Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Permethrin CONF5 octanol EM64L-G16RevC.01 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 102 102 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C21H20Cl2O3)] C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 371.1288999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.783,-.0209,-1.7211;4.6489,.5333,.9773;-2.0192,-2.2136,.7179;-1.365,-1.7345,-1.366;-2.5545,2.8092,.8269;1.283,-3.1152,-.3121;1.4579,-1.6227,-.3688;.2572,-2.208,.337;2.1387,-3.9221,.6329;.9721,-3.8378,-1.599;2.4798,-.9445,.4447;-1.0954,-2.0213,-.2261;3.496,-.2435,-.0393;-3.3854,-2.0288,.3683;-3.7576,-.5847,.1634;-2.953,.4469,.6253;-4.9576,-.2869,-.477;-3.3266,1.7658,.3984;-5.3414,1.0327,-.6534;-4.5227,2.0707,-.2312;-1.1961,2.7658,.6694;-.4337,3.3942,1.6444;-.587,2.175,-.4326;.9472,3.4335,1.5139;.7952,2.2152,-.5438;1.5693,2.8404,.4245;1.2562,-1.1807,-1.3389;.29,-2.1934,1.421;3.1174,-4.1191,.1911;2.2994,-3.4249,1.5892;1.6685,-4.8853,.8397;.3614,-4.7231,-1.4113;.4528,-3.2184,-2.3266;1.9021,-4.1729,-2.0617;2.4077,-1.0235,1.5231;-3.6423,-2.6167,-.516;-3.9436,-2.4448,1.2078;-2.0299,.2394,1.1525;-5.5904,-1.088,-.8401;-6.2779,1.2599,-1.1463;-4.8061,3.1033,-.3913;-.9209,3.8519,2.4964;-1.1737,1.6881,-1.2016;1.5377,3.9257,2.2761;1.2663,1.7577,-1.4041;2.6465,2.8686,.3277; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084661/Gau-14760.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084661/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF5/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Permethrin CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7206 1.7222 1.3348 1.4223 1.2061 1.3669 1.3682 1.5037 1.5155 1.5087 1.5082 1.5108 1.4717 1.085 1.4769 1.0846 1.0917 1.0898 1.0916 1.0918 1.0876 1.0914 1.326 1.0837 1.5052 1.0925 1.0906 1.3875 1.3924 1.3895 1.0831 1.3856 1.0835 1.3856 1.3877 1.0824 1.0827 1.3881 1.3908 1.3876 1.083 1.3873 1.0828 1.3877 1.0825 1.3884 1.0823 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 118.1803 120.034 119.2366 117.8612 115.8359 120.8466 113.2701 121.1521 114.6113 118.1743 115.3239 115.8206 122.1602 114.5588 120.0535 115.954 114.019 110.5807 112.9144 110.2604 107.7685 107.6735 107.4439 110.9249 113.3526 109.4638 108.0412 107.4934 107.3394 125.0322 118.0531 116.9137 123.2301 110.2452 126.5246 114.0117 123.5697 122.4183 113.3109 110.7881 104.6457 110.3625 110.1267 107.2994 121.6402 118.745 119.5948 119.7014 120.9183 119.377 120.066 119.9587 119.9752 121.4312 117.5227 121.008 120.6749 119.8375 119.4715 118.8774 120.1939 120.9284 116.7497 122.6479 120.5521 119.5605 119.7935 120.6456 119.1778 121.093 119.7292 120.522 119.309 120.1672 120.843 119.0193 120.1358 119.3415 120.359 120.2989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -2.0561 177.8212 -71.998 52.6721 168.0104 43.111 -139.113 -147.3212 35.2483 2.1999 148.9929 -141.6985 5.0945 -141.2014 3.4812 1.9701 146.6526 -82.1096 38.7294 158.925 -150.7238 -29.8847 90.3109 63.3459 -175.815 -55.6195 -149.2171 -27.4654 92.3287 -79.2186 42.5331 162.3272 64.8171 -173.4312 -53.6371 136.3285 -7.2465 -6.8097 -150.3847 118.1543 -61.4575 -171.2228 9.1655 -28.2633 152.125 129.1047 -51.0229 -159.9825 19.8899 -15.75 164.1224 -0.2344 179.5527 179.3813 -0.8316 -16.4621 165.1686 -141.3621 40.2686 100.3544 -78.0149 179.1418 -0.1901 -2.5025 178.1657 178.5622 -1.5962 0.1588 -179.9996 -179.3887 2.9124 -0.0466 -177.7454 1.847 -179.6252 -177.9946 0.5332 -178.71 1.5175 -0.924 179.3035 -1.461 178.3098 -179.9941 -0.2233 -177.3584 2.3947 0.1294 179.8825 177.6336 -2.2642 0.298 -179.5998 -0.5703 179.9277 179.6787 0.1768 -0.293 -179.7859 179.6062 0.1133 0.5748 -179.7108 -179.9275 -0.2131 -0.1395 -179.8541 179.3478 -0.3669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2636.4600274949 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= 1.00D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 Berny optimization. local minimum Step number 23 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00328 0.00384 0.00636 0.00724 0.00888 0.01585 0.01939 0.01967 0.01979 0.02018 0.02119 0.02221 0.02229 0.02231 0.02238 0.02241 0.02246 0.02249 0.02251 0.02252 0.02256 0.02261 0.02263 0.02270 0.02321 0.02372 0.02456 0.02665 0.02922 0.03464 0.03851 0.04266 0.04500 0.04643 0.05564 0.05639 0.05882 0.05922 0.06008 0.07053 0.07370 0.08018 0.09992 0.10553 0.12018 0.12727 0.15074 0.15743 0.15979 0.15983 0.15991 0.15998 0.15999 0.16000 0.16002 0.16004 0.16009 0.16017 0.16025 0.16035 0.16053 0.16153 0.16404 0.16598 0.18256 0.19220 0.21843 0.22004 0.22085 0.22344 0.22920 0.23326 0.23458 0.23774 0.24322 0.24672 0.24991 0.25084 0.25341 0.25415 0.26358 0.27170 0.29304 0.31349 0.31496 0.31747 0.33302 0.33843 0.34497 0.34612 0.34622 0.34635 0.34666 0.34747 0.34799 0.34887 0.35137 0.35293 0.35398 0.35446 0.35551 0.35580 0.35604 0.35643 0.35648 0.35675 0.35701 0.35754 0.35825 0.35870 0.36785 0.40735 0.42479 0.42971 0.43234 0.43871 0.46205 0.47430 0.47469 0.47625 0.47733 0.47833 0.47922 0.49485 0.50618 0.51163 0.58564 0.58900 0.68774 1.05455 2.08563 -9.61969999e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30528 3.31194 2.55835 2.73030 2.29512 2.62187 2.62392 2.86510 2.89227 2.86672 2.86391 2.88620 2.78385 2.04805 2.79320 2.04648 2.06893 2.06265 2.06809 2.06939 2.05923 2.06837 2.51450 2.04907 2.85867 2.06273 2.06173 2.63036 2.64530 2.63443 2.04479 2.63105 2.05062 2.62561 2.63746 2.04915 2.04748 2.63202 2.63684 2.63485 2.04827 2.63310 2.04656 2.63571 2.04946 2.63592 2.04818 2.04674 2.05245 2.08252 2.08809 2.05124 2.02555 2.09731 1.98024 2.13056 1.99285 2.07144 1.99169 2.02228 2.13022 2.00911 2.07750 2.03787 1.98872 1.92025 1.96971 1.91851 1.88612 1.88354 1.88327 1.92594 1.96438 1.90922 1.89047 1.88278 1.88892 2.18984 2.05918 2.03413 2.14830 1.92668 2.20821 1.98485 2.16565 2.13265 1.97000 1.91379 1.81814 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0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00006 -0.00008 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00010 0.00009 0.00017 0.00020 0.00018 -0.00028 -0.00024 0.00065 0.00065 0.00000 -0.00005 0.00001 -0.00005 0.00011 0.00005 0.00013 0.00007 -0.00016 -0.00015 -0.00016 -0.00017 -0.00016 -0.00017 -0.00018 -0.00017 -0.00018 -0.00016 -0.00014 -0.00015 -0.00020 -0.00018 -0.00019 -0.00018 -0.00016 -0.00016 0.00005 0.00001 -0.00000 -0.00004 0.00020 0.00019 0.00019 0.00018 0.00025 0.00025 -0.00016 -0.00016 -0.00013 -0.00013 -0.00010 -0.00010 0.00007 0.00000 0.00007 0.00001 -0.00018 -0.00015 -0.00019 -0.00016 -0.00022 -0.00018 0.00006 0.00008 0.00002 0.00004 -0.00005 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00004 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00003 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00004 0.00002 0.00005 3.30528 3.31194 2.55836 2.73035 2.29511 2.62189 2.62397 2.86511 2.89230 2.86670 2.86391 2.88618 2.78386 2.04804 2.79320 2.04648 2.06894 2.06264 2.06810 2.06939 2.05923 2.06837 2.51451 2.04907 2.85865 2.06273 2.06173 2.63037 2.64529 2.63443 2.04479 2.63107 2.05063 2.62563 2.63744 2.04915 2.04748 2.63201 2.63684 2.63487 2.04827 2.63310 2.04657 2.63570 2.04946 2.63594 2.04818 2.04674 2.05248 2.08246 2.08814 2.05119 2.02557 2.09730 1.98024 2.13052 1.99285 2.07143 1.99173 2.02229 2.13023 2.00908 2.07755 2.03785 1.98871 1.92027 1.96973 1.91850 1.88611 1.88353 1.88326 1.92595 1.96439 1.90922 1.89047 1.88277 1.88891 2.18986 2.05917 2.03412 2.14831 1.92667 2.20820 1.98484 2.16566 2.13264 1.97003 1.91377 1.81811 1.93125 1.93055 1.89592 2.12255 2.07375 2.08679 2.08831 2.11285 2.08190 2.09611 2.09161 2.09546 2.11029 2.05437 2.11747 2.10528 2.09202 2.08574 2.07189 2.08826 2.12300 2.03782 2.13289 2.11114 2.08276 2.08110 2.11932 2.07819 2.09980 2.10519 2.10146 2.08502 2.09668 2.10574 2.08101 2.09644 2.08706 2.09784 2.09829 -0.05987 3.07921 -1.37328 0.78844 2.81482 0.80787 -2.38245 -2.55203 0.64454 0.04062 2.61941 -2.47951 0.09928 -2.47967 0.05659 0.01304 2.54930 -1.45175 0.65635 2.75955 -2.65552 -0.54742 1.55579 1.09201 -3.08307 -0.97987 -2.65492 -0.54084 1.55956 -1.43732 0.67675 2.77716 1.07099 -3.09812 -0.99772 2.35946 -0.13830 -0.12191 -2.61967 2.19342 -0.93844 -2.84680 0.30453 -0.37661 2.77471 2.27177 -0.87244 -2.78579 0.35318 -0.27087 2.86810 -0.01008 -3.14089 3.12191 -0.00890 -0.12698 3.02937 -2.27904 0.87731 1.90225 -1.22458 3.13008 0.00569 -0.02638 3.13242 3.12749 -0.01877 0.00035 3.13727 3.12415 0.03307 -0.03434 -3.12542 0.01991 -3.14047 -3.11700 0.00580 -3.10559 0.04519 -0.01295 3.13784 -0.01361 3.11859 -3.13648 -0.00428 -3.08470 0.05492 0.00264 -3.14092 3.08825 -0.05780 0.00391 3.14104 -0.00655 -3.14012 3.13706 0.00349 -0.00665 3.13602 3.13941 -0.00110 0.00386 -3.13579 3.13737 -0.00228 0.00282 -3.14071 -3.13986 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.001684 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.731490e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7491 1.7526 1.3538 1.4448 1.2145 1.3874 1.3885 1.5161 1.5305 1.517 1.5155 1.5273 1.4732 1.0838 1.4781 1.083 1.0948 1.0915 1.0944 1.0951 1.0897 1.0945 1.3306 1.0843 1.5127 1.0915 1.091 1.3919 1.3998 1.3941 1.0821 1.3923 1.0851 1.3894 1.3957 1.0844 1.0835 1.3928 1.3954 1.3943 1.0839 1.3934 1.083 1.3948 1.0845 1.3949 1.0839 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.5966 119.3198 119.6385 117.5272 116.0555 120.1672 113.4596 122.0723 114.1817 118.685 114.1155 115.8684 122.0528 115.1135 119.0321 116.7614 113.9452 110.0224 112.8563 109.9223 108.0668 107.919 107.9034 110.3483 112.551 109.3905 108.3161 107.8754 108.2271 125.4684 117.9824 116.547 123.0883 110.3907 126.5208 113.7234 124.0824 122.1916 112.8725 109.6519 104.172 110.6518 110.6129 108.6274 121.6122 118.8184 119.5641 119.652 121.058 119.2828 120.0976 119.84 120.0618 120.9097 117.708 121.3217 120.6241 119.8643 119.503 118.7102 119.6492 121.6385 116.7554 122.2104 120.958 119.3343 119.2376 121.428 119.0718 120.311 120.6166 120.4051 119.462 120.1313 120.6507 119.2317 120.1175 119.5784 120.1981 120.2234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -3.4359 176.4203 -78.6926 45.1633 161.2666 46.3041 -136.4907 -146.2577 36.8923 2.3274 150.0841 -142.0657 5.6909 -142.0808 3.2395 0.7399 146.0602 -83.1699 37.6144 158.1196 -152.1401 -31.3558 89.1494 62.5783 -176.6374 -56.1322 -152.1066 -30.9801 89.3647 -82.341 38.7855 159.1303 61.3731 -177.5003 -57.1555 135.1842 -7.9245 -6.985 -150.0937 125.6623 -53.7801 -163.1202 17.4375 -21.5928 158.9649 130.1724 -49.9775 -159.6069 20.2432 -15.5143 164.3358 -0.5817 -179.96 178.8677 -0.5105 -7.2648 173.5786 -130.568 50.2754 109.0035 -70.1531 179.3372 0.3218 -1.5124 179.4723 179.1952 -1.0731 0.021 179.7527 178.9991 1.8956 -1.968 -179.0715 1.1401 -179.9356 -178.591 0.3333 -177.935 2.5913 -0.742 179.7843 -0.7799 178.6828 -179.7081 -0.2453 -176.7422 3.1444 0.1499 -179.9634 176.9449 -3.3095 0.225 179.9706 -0.3746 -179.9156 179.7413 0.2003 -0.3811 179.6812 179.8741 -0.0636 0.2215 -179.6657 179.7594 -0.1278 0.1609 -179.9519 -179.902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0555983192 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.783,-.0209,-1.7211;4.6489,.5333,.9773;-2.0192,-2.2137,.7179;-1.365,-1.7344,-1.366;-2.5545,2.8092,.8269;1.283,-3.1152,-.3121;1.4579,-1.6227,-.3688;.2572,-2.208,.337;2.1387,-3.9221,.6329;.9721,-3.8378,-1.599;2.4798,-.9445,.4447;-1.0953,-2.0213,-.2261;3.496,-.2435,-.0392;-3.3854,-2.0288,.3683;-3.7576,-.5847,.1634;-2.953,.4469,.6253;-4.9575,-.2869,-.477;-3.3267,1.7658,.3984;-5.3414,1.0327,-.6534;-4.5227,2.0707,-.2312;-1.1961,2.7658,.6694;-.4337,3.3942,1.6444;-.587,2.175,-.4326;.9472,3.4335,1.5139;.7952,2.2152,-.5438;1.5693,2.8404,.4245;1.2562,-1.1807,-1.3389;.29,-2.1934,1.421;3.1174,-4.1191,.1911;2.2994,-3.4249,1.5892;1.6685,-4.8852,.8397;.3614,-4.7231,-1.4113;.4528,-3.2184,-2.3267;1.9021,-4.1729,-2.0617;2.4077,-1.0235,1.5231;-3.6423,-2.6167,-.516;-3.9436,-2.4448,1.2077;-2.0299,.2394,1.1525;-5.5904,-1.088,-.8401;-6.2779,1.2599,-1.1463;-4.8061,3.1033,-.3913;-.9209,3.852,2.4964;-1.1737,1.6881,-1.2016;1.5377,3.9257,2.2761;1.2663,1.7577,-1.4041;2.6465,2.8686,.3277; 0.000000 2.887604 0.000000 6.665048 7.216428 0.000000 5.437311 6.841120 2.236198 0.000000 7.393702 7.555906 5.052505 5.183527 0.000000 4.220173 5.128708 3.574674 3.166867 7.150016 0.000000 3.130586 4.079573 3.690619 2.995972 6.096878 1.503739 0.000000 4.631477 5.216528 2.308040 2.399146 5.772191 1.515469 1.510786 0.000000 4.843943 5.125455 4.496003 4.588805 8.208185 1.508727 2.598782 2.562369 0.000000 4.741786 6.265977 4.117533 3.152877 7.906036 1.508232 2.579883 2.629703 2.519718 0.000000 2.691096 2.678221 4.682547 4.322601 6.291359 2.591670 1.471688 2.558892 3.002899 3.849722 0.000000 5.480437 6.400824 1.334780 1.206057 5.154812 2.619245 2.588133 1.476863 3.848321 3.075555 3.793521 0.000000 1.720623 1.722221 5.905277 5.254762 6.832178 3.635698 2.482856 3.806667 3.978137 4.660618 1.326004 4.927056 0.000000 7.731927 8.454852 1.422251 2.678873 4.930201 4.841148 4.915849 3.647063 5.845483 5.111798 5.965001 2.365894 7.120838 0.000000 7.793003 8.519514 2.445998 3.063626 3.661515 5.660137 5.344413 4.334006 6.791512 6.004935 6.254103 3.050114 7.264485 1.505245 0.000000 7.148383 7.610568 2.821191 3.353477 2.404175 5.613490 4.972765 4.175763 6.709214 6.222008 5.611085 3.204371 6.519863 2.526246 1.387451 0.000000 8.832677 