Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Permethrin CONF7 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:3.6467,-.2455,-1.9645;4.7327,.5588,.5857;-1.9952,-2.1069,1.0198;-1.4165,-1.8336,-1.1228;-2.541,2.9065,.6927;1.2422,-3.1564,-.0206;1.4405,-1.6885,-.2784;.2678,-2.1475,.5545;2.132,-3.8558,.9766;.8501,-4.0302,-1.1852;2.5237,-.9427,.3803;-1.1067,-2.0067,.0298;3.4998,-.3044,-.2506;-3.3735,-1.9479,.702;-3.7372,-.5347,.3359;-2.9457,.5385,.7191;-4.9126,-.3036,-.3727;-3.3066,1.8271,.3471;-5.2847,.9911,-.6969;-4.4779,2.0666,-.353;-1.1817,2.8497,.545;-.5692,2.17,-.5029;-.4216,3.5548,1.4682;.8135,2.1971,-.6103;.9599,3.579,1.3419;1.5853,2.8971,.3073;1.1926,-1.3692,-1.285;.3519,-1.9952,1.625;1.6577,-4.7744,1.3264;3.083,-4.1277,.5152;2.35,-3.2474,1.8538;1.747,-4.4452,-1.6491;.2351,-4.8688,-.8523;.3026,-3.495,-1.9581;2.5347,-.9086,1.4633;-3.6701,-2.6367,-.0927;-3.9012,-2.2489,1.6079;-2.0408,.3844,1.2941;-5.5349,-1.1375,-.6743;-6.2016,1.1663,-1.2444;-4.7495,3.0776,-.6292;-1.1543,1.6221,-1.2309;-.9122,4.0835,2.2761;1.2871,1.6716,-1.4293;1.548,4.1302,2.0644;2.6631,2.9123,.2148; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084662/Gau-5430.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084662/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF7/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 CONF7 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 1.7212 1.7218 1.334 1.4233 1.206 1.3678 1.3684 1.5035 1.5159 1.5084 1.5079 1.5098 1.4708 1.0847 1.4781 1.0845 1.0914 1.0915 1.0896 1.0917 1.0919 1.0878 1.326 1.0836 1.5045 1.0926 1.0908 1.3875 1.3917 1.3889 1.0832 1.3856 1.0834 1.3854 1.3878 1.0823 1.0826 1.3912 1.3882 1.3872 1.0828 1.3875 1.0829 1.3883 1.0822 1.3879 1.0824 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 46 118.0923 119.7365 119.2249 117.8842 115.9054 120.7703 113.2833 121.0221 114.6013 118.6236 115.0831 115.7649 121.7665 114.7182 119.8344 116.2092 114.1485 110.2322 110.4922 113.0431 107.7234 107.3875 107.7622 109.5619 110.8556 113.234 107.4777 107.3751 108.118 124.9663 118.1049 116.9286 123.2953 110.4164 126.2869 113.9136 123.5814 122.5023 113.1628 110.7857 104.6122 110.4597 110.1382 107.3797 121.4285 118.9514 119.5989 119.6961 120.8781 119.4206 120.0764 119.9353 119.9878 121.269 117.6754 121.0275 120.6653 119.8191 119.4995 118.8628 120.1607 120.9754 122.6076 116.8096 120.5327 119.1831 121.0504 119.7664 119.5715 119.7382 120.6897 120.8509 119.0253 120.1206 120.5234 119.2815 120.1935 119.3351 120.2864 120.3783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2.5681 177.8465 -70.1595 54.5253 169.938 44.9521 -136.9585 35.3373 -147.2253 2.7585 149.1896 -141.1858 5.2453 -141.3715 3.1929 1.8177 146.3821 159.1363 -81.91 38.9461 90.5514 -150.495 -29.6388 -55.3604 63.5933 -175.5506 92.2952 -149.2508 -27.5352 162.2219 -79.3241 42.3915 -53.7048 64.7492 -173.5353 137.0404 -6.8571 -6.302 -150.1995 120.2053 -59.6432 -168.9604 11.1912 -25.8602 154.2913 126.6892 -52.8809 -162.6538 17.7761 -18.0587 162.3712 0.2414 179.6095 -179.9085 -0.5404 -20.9161 160.7671 -145.7775 35.9056 95.7729 -82.5439 179.194 0.0325 -2.4998 178.3386 178.6122 -1.6299 0.2639 -179.9782 -179.1529 2.8216 