907060 4.382984 4.195813 4.813053 6.019067 6.951815 6.036535 7.794606 6.988380 7.814626 5.933727 4.296648 7.371543 6.420400 6.159437 5.603512 6.912866 5.544528 6.642010 1.771589 0.000000 6.289459 6.579295 2.464985 3.194560 2.646236 4.864492 4.151413 3.363038 5.857783 5.681449 4.633709 2.733683 5.525002 2.765914 2.159652 1.081932 3.401980 2.141498 3.866663 3.396754 2.735215 3.599739 2.948513 4.434682 3.920061 4.572902 4.260732 3.298204 6.757569 5.648159 6.262507 5.368104 6.630544 6.032866 4.633177 3.630586 3.379334 0.000000 9.462634 10.551615 4.105007 4.453677 5.248775 7.318378 7.190962 6.160948 8.492495 7.307662 8.250140 4.740064 9.180555 2.696607 2.155085 3.394717 1.084702 3.855369 2.152037 3.404151 6.064925 7.313820 5.979352 8.325777 7.185231 8.274821 6.965115 6.451102 9.408269 8.698571 8.481500 6.679015 8.339962 7.203491 8.457440 2.591023 2.910317 4.301006 0.000000 10.078856 11.110036 5.848637 5.903245 4.527847 8.893075 8.382101 7.618540 10.148595 9.025910 9.213019 6.300806 9.916153 4.656465 3.401103 3.868903 2.148866 3.378168 1.083925 2.148121 5.623318 6.866262 5.766199 8.028340 7.114933 8.141925 8.021279 7.878435 11.021094 10.232270 10.335421 8.290603 10.000641 9.145964 9.456917 4.793656 4.972859 4.950573 2.476500 0.000000 9.049326 9.746173 6.126573 6.104512 2.594267 8.750966 7.869680 7.387980 9.963096 9.191946 8.344878 6.377154 8.830665 5.400814 3.888895 3.402104 3.411896 2.144176 2.169377 1.083122 3.778300 4.860813 4.263811 6.081008 5.618201 6.405341 7.523547 7.541745 10.776149 9.857347 10.378768 8.509111 10.093264 9.561107 8.551870 5.860482 5.879736 4.278954 4.309480 2.497233 0.000000 6.904230 6.168400 6.364976 6.692355 2.566334 7.604339 6.366804 6.339411 8.319079 8.713556 5.902005 6.351116 6.081792 6.743214 5.789425 4.405648 6.550493 3.854364 6.179062 4.913492 2.143029 1.083514 3.400570 2.165813 3.872588 3.410044 6.454380 6.054175 8.978116 7.755212 9.032531 8.463004 9.402123 9.351738 5.740278 7.598900 7.215583 4.010952 7.622236 7.049421 4.954290 0.000000 5.225638 6.437970 4.538981 3.496249 2.700737 5.646844 4.494979 4.595516 6.967584 6.083045 4.977828 3.953375 5.270563 4.624942 3.702851 2.849908 4.289244 2.653910 4.180884 3.432580 2.156126 3.406627 1.082447 3.876549 2.155376 3.405106 3.923993 5.079487 7.556941 6.988858 7.623332 5.387763 6.785429 6.761199 5.512853 4.929787 5.585435 2.937292 5.188975 5.033179 3.882418 4.290682 0.000000 5.422219 4.234038 7.267799 7.173191 4.515015 7.274653 5.877384 6.396799 7.823851 8.446353 4.963788 6.854551 4.644454 8.003076 7.317148 5.964856 8.264788 5.695164 8.064717 6.859920 3.386109 2.146066 3.878212 1.084120 3.395841 2.154232 5.972534 6.198017 8.212082 7.225025 8.735501 8.309013 8.876856 9.272286 4.893155 8.739229 8.622133 5.300675 9.300546 8.984576 6.960111 2.490866 4.960652 0.000000 3.013526 4.623521 5.712845 4.323004 4.579024 5.177885 3.754668 4.654315 6.353881 5.677214 3.810093 4.696549 3.515752 6.297529 5.784616 4.906707 6.595382 4.943633 6.638919 5.873074 3.383295 3.872707 2.142148 3.395087 1.083492 2.153552 3.052129 5.230888 6.617543 6.382023 7.252933 5.125194 6.023585 6.632776 4.614727 