9.750464 3.711317 3.973920 4.130490 6.853497 6.553956 5.616597 8.049996 7.002045 7.523011 4.241179 8.464991 2.494039 1.392353 2.402452 0.000000 7.631007 8.090952 4.200915 4.383278 1.366931 6.751137 5.912961 5.351509 7.891572 7.339597 6.408027 4.439708 7.125848 3.795163 2.401268 1.389482 2.764050 0.000000 9.246940 10.134839 4.843189 4.896637 3.621321 7.823327 7.305040 6.544246 9.064014 8.029778 8.141649 5.247751 8.950206 3.773947 2.406608 2.771773 1.385633 2.388085 0.000000 8.693684 9.377768 5.052102 5.073251 2.353483 7.784978 7.030529 6.440263 9.001875 8.183784 7.653973 5.337712 8.348201 4.296310 2.791461 2.415414 2.409929 1.385611 1.387731 0.000000 6.186461 6.264415 5.047287 4.942062 1.368216 6.457221 5.232715 5.192436 7.473292 7.311279 5.227761 4.871213 5.619111 5.279366 4.247793 2.909677 4.978163 2.369112 4.683701 3.515789 0.000000 6.385205 5.870466 5.900881 6.019423 2.347034 7.010522 5.727232 5.794083 7.821011 8.049731 5.362138 5.767532 5.613427 6.304734 5.392035 4.009030 6.206186 3.545921 5.911218 4.689365 1.388120 0.000000 5.057628 5.665471 4.757615 4.093912 2.420681 5.612245 4.313757 4.529375 6.763025 6.320204 4.461633 4.232004 4.761829 5.113078 4.245475 3.115055 5.016425 2.891974 4.894678 3.942239 1.390850 2.413326 0.000000 5.517300 4.733035 6.428388 6.352057 3.622711 6.806845 5.419550 5.804165 7.503388 7.909695 4.760220 6.079068 4.735992 7.065455 6.332936 4.992159 7.257555 4.721409 7.071646 5.901126 2.398523 1.387623 2.779709 0.000000 3.913237 4.471382 5.396995 4.576267 3.667752 5.357669 3.898660 4.542002 6.391820 6.146834 3.714662 4.650067 3.687037 6.026628 5.391488 4.306175 6.273702 4.251981 6.250482 5.329075 2.395898 2.772840 1.387275 2.396170 0.000000 4.206090 3.887395 6.205411 5.722360 4.143569 6.007793 4.534455 5.216859 6.789578 7.003526 3.892946 5.582103 3.665756 6.947005 6.338472 5.120647 7.293358 5.012588 7.224129 6.175406 2.777262 2.409796 2.413962 1.387701 1.388414 0.000000 2.806426 4.451191 4.003224 2.679171 5.927182 2.190298 1.084997 2.204990 3.490266 2.684906 2.175787 2.734003 2.753932 5.017730 5.267866 4.921871 6.336558 5.718590 6.992666 6.722635 5.061797 5.717126 3.934348 5.433692 3.518036 4.401878 0.000000 5.176279 5.160635 2.413943 3.273724 5.785399 2.199868 2.212057 1.084630 2.650858 3.505643 2.703361 2.159069 4.026532 3.826685 4.533491 4.256944 5.896924 5.459068 6.813504 6.638856 5.231406 5.638728 4.825749 5.665986 4.852996 5.288581 3.094561 0.000000 4.571026 4.960675 5.503892 5.310650 8.976425 2.150826 3.049421 3.443019 1.091700 2.808131 3.247832 4.724591 3.900779 6.832752 7.730338 7.608331 8.963044 8.729288 9.940101 9.841870 8.138596 8.436322 7.329840 7.968772 6.786414 7.133368 3.799905 3.635232 0.000000 4.974559 4.643506 4.569145 5.001931 7.937691 2.178100 2.791025 2.686991 1.089750 3.478010 2.737667 4.097545 3.768930 5.979706 6.840145 6.596104 8.171905 7.746923 9.125930 8.947476 7.168709 7.346676 6.616508 6.990912 6.214765 6.414347 3.833914 2.362796 1.762236 0.000000 5.889857 6.185672 4.555392 4.898483 8.777203 2.146727 3.485515 3.067958 1.091590 2.743938 4.042694 4.120306 5.065345 5.824377 6.956633 7.059495 8.172076 8.329653 9.294670 9.373524 8.171538 8.579988 7.520165 8.377178 7.286493 7.737423 4.317443 3.079633 1.762655 1.758499 0.000000 5.823558 7.191527 4.061790 3.451726 8.381402 2.154735 3.449832 3.064805 2.824730 1.091764 4.712706 3.290357 5.636906 4.946142 6.047474 6.470093 6.988795 7.680003 8.137920 8.449973 7.927100 8.709776 7.031397 8.685089 7.005747 7.876259 3.654397 3.798192 3.244722 3.800568 2.608065 0.000000 4.656237 6.526740 4.048445 2.535603 7.437811 2.181324 2.718349 2.855528 3.477943 1.087631 4.118132 2.870937 4.831437 4.838331 5.555578 5.809343 6.425460 6.822931 7.378680 7.557828 6.892452 7.764131 5.810068 7.696908 5.728826 6.747144 2.402760 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0.2325937 0.1342559 0.0955234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 725 725 725 725 725 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.04D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 720 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 -1.22579504e-01 1.47067640e+00 -1.07638188e+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 0.002216260 0.002090745 -0.014524514 0.009629134 0.006439361 0.009107794 0.000736483 -0.004727538 0.013217652 -0.002536457 0.002834654 -0.015011109 -0.005251025 0.010096402 0.005739102 0.002413212 -0.006332313 -0.002230942 0.004239268 0.006846965 -0.003101074 -0.006209516 0.001605267 0.006141592 0.002128523 -0.002338788 0.003460116 -0.000909410 -0.001353661 -0.003921158 -0.003351531 -0.001095172 0.002899839 0.011181479 -0.000862125 0.003754723 -0.006182405 -0.003589199 0.002603786 -0.012017530 -0.001343738 -0.001916762 -0.000481606 -0.001057479 0.000606311 0.003698107 -0.001472737 0.003340293 -0.003026407 -0.003513991 -0.001701242 -0.004893801 -0.005630991 -0.003374676 -0.004440372 0.000906529 -0.002435375 -0.002487295 0.004613506 -0.000649161 0.007585390 -0.000609831 0.000313827 -0.001113528 0.002794073 0.004118646 -0.001737352 -0.002017791 -0.005110261 0.002840506 0.002028458 0.003783327 0.002241995 -0.002129229 -0.004034651 0.005168253 0.000177850 -0.001098718 -0.000611779 -0.000387434 0.000615902 -0.001444269 -0.000030832 -0.000916595 0.001757995 -0.000116029 -0.001403691 0.000294540 0.000868914 0.001024284 -0.001203498 -0.001815181 -0.000063204 -0.001315021 -0.001739346 0.001021718 -0.001728972 0.001977012 0.000161344 0.002251855 -0.000634503 -0.000382900 0.000249695 0.000019123 0.000406090 0.002231781 0.000093841 -0.000950345 0.000403786 -0.000359680 0.001485834 0.000186178 -0.000319323 -0.001119214 -0.000465787 -0.001009397 -0.000450474 -0.001240631 0.000354376 -0.000796179 0.001140465 0.001046757 0.000292416 -0.001594488 -0.000170166 0.000127999 -0.001190704 0.000034348 0.000855210 0.000891344 0.000709460 0.001073926 0.000679169 -0.000689903 -0.000872335 0.001267965 -0.000191266 -0.000087152 0.015011109 0.003884795 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.71370149717 -1958.71370506353 -0.000003566352 -1958.71370501548 0.000000048050 -1958.71370511703 -0.000000101551 -1958.71370511811 -0.000000001080 -1958.71370511854 -0.000000000434 -1958.71370511871 -0.000000000171 -1958.71370511853 0.000000000179 -1958.71370511869 -0.000000000157 -1958.71370512 9 1.952062626023e+03 -9.862004046769e+03 3.322827394740e+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) PT283347.200S 2023-05-11T23:34:55.000 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 0.151530 0.349515 0.079611 -0.264644 -0.003665 0.411646 0.458728 0.027423 -0.494210 -0.581428 -0.889622 -0.909375 -0.291907 -0.053665 0.523980 0.686055 -0.456559 -0.894610 -0.181329 -0.207996 -0.765242 -0.071748 0.273912 -0.442758 0.477015 -0.327174 0.185454 0.192266 0.160151 0.151022 0.163864 0.160864 0.163902 0.159112 0.192300 0.206609 0.213132 0.170321 0.151680 0.161539 0.157041 0.156280 0.174685 0.160418 0.159559 0.156318 -0.00000 -101.57262 -101.57133 -19.17728 -19.16816 -19.12195 -10.31417 -10.28735 -10.24157 -10.24050 -10.23538 -10.20781 -10.20096 -10.19908 -10.19609 -10.19496 -10.18145 -10.17824 -10.17821 -10.17757 -10.17619 -10.17618 -10.17554 -10.17553 -10.17129 -10.16207 -10.15857 -9.48721 -9.48582 -7.25198 -7.25068 -7.24191 -7.24162 -7.24041 -7.24026 -1.11751 -1.08483 -1.03216 -0.92341 -0.89292 -0.87229 -0.85739 -0.84331 -0.79178 -0.77309 -0.76564 -0.75354 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64037 -0.61869 -0.60957 -0.58978 -0.58273 -0.56207 -0.55494 -0.54913 -0.51944 -0.51256 -0.50062 -0.49213 -0.48835 -0.47962 -0.47885 -0.47621 -0.46957 -0.45244 -0.44661 -0.44203 -0.43742 -0.43593 -0.42812 -0.41978 -0.41133 -0.41058 -0.40405 -0.40303 -0.39895 -0.38668 -0.38000 -0.37928 -0.37391 -0.36685 -0.36091 -0.35970 -0.35445 -0.34809 -0.34621 -0.33762 -0.33187 -0.32379 -0.32151 -0.31967 -0.29998 -0.28885 -0.26697 -0.25978 -0.25517 -0.24653 -0.22954 -0.02920 -0.02701 -0.02245 -0.01878 -0.01090 -0.00823 -0.00449 0.00359 0.01321 0.01473 0.01775 0.02071 0.02718 0.02996 0.03765 0.03852 0.04133 0.04442 0.04632 0.05105 0.05405 0.05937 0.06056 0.06553 0.06749 0.06870 0.07173 0.07596 0.08257 0.08433 0.08775 0.08994 0.09244 0.09741 0.10157 0.10342 0.10459 0.11024 0.11300 0.11338 0.11818 0.11980 0.12325 0.12507 0.12667 0.12911 0.13133 0.13219 0.13462 0.13725 0.14004 0.14514 0.14608 0.14953 0.15071 0.15357 0.15558 0.16001 0.16021 0.16283 0.16565 0.16753 0.17099 0.17372 0.17631 0.17713 0.18307 0.18533 0.18960 0.19283 0.19368 0.19735 0.19782 0.20167 0.20414 0.20586 0.20693 0.20933 0.21318 0.21567 0.21861 0.22007 0.22129 0.22346 0.22765 0.22973 0.23000 0.23434 0.23568 0.23704 0.23821 0.23929 0.24412 0.24558 0.24698 0.24935 0.25226 0.25678 0.25927 0.26022 0.26155 0.26475 0.26684 0.26821 0.27084 0.27548 0.27846 0.27882 0.28058 0.28327 0.28466 0.29013 0.29045 0.29236 0.29766 0.29877 0.30091 0.30389 0.30646 0.30929 0.31309 0.31493 0.31933 0.32320 0.32630 0.33009 0.33167 0.33475 0.33997 0.34252 0.34620 0.35355 0.35667 0.35849 0.36429 0.36554 0.36876 0.37094 0.37372 0.38255 0.38455 0.38613 0.39037 0.39273 0.39933 0.40487 0.40900 0.41334 0.42073 0.42322 0.44122 0.44804 0.45113 0.46080 0.46460 0.47119 0.47318 0.47906 0.48317 0.48885 0.49522 0.49934 0.50843 0.51233 0.51763 0.52203 0.52312 0.53371 0.53596 0.54406 0.54987 0.55309 0.55596 0.56213 0.57087 0.57471 0.57831 0.58170 0.58257 0.58833 0.59783 0.59863 0.60216 0.60671 0.61217 0.61932 0.62254 0.62788 0.63056 0.63960 0.64235 0.64957 0.65453 0.65588 0.66286 0.66411 0.67261 0.67290 0.67832 0.68459 0.68652 0.69423 0.69561 0.69703 0.70269 0.70457 0.70733 0.71120 0.71656 0.71936 0.72293 0.72531 0.72946 0.73180 0.74013 0.74791 0.74852 0.75353 0.75569 0.75868 0.76331 0.76609 0.77083 0.77298 0.78173 0.78446 0.78812 0.79163 0.79837 0.80619 0.80956 0.81585 0.81910 0.82526 0.82822 0.83359 0.84261 0.84610 0.85049 0.85648 0.86173 0.86487 0.87336 0.88068 0.88895 0.89485 0.89553 0.90566 0.90660 0.91024 0.92463 0.92980 0.93781 0.93944 0.94425 0.95094 0.96267 0.96354 0.96667 0.97412 0.98415 0.98558 0.99473 0.99610 1.01679 1.01976 1.02468 1.03280 1.03677 1.04203 1.04558 1.05448 1.05544 1.06957 1.08328 1.08448 1.08671 1.09255 1.10169 1.10726 1.10905 1.12151 1.13181 1.13430 1.14971 1.15101 1.15459 1.16781 1.18300 1.18840 1.20401 1.21367 1.21606 1.23189 1.23823 1.26053 1.28194 1.28550 1.30745 1.30876 1.31527 1.31699 1.33322 1.34465 1.35259 1.35673 1.37028 1.37887 1.39894 1.41464 1.42260 1.42281 1.43907 1.44666 1.46413 1.47128 1.47870 1.48297 1.48562 1.49960 1.50918 1.52045 1.52494 1.52523 1.53640 1.54431 1.54805 1.55646 1.56406 1.56793 1.57216 1.58665 1.58888 1.59111 1.59878 1.60244 1.61362 1.61649 1.62765 1.64157 1.64644 1.64805 1.66403 1.66782 1.67276 1.67693 1.67857 1.68827 1.69152 1.70026 1.70646 1.71228 1.72500 1.72698 1.73731 1.73988 1.74793 1.75749 1.76320 1.76627 1.77204 1.77605 1.79467 1.80059 1.80995 1.81555 1.82020 1.83469 1.84424 1.85570 1.86334 1.86813 1.88096 1.88671 1.90042 1.91240 1.91410 1.91732 1.92452 1.93187 1.93653 1.94247 1.94661 1.95714 1.96167 1.97121 1.97738 1.98685 1.99108 1.99626 2.00493 2.01097 2.01943 2.02214 2.02749 2.03413 2.04053 2.04625 2.05526 2.07723 2.08241 2.09518 2.09710 2.10430 2.11750 2.13056 2.14274 2.16047 2.16361 2.17676 2.19474 2.20402 2.23810 2.24020 2.24471 2.26161 2.27324 2.28362 2.28482 2.30382 2.31611 2.32929 2.34318 2.34732 2.35194 2.35976 2.36839 2.39068 2.40530 2.41305 2.41883 2.42795 2.44478 2.45706 2.47139 2.48241 2.49107 2.49709 2.50944 2.51836 2.52492 2.53030 2.53945 2.54897 2.55356 2.56556 2.57944 2.61566 2.62084 2.62639 2.63690 2.64589 2.65664 2.66641 2.66943 2.67177 2.67898 2.68224 2.71077 2.71789 2.72267 2.72713 2.73801 2.74365 2.75081 2.75901 2.76453 2.77346 2.77565 2.78277 2.79064 2.80726 2.80879 2.80957 2.81607 2.82038 2.83691 2.84231 2.84705 2.85091 2.86687 2.86877 2.87681 2.88925 2.89055 2.90364 2.92138 2.92559 2.94020 2.94168 2.95142 2.95752 2.97478 2.98356 2.99550 3.00949 3.01533 3.03162 3.05996 3.06669 3.07651 3.09430 3.10878 3.11795 3.11880 3.12217 3.15636 3.15843 3.17475 3.18285 3.19392 3.20611 3.21721 3.23127 3.25420 3.28016 3.28420 3.30836 3.35644 3.37268 3.38311 3.38669 3.40231 3.41960 3.46171 3.48051 3.53304 3.55077 3.56268 3.58383 3.61319 3.62426 3.64508 3.65476 3.66513 3.69646 3.70826 3.73647 3.79018 3.80426 3.82838 3.84065 3.84828 3.85863 3.94921 3.99772 4.00888 4.04119 4.04554 4.11053 4.13626 4.14465 4.16321 4.18070 4.18847 4.22732 4.24745 4.31250 4.32042 4.53713 4.55604 4.84657 4.85573 5.10589 5.13897 5.16198 5.28802 5.42062 5.44169 5.67127 5.87849 5.89996 9.78763 9.80911 23.54105 23.59735 23.63078 23.80136 23.84164 23.87573 23.88851 23.95128 23.96576 23.96908 23.97324 23.98181 23.99472 24.01032 24.07892 24.08134 24.09780 24.10638 24.19101 24.19448 24.20112 25.93697 25.98099 26.00318 26.11539 26.61584 26.71835 49.93418 49.98681 50.03072 215.78397 215.80797 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 0.067679 0.231581 0.055111 -0.269028 -0.024566 0.469804 0.644614 -0.082006 -0.511293 -0.563725 -1.336841 -0.862221 0.199519 -0.052528 0.429927 0.706848 -0.352244 -0.928550 -0.165224 -0.226771 -0.703036 -0.105988 0.344020 -0.500459 0.011062 0.080592 0.187163 0.196059 0.161624 0.150388 0.166543 0.160149 0.161179 0.161190 0.198724 0.214765 0.214335 0.176397 0.155232 0.164411 0.159724 