0.021 -178.0045 1.7193 -179.7451 -178.0384 0.4971 -178.9491 1.43 -0.8548 179.5242 -1.4207 178.197 -179.9609 -0.3432 177.7804 -2.305 0.4358 -179.6496 -177.5277 2.1943 -0.0338 179.6882 -0.3533 -179.7009 179.731 0.3834 -0.4594 179.9998 179.8213 0.2805 -0.1305 -179.9868 179.21 -0.6463 0.5405 -179.6033 -179.923 -0.0668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2632.6697270788 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.01D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 Berny optimization. local minimum Step number 25 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00273 0.00334 0.00612 0.00658 0.00843 0.01614 0.01954 0.01964 0.02011 0.02065 0.02154 0.02221 0.02228 0.02235 0.02240 0.02244 0.02248 0.02250 0.02251 0.02253 0.02262 0.02264 0.02270 0.02291 0.02342 0.02431 0.02474 0.02633 0.03039 0.03296 0.03894 0.04273 0.04580 0.04673 0.05559 0.05589 0.05885 0.05924 0.06022 0.06840 0.07238 0.08150 0.10214 0.10611 0.11956 0.12956 0.15087 0.15534 0.15760 0.15965 0.15990 0.15996 0.15999 0.16002 0.16004 0.16005 0.16007 0.16010 0.16038 0.16051 0.16069 0.16151 0.16367 0.16477 0.18798 0.18977 0.21583 0.22010 0.22025 0.22228 0.22630 0.23399 0.23465 0.23491 0.24262 0.24708 0.24931 0.25055 0.25085 0.25649 0.26325 0.27351 0.29144 0.31185 0.31593 0.31733 0.32407 0.33440 0.34122 0.34598 0.34602 0.34628 0.34646 0.34723 0.34801 0.34865 0.35098 0.35394 0.35441 0.35545 0.35564 0.35605 0.35636 0.35661 0.35684 0.35712 0.35723 0.35785 0.35854 0.36013 0.36496 0.38202 0.41095 0.42822 0.43215 0.43587 0.44356 0.47287 0.47530 0.47607 0.47683 0.47792 0.47894 0.49154 0.51030 0.54572 0.57305 0.58992 0.70746 1.01531 2.22178 -1.21814561e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30524 3.31190 2.55832 2.73032 2.29510 2.62187 2.62392 2.86510 2.89225 2.86667 2.86391 2.88618 2.78385 2.04804 2.79318 2.04649 2.06809 2.06892 2.06264 2.06836 2.06939 2.05922 2.51449 2.04907 2.85864 2.06272 2.06173 2.63038 2.64526 2.63440 2.04480 2.63107 2.05062 2.62563 2.63741 2.04915 2.04747 2.63683 2.63200 2.63309 2.04657 2.63485 2.04827 2.63591 2.04817 2.63569 2.04946 2.04674 2.05246 2.08242 2.08816 2.05116 2.02559 2.09728 1.98025 2.13052 1.99284 2.07139 1.99176 2.02231 2.13031 2.00904 2.07759 2.03779 1.98870 1.91850 1.92027 1.96973 1.88353 1.88326 1.88611 1.90921 1.92596 1.96441 1.88276 1.88892 1.89046 2.18985 2.05918 2.03412 2.14830 1.92669 2.20820 1.98481 2.16568 2.13265 1.97001 1.91379 1.81810 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0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00006 0.00004 0.00002 -0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00005 -0.00001 0.00004 0.00006 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00005 -0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 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-0.00000 -0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00003 0.00004 0.00001 -0.00000 -0.00001 -0.00002 3.30522 3.31189 2.55835 2.73037 2.29509 2.62190 2.62398 2.86509 2.89227 2.86667 2.86391 2.88617 2.78387 2.04804 2.79320 2.04648 2.06809 2.06893 2.06264 2.06837 2.06939 2.05922 2.51451 2.04906 2.85862 2.06272 2.06173 2.63038 2.64527 2.63441 2.04480 