6.527913 7.288122 4.521102 7.415314 7.488601 6.228372 4.956007 2.471805 4.294941 0.000000 3.175924 3.097157 6.992624 6.196865 5.256888 6.114866 4.616672 5.626196 6.838893 7.032559 3.804842 6.152025 3.041362 7.820715 7.317520 6.160578 8.284937 6.105594 8.248467 7.231236 3.865291 3.401836 3.403427 2.153597 2.154174 1.082934 4.414197 5.811811 6.999649 6.517757 7.860702 6.806486 7.258929 8.012867 4.256720 8.295695 8.654127 5.505452 9.218317 9.163475 7.458748 4.307422 4.299160 2.484234 2.484398 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:3.6627,-.5952,1.7092;4.4253,-1.5918,-.9399;-1.6293,2.4108,-1.0052;-.949,2.0855,1.1253;-2.851,-2.4664,-.5059;1.849,2.8614,-.1759;1.7711,1.3732,.0999;.6478,2.0547,-.6773;2.7947,3.3772,-1.2431;1.6971,3.8019,1.0022;2.6274,.4043,-.6065;-.6869,2.1773,-.0599;3.4475,-.4647,-.0219;-3.0074,2.4877,-.5706;-3.599,1.135,-.2436;-2.9314,-.0464,-.5543;-4.8518,1.077,.3781;-3.4987,-1.2697,-.2045;-5.4228,-.1553,.6856;-4.7441,-1.343,.4061;-1.4955,-2.5929,-.2065;-.7467,-3.4181,-1.0419;-.9169,-1.9811,.906;.6006,-3.6366,-.7563;.4328,-2.2014,1.1735;1.1958,-3.0286,.3491;1.5186,1.1224,1.1237;.6247,1.8855,-1.7463;3.8016,3.4851,-.8277;2.8521,2.7172,-2.11;2.4648,4.3617,-1.5873;1.054,3.3945,1.7815;2.6816,3.9972,1.4378;1.2788,4.7581,.6726;2.6021,.3973,-1.6904;-3.0829,3.1578,.2872;-3.5265,2.9429,-1.4144;-1.9653,-.0309,-1.0411;-5.3736,1.9953,.6252;-6.3936,-.1957,1.1661;-5.1612,-2.3088,.6638;-1.2228,-3.8778,-1.8998;-1.5071,-1.3399,1.5481;1.1856,-4.2777,-1.406;.8865,-1.7218,2.0327;2.244,-3.1956,.5639; 0.2369538 0.1339291 0.0959455 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1210 RedAO= T EigKep= 1.07D-06 NBF= 1210 NBsUse= 1206 1.00D-06 EigRej= 9.12D-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= 1331 1323 1323 1331 1331 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70788026192 -1958.78403630867 -0.076156046756 -1958.78371515146 0.000321157214 -1958.78454096964 -0.000825818180 -1958.78457518463 -0.000034214993 -1958.78457956755 -0.000004382918 -1958.78458016831 -0.000000600757 -1958.78458019152 -0.000000023213 -1958.78458019322 -0.000000001695 -1958.78458019392 -0.000000000700 -1958.78458019416 -0.000000000246 -1958.78458019 11 1.951717459329e+03 -9.875891379575e+03 3.330192138664e+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. PT44088.800S 2023-05-11T21:26:49.000 -101.57076 -101.56963 -19.17751 -19.16953 -19.12274 -10.31313 -10.28454 -10.24026 -10.24023 -10.23265 -10.20574 -10.19830 -10.19674 -10.19383 -10.19340 -10.18021 -10.17759 -10.17697 -10.17694 -10.17565 -10.17539 -10.17488 -10.17420 -10.17057 -10.15823 -10.15631 -9.48537 -9.48409 -7.24936 -7.24818 -7.24050 -7.24019 -7.23912 -7.23895 -1.11407 -1.08053 -1.02943 -0.91974 -0.89035 -0.87090 -0.85656 -0.84070 -0.78982 -0.77062 -0.76408 -0.75292 -0.74465 -0.73373 -0.71373 -0.69163 -0.65481 -0.63843 -0.61802 -0.60795 -0.58890 -0.58124 -0.56016 -0.55328 -0.54694 -0.51828 -0.51146 -0.50039 -0.49066 -0.48675 -0.47835 -0.47764 -0.47558 -0.46791 -0.45126 -0.44648 -0.44083 -0.43560 -0.43458 -0.42782 -0.41835 -0.41076 -0.40994 -0.40371 -0.40150 -0.39794 -0.38601 -0.37977 -0.37759 -0.37281 -0.36593 -0.36044 -0.36008 -0.35317 -0.34767 -0.34540 -0.33747 -0.33252 -0.32255 -0.32116 -0.31972 -0.30113 -0.28860 -0.26772 -0.26083 -0.25565 -0.24585 -0.23055 -0.03052 -0.02842 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0.71483 0.71814 0.72347 0.72469 0.72944 0.73350 0.73989 0.74082 0.74616 0.74789 0.75018 0.75432 0.76345 0.76608 0.76831 0.77338 0.77695 0.78056 0.78269 0.79064 0.79206 0.79655 0.80071 0.80521 0.80987 0.81506 0.82051 0.82377 0.82907 0.83233 0.83834 0.84600 0.84903 0.85214 0.85794 0.86060 0.86308 0.86485 0.86893 0.87797 0.88094 0.88518 0.88969 0.89594 0.90250 0.90727 0.91003 0.91632 0.92139 0.93078 0.93455 0.93810 0.94487 0.95077 0.95601 0.96340 0.97289 0.97930 0.98156 0.98666 0.99145 0.99633 1.00198 1.00538 1.01179 1.01357 1.01884 1.02111 1.02621 1.03342 1.04358 1.04983 1.05236 1.05980 1.06214 1.07324 1.07839 1.08640 1.08705 1.09247 1.09590 1.09765 1.10673 1.10988 1.11259 1.11602 1.11651 1.12524 1.12773 1.13277 1.13599 1.14127 1.14315 1.14940 1.15467 1.16036 1.16472 1.16806 1.16906 1.17532 1.17755 1.17898 1.18278 1.18428 1.18662 1.19018 1.20097 1.20264 1.20366 1.20524 1.20918 1.21361 1.21592 1.22044 1.22644 1.22935 1.23080 1.23295 1.24075 1.24369 1.24689 1.24768 1.25350 1.25740 1.25963 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1.91285 1.91800 1.92187 1.93225 1.93675 1.94599 1.94993 1.95386 1.97703 1.97956 1.98743 1.99536 2.00851 2.01170 2.01366 2.01707 2.02380 2.03478 2.03714 2.04722 2.04918 2.05509 2.06832 2.07246 2.07547 2.08279 2.08382 2.08841 2.09405 2.09486 2.10597 2.10872 2.12246 2.12833 2.13313 2.14116 2.15262 2.15384 2.15814 2.16657 2.16758 2.17563 2.18380 2.19490 2.20093 2.20825 2.21660 2.22901 2.23143 2.24495 2.25103 2.25362 2.26327 2.27879 2.28450 2.29186 2.30817 2.31874 2.32247 2.32601 2.34048 2.34906 2.36855 2.37585 2.39063 2.39783 2.40397 2.40651 2.40798 2.41968 2.42124 2.43282 2.43614 2.44881 2.45020 2.45811 2.46735 2.47006 2.48451 2.49729 2.50000 2.50717 2.50980 2.51570 2.53735 2.53872 2.54723 2.56379 2.57881 2.58735 2.60677 2.62305 2.63563 2.65420 2.66157 2.67023 2.68323 2.69460 2.70204 2.72064 2.74144 2.75289 2.76389 2.78108 2.78378 2.79465 2.80540 2.80838 2.81450 2.81982 2.82308 2.82717 2.83096 2.83357 2.84100 2.85242 2.85846 2.86769 2.87438 2.87849 2.88042 2.89420 2.89531 2.90662 2.91643 2.91680 2.92037 2.92666 2.93345 2.93627 2.93918 2.94473 2.94853 2.95755 2.96666 2.96745 2.97349 2.98211 2.98332 2.98953 2.99587 3.00341 3.00751 3.01253 3.02159 3.02221 3.03131 3.03377 3.03637 3.04092 3.05134 3.05313 3.05883 3.07134 3.07534 3.08469 3.08866 3.09635 3.10333 3.11106 3.12162 3.13317 3.13565 3.15025 3.15832 3.15942 3.16708 3.17107 3.17358 3.18516 3.18905 3.19895 3.20692 3.21160 3.21812 3.22893 3.23176 3.23671 3.24720 3.25110 3.25541 3.26394 3.26763 3.27037 3.27999 3.28183 3.29016 3.29293 3.30507 3.30845 3.31662 3.32087 3.32884 3.33448 3.33777 3.34157 3.34476 3.34980 3.36201 3.36888 3.38088 3.38362 3.38733 3.39252 3.40378 3.40750 3.41159 3.42192 3.43072 3.43435 3.43828 3.45100 3.47143 3.47772 3.48991 3.49840 3.50275 3.50771 3.51984 3.52284 3.52872 3.53834 3.54299 3.55399 