0.158868 0.175318 0.163103 0.169367 0.149184 -0.00000 -1.61299820e-01 1.60988888e+00 -9.30210174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4100 4.0919 -2.3644 4.7436 -160.4975 -161.2896 -166.7929 -2.3352 -6.0695 -3.1517 2.3625 1.5704 -3.9329 -2.3352 -6.0695 -3.1517 -105.8784 64.6500 -6.7163 14.9953 58.8105 22.4609 23.9831 -8.9414 -27.2501 8.2523 -8572.4932 -5052.5278 -990.0903 -103.7429 -213.8761 -130.8177 73.1398 32.2256 4.1669 -2182.8723 -1668.6343 -1012.7595 -31.8137 -12.6331 -7.9208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1958.7137051 5.606E-9 7.763E-6 2.1674741,1.4552857,-3.6227598,0.9357929,4.3423807,-2.3801023 C01 [X(C21H20Cl2O3)] -0.4470264 -1.6834424 0.6702537 -0.000002205 -0.000002179 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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:3.6452,.2645,-1.5953;4.5013,.72,1.1719;-2.071,-2.2581,.6207;-1.2739,-1.8129,-1.4456;-2.5054,2.7617,.9588;1.3232,-3.166,-.2167;1.4816,-1.66,-.2923;.242,-2.2563,.3715;2.1446,-3.9574,.7834;1.0704,-3.9096,-1.5128;2.4511,-.9324,.5448;-1.0741,-2.0807,-.2779;3.3887,-.1018,.0956;-3.4262,-2.0436,.1681;-3.796,-.5787,.0925;-2.9467,.4139,.573;-5.0319,-.2224,-.4598;-3.3224,1.7524,.47;-5.4065,1.1169,-.5272;-4.5494,2.1187,-.0693;-1.1475,2.7371,.6699;-.2889,3.229,1.6501;-.6572,2.3064,-.5634;1.0794,3.2933,1.3899;.7134,2.3691,-.8064;1.5858,2.8623,.1638;1.2998,-1.2433,-1.2762;.2058,-2.2255,1.4534;3.1389,-4.1622,.3733;2.2713,-3.4369,1.7343;1.6602,-4.9174,.9872;.5055,-4.8279,-1.321;.5168,-3.3119,-2.2365;2.0275,-4.1917,-1.9625;2.4126,-1.0852,1.6176;-3.5709,-2.5276,-.7995;-4.04,-2.5569,.9098;-1.9896,.1651,1.0123;-5.6958,-.9923,-.8394;-6.3652,1.3886,-.9548;-4.8153,3.1671,-.1331;-.6998,3.5555,2.5985;-1.3342,1.9253,-1.3179;1.7499,3.6747,2.1521;1.0976,2.0304,-1.7616;2.6499,2.9087,-.0327; Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Permethrin CONF5 octanol EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6452,.2645,-1.5953;4.5013,.72,1.1719;-2.071,-2.2581,.6207;-1.2739,-1.8129,-1.4456;-2.5054,2.7617,.9588;1.3232,-3.166,-.2167;1.4815,-1.66,-.2923;.242,-2.2563,.3715;2.1446,-3.9574,.7834;1.0704,-3.9096,-1.5128;2.4511,-.9324,.5448;-1.0741,-2.0807,-.2779;3.3887,-.1018,.0956;-3.4262,-2.0436,.1681;-3.796,-.5787,.0925;-2.9467,.4139,.573;-5.0319,-.2224,-.4598;-3.3224,1.7524,.47;-5.4065,1.1169,-.5272;-4.5494,2.1187,-.0693;-1.1475,2.7371,.6699;-.2889,3.229,1.6501;-.6572,2.3064,-.5634;1.0794,3.2933,1.3899;.7134,2.3691,-.8064;1.5858,2.8623,.1638;1.2998,-1.2433,-1.2762;.2058,-2.2255,1.4534;3.1389,-4.1622,.3733;2.2713,-3.4369,1.7344;1.6602,-4.9174,.9872;.5055,-4.8279,-1.321;.5168,-3.3119,-2.2365;2.0275,-4.1917,-1.9625;2.4126,-1.0852,1.6176;-3.5709,-2.5276,-.7995;-4.04,-2.5569,.9098;-1.9896,.1651,1.0123;-5.6958,-.9923,-.8394;-6.3652,1.3886,-.9548;-4.8153,3.1671,-.1331;-.6998,3.5555,2.5985;-1.3342,1.9253,-1.3179;1.7499,3.6747,2.1521;1.0976,2.0304,-1.7616;2.6499,2.9087,-.0327; Optimization Permethrin CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7491 1.7526 1.3538 1.4448 1.2145 1.3874 1.3885 1.5161 1.5305 1.517 1.5155 1.5273 1.4732 1.0838 1.4781 1.083 1.0948 1.0915 1.0944 1.0951 1.0897 1.0945 1.3306 1.0843 1.5127 1.0915 1.091 1.3919 1.3998 1.3941 1.0821 1.3923 1.0851 1.3894 1.3957 1.0844 1.0835 1.3928 1.3954 1.3943 1.0839 1.3934 1.083 1.3948 1.0845 1.3949 1.0839 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.5966 119.3198 119.6385 117.5272 116.0555 120.1672 113.4596 122.0723 114.1817 118.685 114.1155 115.8684 122.0528 115.1135 119.0321 116.7614 113.9452 110.0224 112.8563 109.9223 108.0668 107.919 107.9034 110.3483 112.551 109.3905 108.3161 107.8754 108.2271 125.4684 117.9824 116.547 123.0883 110.3907 126.5208 113.7234 124.0824 122.1916 112.8725 109.6519 104.172 110.6518 110.6129 108.6274 121.6122 118.8184 119.5641 119.652 121.058 119.2828 120.0976 119.84 120.0618 120.9097 117.708 121.3217 120.6241 119.8643 119.503 118.7102 119.6492 121.6385 116.7554 122.2104 120.958 119.3343 119.2376 121.428 119.0718 120.311 120.6166 120.4051 119.462 120.1313 120.6507 119.2317 120.1175 119.5784 120.1981 120.2234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -3.4359 176.4203 -78.6926 45.1633 161.2666 46.3041 -136.4907 -146.2577 36.8923 2.3274 150.0841 -142.0657 5.6909 -142.0808 3.2395 0.7399 146.0602 -83.1699 37.6144 158.1196 -152.1401 -31.3558 89.1494 62.5783 -176.6374 -56.1322 -152.1066 -30.9801 89.3647 -82.341 38.7855 159.1303 61.3731 -177.5003 -57.1555 135.1842 -7.9245 -6.985 -150.0937 125.6623 -53.7801 -163.1202 17.4375 -21.5928 158.9649 130.1724 -49.9775 -159.6069 20.2432 -15.5143 164.3358 -0.5817 -179.96 178.8677 -0.5105 -7.2648 173.5786 -130.568 50.2754 109.0035 -70.1531 179.3372 0.3218 -1.5124 179.4723 179.1952 -1.0731 0.021 179.7527 178.9991 1.8956 -1.968 -179.0715 1.1401 -179.9356 -178.591 0.3333 -177.935 2.5913 -0.742 179.7843 -0.7799 178.6828 -179.7081 -0.2453 -176.7422 3.1444 0.1499 -179.9634 176.9449 -3.3095 0.225 179.9706 -0.3746 -179.9156 179.7413 0.2003 -0.3811 179.6812 179.8741 -0.0636 0.2215 -179.6657 179.7594 -0.1278 0.1609 -179.9519 -179.902 -0.0148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00169 0.00211 0.00237 0.00350 0.00533 0.01427 0.01587 0.01727 0.01743 0.01745 0.01787 0.01823 0.01883 0.01921 0.01993 0.02036 0.02099 0.02203 0.02257 0.02314 0.02317 0.02454 0.02590 0.02711 0.02726 0.02776 0.02876 0.02931 0.02995 0.03088 0.03160 0.03274 0.03930 0.04384 0.04439 0.04573 0.04681 0.05373 0.05738 0.06398 0.06415 0.06702 0.07799 0.08985 0.09820 0.10109 0.10674 0.10691 0.11152 0.11440 0.11667 0.11840 0.12034 0.12136 0.12144 0.12326 0.12392 0.12565 0.12667 0.12726 0.13878 0.14241 0.14871 0.15667 0.15849 0.16045 0.17256 0.18074 0.18214 0.18584 0.18736 0.19111 0.19272 0.19424 0.19437 0.20130 0.20941 0.21651 0.21877 0.22416 0.22756 0.24407 0.25588 0.26334 0.26840 0.28572 0.29728 0.29948 0.30180 0.31656 0.31893 0.32343 0.32854 0.32962 0.33169 0.33337 0.33503 0.33624 0.33835 0.34353 0.34702 0.34983 0.35084 0.35391 0.35483 0.35537 0.35607 0.35698 0.35754 0.35864 0.35900 0.35982 0.36029 0.36219 0.36725 0.38155 0.39493 0.40215 0.41474 0.43071 0.44629 0.46228 0.46409 0.46581 0.47040 0.49935 0.50747 0.55078 0.62439 0.81187 2.15156 Angle between quadratic step and forces= 79.38 degrees. 1 2 0.00069091 0.00000023 0.00000010 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 3.30528 3.31194 2.55835 2.73030 2.29512 2.62187 2.62392 2.86510 2.89227 2.86672 2.86391 2.88620 2.78385 2.04805 2.79320 2.04648 2.06893 2.06265 2.06809 2.06939 2.05923 2.06837 2.51450 2.04907 2.85867 2.06273 2.06173 2.63036 2.64530 2.63443 2.04479 2.63105 2.05062 2.62561 2.63746 2.04915 2.04748 2.63202 2.63684 2.63485 2.04827 2.63310 2.04656 2.63571 2.04946 2.63592 2.04818 2.04674 2.05245 2.08252 2.08809 2.05124 2.02555 2.09731 1.98024 2.13056 1.99285 2.07144 1.99169 2.02228 2.13022 2.00911 2.07750 2.03787 1.98872 1.92025 1.96971 1.91851 1.88612 1.88354 1.88327 1.92594 1.96438 1.90922 1.89047 1.88278 1.88892 2.18984 2.05918 2.03413 2.14830 1.92668 2.20821 1.98485 2.16565 2.13265 1.97000 1.91379 1.81814 1.93124 1.93056 1.89591 2.12253 2.07377 2.08679 2.08832 2.11286 2.08188 2.09610 2.09160 2.09547 2.11027 2.05439 2.11746 2.10529 2.09203 2.08572 2.07188 2.08827 2.12299 2.03777 2.13297 2.11111 2.08278 2.08109 2.11932 2.07820 2.09982 2.10516 2.10147 2.08500 2.09669 2.10575 2.08099 2.09645 2.08704 2.09785 2.09829 -0.05997 3.07912 -1.37345 0.78825 2.81463 0.80816 -2.38221 -2.55268 0.64389 0.04062 2.61946 -2.47951 0.09933 -2.47978 0.05654 0.01291 2.54923 -1.45159 0.65650 2.75971 -2.65535 -0.54726 1.55595 1.09220 -3.08290 -0.97969 -2.65476 -0.54070 1.55971 -1.43712 0.67693 2.77735 1.07116 -3.09797 -0.99755 2.35941 -0.13831 -0.12191 -2.61963 2.19322 -0.93864 -2.84698 0.30434 -0.37687 2.77446 2.27194 -0.87227 -2.78567 0.35331 -0.27078 2.86820 -0.01015 -3.14089 3.12183 -0.00891 -0.12680 3.02952 -2.27884 0.87747 1.90247 -1.22440 3.13002 0.00562 -0.02640 3.13238 3.12755 -0.01873 0.00037 3.13728 3.12412 0.03308 -0.03435 -3.12539 0.01990 -3.14047 -3.11700 0.00582 -3.10555 0.04523 -0.01295 3.13783 -0.01361 3.11860 -3.13650 -0.00428 -3.08473 0.05488 0.00262 -3.14095 3.08827 -0.05776 0.00393 3.14108 -0.00654 -3.14012 3.13708 0.00350 -0.00665 3.13603 3.13940 -0.00111 0.00387 -3.13576 3.13739 -0.00223 0.00281 -3.14075 -3.13988 -0.00026 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 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-3.09819 -0.99782 2.35961 -0.13831 -0.12177 -2.61969 2.19392 -0.93791 -2.84629 0.30507 -0.37608 2.77528 2.27126 -0.87292 -2.78632 0.35269 -0.27123 2.86778 -0.01011 -3.14082 3.12184 -0.00887 -0.12707 3.02925 -2.27913 0.87720 1.90218 -1.22468 3.13003 0.00567 -0.02640 3.13242 3.12754 -0.01871 0.00037 3.13731 3.12419 0.03307 -0.03432 -3.12544 0.01991 -3.14049 -3.11702 0.00578 -3.10560 0.04519 -0.01292 3.13787 -0.01364 3.11856 -3.13650 -0.00429 -3.08475 0.05488 0.00263 -3.14092 3.08832 -0.05775 0.00393 3.14105 -0.00656 -3.14012 3.13703 0.00347 -0.00667 3.13599 3.13942 -0.00111 0.00388 -3.13580 3.13738 -0.00230 0.00281 -3.14069 -3.13985 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.002628 0.000691 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.330316e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2628.4583645481 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 -0.0556655329 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.932143 0.000000 6.629417 7.236543 0.000000 5.341891 6.827847 2.259023 0.000000 7.112625 7.301223 5.049848 5.312616 0.000000 4.365847 5.208592 3.611899 3.175830 7.153798 0.000000 3.175367 4.114267 3.716436 2.990987 6.083803 1.516143 0.000000 4.669524 5.257390 2.326378 2.407597 5.750898 1.530526 1.527312 0.000000 5.072921 5.251976 4.548122 4.610169 8.173116 1.517001 2.621983 2.585241 0.000000 4.905109 6.357053 4.140978 3.145903 7.962496 1.515513 2.592172 2.640177 2.535464 0.000000 2.727313 2.706834 4.713044 4.314241 6.195607 2.615491 1.473150 2.581237 3.049820 3.873454 0.000000 5.432079 6.405542 1.353820 1.214523 5.198729 2.632196 2.590095 1.478098 3.874083 3.077118 3.797728 0.000000 1.749077 1.752601 5.893469 5.200265 6.609481 3.708468 2.493097 3.823494 4.109271 4.739281 1.330617 4.896110 0.000000 7.644700 8.455177 1.444811 2.699865 4.956187 4.895306 4.944185 3.679976 5.922412 5.150369 5.993296 2.394271 7.086465 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6282,-.6425,1.7228;4.3717,-1.6598,-.9248;-1.597,2.4317,-.9597;-.8696,2.185,1.1648;-2.8774,-2.4338,-.5262;1.9087,2.8738,-.211;1.8106,1.393,.0992;.6843,2.0791,-.6712;2.8438,3.3505,-1.3062;1.7962,3.8415,.9499;2.6361,.3914,-.5978;-.6371,2.2307,-.0264;3.4232,-.5052,-.0088;-2.9651,2.5215,-.504;-3.5768,1.1696,-.2098;-2.9118,-.0143,-.5157;-4.8506,1.1167,.3684;-3.5077,-1.2379,-.2141;-5.4458,-.1134,.635;-4.7744,-1.3041,.3529;-1.5325,-2.5937,-.22;-.7778,-3.3694,-1.0967;-.9661,-2.0656,.9407;.562,-3.622,-.8049;.3761,-2.3198,1.2153;1.1443,-3.0975,.3489;1.5692,1.1708,1.1321;.6345,1.8873,-1.7359;3.8618,3.4461,-.9147;2.8727,2.6749,-2.1629;2.5272,4.3349,-1.6646;1.3933,4.8008,.6083;1.1555,3.4653,1.747;2.791,4.0247,1.368;2.615,.3801,-1.6818;-3.0178,3.1673,.3745;-3.4894,3.0094,-1.3271;-1.9301,-.0016,-.9708;-5.3714,2.0369,.6124;-6.433,-.1499,1.082;-5.2134,-2.2699,.5731;-1.2459,-3.7652,-1.9906;-1.5626,-1.4634,1.6149;1.152,-4.2246,-1.4868;.82,-1.9065,2.1135;2.1868,-3.2913,.5695; 0.2325937 0.1342559 0.0955234 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.04D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71370511865 -1958.71370511874 -0.000000000092 -1958.71370512 2 1.952062626382e+03 -9.862004048669e+03 3.322827396280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.18D-14 1.00D-09 XBig12= 3.19D+02 6.11D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.18D-14 1.00D-09 XBig12= 4.47D+01 1.10D+00. 138 vectors produced by pass 2 Test12= 6.18D-14 1.00D-09 XBig12= 3.34D-01 4.53D-02. 138 vectors produced by pass 3 Test12= 6.18D-14 1.00D-09 XBig12= 1.30D-03 2.95D-03. 138 vectors produced by pass 4 Test12= 6.18D-14 1.00D-09 XBig12= 4.02D-06 1.97D-04. 130 vectors produced by pass 5 Test12= 6.18D-14 1.00D-09 XBig12= 8.48D-09 7.46D-06. 49 vectors produced by pass 6 Test12= 6.18D-14 1.00D-09 XBig12= 1.38D-11 2.77D-07. 