2.63107 2.05063 2.62563 2.63742 2.04915 2.04748 2.63683 2.63199 2.63309 2.04657 2.63487 2.04827 2.63593 2.04818 2.63569 2.04946 2.04674 2.05249 2.08237 2.08818 2.05117 2.02559 2.09728 1.98023 2.13049 1.99286 2.07140 1.99178 2.02230 2.13026 2.00904 2.07761 2.03781 1.98871 1.91851 1.92029 1.96975 1.88351 1.88324 1.88610 1.90921 1.92597 1.96441 1.88275 1.88890 1.89047 2.18988 2.05915 2.03412 2.14832 1.92667 2.20820 1.98483 2.16568 2.13263 1.97004 1.91377 1.81807 1.93126 1.93055 1.89592 2.12254 2.07376 2.08679 2.08830 2.11283 2.08192 2.09612 2.09162 2.09544 2.11026 2.05440 2.11748 2.10527 2.09201 2.08576 2.07189 2.08826 2.12300 2.13284 2.03787 2.11115 2.07819 2.09979 2.10519 2.08275 2.08112 2.11931 2.10573 2.08102 2.09644 2.10146 2.08502 2.09668 2.08706 2.09829 2.09783 -0.05982 3.07929 -1.37294 0.78880 2.81516 0.80812 -2.38214 0.64470 -2.55183 0.04059 2.61936 -2.47956 0.09921 -2.47957 0.05667 0.01311 2.54934 2.75946 -1.45185 0.65626 1.55568 -2.65563 -0.54752 -0.97994 1.09194 -3.08314 1.55965 -2.65484 -0.54074 2.77724 -1.43725 0.67684 -0.99766 1.07103 -3.09806 2.35947 -0.13830 -0.12193 -2.61970 2.19349 -0.93833 -2.84675 0.30461 -0.37652 2.77485 2.27179 -0.87240 -2.78575 0.35325 -0.27083 2.86818 -0.01012 -3.14083 3.12182 -0.00889 -0.12771 3.02870 -2.27979 0.87663 1.90149 -1.22528 3.13016 0.00583 -0.02636 3.13249 3.12741 -0.01885 0.00033 3.13725 3.12421 0.03306 -0.03434 -3.12548 0.01993 -3.14049 -3.11699 0.00578 -3.10565 0.04515 -0.01294 3.13786 -0.01362 3.11857 -3.13646 -0.00426 3.08828 -0.05778 0.00389 3.14102 -3.08473 0.05491 0.00265 -3.14090 -0.00664 3.13603 3.13944 -0.00108 -0.00655 -3.14011 3.13704 0.00348 0.00281 -3.14069 -3.13986 -0.00018 0.00386 -3.13582 3.13736 -0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001094 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.282092e-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 1.4731 1.0838 1.4781 1.083 1.0944 1.0948 1.0915 1.0945 1.0951 1.0897 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 1.3953 1.3928 1.3934 1.083 1.3943 1.0839 1.3949 1.0838 1.3947 1.0845 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 46 117.5971 119.3138 119.6425 117.5229 116.0576 120.1653 113.4598 122.0697 114.1815 118.6821 114.1195 115.8698 122.0576 115.1095 119.0373 116.7567 113.9441 109.9221 110.0233 112.8571 107.9183 107.903 108.0663 109.3896 110.3493 112.5522 107.8743 108.2272 108.3155 125.4689 117.9823 116.5466 123.0884 110.391 126.5203 113.7212 124.0842 122.192 112.8735 109.6522 104.1695 110.6534 110.6114 108.6283 121.6107 118.8194 119.5645 119.6512 121.0574 119.2841 120.0981 119.841 120.0604 120.9084 117.7093 121.3219 120.6235 119.8635 119.5043 118.7105 119.649 121.6383 122.206 116.7593 120.9584 119.072 120.3103 120.6172 119.3337 119.2388 121.4274 120.6504 119.2318 120.1178 120.4052 119.4625 120.1307 119.5786 120.2249 120.1964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -3.4282 176.4251 -78.6619 45.197 161.3002 46.3275 -136.4634 36.9131 -146.2356 2.3239 150.0786 -142.0691 5.6856 -142.0722 3.2469 0.7494 146.0684 158.1051 -83.1847 37.6001 89.1331 -152.1567 -31.3719 -56.1485 62.5617 -176.6536 89.3652 -152.1073 -30.98 159.128 -82.3446 38.7828 -57.1563 