3.55657 3.56430 3.57174 3.57848 3.58450 3.59283 3.60550 3.60970 3.61268 3.62403 3.62566 3.63757 3.64430 3.65391 3.66377 3.66856 3.67734 3.68438 3.69062 3.69185 3.69454 3.70691 3.71374 3.71999 3.72989 3.73426 3.74548 3.75185 3.76089 3.76554 3.78346 3.79049 3.79417 3.80232 3.80641 3.81391 3.82483 3.82985 3.84872 3.85156 3.85837 3.86795 3.87454 3.89008 3.89468 3.90164 3.90444 3.92277 3.93532 3.94523 3.95608 3.96816 3.99052 4.00334 4.01619 4.02267 4.03833 4.04865 4.05009 4.07108 4.10223 4.11165 4.13385 4.15201 4.16754 4.18224 4.18588 4.19738 4.21165 4.21673 4.22631 4.23564 4.24344 4.24889 4.27657 4.28971 4.29352 4.30584 4.31163 4.32624 4.33254 4.33858 4.34019 4.34701 4.34963 4.35733 4.36389 4.36839 4.37257 4.38376 4.38679 4.39087 4.39848 4.40297 4.40973 4.41223 4.41681 4.44036 4.44679 4.45081 4.47423 4.47939 4.48162 4.49306 4.49625 4.49952 4.51518 4.52211 4.52871 4.53075 4.54556 4.55004 4.55467 4.55671 4.57172 4.57550 4.58059 4.58540 4.59221 4.59809 4.60718 4.61501 4.62544 4.64059 4.64799 4.65103 4.67226 4.67489 4.69252 4.70928 4.73004 4.73559 4.74098 4.76408 4.77246 4.77925 4.78470 4.80719 4.81758 4.83950 4.84495 4.86802 4.88755 4.89159 4.91227 4.93614 4.96013 4.97371 4.99935 5.00811 5.02211 5.08704 5.11769 5.13142 5.16202 5.18541 5.19457 5.20568 5.20661 5.21733 5.22757 5.24541 5.25897 5.28280 5.30048 5.30504 5.31537 5.32798 5.33665 5.36398 5.37032 5.39103 5.41333 5.44187 5.47258 5.49008 5.50641 5.52314 5.53080 5.55298 5.56827 5.57620 5.58431 5.62410 5.62954 5.64222 5.68922 5.70160 5.74042 5.74492 5.76450 5.79285 5.79899 5.80427 5.83601 5.84155 5.85695 5.86359 5.87964 5.90941 5.91565 5.93999 5.94093 5.95067 5.97006 5.98019 5.99319 6.00501 6.01700 6.02072 6.03088 6.13140 6.16365 6.20532 6.22311 6.35087 6.42623 6.47465 6.55618 6.64709 6.69165 6.76673 6.80962 6.95200 7.06577 7.10173 7.11107 7.12315 7.14261 7.14838 7.16815 7.18543 7.19254 7.19786 7.19974 7.22571 7.22973 7.23681 7.24208 7.26196 7.28449 7.28871 7.30040 7.31691 7.32157 7.32630 7.33908 7.34131 7.35224 7.35347 7.36401 7.37611 7.38721 7.40136 7.42048 7.42949 7.44069 7.44973 7.45438 7.46494 7.46704 7.47334 7.48964 7.49668 7.50838 7.52629 7.54083 7.56108 7.56595 7.59196 7.59773 7.62499 7.62994 7.63682 7.64952 7.67382 7.68060 7.70368 7.70922 7.71393 7.72949 7.76048 7.81515 7.82986 7.84203 7.87192 7.87867 7.90911 7.91338 7.94611 7.95477 7.95791 7.96061 7.97024 7.97911 7.98472 8.01289 8.02307 8.03359 8.04604 8.06213 8.09869 8.10525 8.12766 8.13577 8.14652 8.17138 8.18960 8.23413 8.27403 8.28489 8.29395 8.29806 8.30692 8.34089 8.38920 8.43172 8.46129 8.48143 8.52046 8.54357 8.59092 8.61473 8.68157 8.70834 8.73295 8.76429 9.04607 9.38482 9.40340 10.06380 10.08128 14.43581 14.44479 14.46645 14.47678 14.48800 14.49270 14.57778 14.62140 14.69422 14.80503 14.97006 15.05436 15.09517 15.11017 15.21790 23.99843 24.03593 24.06916 24.33867 24.42412 24.45550 24.58746 24.68017 24.75234 24.96696 24.97352 24.98105 24.99241 25.15979 25.38270 25.39327 25.40832 25.41641 25.72920 25.80255 25.80959 26.19554 26.25099 26.61315 26.73283 27.90424 28.42250 50.25202 50.28848 50.50159 216.08425 216.11424 