4 vectors produced by pass 7 Test12= 6.18D-14 1.00D-09 XBig12= 1.88D-14 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 873 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.895 -51.782 385.109 -10.612 16.336 318.020 459.080 -53.645 420.267 -8.838 21.072 386.504 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155686.200S 2023-05-12T04:59:29.000 -101.57262 -101.57133 -19.17728 -19.16816 -19.12195 -10.31417 -10.28735 -10.24157 -10.24050 -10.23538 -10.20781 -10.20096 -10.19908 -10.19609 -10.19496 -10.18145 -10.17824 -10.17821 -10.17757 -10.17619 -10.17618 -10.17554 -10.17553 -10.17129 -10.16207 -10.15857 -9.48721 -9.48582 -7.25198 -7.25068 -7.24191 -7.24162 -7.24041 -7.24026 -1.11751 -1.08483 -1.03216 -0.92341 -0.89292 -0.87229 -0.85739 -0.84331 -0.79178 -0.77309 -0.76564 -0.75354 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64037 -0.61869 -0.60957 -0.58978 -0.58273 -0.56207 -0.55494 -0.54913 -0.51944 -0.51256 -0.50062 -0.49213 -0.48835 -0.47962 -0.47885 -0.47621 -0.46957 -0.45244 -0.44661 -0.44203 -0.43742 -0.43593 -0.42812 -0.41978 -0.41133 -0.41058 -0.40405 -0.40303 -0.39895 -0.38668 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1.70646 1.71228 1.72500 1.72698 1.73731 1.73988 1.74793 1.75749 1.76320 1.76627 1.77204 1.77605 1.79467 1.80059 1.80995 1.81555 1.82020 1.83469 1.84424 1.85570 1.86334 1.86813 1.88096 1.88671 1.90042 1.91240 1.91410 1.91732 1.92452 1.93187 1.93653 1.94247 1.94661 1.95714 1.96167 1.97121 1.97738 1.98685 1.99108 1.99626 2.00493 2.01097 2.01943 2.02214 2.02749 2.03413 2.04053 2.04625 2.05526 2.07723 2.08241 2.09518 2.09710 2.10430 2.11750 2.13056 2.14274 2.16047 2.16361 2.17676 2.19474 2.20402 2.23810 2.24020 2.24471 2.26161 2.27324 2.28362 2.28482 2.30382 2.31611 2.32929 2.34318 2.34732 2.35194 2.35976 2.36839 2.39068 2.40530 2.41305 2.41883 2.42795 2.44478 2.45706 2.47139 2.48241 2.49107 2.49709 2.50944 2.51836 2.52492 2.53030 2.53945 2.54897 2.55356 2.56556 2.57944 2.61566 2.62084 2.62639 2.63690 2.64589 2.65664 2.66641 2.66943 2.67177 2.67898 2.68224 2.71077 2.71789 2.72267 2.72713 2.73801 2.74365 2.75081 2.75901 2.76453 2.77346 2.77565 2.78277 2.79064 2.80726 2.80879 2.80957 2.81607 2.82038 2.83691 2.84231 2.84705 2.85091 2.86687 2.86877 2.87681 2.88925 2.89055 2.90364 2.92138 2.92559 2.94020 2.94168 2.95142 2.95752 2.97478 2.98356 2.99550 3.00949 3.01533 3.03162 3.05996 3.06669 3.07651 3.09430 3.10878 3.11795 3.11880 3.12217 3.15636 3.15843 3.17475 3.18285 3.19392 3.20611 3.21721 3.23127 3.25420 3.28016 3.28420 3.30836 3.35644 3.37268 3.38311 3.38669 3.40231 3.41960 3.46171 3.48051 3.53304 3.55077 3.56268 3.58383 3.61319 3.62426 3.64508 3.65476 3.66513 3.69646 3.70826 3.73647 3.79018 3.80426 3.82838 3.84065 3.84828 3.85863 3.94921 3.99772 4.00888 4.04119 4.04554 4.11053 4.13626 4.14465 4.16321 4.18070 4.18847 4.22732 4.24745 4.31250 4.32042 4.53713 4.55604 4.84657 4.85573 5.10589 5.13897 5.16198 5.28802 5.42062 5.44169 5.67127 5.87849 5.89996 9.78763 9.80911 23.54105 23.59735 23.63078 23.80136 23.84164 23.87573 23.88851 23.95128 23.96576 23.96908 23.97324 23.98181 23.99472 24.01032 24.07892 24.08134 24.09780 24.10638 24.19101 24.19448 24.20112 25.93697 25.98099 26.00318 26.11539 26.61584 26.71835 49.93418 49.98681 50.03072 215.78397 215.80797 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 0.067679 0.231581 0.055111 -0.269028 -0.024566 0.469804 0.644614 -0.082006 -0.511293 -0.563725 -1.336841 -0.862221 0.199519 -0.052528 0.429927 0.706848 -0.352244 -0.928550 -0.165224 -0.226771 -0.703035 -0.105988 0.344020 -0.500459 0.011062 0.080592 0.187163 0.196059 0.161624 0.150388 0.166543 0.160149 0.161179 0.161190 0.198724 0.214765 0.214335 0.176397 0.155232 0.164411 0.159724 0.158868 0.175318 0.163103 0.169367 0.149184 -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 0.067679 0.231581 0.055111 -0.269028 -0.024566 0.469804 0.831777 0.114053 -0.032737 -0.081206 -1.138117 -0.862221 0.199519 0.376571 0.429927 0.883246 -0.197012 -0.928550 -0.000814 -0.067047 -0.703035 0.052880 0.519338 -0.337357 0.180429 0.229776 0.00000 -1.61299637e-01 1.60988886e+00 -9.30210323e-01 4.32895021e+02 -5.17823287e+01 3.85109192e+02 -1.06117627e+01 1.63359914e+01 3.18019823e+02 -4.8565 -0.0010 0.0002 0.0012 2.9680 6.2237 16.5645 21.3522 26.6197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7989 20.7976 26.4644 37.7518 40.2051 47.8768 66.5970 75.3173 81.1970 88.6107 137.6616 153.4723 175.6062 184.9987 202.9034 207.2313 231.0622 232.3304 244.3326 265.4702 286.4557 317.6624 320.5479 327.1719 357.5804 381.3694 397.7582 410.2193 421.9813 446.1333 451.1810 470.2255 495.2271 505.9611 541.8759 546.5091 583.0819 606.6069 626.4258 637.4653 642.0284 665.2748 703.2482 707.6833 729.0839 737.8703 764.6679 780.0523 802.4688 829.6193 838.9935 842.9874 857.1526 888.3316 894.1449 916.6656 923.9670 925.0193 948.8537 978.8688 984.0701 986.5989 992.0539 995.0611 1009.9628 1013.4641 1014.3846 1014.5347 1030.1694 1043.2509 1055.9780 1074.6806 1101.3240 1101.9151 1112.0452 1131.6851 1165.4699 1172.9573 1176.7116 1178.7350 1185.4457 1190.7959 1219.5606 1252.3219 1254.4295 1304.1508 1308.5570 1309.7193 1315.3208 1328.6818 1348.3534 1352.9200 1379.3694 1400.0009 1415.9917 1425.7882 1453.5467 1467.8614 1475.6988 1476.5784 1481.9737 1482.2402 1493.7476 1502.3930 1512.2718 1518.2498 1620.5478 1625.1018 1638.4859 1644.9232 1673.5722 1727.6847 3020.9941 3025.0042 3068.4382 3075.6457 3080.2499 3108.8576 3114.7641 3126.6465 3163.8066 3164.0792 3169.6371 3174.9128 3177.5766 3179.9597 3182.3736 3188.5307 3194.4424 3195.8130 3200.0535 3202.5713 5.8755 6.0272 5.1261 5.8412 5.5386 6.8850 6.9673 7.1543 6.7817 6.1994 3.5601 3.4404 4.4845 2.1598 4.6089 1.4593 3.8428 3.9809 1.9049 3.8758 4.7767 3.1867 5.0655 6.1377 3.7842 6.0112 3.0151 4.3556 2.9735 3.5827 3.1516 4.8306 3.3428 4.2042 3.8519 3.4315 7.7636 5.8047 5.8581 6.5546 5.2980 4.1632 2.3728 2.3315 3.7559 3.7278 4.3796 1.6844 1.7656 5.6836 1.6257 2.6580 4.7075 1.4166 1.5411 1.4639 1.5061 3.2803 3.5102 3.8373 1.4531 1.3611 1.3271 1.5604 1.2840 1.8040 5.0151 5.1010 2.1223 2.0857 2.0404 1.6381 1.5206 1.5664 1.9351 1.8476 2.1444 1.8783 3.0020 1.1376 1.1900 1.2117 3.3590 2.2350 4.0098 1.8141 1.3838 1.3514 1.9884 2.5257 1.8295 2.0887 1.3775 1.5200 1.3243 1.2361 1.9345 2.5264 1.0901 1.0722 2.1017 1.1015 1.0472 1.1877 2.2144 2.4041 5.9465 5.8663 6.2069 5.8196 7.6835 11.2018 1.0385 1.0383 1.0584 1.1020 1.1018 1.1003 1.1080 1.0982 1.0883 1.0894 1.0872 1.0886 1.0888 1.0924 1.0884 1.0929 1.0939 1.0959 1.0976 1.0906 0.0009 0.0015 0.0021 0.0049 0.0053 0.0093 0.0182 0.0239 0.0263 0.0287 0.0397 0.0477 0.0815 0.0436 0.1118 0.0369 0.1209 0.1266 0.0670 0.1609 0.2309 0.1895 0.3067 0.3871 0.2851 0.5151 0.2811 0.4318 0.3120 0.4201 0.3780 0.6293 0.4830 0.6341 0.6664 0.6038 1.5552 1.2585 1.3544 1.5693 1.2867 1.0856 0.6914 0.6880 1.1763 1.1958 1.5088 0.6039 0.6699 2.3048 0.6742 1.1129 2.0378 0.6586 0.7259 0.7248 0.7576 1.6537 1.8620 2.1664 0.8291 0.7806 0.7695 0.9103 0.7717 1.0917 3.0404 3.0934 1.3270 1.3375 1.3405 1.1147 1.0867 1.1206 1.4099 1.3941 1.7162 1.5226 2.4491 0.9313 0.9853 1.0123 2.9435 2.0652 3.7177 1.8179 1.3960 1.3658 2.0268 2.6271 1.9597 2.2526 1.5442 1.7553 1.5645 1.4806 2.4081 3.2071 1.3987 1.3773 2.7196 1.4259 1.3767 1.5795 2.9837 3.2650 9.2009 9.1281 9.8177 9.2775 12.6794 19.7000 5.5840 5.5978 5.8714 6.1421 6.1593 6.2657 6.3337 6.3257 6.4183 6.4261 6.4353 6.4654 6.4774 6.5081 6.4945 6.5463 6.5771 6.5943 6.6222 6.5904 0.0465 0.7791 0.3073 0.7310 0.2913 3.3750 0.4586 1.0134 1.2191 0.4757 1.8156 2.0297 0.9796 0.2011 2.5711 0.8683 1.0461 1.4787 0.7171 1.8439 4.7023 24.6895 0.2854 7.4144 9.5347 8.7607 2.6307 3.5844 0.4017 6.0205 14.6920 13.1242 23.5346 6.9974 5.5805 23.0147 0.8112 4.8268 1.1040 19.6639 13.7526 2.5506 50.0439 46.7397 8.9555 1.6641 30.6793 172.7442 42.2908 79.8458 24.1991 36.4810 146.6207 17.7043 64.3391 12.5720 9.6897 35.0133 19.2825 42.6042 14.0104 0.2168 0.2678 16.2370 1.3222 33.0840 1.7028 9.7421 6.9951 18.2138 9.4211 42.8784 21.8610 14.9618 44.7523 257.1778 72.7794 16.4621 427.5038 17.1792 24.8855 120.1301 398.4593 166.9918 249.2103 15.4476 12.1556 30.4020 43.6926 18.6528 5.1862 1.9742 87.7773 61.2969 16.1347 11.1826 88.6015 38.1834 36.6947 25.4879 11.6909 9.2330 20.2735 3.3919 203.6444 23.2311 206.1434 20.1938 3.9813 64.1621 16.1700 447.6128 22.3474 74.0179 26.9548 15.6712 61.1055 31.6943 5.1752 14.7149 5.0975 0.3046 6.3816 3.4100 5.5949 18.2982 6.1271 12.8337 11.5085 5.7654 3.2717 2.2218 -0.01 0.05 0.08 0.09 0.04 0.11 0.01 -0.03 -0.08 -0.04 -0.01 -0.06 -0.06 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.03 -0.03 0.00 -0.01 0.00 -0.05 0.01 -0.03 0.03 0.00 0.04 -0.01 -0.02 -0.06 0.03 0.03 0.07 0.00 -0.01 -0.10 0.01 0.01 0.00 -0.04 -0.00 -0.05 0.08 0.04 0.15 -0.02 0.01 0.03 0.09 0.05 0.23 0.04 0.03 0.17 -0.05 -0.03 -0.07 -0.11 -0.09 -0.08 0.03 0.01 -0.12 -0.11 -0.11 -0.13 0.03 -0.02 -0.18 -0.03 -0.07 -0.19 -0.03 0.01 0.01 0.03 -0.04 -0.02 -0.01 0.01 0.03 0.03 -0.02 0.01 -0.00 -0.02 -0.02 -0.06 0.00 -0.05 -0.07 0.02 -0.03 -0.07 0.03 -0.01 0.06 -0.01 0.04 -0.01 0.06 -0.15 0.01 -0.08 -0.14 -0.08 -0.02 -0.16 0.12 0.05 0.20 0.14 0.07 0.34 0.06 0.04 0.24 -0.17 -0.11 -0.03 0.08 0.05 -0.12 -0.16 -0.16 -0.14 0.09 0.01 -0.22 -0.02 -0.09 -0.23 0.06 0.01 0.03 0.14 0.04 0.04 0.02 -0.08 0.05 0.07 -0.07 0.04 -0.11 -0.05 0.15 0.01 -0.00 -0.06 0.07 0.00 0.00 0.03 -0.07 0.01 -0.04 -0.00 -0.10 0.00 0.03 -0.09 0.10 0.01 0.02 0.04 -0.08 0.03 0.10 0.02 0.03 0.03 -0.04 0.08 -0.03 -0.02 0.02 -0.03 -0.04 0.11 -0.09 0.02 -0.11 -0.09 -0.02 0.07 -0.15 0.04 -0.15 -0.15 0.02 -0.06 -0.08 -0.01 0.05 -0.10 0.08 -0.04 -0.04 -0.06 0.05 -0.07 0.12 -0.14 -0.01 -0.01 -0.04 -0.03 0.08 -0.14 0.11 0.03 0.01 0.01 -0.10 0.01 -0.03 0.05 -0.13 -0.04 -0.03 -0.08 -0.09 -0.02 -0.12 -0.04 0.01 -0.11 0.04 0.03 -0.06 0.01 0.08 -0.12 0.12 0.02 0.02 0.08 -0.07 0.11 0.04 0.02 0.11 0.02 -0.07 0.20 -0.09 0.04 -0.18 -0.20 0.08 -0.25 -0.20 0.04 -0.09 -0.13 0.12 -0.04 -0.03 -0.13 0.12 -0.08 0.20 -0.21 0.02 -0.05 -0.04 -0.01 0.11 -0.21 0.07 -0.02 -0.06 0.06 0.05 -0.09 0.02 -0.04 -0.10 -0.08 -0.04 -0.07 -0.04 -0.03 0.14 -0.00 -0.03 0.13 -0.03 -0.05 0.01 0.01 0.01 0.00 0.06 0.04 0.21 -0.05 -0.11 0.19 -0.00 -0.01 -0.02 -0.02 -0.03 -0.06 0.04 0.01 -0.06 0.00 -0.02 -0.16 -0.01 -0.00 -0.09 -0.02 -0.02 -0.01 -0.02 0.04 -0.09 -0.03 -0.00 0.06 -0.03 0.06 -0.03 -0.03 0.04 0.05 -0.03 -0.00 0.09 -0.06 -0.05 0.10 0.02 0.06 0.04 -0.04 -0.02 0.05 0.03 0.09 -0.01 0.00 0.05 -0.00 -0.08 -0.13 -0.01 0.07 0.08 -0.01 0.04 -0.00 0.27 0.09 0.10 0.16 0.09 0.07 0.27 -0.04 -0.09 0.24 -0.09 -0.17 0.14 -0.07 -0.15 0.25 -0.01 0.02 -0.02 -0.03 0.03 -0.20 0.03 -0.08 -0.21 -0.01 -0.06 -0.01 -0.01 0.06 -0.15 -0.03 0.10 -0.03 -0.04 0.06 0.11 -0.10 -0.10 0.14 0.04 0.09 0.03 -0.07 -0.05 0.06 0.07 0.14 -0.05 0.01 0.07 -0.04 0.18 0.14 0.00 -0.01 -0.03 0.01 -0.03 0.05 0.10 0.00 -0.06 0.07 0.01 0.04 -0.07 -0.02 -0.05 0.00 -0.03 -0.05 0.02 -0.04 -0.05 0.04 -0.04 -0.08 -0.03 0.02 -0.04 -0.01 -0.05 -0.06 0.01 -0.02 -0.02 0.07 0.03 0.00 0.01 -0.02 0.04 0.11 -0.04 0.03 0.01 -0.02 0.04 -0.01 -0.06 -0.00 -0.03 -0.01 0.03 -0.06 -0.05 -0.02 -0.09 -0.03 -0.00 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oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Permethrin CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2628.4583645481 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 -0.0556655329 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932143 0.000000 6.629417 7.236543 0.000000 5.341891 6.827847 2.259023 0.000000 7.112625 7.301223 5.049848 5.312616 0.000000 4.365847 5.208592 3.611899 3.175830 7.153798 0.000000 3.175367 4.114267 3.716436 2.990987 6.083803 1.516143 0.000000 4.669524 5.257390 2.326378 2.407597 5.750898 1.530526 1.527312 0.000000 5.072921 5.251976 4.548122 4.610169 8.173116 1.517001 2.621983 2.585241 0.000000 4.905109 6.357053 4.140978 3.145903 7.962496 1.515513 2.592172 2.640177 2.535464 0.000000 2.727313 2.706834 4.713044 4.314241 6.195607 2.615491 1.473150 2.581237 3.049820 3.873454 0.000000 5.432079 6.405542 1.353820 1.214523 5.198729 2.632196 2.590095 1.478098 3.874083 3.077118 3.797728 0.000000 1.749077 1.752601 5.893469 5.200265 6.609481 3.708468 2.493097 3.823494 4.109271 4.739281 1.330617 4.896110 0.000000 7.644700 8.455177 1.444811 2.699865 4.956187 4.895306 4.944185 3.679976 5.922412 5.150369 5.993296 2.394271 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0.2325937 0.1342559 0.0955234 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.04D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 720 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71370511849 -1958.71370511856 -0.000000000071 -1958.71370512 2 1.952062626262e+03 -9.862004048366e+03 3.322827396098e+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. PT1844.400S 2023-05-12T05:03:23.000 -101.57262 -101.57133 -19.17728 -19.16816 -19.12195 -10.31417 -10.28735 -10.24157 -10.24050 -10.23538 -10.20781 -10.20096 -10.19908 -10.19609 -10.19496 -10.18145 -10.17824 -10.17821 -10.17757 -10.17619 -10.17618 -10.17554 -10.17553 -10.17129 -10.16207 -10.15857 -9.48721 -9.48582 -7.25198 -7.25068 -7.24191 -7.24162 -7.24041 -7.24026 -1.11751 -1.08483 -1.03216 -0.92341 -0.89292 -0.87229 -0.85739 -0.84331 -0.79178 -0.77309 -0.76564 -0.75354 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64037 -0.61869 -0.60957 -0.58978 -0.58273 -0.56207 -0.55494 -0.54913 -0.51944 -0.51256 -0.50062 -0.49213 -0.48835 -0.47962 -0.47885 -0.47621 -0.46957 -0.45244 -0.44661 -0.44203 -0.43742 -0.43593 -0.42812 -0.41978 -0.41133 -0.41058 -0.40405 -0.40303 -0.39895 -0.38668 -0.38000 -0.37928 -0.37391 -0.36685 -0.36091 -0.35970 -0.35445 -0.34809 -0.34621 -0.33762 -0.33187 -0.32379 -0.32151 -0.31967 -0.29998 -0.28885 -0.26697 -0.25978 -0.25517 -0.24653 -0.22954 -0.02920 -0.02701 -0.02245 -0.01878 -0.01090 -0.00823 -0.00449 0.00359 0.01321 0.01473 0.01775 0.02071 0.02718 0.02996 0.03765 0.03852 0.04133 0.04442 0.04632 0.05105 0.05405 0.05937 0.06056 0.06553 0.06749 0.06870 0.07173 0.07596 0.08257 0.08433 0.08775 0.08994 0.09244 0.09741 0.10157 0.10342 0.10459 0.11024 0.11300 0.11338 0.11818 0.11980 0.12325 0.12507 0.12667 0.12911 0.13133 0.13219 0.13462 0.13725 0.14004 0.14514 0.14608 0.14953 0.15071 0.15357 0.15558 0.16001 0.16021 0.16283 0.16565 0.16753 0.17099 0.17372 0.17631 0.17713 0.18307 0.18533 0.18960 0.19283 0.19368 0.19735 0.19782 0.20167 0.20414 0.20586 0.20693 