61.3712 -177.5015 135.1824 -7.9247 -6.9912 -150.0983 125.6666 -53.7747 -163.1186 17.44 -21.586 158.9727 130.1768 -49.9762 -159.5975 20.2496 -15.5078 164.3393 -0.5825 -179.9589 178.8661 -0.5104 -7.3255 173.5258 -130.631 50.2203 108.9393 -70.2094 179.3483 0.3356 -1.5092 179.4781 179.1835 -1.0842 0.017 179.7493 179.0026 1.895 -1.967 -179.0746 1.1422 -179.936 -178.5895 0.3324 -177.9403 2.587 -0.7434 179.7839 -0.7793 178.6824 -179.705 -0.2433 176.9437 -3.3104 0.2224 179.9683 -176.7418 3.1459 0.1514 -179.9609 -0.379 179.6836 179.876 -0.0614 -0.3744 -179.9151 179.7404 0.1997 0.1604 -179.9497 -179.9027 -0.0128 0.2209 -179.6691 179.7584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0552185208 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:3.6467,-.2455,-1.9645;4.7327,.5588,.5857;-1.9953,-2.1069,1.0198;-1.4165,-1.8336,-1.1228;-2.541,2.9065,.6927;1.2422,-3.1564,-.0206;1.4405,-1.6885,-.2784;.2678,-2.1475,.5545;2.132,-3.8558,.9766;.8501,-4.0302,-1.1852;2.5237,-.9427,.3803;-1.1068,-2.0067,.0298;3.4998,-.3044,-.2506;-3.3735,-1.9479,.702;-3.7372,-.5347,.3359;-2.9457,.5385,.7191;-4.9126,-.3036,-.3727;-3.3066,1.8271,.3471;-5.2847,.9911,-.6969;-4.4779,2.0666,-.353;-1.1817,2.8497,.545;-.5692,2.17,-.5029;-.4216,3.5548,1.4682;.8135,2.1971,-.6103;.9599,3.579,1.3419;1.5853,2.8971,.3073;1.1926,-1.3692,-1.285;.3519,-1.9952,1.625;1.6577,-4.7744,1.3264;3.083,-4.1277,.5152;2.35,-3.2474,1.8538;1.747,-4.4452,-1.6491;.2351,-4.8688,-.8523;.3026,-3.495,-1.9581;2.5347,-.9086,1.4634;-3.6701,-2.6367,-.0927;-3.9012,-2.2489,1.6079;-2.0408,.3844,1.2941;-5.5349,-1.1375,-.6743;-6.2016,1.1664,-1.2444;-4.7495,3.0775,-.6292;-1.1543,1.6221,-1.2309;-.9122,4.0835,2.2761;1.2871,1.6716,-1.4293;1.548,4.1302,2.0644;2.6631,2.9123,.2148; 0.000000 2.886126 0.000000 6.648493 7.249793 0.000000 5.372785 6.815789 2.236083 0.000000 7.435260 7.643927 5.053618 5.198903 0.000000 4.246589 5.133568 3.558789 3.167531 7.181910 0.000000 3.129306 4.078656 3.696575 2.982699 6.157031 1.503486 0.000000 4.623856 5.221099 2.310780 2.397708 5.783754 1.515914 1.509840 0.000000 4.896776 5.138556 4.482695 4.592198 8.224704 1.508401 2.598126 2.563444 0.000000 4.769948 6.266541 4.081333 3.157008 7.946327 1.507854 2.579655 2.628766 2.519321 0.000000 2.691748 2.678904 4.710078 4.310205 6.369061 2.589034 1.470817 2.563317 2.999123 3.845029 0.000000 5.447456 6.402339 1.333951 1.205989 5.161022 2.615697 2.585492 1.478068 3.847694 3.065984 3.799326 0.000000 1.721182 1.721816 5.920970 5.221939 6.905791 3.644612 2.481329 3.806648 3.998636 4.666462 1.325999 4.918986 0.000000 7.700089 8.485696 1.423271 2.678134 4.925350 4.825638 4.919617 3.649751 5.833101 5.073053 5.990835 2.364989 7.130899 0.000000 7.739388 8.543872 2.444129 3.033217 3.660673 5.638686 5.340156 4.323129 6.774016 5.964548 6.274331 3.029811 7.264352 1.504499 0.000000 7.160730 7.679580 2.826938 3.370057 2.402548 5.633596 5.019249 4.191463 6.719997 6.237566 5.676501 3.214751 6.572245 2.522997 1.387469 0.000000 8.706244 9.731049 3.701539 3.889199 4.130886 6.792894 6.502935 5.576417 8.003999 6.910595 7.501540 4.188888 8.413199 2.495515 1.391736 2.401984 0.000000 7.615020 8.142281 4.200963 4.374176 1.367813 6.757360 