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 -0.925508 -0.717099 -0.585419 -0.805317 -0.842759 0.438209 0.326473 -0.153345 -0.494664 -0.545830 0.343427 0.516266 0.670896 0.266634 0.953819 -0.507298 -0.832048 0.675600 -0.103489 -0.453230 0.392647 -0.268671 -0.327606 -0.238715 0.488035 -0.497853 0.150659 0.140824 0.157536 0.162441 0.153574 0.168538 0.151874 0.156684 0.182845 0.184113 0.187645 0.174061 0.154874 0.155809 0.164826 0.159696 0.175830 0.155262 0.152471 0.137281 -0.00000 -0.4270 4.3704 -2.7295 5.1704 -160.0346 -159.8088 -166.2962 -2.3594 -5.5291 -3.2908 2.0120 2.2377 -4.2497 -2.3594 -5.5291 -3.2908 -108.9550 62.7489 -8.3552 13.6929 59.9922 21.7374 22.4184 -6.3816 -29.0194 9.9668 -8579.1491 -4918.4823 -981.2057 -113.1043 -216.5361 -126.3455 77.0865 31.6600 1.8241 -2164.2768 -1656.3446 -995.0352 -39.0869 -10.0902 -7.3543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 VALENTIN 2023-05-11T00:00:00.000 0 Single Point Permethrin CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7845802 RMSD=7.075e-09 Dipole=-0.4559101,-1.8175115,0.7916522 Quadrupole=1.882358,1.9482949,-3.8306529,1.1489956,4.0132851,-2.2411079 PG=C01 [X(C21H20Cl2O3)] 0 3.6799973353 0.2556192307 -1.5518041283 0 4.5325712041 0.696183418 1.2179136989 0 -2.0709817394 -2.267658765 0.6772673833 0 -1.3038483138 -1.7260301539 -1.3783531582 0 -2.5084064454 2.7584271706 0.9532987255 0 1.3115182588 -3.1240612761 -0.2253096378 0 1.4718351046 -1.6175209534 -0.2640883729 0 0.2401306477 -2.2266218548 0.4008183815 0 2.1428954529 -3.9413022103 0.7443526901 0 1.0399671315 -3.8344044051 -1.5356411776 0 2.453414687 -0.9166911833 0.5823559392 0 -1.084093173 -2.0408504416 -0.2231498298 0 3.4108039486 -0.1069744929 0.1381359376 0 -3.4348056337 -2.0588101245 0.241115183 0 -3.8017935562 -0.595870729 0.1323787159 0 -2.9652757942 0.4032780327 0.6219882995 0 -5.0170486129 -0.2461361721 -0.4678787891 0 -3.3279402456 1.7397860701 0.4704179592 0 -5.3827945884 1.0931795778 -0.576243198 0 -4.5336870952 2.1015615702 -0.1165569169 0 -1.1437581926 2.7156751651 0.672433204 0 -0.2934608544 3.2731447474 1.624081218 0 -0.6441490448 2.2010204983 -0.5243857413 0 1.0772038761 3.3192051008 1.3713002942 0 0.7287176217 2.2456974183 -0.7590581817 0 1.5936019855 2.8045969354 0.1820464187 0 1.2829523369 -1.1741596015 -1.234912421 0 0.2212579951 -2.2241630389 1.4832482927 0 3.1292070332 -4.1400013651 0.3135189584 0 2.284002765 -3.4413356493 1.7037973267 0 1.6566332877 -4.9032842768 0.9311708509 0 0.4845296439 -3.2149917229 -2.2390951296 0 1.9910060924 -4.1116519445 -2.0000962729 0 0.4711317213 -4.752594833 -1.3584709861 0 2.4067862224 -1.0743159222 1.6540366674 0 -3.5956234301 -2.5672823173 -0.7108268033 0 -4.0360606645 -2.5524457374 1.0050761172 0 -2.0237940343 0.1609049001 1.0967973008 0 -5.6700601354 -1.0214402634 -0.8539595294 0 -6.3251852891 1.3595124785 -1.0408516236 0 -4.7899411514 3.1490198775 -0.2181351823 0 -0.7101292379 3.6629256903 2.5452001069 0 -1.3132713406 1.7680947788 -1.2568765883 0 1.7410415669 3.7517263878 2.1112746316 0 1.1202014804 1.8402924211 -1.684445941 0 2.6592865745 2.8364593608 -0.007812564