0.20933 0.21318 0.21567 0.21861 0.22007 0.22129 0.22346 0.22765 0.22973 0.23000 0.23434 0.23568 0.23704 0.23821 0.23929 0.24412 0.24558 0.24698 0.24935 0.25226 0.25678 0.25927 0.26022 0.26155 0.26475 0.26684 0.26821 0.27084 0.27548 0.27846 0.27882 0.28058 0.28327 0.28466 0.29013 0.29045 0.29236 0.29766 0.29877 0.30091 0.30389 0.30646 0.30929 0.31309 0.31493 0.31933 0.32320 0.32630 0.33009 0.33167 0.33475 0.33997 0.34252 0.34620 0.35355 0.35667 0.35849 0.36429 0.36554 0.36876 0.37094 0.37372 0.38255 0.38455 0.38613 0.39037 0.39273 0.39933 0.40487 0.40900 0.41334 0.42073 0.42322 0.44122 0.44804 0.45113 0.46080 0.46460 0.47119 0.47318 0.47906 0.48317 0.48885 0.49522 0.49934 0.50843 0.51233 0.51763 0.52203 0.52312 0.53371 0.53596 0.54406 0.54987 0.55309 0.55596 0.56213 0.57087 0.57471 0.57831 0.58170 0.58257 0.58833 0.59783 0.59863 0.60216 0.60671 0.61217 0.61932 0.62254 0.62788 0.63056 0.63960 0.64235 0.64957 0.65453 0.65588 0.66286 0.66411 0.67261 0.67290 0.67832 0.68459 0.68652 0.69423 0.69561 0.69703 0.70269 0.70457 0.70733 0.71120 0.71656 0.71936 0.72293 0.72531 0.72946 0.73180 0.74013 0.74791 0.74852 0.75353 0.75569 0.75868 0.76331 0.76609 0.77083 0.77298 0.78173 0.78446 0.78812 0.79163 0.79837 0.80619 0.80956 0.81585 0.81910 0.82526 0.82822 0.83359 0.84261 0.84610 0.85049 0.85648 0.86173 0.86487 0.87336 0.88068 0.88895 0.89485 0.89553 0.90566 0.90660 0.91024 0.92463 0.92980 0.93781 0.93944 0.94425 0.95094 0.96267 0.96354 0.96667 0.97412 0.98415 0.98558 0.99473 0.99610 1.01679 1.01976 1.02468 1.03280 1.03677 1.04203 1.04558 1.05448 1.05544 1.06957 1.08328 1.08448 1.08671 1.09255 1.10169 1.10726 1.10905 1.12151 1.13181 1.13430 1.14971 1.15101 1.15459 1.16781 1.18300 1.18840 1.20401 1.21367 1.21606 1.23189 1.23823 1.26053 1.28194 1.28550 1.30745 1.30876 1.31527 1.31699 1.33322 1.34465 1.35259 1.35673 1.37028 1.37887 1.39894 1.41464 1.42260 1.42281 1.43907 1.44666 1.46413 1.47128 1.47870 1.48297 1.48562 1.49960 1.50918 1.52045 1.52494 1.52523 1.53640 1.54431 1.54805 1.55646 1.56406 1.56793 1.57216 1.58665 1.58888 1.59111 1.59878 1.60244 1.61362 1.61649 1.62765 1.64157 1.64644 1.64805 1.66403 1.66782 1.67276 1.67693 1.67857 1.68827 1.69152 1.70026 1.70646 1.71228 1.72500 1.72698 1.73731 1.73988 1.74793 1.75749 1.76320 1.76627 1.77204 1.77605 1.79467 1.80059 1.80995 1.81555 1.82020 1.83469 1.84424 1.85570 1.86334 1.86813 1.88096 1.88671 1.90042 1.91240 1.91410 1.91732 1.92452 1.93187 1.93653 1.94247 1.94661 1.95714 1.96167 1.97121 1.97738 1.98685 1.99108 1.99626 2.00493 2.01097 2.01943 2.02214 2.02749 2.03413 2.04053 2.04625 2.05526 2.07723 2.08241 2.09518 2.09710 2.10430 2.11750 2.13056 2.14274 2.16047 2.16361 2.17676 2.19474 2.20402 2.23810 2.24020 2.24471 2.26161 2.27324 2.28362 2.28482 2.30382 2.31611 2.32929 2.34318 2.34732 2.35194 2.35976 2.36839 2.39068 2.40530 2.41305 2.41883 2.42795 2.44478 2.45706 2.47139 2.48241 2.49107 2.49709 2.50944 2.51836 2.52492 2.53030 2.53945 2.54897 2.55356 2.56556 2.57944 2.61566 2.62084 2.62639 2.63690 2.64589 2.65664 2.66641 2.66943 2.67177 2.67898 2.68224 2.71077 2.71789 2.72267 2.72713 2.73801 2.74365 2.75081 2.75901 2.76453 2.77346 2.77565 2.78277 2.79064 2.80726 2.80879 2.80957 2.81607 2.82038 2.83691 2.84231 2.84705 2.85091 2.86687 2.86877 2.87681 2.88925 2.89055 2.90364 2.92138 2.92559 2.94020 2.94168 2.95142 2.95752 2.97478 2.98356 2.99550 3.00949 3.01533 3.03162 3.05996 3.06669 3.07651 3.09430 3.10878 3.11795 3.11880 3.12217 3.15636 3.15843 3.17475 3.18285 3.19392 3.20611 3.21721 3.23127 3.25420 3.28016 3.28420 3.30836 3.35644 3.37268 3.38311 3.38669 3.40231 3.41960 3.46171 3.48051 3.53304 3.55077 3.56268 3.58383 3.61319 3.62426 3.64508 3.65476 3.66513 3.69646 3.70826 3.73647 3.79018 3.80426 3.82838 3.84065 3.84828 3.85863 3.94921 3.99772 4.00888 4.04119 4.04554 4.11053 4.13626 4.14465 4.16321 4.18070 4.18847 4.22732 4.24745 4.31250 4.32042 4.53713 4.55604 4.84657 4.85573 5.10589 5.13897 5.16198 5.28802 5.42062 5.44169 5.67127 5.87849 5.89996 9.78763 9.80911 23.54105 23.59735 23.63078 23.80136 23.84164 23.87573 23.88851 23.95128 23.96576 23.96908 23.97324 23.98181 23.99472 24.01032 24.07892 24.08134 24.09780 24.10638 24.19101 24.19448 24.20112 25.93697 25.98099 26.00318 26.11539 26.61584 26.71835 49.93418 49.98681 50.03072 215.78397 215.80797 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 0.067679 0.231581 0.055111 -0.269028 -0.024566 0.469804 0.644614 -0.082006 -0.511293 -0.563725 -1.336841 -0.862221 0.199519 -0.052528 0.429927 0.706848 -0.352244 -0.928550 -0.165224 -0.226771 -0.703035 -0.105988 0.344020 -0.500459 0.011062 0.080592 0.187163 0.196059 0.161624 0.150388 0.166543 0.160149 0.161179 0.161190 0.198724 0.214765 0.214335 0.176397 0.155232 0.164411 0.159724 0.158868 0.175318 0.163103 0.169367 0.149184 -0.00000 -0.4100 4.0919 -2.3644 4.7436 -160.4975 -161.2896 -166.7929 -2.3352 -6.0695 -3.1517 2.3625 1.5704 -3.9329 -2.3352 -6.0695 -3.1517 -105.8784 64.6500 -6.7163 14.9953 58.8105 22.4609 23.9831 -8.9414 -27.2501 8.2523 -8572.4933 -5052.5278 -990.0903 -103.7428 -213.8761 -130.8177 73.1398 32.2256 4.1669 -2182.8722 -1668.6343 -1012.7595 -31.8137 -12.6331 -7.9208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-05-12T00:00:00.000 0 Wavefunction PermethrinCONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7137051 RMSD=5.123e-10 Dipole=-0.4470262,-1.6834424,0.6702538 Quadrupole=2.1674719,1.4552866,-3.6227585,0.9357929,4.34238,-2.3801024 PG=C01[X(C21H20Cl2O3)] 0 3.6452011587 0.2645332413 -1.5952787516 0 4.5012780505 0.7200232225 1.1718718479 0 -2.0709854885 -2.2580900028 0.6207440596 0 -1.2739282681 -1.8128579304 -1.4455694759 0 -2.5054444452 2.7616632378 0.958804156 0 1.323165293 -3.16596273 -0.2167038444 0 1.4815500997 -1.6600122842 -0.2923225113 0 0.2420048738 -2.2562510526 0.3715357039 0 2.1446119826 -3.9574150946 0.7833569744 0 1.0703770905 -3.9096214028 -1.5127944459 0 2.4511425577 -0.9324342863 0.5447508471 0 -1.0741103125 -2.0807086486 -0.2779241134 0 3.3886689105 -0.1018367732 0.0956483508 0 -3.4261841242 -2.0436211645 0.1680639256 0 -3.7959657257 -0.5787175562 0.0924876998 0 -2.9466618686 0.4138875034 0.5729828065 0 -5.0319026135 -0.2223907572 -0.4598060394 0 -3.3224350578 1.7524153451 0.4700097277 0 -5.4064560904 1.1168808791 -0.5272008452 0 -4.549401876 2.1187271444 -0.0692829302 0 -1.1475371313 2.7370660698 0.6699105927 0 -0.2889459589 3.2290089285 1.650076424 0 -0.657197881 2.3063966716 -0.5634209892 0 1.0793569961 3.293259957 1.3898861053 0 0.7133950461 2.3691280791 -0.8064111958 0 1.5857697767 2.8623099568 0.1638460176 0 1.2998231457 -1.2433463634 -1.2761651023 0 0.205837812 -2.2255462628 1.4534467462 0 3.1388748949 -4.1621596767 0.3732607248 0 2.2713075601 -3.4368913836 1.7343496022 0 1.6602301417 -4.9173716642 0.9871799406 0 0.505474009 -4.8279216663 -1.3209732812 0 0.5167893445 -3.3118691897 -2.2364507048 0 2.0275400733 -4.1917360432 -1.9625208162 0 2.4126101475 -1.0852331219 1.6175591198 0 -3.5709370628 -2.5276297579 -0.7995429257 0 -4.0399554294 -2.5569294518 0.9097711029 0 -1.9896128406 0.1651437348 1.0123306647 0 -5.6957806135 -0.9922651401 -0.8394062844 0 -6.3651856422 1.3885670509 -0.9548331996 0 -4.815291877 3.1671322768 -0.1331104565 0 -0.6998491609 3.5554634868 2.5984572383 0 -1.3342423367 1.925272214 -1.3178952772 0 1.7499488592 3.6746784847 2.1521361208 0 1.0976470738 2.0304187143 -1.7615870222 0 2.6498690551 2.9086901414 -0.0326867168 Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6452,.2645,-1.5953;4.5013,.72,1.1719;-2.071,-2.2581,.6207;-1.2739,-1.8129,-1.4456;-2.5054,2.7617,.9588;1.3232,-3.166,-.2167;1.4815,-1.66,-.2923;.242,-2.2563,.3715;2.1446,-3.9574,.7834;1.0704,-3.9096,-1.5128;2.4511,-.9324,.5448;-1.0741,-2.0807,-.2779;3.3887,-.1018,.0956;-3.4262,-2.0436,.1681;-3.796,-.5787,.0925;-2.9467,.4139,.573;-5.0319,-.2224,-.4598;-3.3224,1.7524,.47;-5.4065,1.1169,-.5272;-4.5494,2.1187,-.0693;-1.1475,2.7371,.6699;-.2889,3.229,1.6501;-.6572,2.3064,-.5634;1.0794,3.2933,1.3899;.7134,2.3691,-.8064;1.5858,2.8623,.1638;1.2998,-1.2433,-1.2762;.2058,-2.2255,1.4534;3.1389,-4.1622,.3733;2.2713,-3.4369,1.7344;1.6602,-4.9174,.9872;.5055,-4.8279,-1.321;.5168,-3.3119,-2.2365;2.0275,-4.1917,-1.9625;2.4126,-1.0852,1.6176;-3.5709,-2.5276,-.7995;-4.04,-2.5569,.9098;-1.9896,.1651,1.0123;-5.6958,-.9923,-.8394;-6.3652,1.3886,-.9548;-4.8153,3.1671,-.1331;-.6998,3.5555,2.5985;-1.3342,1.9253,-1.3179;1.7499,3.6747,2.1521;1.0976,2.0304,-1.7616;2.6499,2.9087,-.0327; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Permethrin CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2628.4583645481 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 -0.0556655329 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932143 0.000000 6.629417 7.236543 0.000000 5.341891 6.827847 2.259023 0.000000 7.112625 7.301223 5.049848 5.312616 0.000000 4.365847 5.208592 3.611899 3.175830 7.153798 0.000000 3.175367 4.114267 3.716436 2.990987 6.083803 1.516143 0.000000 4.669524 5.257390 2.326378 2.407597 5.750898 1.530526 1.527312 0.000000 5.072921 5.251976 4.548122 4.610169 8.173116 1.517001 2.621983 2.585241 0.000000 4.905109 6.357053 4.140978 3.145903 7.962496 1.515513 2.592172 2.640177 2.535464 0.000000 2.727313 2.706834 4.713044 4.314241 6.195607 2.615491 1.473150 2.581237 3.049820 3.873454 0.000000 5.432079 6.405542 1.353820 1.214523 5.198729 2.632196 2.590095 1.478098 3.874083 3.077118 3.797728 0.000000 1.749077 1.752601 5.893469 5.200265 6.609481 3.708468 2.493097 3.823494 4.109271 4.739281 1.330617 4.896110 0.000000 7.644700 8.455177 1.444811 2.699865 4.956187 4.895306 4.944185 3.679976 5.922412 5.150369 5.993296 2.394271 7.086465 0.000000 7.676626 8.467352 2.464732 3.201468 3.684304 5.744122 5.400875 4.381460 6.869015 6.111722 6.273438 3.130763 7.200444 1.512743 0.000000 6.940917 7.478248 2.812215 3.439620 2.419831 5.627642 4.965770 4.163870 6.713688 6.259377 5.563243 3.233188 6.374185 2.536385 1.391926 0.000000 8.764618 9.717615 3.752158 4.198057 4.159330 7.007896 6.672321 5.713302 8.185244 7.207099 7.583486 4.376134 8.439733 2.507874 1.399835 2.412412 0.000000 7.418030 7.922685 4.203927 4.536188 1.387435 6.800266 5.941724 5.365103 7.911318 7.435521 6.367747 4.506352 6.972612 3.809439 2.408513 1.394082 2.772489 0.000000 9.154222 10.060196 4.881964 5.148258 3.650943 7.982917 7.430406 6.640095 9.191554 8.257511 8.190887 5.390356 8.900980 3.793896 2.419245 2.784814 1.392293 2.396138 0.000000 8.539216 9.241842 5.076930 5.299080 2.376571 7.901691 7.120463 6.503256 9.080546 8.366996 7.661217 5.454947 8.244457 4.317765 2.805360 2.426470 2.422013 1.389413 1.395681 0.000000 5.849345 6.019098 5.080035 5.019267 1.388516 6.460356 5.212705 5.191635 7.461045 7.339060 5.141147 4.910676 5.382036 5.319685 4.282758 2.939967 5.012279 2.395763 4.711313 3.535737 0.000000 5.898980 5.428622 5.860328 5.997803 2.368361 6.854154 5.550684 5.657265 7.636629 7.925374 5.103669 5.703225 5.199580 6.311834 5.405927 4.018519 6.233731 3.574205 5.948994 4.726564 1.392807 0.000000 4.872840 5.669012 4.922965 4.257558 2.437304 5.829989 4.514437 4.743465 6.992803 6.521097 4.623835 4.416109 4.754261 5.208168 4.313463 3.180354 5.054062 2.911763 4.896092 3.927931 1.395355 2.426189 0.000000 4.966684 4.287029 6.429131 6.296840 3.649552 6.660490 5.246569 5.703970 7.353566 7.765767 4.522449 6.024828 4.305189 7.090490 6.359577 5.016667 7.288941 4.753541 7.104760 5.932253 2.405571 1.394303 2.793731 0.000000 3.694201 4.580525 5.585758 4.674076 3.692018 5.599715 4.133802 4.796238 6.678390 6.328436 3.968088 4.824471 3.751862 6.128464 5.461881 4.372838 6.312254 4.277559 6.252892 5.320065 2.403741 2.788981 1.393379 2.410740 0.000000 3.752895 3.755755 6.308654 5.711855 4.168947 6.045978 4.546466 5.296084 6.870571 6.995413 3.910760 5.630591 3.470052 7.013406 6.388180 5.167698 7.327886 5.041436 7.239841 6.184464 2.782580 2.420312 2.422573 1.394757 1.394871 0.000000 2.806480 4.482970 3.998790 2.641446 5.959467 2.195326 1.083781 2.204512 3.510195 2.686571 2.176680 2.707992 2.747397 5.006134 5.318083 4.919188 6.465257 5.778320 7.148832 6.853724 5.061666 5.575755 4.115654 5.266615 3.689788 4.360254 0.000000 5.227279 5.215982 2.424536 3.280901 5.698068 2.218605 2.234945 1.082951 2.684629 3.518824 2.745771 2.157983 4.060070 3.857057 4.536374 4.204769 5.925124 5.407406 6.825879 6.618438 5.203179 5.480479 5.034987 5.587871 5.145445 5.427114 3.100371 0.000000 4.871050 5.131241 5.552421 5.319793 8.952124 2.153432 3.074161 3.467614 1.094832 2.810634 3.306586 4.744020 4.077461 6.901472 7.811012 7.616683 9.109192 8.760142 10.084730 9.937554 8.127770 8.246793 7.558423 7.801181 7.066279 7.197164 3.823897 3.676953 0.000000 5.164741 4.750693 4.635213 5.031706 7.863899 2.186089 2.808632 2.714635 1.091505 3.494231 2.778451 4.132832 3.880261 6.070903 6.904830 6.588207 8.275519 7.734172 9.208665 8.979981 7.137176 7.141164 6.844067 6.843562 6.526287 6.528122 3.849496 2.410898 1.769534 0.000000 6.120567 6.315527 4.596523 4.915848 8.736202 2.151832 3.504204 3.077652 1.094388 2.759232 4.086687 4.138087 5.193429 5.899237 7.028120 7.058140 8.301883 8.341491 9.415073 9.443640 8.159328 8.402514 7.743233 8.240999 7.563501 7.823482 4.330252 3.094929 1.770207 1.767343 0.000000 5.988842 7.277391 4.124614 3.503199 8.477312 2.156418 3.470806 3.089902 2.805844 1.095074 4.737233 3.336198 5.714500 5.042568 6.209347 6.555980 7.253624 7.820572 8.421500 8.681845 7.995318 8.623942 7.268025 8.580891 7.218416 7.906414 3.671809 3.815697 3.201323 3.793169 2.582447 0.000000 4.794655 6.614300 3.996322 2.465603 7.498756 2.179658 2.727458 2.826912 3.490813 1.089700 4.139869 2.807587 4.898029 4.789278 5.611945 5.811168 6.594644 6.907355 7.590797 7.736555 6.914227 7.650973 5.978477 7.556092 5.861518 6.710040 2.411240 3.859032 3.795908 4.342951 3.778477 1.771057 0.000000 4.755001 6.330022 5.216336 4.101950 8.799537 2.143882 3.081768 3.518815 2.758343 1.094533 4.133872 4.112729 4.776611 6.236738 7.154731 7.237626 8.237086 8.358970 9.246938 9.309267 8.063443 8.572306 7.168754 8.256079 6.790324 7.380797 3.113464 4.342043 2.586854 3.781014 3.059771 1.770028 1.769625 0.000000 3.696414 2.796448 4.740450 4.847965 6.278521 2.980075 2.201111 2.763220 3.002856 4.424689 1.084320 4.091583 2.058148 6.091885 6.413175 5.662181 7.776935 6.500759 8.401613 7.847319 5.308734 5.090398 5.067894 4.582641 4.549239 4.287195 3.104341 2.489396 3.397531 2.358793 3.955849 5.126388 4.837917 4.755587 0.000000 7.778304 8.921568 2.083200 2.490883 5.674829 4.969850 5.151472 3.997949 6.100603 4.894939 6.373164 2.589588 7.424416 1.091550 2.155137 3.305461 2.750267 4.471275 4.089714 4.804093 5.979062 7.064771 5.649198 7.765410 6.506442 7.521382 5.059729 4.408089 7.004908 6.432666 6.022321 4.709603 4.403322 5.955226 6.612543 0.000000 8.561399 9.152037 2.012383 3.708393 5.535753 5.513885 5.721583 4.326117 6.342414 5.814989 6.701237 3.230115 7.866050 1.091023 2.154253 3.183468 2.882667 4.390749 4.174817 4.804149 6.037384 6.935071 6.104530 7.788619 7.057313 7.846868 5.917521 4.293269 7.375650 6.425442 6.170073 5.549284 5.588611 6.909208 6.656009 1.772735 0.000000 6.209721 6.516518 2.456018 3.235115 2.647803 4.856058 4.133072 3.354682 5.842922 5.687135 4.598219 2.747136 5.462371 2.766797 2.159248 1.082055 3.401896 2.142419 3.866624 3.396895 2.727843 3.561777 2.973766 4.398436 3.933398 4.558288 4.247522 3.275666 6.740575 5.625959 6.257312 6.049832 5.378313 6.630962 4.616201 3.610333 3.409414 0.000000 9.455413 10.533621 4.107736 4.538015 5.244405 7.374166 7.229057 6.190423 8.537988 7.399007 8.263887 4.781193 9.175751 2.696556 2.156095 3.395550 1.085144 3.857539 2.151669 3.403755 6.072270 7.297297 6.028653 8.320935 7.237236 8.299713 7.013720 6.450369 9.464139 8.722093 8.535442 7.307512 6.777044 8.434909 8.472976 2.621811 2.872204 4.301651 0.000000 10.093635 11.092784 5.849847 6.034140 4.521615 8.966567 8.444171 7.661522 10.198896 9.147115 9.239234 6.363141 9.922827 4.656022 3.401173 3.869176 2.148925 3.379481 1.084364 2.148116 5.628685 6.862468 5.794544 8.034101 7.147715 8.163397 8.110646 7.876546 11.086098 10.252110 10.389590 9.272796 8.431976 10.128823 9.475579 4.813371 4.944733 4.950973 2.475841 0.000000 9.063275 9.720586 6.126382 6.250129 2.586905 8.820189 7.935798 7.432631 10.001967 9.307259 8.370604 6.446491 8.834221 5.401137 3.888613 3.401574 3.412113 2.143315 2.169865 1.083478 3.779183 4.865325 4.267995 6.089525 5.626413 6.415192 7.625846 7.537234 10.827913 9.865112 10.418572 9.676903 8.650583 10.213914 8.566798 5.867100 5.869722 4.278835 4.309838 2.498138 0.000000 6.877289 6.093159 6.291961 6.745561 2.564908 7.562757 6.349512 6.294624 8.235830 8.704228 5.855569 6.338776 6.029584 6.685018 5.740843 4.361217 6.510902 3.828737 6.153745 4.898990 2.142310 1.083900 3.399921 2.166788 3.872697 3.410549 6.483823 5.962499 8.902191 7.646403 8.941763 9.332518 8.486271 9.394694 5.673238 7.536151 7.167239 3.958984 7.580242 7.029748 4.954708 0.000000 5.256411 6.457930 4.669222 3.740796 2.693441 5.847659 4.672767 4.777433 7.150084 6.313966 5.095594 4.146938 5.330400 4.726141 3.784075 2.908539 4.361360 2.679439 4.226301 3.454520 2.155282 3.406058 1.082994 3.876717 2.156720 3.405887 4.120702 5.223167 7.741164 7.146257 7.816778 6.999299 5.630072 7.009630 5.631957 5.009973 5.689773 2.992911 5.269155 5.072500 3.881190 4.289265 0.000000 5.409639 4.154602 7.220972 7.224983 4.512872 7.251753 5.874210 6.373410 7.763902 8.450748 4.929589 6.856018 4.601805 7.964160 7.286336 5.931664 8.246387 5.679236 8.058245 6.858390 3.386965 2.146573 3.878247 1.084527 3.395866 2.154111 6.011891 6.138819 8.155338 7.142884 8.671130 9.268517 8.342195 8.881888 4.835458 8.688663 8.596476 5.253600 9.282703 8.985264 6.970103 2.492975 4.961227 0.000000 3.104197 4.680494 5.840123 4.527142 4.573567 5.425855 3.990664 4.863936 6.589919 5.945311 3.991196 4.880487 3.639316 6.386423 5.847447 4.941642 6.658916 4.959278 6.682935 5.895834 3.384137 3.872816 2.142719 3.395127 1.083852 2.153509 3.315727 5.407865 6.860919 6.594735 7.492931 6.897945 5.394713 6.294465 4.780695 6.595226 7.387481 4.550280 7.492509 7.533704 6.237540 4.956485 2.474268 4.294918 0.000000 3.228614 3.109492 7.029158 6.299638 5.251850 6.220564 4.722862 5.712952 6.932865 7.153662 3.889365 6.230751 3.102510 7.841180 7.329834 6.157275 8.306366 6.103941 8.267980 7.242574 3.865668 3.401607 3.403106 2.153628 2.153998 1.083090 4.539633 5.877267 7.099355 6.597888 7.954040 8.131007 6.935558 7.384281 4.327936 8.296992 8.689935 5.490346 9.247601 9.188707 7.470308 4.308346 4.300234 2.483958 2.483918 0.000000 C21H20Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6282,-.6425,1.7228;4.3717,-1.6598,-.9248;-1.597,2.4317,-.9597;-.8696,2.185,1.1648;-2.8774,-2.4338,-.5262;1.9087,2.8738,-.211;1.8106,1.393,.0992;.6843,2.0791,-.6712;2.8438,3.3505,-1.3062;1.7962,3.8415,.9499;2.6361,.3914,-.5978;-.6371,2.2307,-.0264;3.4232,-.5052,-.0088;-2.9651,2.5215,-.504;-3.5768,1.1696,-.2098;-2.9118,-.0143,-.5157;-4.8506,1.1167,.3684;-3.5077,-1.2379,-.2141;-5.4458,-.1134,.635;-4.7744,-1.3041,.3529;-1.5325,-2.5937,-.22;-.7778,-3.3694,-1.0967;-.9661,-2.0656,.9407;.562,-3.622,-.8049;.3761,-2.3198,1.2153;1.1443,-3.0975,.3489;1.5692,1.1708,1.1321;.6345,1.8873,-1.7359;3.8618,3.4461,-.9147;2.8727,2.6749,-2.1629;2.5272,4.3349,-1.6646;1.3933,4.8008,.6083;1.1555,3.4653,1.747;2.791,4.0247,1.368;2.615,.3801,-1.6818;-3.0178,3.1673,.3745;-3.4894,3.0094,-1.3271;-1.9301,-.0016,-.9708;-5.3714,2.0369,.6124;-6.433,-.1499,1.082;-5.2134,-2.2699,.5731;-1.2459,-3.7652,-1.9906;-1.5626,-1.4634,1.6149;1.152,-4.2246,-1.4868;.82,-1.9065,2.1135;2.1868,-3.2913,.5695; 0.2325937 0.1342559 0.0955234 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.04D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 720 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71370511850 -1958.71370511852 -0.000000000028 -1958.71370512 2 1.952062626262e+03 -9.862004048366e+03 3.322827396098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7239 262.46 0.0278 0.000 99 105 0.12248 100 105 -0.11110 102 103 -0.36875 102 104 0.55782 -1958.54010507 2 Singlet-A 4.9158 252.22 0.0245 0.000 102 103 0.57605 102 104 0.37941 3 Singlet-A 4.9823 248.85 0.1868 0.000 102 103 -0.11539 102 105 0.66841 102 106 0.12317 4 Singlet-A 5.1138 242.45 0.0128 0.000 98 105 -0.19876 99 104 0.12377 99 109 -0.16107 100 103 -0.10511 100 104 0.15191 100 105 0.13168 102 107 0.55747 5 Singlet-A 5.1508 240.71 0.0009 0.000 101 103 0.19639 101 105 -0.23321 101 106 0.53534 102 106 0.30689 6 Singlet-A 5.2493 236.19 0.0160 0.000 101 103 -0.13065 101 105 0.11230 101 106 -0.23625 102 105 -0.12451 102 106 0.60098 7 Singlet-A 5.3586 231.37 0.1142 0.000 101 103 0.59642 101 106 -0.20680 101 108 0.22063 102 107 0.10587 8 Singlet-A 5.4249 228.55 0.0402 0.000 100 103 -0.16988 100 104 0.11823 101 104 0.41529 102 107 -0.16524 102 108 0.44734 9 Singlet-A 5.4407 227.88 0.0670 0.000 101 104 -0.40822 102 107 0.14794 102 108 0.48142 102 109 -0.12133 10 Singlet-A 5.4877 225.93 0.0244 0.000 99 104 0.18002 100 103 -0.14643 100 104 0.29292 100 105 0.13593 101 103 0.11514 101 104 -0.32647 101 105 0.10451 101 107 -0.11282 102 107 -0.18726 102 109 0.37959 PT61122S 2023-05-12T07:10:56.000 -101.57262 -101.57133 -19.17728 -19.16816 -19.12195 -10.31417 -10.28735 -10.24157 -10.24050 -10.23538 -10.20781 -10.20096 -10.19908 -10.19609 -10.19496 -10.18145 -10.17824 -10.17821 -10.17757 -10.17619 -10.17618 -10.17554 -10.17553 -10.17129 -10.16207 -10.15857 -9.48721 -9.48582 -7.25198 -7.25068 -7.24191 -7.24162 -7.24041 -7.24026 -1.11751 -1.08483 -1.03216 -0.92341 -0.89292 -0.87229 -0.85739 -0.84331 -0.79178 -0.77309 -0.76564 -0.75354 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64037 -0.61869 -0.60957 -0.58978 -0.58273 -0.56207 -0.55494 -0.54913 -0.51944 -0.51256 -0.50062 -0.49213 -0.48835 -0.47962 -0.47885 -0.47621 -0.46957 -0.45244 -0.44661 -0.44203 -0.43742 -0.43593 -0.42812 -0.41978 -0.41133 -0.41058 -0.40405 -0.40303 -0.39895 -0.38668 -0.38000 -0.37928 -0.37391 -0.36685 -0.36091 -0.35970 -0.35445 -0.34809 -0.34621 -0.33762 -0.33187 -0.32379 -0.32151 -0.31967 -0.29998 -0.28885 -0.26697 -0.25978 -0.25517 -0.24653 -0.22954 -0.02920 -0.02701 -0.02245 -0.01878 -0.01090 -0.00823 -0.00449 0.00359 0.01321 0.01473 0.01775 0.02071 0.02718 0.02996 0.03765 0.03852 0.04133 0.04442 0.04632 0.05105 0.05405 0.05937 0.06056 0.06553 0.06749 0.06870 0.07173 0.07596 0.08257 0.08433 0.08775 0.08994 0.09244 0.09741 0.10157 0.10342 0.10459 0.11024 0.11300 0.11338 0.11818 0.11980 0.12325 0.12507 0.12667 0.12911 0.13133 0.13219 0.13462 0.13725 0.14004 0.14514 0.14608 0.14953 0.15071 0.15357 0.15558 0.16001 0.16021 0.16283 0.16565 0.16753 0.17099 0.17372 0.17631 0.17713 0.18307 0.18533 0.18960 0.19283 0.19368 0.19735 0.19782 0.20167 0.20414 0.20586 0.20693 0.20933 0.21318 0.21567 0.21861 0.22007 0.22129 0.22346 0.22765 0.22973 0.23000 0.23434 0.23568 0.23704 0.23821 0.23929 0.24412 0.24558 0.24698 0.24935 0.25226 0.25678 0.25927 0.26022 0.26155 0.26475 0.26684 0.26821 0.27084 0.27548 0.27846 0.27882 0.28058 0.28327 0.28466 0.29013 0.29045 0.29236 0.29766 0.29877 0.30091 0.30389 0.30646 0.30929 0.31309 0.31493 0.31933 0.32320 0.32630 0.33009 0.33167 0.33475 0.33997 0.34252 0.34620 0.35355 0.35667 0.35849 0.36429 0.36554 0.36876 0.37094 0.37372 0.38255 0.38455 0.38613 0.39037 0.39273 0.39933 0.40487 0.40900 0.41334 0.42073 0.42322 0.44122 0.44804 0.45113 0.46080 0.46460 0.47119 0.47318 0.47906 0.48317 0.48885 0.49522 0.49934 0.50843 0.51233 0.51763 0.52203 0.52312 0.53371 0.53596 0.54406 0.54987 0.55309 0.55596 0.56213 0.57087 0.57471 0.57831 0.58170 0.58257 0.58833 0.59783 0.59863 0.60216 0.60671 0.61217 0.61932 0.62254 0.62788 0.63056 0.63960 0.64235 0.64957 0.65453 0.65588 0.66286 0.66411 0.67261 0.67290 0.67832 0.68459 0.68652 0.69423 0.69561 0.69703 0.70269 0.70457 0.70733 0.71120 0.71656 0.71936 0.72293 0.72531 0.72946 0.73180 0.74013 0.74791 0.74852 0.75353 0.75569 0.75868 0.76331 0.76609 0.77083 0.77298 0.78173 0.78446 0.78812 0.79163 0.79837 0.80619 0.80956 0.81585 0.81910 0.82526 0.82822 0.83359 0.84261 0.84610 0.85049 0.85648 0.86173 0.86487 0.87336 0.88068 0.88895 0.89485 0.89553 0.90566 0.90660 0.91024 0.92463 0.92980 0.93781 0.93944 0.94425 0.95094 0.96267 0.96354 0.96667 0.97412 0.98415 0.98558 0.99473 0.99610 1.01679 1.01976 1.02468 1.03280 1.03677 1.04203 1.04558 1.05448 1.05544 1.06957 1.08328 1.08448 1.08671 1.09255 1.10169 1.10726 1.10905 1.12151 1.13181 1.13430 1.14971 1.15101 1.15459 1.16781 1.18300 1.18840 1.20401 1.21367 1.21606 1.23189 1.23823 1.26053 1.28194 1.28550 1.30745 1.30876 1.31527 1.31699 1.33322 1.34465 1.35259 1.35673 1.37028 1.37887 1.39894 1.41464 1.42260 1.42281 1.43907 1.44666 1.46413 1.47128 1.47870 1.48297 1.48562 1.49960 1.50918 1.52045 1.52494 1.52523 1.53640 1.54431 1.54805 1.55646 1.56406 1.56793 1.57216 1.58665 1.58888 1.59111 1.59878 1.60244 1.61362 1.61649 1.62765 1.64157 1.64644 1.64805 1.66403 1.66782 1.67276 1.67693 1.67857 1.68827 1.69152 1.70026 1.70646 1.71228 1.72500 1.72698 1.73731 1.73988 1.74793 1.75749 1.76320 1.76627 1.77204 1.77605 1.79467 1.80059 1.80995 1.81555 1.82020 1.83469 1.84424 1.85570 1.86334 1.86813 1.88096 1.88671 1.90042 1.91240 1.91410 1.91732 1.92452 1.93187 1.93653 1.94247 1.94661 1.95714 1.96167 1.97121 1.97738 1.98685 1.99108 1.99626 2.00493 2.01097 2.01943 2.02214 2.02749 2.03413 2.04053 2.04625 2.05526 2.07723 2.08241 2.09518 2.09710 2.10430 2.11750 2.13056 2.14274 2.16047 2.16361 2.17676 2.19474 2.20402 2.23810 2.24020 2.24471 2.26161 2.27324 2.28362 2.28482 2.30382 2.31611 2.32929 2.34318 2.34732 2.35194 2.35976 2.36839 2.39068 2.40530 2.41305 2.41883 2.42795 2.44478 2.45706 2.47139 2.48241 2.49107 2.49709 2.50944 2.51836 2.52492 2.53030 2.53945 2.54897 2.55356 2.56556 2.57944 2.61566 2.62084 2.62639 2.63690 2.64589 2.65664 2.66641 2.66943 2.67177 2.67898 2.68224 2.71077 2.71789 2.72267 2.72713 2.73801 2.74365 2.75081 2.75901 2.76453 2.77346 2.77565 2.78277 2.79064 2.80726 2.80879 2.80957 2.81607 2.82038 2.83691 2.84231 2.84705 2.85091 2.86687 2.86877 2.87681 2.88925 2.89055 2.90364 2.92138 2.92559 2.94020 2.94168 2.95142 2.95752 2.97478 2.98356 2.99550 3.00949 3.01533 3.03162 3.05996 3.06669 3.07651 3.09430 3.10878 3.11795 3.11880 3.12217 3.15636 3.15843 3.17475 3.18285 3.19392 3.20611 3.21721 3.23127 3.25420 3.28016 3.28420 3.30836 3.35644 3.37268 3.38311 3.38669 3.40231 3.41960 3.46171 3.48051 3.53304 3.55077 3.56268 3.58383 3.61319 3.62426 3.64508 3.65476 3.66513 3.69646 3.70826 3.73647 3.79018 3.80426 3.82838 3.84065 3.84828 3.85863 3.94921 3.99772 4.00888 4.04119 4.04554 4.11053 4.13626 4.14465 4.16321 4.18070 4.18847 4.22732 4.24745 4.31250 4.32042 4.53713 4.55604 4.84657 4.85573 5.10589 5.13897 5.16198 5.28802 5.42062 5.44169 5.67127 5.87849 5.89996 9.78763 9.80911 23.54105 23.59735 23.63078 23.80136 23.84164 23.87573 23.88851 23.95128 23.96576 23.96908 23.97324 23.98181 23.99472 24.01032 24.07892 24.08134 24.09780 24.10638 24.19101 24.19448 24.20112 25.93697 25.98099 26.00318 26.11539 26.61584 26.71835 49.93418 49.98681 50.03072 215.78397 215.80797 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 0.067679 0.231581 0.055111 -0.269028 -0.024566 0.469804 0.644614 -0.082006 -0.511293 -0.563725 -1.336841 -0.862221 0.199519 -0.052528 0.429927 0.706848 -0.352244 -0.928550 -0.165224 -0.226771 -0.703035 -0.105988 0.344020 -0.500460 0.011062 0.080592 0.187163 0.196059 0.161624 0.150388 0.166543 0.160149 0.161179 0.161190 0.198724 0.214765 0.214335 0.176397 0.155232 0.164411 0.159724 0.158868 0.175318 0.163103 0.169367 0.149184 -0.00000 -0.4100 4.0919 -2.3644 4.7436 -160.4975 -161.2896 -166.7929 -2.3352 -6.0695 -3.1517 2.3625 1.5704 -3.9329 -2.3352 -6.0695 -3.1517 -105.8784 64.6500 -6.7163 14.9953 58.8105 22.4609 23.9831 -8.9414 -27.2501 8.2523 -8572.4933 -5052.5278 -990.0903 -103.7428 -213.8761 -130.8177 73.1398 32.2256 4.1669 -2182.8722 -1668.6343 -1012.7595 -31.8137 -12.6331 -7.9208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-05-12T00:00:00.000 0 Electronic spectrum Permethrin CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7137051 RMSD=4.887e-10 PG=C01 [X(C21H20Cl2O3)] 0 3.6452011587 0.2645332413 -1.5952787516 0 4.5012780505 0.7200232225 1.1718718479 0 -2.0709854885 -2.2580900028 0.6207440596 0 -1.2739282681 -1.8128579304 -1.4455694759 0 -2.5054444452 2.7616632378 0.958804156 0 1.323165293 -3.16596273 -0.2167038444 0 1.4815500997 -1.6600122842 -0.2923225113 0 0.2420048738 -2.2562510526 0.3715357039 0 2.1446119826 -3.9574150946 0.7833569744 0 1.0703770905 -3.9096214028 -1.5127944459 0 2.4511425577 -0.9324342863 0.5447508471 0 -1.0741103125 -2.0807086486 -0.2779241134 0 3.3886689105 -0.1018367732 0.0956483508 0 -3.4261841242 -2.0436211645 0.1680639256 0 -3.7959657257 -0.5787175562 0.0924876998 0 -2.9466618686 0.4138875034 0.5729828065 0 -5.0319026135 -0.2223907572 -0.4598060394 0 -3.3224350578 1.7524153451 0.4700097277 0 -5.4064560904 1.1168808791 -0.5272008452 0 -4.549401876 2.1187271444 -0.0692829302 0 -1.1475371313 2.7370660698 0.6699105927 0 -0.2889459589 3.2290089285 1.650076424 0 -0.657197881 2.3063966716 -0.5634209892 0 1.0793569961 3.293259957 1.3898861053 0 0.7133950461 2.3691280791 -0.8064111958 0 1.5857697767 2.8623099568 0.1638460176 0 1.2998231457 -1.2433463634 -1.2761651023 0 0.205837812 -2.2255462628 1.4534467462 0 3.1388748949 -4.1621596767 0.3732607248 0 2.2713075601 -3.4368913836 1.7343496022 0 1.6602301417 -4.9173716642 0.9871799406 0 0.505474009 -4.8279216663 -1.3209732812 0 0.5167893445 -3.3118691897 -2.2364507048 0 2.0275400733 -4.1917360432 -1.9625208162 0 2.4126101475 -1.0852331219 1.6175591198 0 -3.5709370628 -2.5276297579 -0.7995429257 0 -4.0399554294 -2.5569294518 0.9097711029 0 -1.9896128406 0.1651437348 1.0123306647 0 -5.6957806135 -0.9922651401 -0.8394062844 0 -6.3651856422 1.3885670509 -0.9548331996 0 -4.815291877 3.1671322768 -0.1331104565 0 -0.6998491609 3.5554634868 2.5984572383 0 -1.3342423367 1.925272214 -1.3178952772 0 1.7499488592 3.6746784847 2.1521361208 0 1.0976470738 2.0304187143 -1.7615870222 0 2.6498690551 2.9086901414 -0.0326867168 Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6452,.2645,-1.5953;4.5013,.72,1.1719;-2.071,-2.2581,.6207;-1.2739,-1.8129,-1.4456;-2.5054,2.7617,.9588;1.3232,-3.166,-.2167;1.4815,-1.66,-.2923;.242,-2.2563,.3715;2.1446,-3.9574,.7834;1.0704,-3.9096,-1.5128;2.4511,-.9324,.5448;-1.0741,-2.0807,-.2779;3.3887,-.1018,.0956;-3.4262,-2.0436,.1681;-3.796,-.5787,.0925;-2.9467,.4139,.573;-5.0319,-.2224,-.4598;-3.3224,1.7524,.47;-5.4065,1.1169,-.5272;-4.5494,2.1187,-.0693;-1.1475,2.7371,.6699;-.2889,3.229,1.6501;-.6572,2.3064,-.5634;1.0794,3.2933,1.3899;.7134,2.3691,-.8064;1.5858,2.8623,.1638;1.2998,-1.2433,-1.2762;.2058,-2.2255,1.4534;3.1389,-4.1622,.3733;2.2713,-3.4369,1.7344;1.6602,-4.9174,.9872;.5055,-4.8279,-1.321;.5168,-3.3119,-2.2365;2.0275,-4.1917,-1.9625;2.4126,-1.0852,1.6176;-3.5709,-2.5276,-.7995;-4.04,-2.5569,.9098;-1.9896,.1651,1.0123;-5.6958,-.9923,-.8394;-6.3652,1.3886,-.9548;-4.8153,3.1671,-.1331;-.6998,3.5555,2.5985;-1.3342,1.9253,-1.3179;1.7499,3.6747,2.1521;1.0976,2.0304,-1.7616;2.6499,2.9087,-.0327; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF5 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Permethrin CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1210 A 1210 1762 1366 102 102 2628.4583645481 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 -0.0556655329 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932143 0.000000 6.629417 7.236543 0.000000 5.341891 6.827847 2.259023 0.000000 7.112625 7.301223 5.049848 5.312616 0.000000 4.365847 5.208592 3.611899 3.175830 7.153798 0.000000 3.175367 4.114267 3.716436 2.990987 6.083803 1.516143 0.000000 4.669524 5.257390 2.326378 2.407597 5.750898 1.530526 1.527312 0.000000 5.072921 5.251976 4.548122 4.610169 8.173116 1.517001 2.621983 2.585241 0.000000 4.905109 6.357053 4.140978 3.145903 7.962496 1.515513 2.592172 2.640177 2.535464 0.000000 2.727313 2.706834 4.713044 4.314241 6.195607 2.615491 1.473150 2.581237 3.049820 3.873454 0.000000 5.432079 6.405542 1.353820 1.214523 5.198729 2.632196 2.590095 1.478098 3.874083 3.077118 3.797728 0.000000 1.749077 1.752601 5.893469 5.200265 6.609481 3.708468 2.493097 3.823494 4.109271 4.739281 1.330617 4.896110 0.000000 7.644700 8.455177 1.444811 2.699865 4.956187 4.895306 4.944185 3.679976 5.922412 5.150369 5.993296 2.394271 7.086465 0.000000 7.676626 8.467352 2.464732 3.201468 3.684304 5.744122 5.400875 4.381460 6.869015 6.111722 6.273438 3.130763 7.200444 1.512743 0.000000 6.940917 7.478248 2.812215 3.439620 2.419831 5.627642 4.965770 4.163870 6.713688 6.259377 5.563243 3.233188 6.374185 2.536385 1.391926 0.000000 8.764618 9.717615 3.752158 4.198057 4.159330 7.007896 6.672321 5.713302 8.185244 7.207099 7.583486 4.376134 8.439733 2.507874 1.399835 2.412412 0.000000 7.418030 7.922685 4.203927 4.536188 1.387435 6.800266 5.941724 5.365103 7.911318 7.435521 6.367747 4.506352 6.972612 3.809439 2.408513 1.394082 2.772489 0.000000 9.154222 10.060196 4.881964 5.148258 3.650943 7.982917 7.430406 6.640095 9.191554 8.257511 8.190887 5.390356 8.900980 3.793896 2.419245 2.784814 1.392293 2.396138 0.000000 8.539216 9.241842 5.076930 5.299080 2.376571 7.901691 7.120463 6.503256 9.080546 8.366996 7.661217 5.454947 8.244457 4.317765 2.805360 2.426470 2.422013 1.389413 1.395681 0.000000 5.849345 6.019098 5.080035 5.019267 1.388516 6.460356 5.212705 5.191635 7.461045 7.339060 5.141147 4.910676 5.382036 5.319685 4.282758 2.939967 5.012279 2.395763 4.711313 3.535737 0.000000 5.898980 5.428622 5.860328 5.997803 2.368361 6.854154 5.550684 5.657265 7.636629 7.925374 5.103669 5.703225 5.199580 6.311834 5.405927 4.018519 6.233731 3.574205 5.948994 4.726564 1.392807 0.000000 4.872840 5.669012 4.922965 4.257558 2.437304 5.829989 4.514437 4.743465 6.992803 6.521097 4.623835 4.416109 4.754261 5.208168 4.313463 3.180354 5.054062 2.911763 4.896092 3.927931 1.395355 2.426189 0.000000 4.966684 4.287029 6.429131 6.296840 3.649552 6.660490 5.246569 5.703970 7.353566 7.765767 4.522449 6.024828 4.305189 7.090490 6.359577 5.016667 7.288941 4.753541 7.104760 5.932253 2.405571 1.394303 2.793731 0.000000 3.694201 4.580525 5.585758 4.674076 3.692018 5.599715 4.133802 4.796238 6.678390 6.328436 3.968088 4.824471 3.751862 6.128464 5.461881 4.372838 6.312254 4.277559 6.252892 5.320065 2.403741 2.788981 1.393379 2.410740 0.000000 3.752895 3.755755 6.308654 5.711855 4.168947 6.045978 4.546466 5.296084 6.870571 6.995413 3.910760 5.630591 3.470052 7.013406 6.388180 5.167698 7.327886 5.041436 7.239841 6.184464 2.782580 2.420312 2.422573 1.394757 1.394871 0.000000 2.806480 4.482970 3.998790 2.641446 5.959467 2.195326 1.083781 2.204512 3.510195 2.686571 2.176680 2.707992 2.747397 5.006134 5.318083 4.919188 6.465257 5.778320 7.148832 6.853724 5.061666 5.575755 4.115654 5.266615 3.689788 4.360254 0.000000 5.227279 5.215982 2.424536 3.280901 5.698068 2.218605 2.234945 1.082951 2.684629 3.518824 2.745771 2.157983 4.060070 3.857057 4.536374 4.204769 5.925124 5.407406 6.825879 6.618438 5.203179 5.480479 5.034987 5.587871 5.145445 5.427114 3.100371 0.000000 4.871050 5.131241 5.552421 5.319793 8.952124 2.153432 3.074161 3.467614 1.094832 2.810634 3.306586 4.744020 4.077461 6.901472 7.811012 7.616683 9.109192 8.760142 10.084730 9.937554 8.127770 8.246793 7.558423 7.801181 7.066279 7.197164 3.823897 3.676953 0.000000 5.164741 4.750693 4.635213 5.031706 7.863899 2.186089 2.808632 2.714635 1.091505 3.494231 2.778451 4.132832 3.880261 6.070903 6.904830 6.588207 8.275519 7.734172 9.208665 8.979981 7.137176 7.141164 6.844067 6.843562 6.526287 6.528122 3.849496 2.410898 1.769534 0.000000 6.120567 6.315527 4.596523 4.915848 8.736202 2.151832 3.504204 3.077652 1.094388 2.759232 4.086687 4.138087 5.193429 5.899237 7.028120 7.058140 8.301883 8.341491 9.415073 9.443640 8.159328 8.402514 7.743233 8.240999 7.563501 7.823482 4.330252 3.094929 1.770207 1.767343 0.000000 5.988842 7.277391 4.124614 3.503199 8.477312 2.156418 3.470806 3.089902 2.805844 1.095074 4.737233 3.336198 5.714500 5.042568 6.209347 6.555980 7.253624 7.820572 8.421500 8.681845 7.995318 8.623942 7.268025 8.580891 7.218416 7.906414 3.671809 3.815697 3.201323 3.793169 2.582447 0.000000 4.794655 6.614300 3.996322 2.465603 7.498756 2.179658 2.727458 2.826912 3.490813 1.089700 4.139869 2.807587 4.898029 4.789278 5.611945 5.811168 6.594644 6.907355 7.590797 7.736555 6.914227 7.650973 5.978477 7.556092 5.861518 6.710040 2.411240 3.859032 3.795908 4.342951 3.778477 1.771057 0.000000 4.755001 6.330022 5.216336 4.101950 8.799537 2.143882 3.081768 3.518815 2.758343 1.094533 4.133872 4.112729 4.776611 6.236738 7.154731 7.237626 8.237086 8.358970 9.246938 9.309267 8.063443 8.572306 7.168754 8.256079 6.790324 7.380797 3.113464 4.342043 2.586854 3.781014 3.059771 1.770028 1.769625 0.000000 3.696414 2.796448 4.740450 4.847965 6.278521 2.980075 2.201111 2.763220 3.002856 4.424689 1.084320 4.091583 2.058148 6.091885 6.413175 5.662181 7.776935 6.500759 8.401613 7.847319 5.308734 5.090398 5.067894 4.582641 4.549239 4.287195 3.104341 2.489396 3.397531 2.358793 3.955849 5.126388 4.837917 4.755587 0.000000 7.778304 8.921568 2.083200 2.490883 5.674829 4.969850 5.151472 3.997949 6.100603 4.894939 6.373164 2.589588 7.424416 1.091550 2.155137 3.305461 2.750267 4.471275 4.089714 4.804093 5.979062 7.064771 5.649198 7.765410 6.506442 7.521382 5.059729 4.408089 7.004908 6.432666 6.022321 4.709603 4.403322 5.955226 6.612543 0.000000 8.561399 9.152037 2.012383 3.708393 5.535753 5.513885 5.721583 4.326117 6.342414 5.814989 6.701237 3.230115 7.866050 1.091023 2.154253 3.183468 2.882667 4.390749 4.174817 4.804149 6.037384 6.935071 6.104530 7.788619 7.057313 7.846868 5.917521 4.293269 7.375650 6.425442 6.170073 5.549284 5.588611 6.909208 6.656009 1.772735 0.000000 6.209721 6.516518 2.456018 3.235115 2.647803 4.856058 4.133072 3.354682 5.842922 5.687135 4.598219 2.747136 5.462371 2.766797 2.159248 1.082055 3.401896 2.142419 3.866624 3.396895 2.727843 3.561777 2.973766 4.398436 3.933398 4.558288 4.247522 3.275666 6.740575 5.625959 6.257312 6.049832 5.378313 6.630962 4.616201 3.610333 3.409414 0.000000 9.455413 10.533621 4.107736 4.538015 5.244405 7.374166 7.229057 6.190423 8.537988 7.399007 8.263887 4.781193 9.175751 2.696556 2.156095 3.395550 1.085144 3.857539 2.151669 3.403755 6.072270 7.297297 6.028653 8.320935 7.237236 8.299713 7.013720 6.450369 9.464139 8.722093 8.535442 7.307512 6.777044 8.434909 8.472976 2.621811 2.872204 4.301651 0.000000 10.093635 11.092784 5.849847 6.034140 4.521615 8.966567 8.444171 7.661522 10.198896 9.147115 9.239234 6.363141 9.922827 4.656022 3.401173 3.869176 2.148925 3.379481 1.084364 2.148116 5.628685 6.862468 5.794544 8.034101 7.147715 8.163397 8.110646 7.876546 11.086098 10.252110 10.389590 9.272796 8.431976 10.128823 9.475579 4.813371 4.944733 4.950973 2.475841 0.000000 9.063275 9.720586 6.126382 6.250129 2.586905 8.820189 7.935798 7.432631 10.001967 9.307259 8.370604 6.446491 8.834221 5.401137 3.888613 3.401574 3.412113 2.143315 2.169865 1.083478 3.779183 4.865325 4.267995 6.089525 5.626413 6.415192 7.625846 7.537234 10.827913 9.865112 10.418572 9.676903 8.650583 10.213914 8.566798 5.867100 5.869722 4.278835 4.309838 2.498138 0.000000 6.877289 6.093159 6.291961 6.745561 2.564908 7.562757 6.349512 6.294624 8.235830 8.704228 5.855569 6.338776 6.029584 6.685018 5.740843 4.361217 6.510902 3.828737 6.153745 4.898990 2.142310 1.083900 3.399921 2.166788 3.872697 3.410549 6.483823 5.962499 8.902191 7.646403 8.941763 9.332518 8.486271 9.394694 5.673238 7.536151 7.167239 3.958984 7.580242 7.029748 4.954708 0.000000 5.256411 6.457930 4.669222 3.740796 2.693441 5.847659 4.672767 4.777433 7.150084 6.313966 5.095594 4.146938 5.330400 4.726141 3.784075 2.908539 4.361360 2.679439 4.226301 3.454520 2.155282 3.406058 1.082994 3.876717 2.156720 3.405887 4.120702 5.223167 7.741164 7.146257 7.816778 6.999299 5.630072 7.009630 5.631957 5.009973 5.689773 2.992911 5.269155 5.072500 3.881190 4.289265 0.000000 5.409639 4.154602 7.220972 7.224983 4.512872 7.251753 5.874210 6.373410 7.763902 8.450748 4.929589 6.856018 4.601805 7.964160 7.286336 5.931664 8.246387 5.679236 8.058245 6.858390 3.386965 2.146573 3.878247 1.084527 3.395866 2.154111 6.011891 6.138819 8.155338 7.142884 8.671130 9.268517 8.342195 8.881888 4.835458 8.688663 8.596476 5.253600 9.282703 8.985264 6.970103 2.492975 4.961227 0.000000 3.104197 4.680494 5.840123 4.527142 4.573567 5.425855 3.990664 4.863936 6.589919 5.945311 3.991196 4.880487 3.639316 6.386423 5.847447 4.941642 6.658916 4.959278 6.682935 5.895834 3.384137 3.872816 2.142719 3.395127 1.083852 2.153509 3.315727 5.407865 6.860919 6.594735 7.492931 6.897945 5.394713 6.294465 4.780695 6.595226 7.387481 4.550280 7.492509 7.533704 6.237540 4.956485 2.474268 4.294918 0.000000 3.228614 3.109492 7.029158 6.299638 5.251850 6.220564 4.722862 5.712952 6.932865 7.153662 3.889365 6.230751 3.102510 7.841180 7.329834 6.157275 8.306366 6.103941 8.267980 7.242574 3.865668 3.401607 3.403106 2.153628 2.153998 1.083090 4.539633 5.877267 7.099355 6.597888 7.954040 8.131007 6.935558 7.384281 4.327936 8.296992 8.689935 5.490346 9.247601 9.188707 7.470308 4.308346 4.300234 2.483958 2.483918 0.000000 C21H20Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6282,-.6425,1.7228;4.3717,-1.6598,-.9248;-1.597,2.4317,-.9597;-.8696,2.185,1.1648;-2.8774,-2.4338,-.5262;1.9087,2.8738,-.211;1.8106,1.393,.0992;.6843,2.0791,-.6712;2.8438,3.3505,-1.3062;1.7962,3.8415,.9499;2.6361,.3914,-.5978;-.6371,2.2307,-.0264;3.4232,-.5052,-.0088;-2.9651,2.5215,-.504;-3.5768,1.1696,-.2098;-2.9118,-.0143,-.5157;-4.8506,1.1167,.3684;-3.5077,-1.2379,-.2141;-5.4458,-.1134,.635;-4.7744,-1.3041,.3529;-1.5325,-2.5937,-.22;-.7778,-3.3694,-1.0967;-.9661,-2.0656,.9407;.562,-3.622,-.8049;.3761,-2.3198,1.2153;1.1443,-3.0975,.3489;1.5692,1.1708,1.1321;.6345,1.8873,-1.7359;3.8618,3.4461,-.9147;2.8727,2.6749,-2.1629;2.5272,4.3349,-1.6646;1.3933,4.8008,.6083;1.1555,3.4653,1.747;2.791,4.0247,1.368;2.615,.3801,-1.6818;-3.0178,3.1673,.3745;-3.4894,3.0094,-1.3271;-1.9301,-.0016,-.9708;-5.3714,2.0369,.6124;-6.433,-.1499,1.082;-5.2134,-2.2699,.5731;-1.2459,-3.7652,-1.9906;-1.5626,-1.4634,1.6149;1.152,-4.2246,-1.4868;.82,-1.9065,2.1135;2.1868,-3.2913,.5695; 0.2325937 0.1342559 0.0955234 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1210 RedAO= T EigKep= 1.06D-06 NBF= 1210 NBsUse= 1206 1.00D-06 EigRej= 9.19D-07 NBFU= 1206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1326 1326 1326 1326 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71931529548 -1958.79585919304 -0.076543897560 -1958.79551953062 0.000339662424 -1958.79636935644 -0.000849825819 -1958.79640268329 -0.000033326855 -1958.79640739979 -0.000004716501 -1958.79640806441 -0.000000664614 -1958.79640809004 -0.000000025638 -1958.79640809235 -0.000000002309 -1958.79640809269 -0.000000000335 -1958.79640809290 -0.000000000211 -1958.79640809276 0.000000000138 -1958.79640809 12 1.951719420719e+03 -9.862150841986e+03 3.323234692287e+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. PT56951.200S 2023-05-12T09:09:38.000 -101.57034 -101.56919 -19.17626 -19.16760 -19.11984 -10.31058 -10.28490 -10.23943 -10.23854 -10.23312 -10.20662 -10.19907 -10.19737 -10.19430 -10.19337 -10.17990 -10.17674 -10.17635 -10.17603 -10.17447 -10.17437 -10.17388 -10.17385 -10.16964 -10.16082 -10.15728 -9.48492 -9.48363 -7.24893 -7.24774 -7.24004 -7.23974 -7.23866 -7.23849 -1.11325 -1.08162 -1.02815 -0.91936 -0.89076 -0.87007 -0.85537 -0.84020 -0.78955 -0.77098 -0.76358 -0.75187 -0.74459 -0.73301 -0.71371 -0.69296 -0.65459 -0.63831 -0.61705 -0.60773 -0.58817 -0.58110 -0.56049 -0.55313 -0.54730 -0.51774 -0.51112 -0.49896 -0.49056 -0.48659 -0.47797 -0.47736 -0.47461 -0.46793 -0.45107 -0.44545 -0.44065 -0.43585 -0.43488 -0.42677 -0.41833 -0.41028 -0.40967 -0.40322 -0.40212 -0.39788 -0.38594 -0.37920 -0.37854 -0.37253 -0.36553 -0.35991 -0.35872 -0.35353 -0.34704 -0.34501 -0.33692 -0.33108 -0.32307 -0.32047 -0.31862 -0.29902 -0.28804 -0.26654 -0.25940 -0.25462 -0.24573 -0.22902 -0.03004 -0.02738 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0.71538 0.71924 0.72442 0.72558 0.72841 0.73147 0.73754 0.74126 0.74229 0.74702 0.74783 0.75464 0.76233 0.76625 0.76753 0.77158 0.77664 0.77966 0.78122 0.78823 0.79262 0.79481 0.79901 0.80539 0.80915 0.81306 0.81786 0.82134 0.82737 0.83223 0.83613 0.84505 0.84907 0.85364 0.85646 0.86065 0.86101 0.86456 0.87145 0.87529 0.87963 0.88280 0.88655 0.89558 0.89887 0.90629 0.91017 0.91634 0.92010 0.92813 0.93197 0.93690 0.94457 0.95113 0.95146 0.96186 0.97141 0.97766 0.98132 0.98299 0.98842 0.99308 0.99984 1.00508 1.01026 1.01307 1.01459 1.01984 1.02259 1.03301 1.04299 1.04658 1.05138 1.05467 1.06082 1.07140 1.07798 1.08150 1.08508 1.09199 1.09217 1.09496 1.10343 1.10679 1.11179 1.11345 1.11730 1.12214 1.12743 1.13050 1.13530 1.13990 1.14397 1.14802 1.15139 1.15691 1.16169 1.16705 1.16854 1.17472 1.17562 1.17705 1.18233 1.18373 1.18829 1.18904 1.19743 1.20099 1.20306 1.20599 1.20942 1.21348 1.21366 1.21853 1.22649 1.23066 1.23128 1.23363 1.23737 1.24206 1.24479 1.24796 1.25082 1.25400 1.25682 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1.91169 1.91532 1.91842 1.92866 1.93695 1.94351 1.94851 1.95401 1.97637 1.97856 1.98819 1.99376 2.00272 2.00910 2.01366 2.01698 2.02053 2.03057 2.03307 2.04389 2.04762 2.05466 2.06462 2.06940 2.07388 2.07964 2.08154 2.08904 2.09196 2.09515 2.10491 2.10836 2.11904 2.12395 2.12727 2.14007 2.15060 2.15357 2.15823 2.16362 2.16923 2.17266 2.18255 2.19245 2.20162 2.20737 2.21587 2.22600 2.22961 2.24286 2.25030 2.25249 2.26366 2.27513 2.28437 2.28920 2.30570 2.31611 2.32063 2.32470 2.33775 2.34619 2.36809 2.37381 2.38903 2.39556 2.40140 2.40641 2.40832 2.41710 2.42197 2.42944 2.43378 2.44685 2.44997 2.45592 2.46300 2.46719 2.48269 2.49506 2.49747 2.50730 2.50759 2.51577 2.53531 2.54111 2.54901 2.56382 2.57738 2.58192 2.60662 2.62366 2.63872 2.65333 2.66022 2.66954 2.68192 2.69062 2.69799 2.71770 2.73798 2.75499 2.76444 2.78017 2.78477 2.79346 2.80233 2.81251 2.81511 2.81861 2.82351 2.82656 2.83054 2.83294 2.84008 2.85356 2.85526 2.86673 2.87034 2.87364 2.87817 2.89314 2.89349 2.90451 2.90963 2.91233 2.91617 2.92390 2.92995 2.93441 2.93742 2.93893 2.94719 2.95384 2.96503 2.96595 2.97022 2.97830 2.98163 2.98744 2.99355 3.00095 3.00550 3.00772 3.01597 3.01926 3.02365 3.03416 3.03523 3.03667 3.04669 3.05188 3.05502 3.06531 3.07482 3.08374 3.08485 3.09498 3.10406 3.10815 3.12084 3.12537 3.12968 3.14805 3.15497 3.16023 3.16392 3.16871 3.16928 3.18562 3.18604 3.19760 3.20333 3.20813 3.21447 3.22430 3.23001 3.23254 3.24685 3.24795 3.25322 3.26133 3.26537 3.26853 3.27813 3.27839 3.28895 3.29077 3.30224 3.30533 3.31658 3.31949 3.32562 3.33472 3.33585 3.34068 3.34498 3.34924 3.36154 3.36632 3.37746 3.38250 3.38826 3.39080 3.40176 3.40642 3.41272 3.41919 3.42776 3.43165 3.43695 3.44245 3.46677 3.47611 3.48820 3.49680 3.50187 3.50755 3.51699 3.52149 3.52786 3.53557 3.54302 3.55208 3.55741 3.56127 3.56967 3.57733 3.58301 3.59133 3.60071 3.60659 3.61034 3.62233 3.62773 3.63512 3.64300 3.65300 3.66105 3.66817 3.67624 3.68419 3.68808 3.68947 3.69182 3.70543 3.71347 3.71843 3.72856 3.73179 3.74601 3.75232 3.76088 3.76705 3.77877 3.78899 3.79372 3.80062 3.80661 3.81460 3.82379 3.82927 3.84569 3.84933 3.85754 3.86444 3.87127 3.88603 3.88942 3.90055 3.90149 3.91956 3.93405 3.94207 3.95538 3.96960 3.99106 4.00222 4.01278 4.02672 4.03955 4.04634 4.05301 4.07013 4.09934 4.11472 4.13682 4.15147 4.16859 4.18300 4.18428 4.19748 4.21179 4.21541 4.22475 4.23521 4.24333 4.24879 4.27711 4.28757 4.29343 4.30650 4.31234 4.32234 4.32973 4.33665 4.33836 4.34693 4.34978 4.35704 4.36068 4.36815 4.37237 4.38246 4.38409 4.39090 4.39635 4.40117 4.40597 4.41151 4.41540 4.43963 4.44197 4.45010 4.47281 4.47910 4.48061 4.49159 4.49273 4.49584 4.51302 4.52048 4.52422 4.53006 4.54458 4.54559 4.55029 4.55554 4.56930 4.57024 4.58054 4.58458 4.59059 4.59468 4.60629 4.61322 4.62427 4.63514 4.64406 4.65217 4.67259 4.67347 4.69031 4.70780 4.72991 4.73275 4.73883 4.76551 4.77188 4.77887 4.78208 4.80555 4.81789 4.83567 4.84698 4.86348 4.88845 4.89325 4.90989 4.92883 4.96075 4.97691 5.00003 5.00438 5.02112 5.09149 5.11395 5.13285 5.16367 5.18348 5.19508 5.20492 5.20966 5.21997 5.22807 5.24565 5.25758 5.28090 5.30188 5.30240 5.31489 5.33005 5.33546 5.36082 5.37186 5.38858 5.41369 5.44026 5.47887 5.49145 5.50838 5.52282 5.53034 5.55031 5.57336 5.57469 5.58650 5.62532 5.63146 5.64094 5.68793 5.70201 5.73739 5.75125 5.76046 5.79444 5.79698 5.80530 5.83263 5.83878 5.85547 5.86094 5.88513 5.90762 5.91921 5.94127 5.94232 5.94870 5.97128 5.98053 5.99325 6.00476 6.02616 6.02898 6.03203 6.13262 6.16743 6.21217 6.22443 6.36106 6.43213 6.48529 6.55394 6.65392 6.69373 6.77709 6.83187 6.96001 7.06770 7.10174 7.11221 7.11753 7.13792 7.14550 7.16403 7.18356 7.19062 7.19413 7.19783 7.22340 7.22659 7.23481 7.23892 7.25932 7.28587 7.28654 7.29839 7.31326 7.32075 7.32562 7.33996 7.34199 7.34958 7.35280 7.35992 7.37415 7.38637 7.40120 7.41813 7.43272 7.43794 7.44938 7.45423 7.46105 7.46509 7.47302 7.48975 7.49427 7.50813 7.52206 7.54115 7.56197 7.56603 7.58830 7.59794 7.62592 7.62944 7.63672 7.64748 7.67351 7.67879 7.70246 7.70745 7.71069 7.72898 7.75539 7.81104 7.83053 7.83761 7.87226 7.87918 7.90731 7.91389 7.94695 7.95505 7.95816 7.96278 7.96986 7.98039 7.98421 8.01148 8.02127 8.03538 8.04568 8.06342 8.09709 8.10507 8.12612 8.13250 8.14553 8.16975 8.19394 8.22992 8.27416 8.28519 8.29348 8.29963 8.30685 8.34147 8.38983 8.42992 8.46214 8.48277 8.52030 8.54112 8.59111 8.61400 8.68128 8.70804 8.73451 8.76878 9.04258 9.38617 9.40484 10.06412 10.07742 14.43568 14.44603 14.47069 14.48236 14.48777 14.49486 14.58466 14.63170 14.69912 14.81028 14.97032 15.06813 15.10159 15.11649 15.22044 23.99587 24.03633 24.07131 24.33403 24.42391 24.45098 24.58367 24.67851 24.74936 24.96820 24.97564 24.98330 24.99232 25.16759 25.38420 25.39408 25.41008 25.41681 25.72496 25.80340 25.81105 26.19186 26.24236 26.60786 26.71804 27.89444 28.41565 50.25397 50.29536 50.51028 216.08386 216.11075 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 -0.905608 -0.731820 -0.567437 -0.789062 -0.829746 0.422583 0.297123 -0.126756 -0.485417 -0.543600 0.358008 0.441878 0.710815 0.277195 0.954894 -0.537759 -0.817184 0.664481 -0.095017 -0.444822 0.453863 -0.271077 -0.338694 -0.271020 0.430821 -0.433628 0.150948 0.138055 0.156385 0.158579 0.152316 0.154758 0.169912 0.149872 0.177788 0.184279 0.185381 0.176489 0.150240 0.151951 0.161548 0.157003 0.171123 0.151526 0.146940 0.131897 -0.00000 -0.4339 3.9668 -2.4302 4.6722 -160.3805 -160.8562 -166.3503 -1.7846 -5.5709 -3.3405 2.1485 1.6728 -3.8213 -1.7846 -5.5709 -3.3405 -100.9413 62.3778 -6.7646 14.0286 56.6645 21.2744 23.3757 -8.6357 -27.3565 8.0331 -8569.8711 -5044.5748 -989.3277 -96.1520 -202.2900 -125.1022 68.5441 33.2789 3.2290 -2181.1737 -1664.3514 -1011.6361 -30.9966 -9.7769 -8.4328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-05-12T00:00:00.000 0 Single Point Permethrin CONF5octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7964081 RMSD=4.069e-09 Dipole=-0.4484801,-1.6379118,0.7035525 Quadrupole=1.8933714,1.6825287,-3.5759,0.655382,3.8981948,-2.4374664 PG=C01 [X(C21H20Cl2O3)] 0 3.6452011587 0.2645332413 -1.5952787516 0 4.5012780505 0.7200232225 1.1718718479 0 -2.0709854885 -2.2580900028 0.6207440596 0 -1.2739282681 -1.8128579304 -1.4455694759 0 -2.5054444452 2.7616632378 0.958804156 0 1.323165293 -3.16596273 -0.2167038444 0 1.4815500997 -1.6600122842 -0.2923225113 0 0.2420048738 -2.2562510526 0.3715357039 0 2.1446119826 -3.9574150946 0.7833569744 0 1.0703770905 -3.9096214028 -1.5127944459 0 2.4511425577 -0.9324342863 0.5447508471 0 -1.0741103125 -2.0807086486 -0.2779241134 0 3.3886689105 -0.1018367732 0.0956483508 0 -3.4261841242 -2.0436211645 0.1680639256 0 -3.7959657257 -0.5787175562 0.0924876998 0 -2.9466618686 0.4138875034 0.5729828065 0 -5.0319026135 -0.2223907572 -0.4598060394 0 -3.3224350578 1.7524153451 0.4700097277 0 -5.4064560904 1.1168808791 -0.5272008452 0 -4.549401876 2.1187271444 -0.0692829302 0 -1.1475371313 2.7370660698 0.6699105927 0 -0.2889459589 3.2290089285 1.650076424 0 -0.657197881 2.3063966716 -0.5634209892 0 1.0793569961 3.293259957 1.3898861053 0 0.7133950461 2.3691280791 -0.8064111958 0 1.5857697767 2.8623099568 0.1638460176 0 1.2998231457 -1.2433463634 -1.2761651023 0 0.205837812 -2.2255462628 1.4534467462 0 3.1388748949 -4.1621596767 0.3732607248 0 2.2713075601 -3.4368913836 1.7343496022 0 1.6602301417 -4.9173716642 0.9871799406 0 0.505474009 -4.8279216663 -1.3209732812 0 0.5167893445 -3.3118691897 -2.2364507048 0 2.0275400733 -4.1917360432 -1.9625208162 0 2.4126101475 -1.0852331219 1.6175591198 0 -3.5709370628 -2.5276297579 -0.7995429257 0 -4.0399554294 -2.5569294518 0.9097711029 0 -1.9896128406 0.1651437348 1.0123306647 0 -5.6957806135 -0.9922651401 -0.8394062844 0 -6.3651856422 1.3885670509 -0.9548331996 0 -4.815291877 3.1671322768 -0.1331104565 0 -0.6998491609 3.5554634868 2.5984572383 0 -1.3342423367 1.925272214 -1.3178952772 0 1.7499488592 3.6746784847 2.1521361208 0 1.0976470738 2.0304187143 -1.7615870222 0 2.6498690551 2.9086901414 -0.0326867168