5.940180 5.349516 7.891106 7.344006 6.454890 4.431479 7.157341 3.792238 2.400741 1.388929 2.763461 0.000000 9.105302 10.108445 4.833714 4.808635 3.623254 7.762685 7.251457 6.499831 9.016639 7.942784 8.116092 5.193283 8.890684 3.774597 2.406138 2.771438 1.385561 2.387801 0.000000 8.599543 9.380306 5.046391 5.017558 2.355992 7.753033 7.009540 6.411289 8.974015 8.139491 7.656111 5.301232 8.323166 4.295280 2.791086 2.415019 2.409792 1.385443 1.387777 0.000000 6.260349 6.342767 5.045278 4.976904 1.368393 6.501409 5.305582 5.203221 7.492020 7.379385 5.304697 4.884230 5.700675 5.276898 4.246000 2.912664 4.970350 2.366472 4.672389 3.504919 0.000000 5.073959 5.647286 4.758565 4.138916 2.420666 5.646612 4.356301 4.523272 6.767244 6.397088 4.476095 4.244729 4.768961 5.125725 4.249163 3.130946 5.000013 2.886815 4.864487 3.912910 1.391185 0.000000 6.540414 6.026791 5.893345 6.061097 2.348007 7.072791 5.831792 5.816024 7.853591 8.135718 5.485070 5.785171 5.764097 6.291271 5.385069 4.003749 6.200313 3.544706 5.908422 4.688784 1.388198 2.413451 0.000000 3.978356 4.413002 5.391739 4.634895 3.667897 5.402912 3.949839 4.531066 6.394853 6.253938 3.710078 4.665782 3.688198 6.036107 5.391442 4.318577 6.252855 4.246114 6.216965 5.299290 2.396179 1.387189 2.772886 0.000000 5.725182 4.891564 6.416048 6.404490 3.623511 6.877572 5.531939 5.821639 7.535429 8.018609 4.880148 6.098559 4.905850 7.052266 6.324363 4.988621 7.245685 4.718298 7.060401 5.893214 2.398654 2.779740 1.387541 2.396229 0.000000 4.391658 3.930865 6.194131 5.782283 4.144175 6.072033 4.625088 5.219641 6.807935 7.124299 3.953508 5.600990 3.771748 6.943984 6.332997 5.124653 7.275183 5.007719 7.199845 6.155295 2.777588 2.413920 2.409942 1.388343 1.387930 0.000000 2.783387 4.443974 4.002293 2.655074 6.011051 2.189704 1.084679 2.201066 3.489951 2.684772 2.174116 2.724360 2.743481 5.013165 5.256128 4.978057 6.264269 5.755300 6.919010 6.695390 5.175507 4.030129 5.867844 3.649377 5.607083 4.570682 0.000000 5.177068 5.176339 2.426507 3.271657 5.767592 2.202065 2.214079 1.084515 2.655343 3.505270 2.715442 2.161581 4.035575 3.838302 4.529432 4.256101 5.879364 5.443148 6.788276 6.613481 5.195353 4.767168 5.605831 4.773420 5.614397 5.214610 3.093001 0.000000 5.941163 6.200584 4.533619 4.908938 8.776509 2.145973 3.485048 3.070506 1.091440 2.741228 4.040640 4.121093 5.085399 5.804412 6.932603 7.055957 8.126697 8.317636 9.248323 9.341595 8.173124 7.518689 8.585976 7.284631 8.382491 7.739231 4.316331 3.085150 0.000000 4.640955 4.968880 5.488837 5.309609 9.007862 2.149255 3.045928 3.442099 1.091467 2.808363 3.236555 4.721079 3.921492 6.817076 7.710874 7.626294 8.907401 8.735893 9.883848 9.812811 8.177635 7.351001 8.497753 6.813320 8.036440 7.185729 3.797833 3.638455 1.762906 0.000000 5.027174 4.666082 4.569242 5.004582 7.946144 2.179252 2.793545 2.689494 1.089596 3.478268 2.740973 4.100688 3.796299 5.981112 6.835009 6.607965 8.146692 7.747163 9.097269 8.929150 7.166674 6.589764 7.355317 6.170560 6.985278 6.382124 3.836548 2.369150 1.757617 1.761852 0.000000 4.620183 6.240876 5.157055 4.135906 8.827161 2.137247 3.093926 3.510473 2.718388 1.091720 4.121776 4.112077 4.708956 6.163051 7.022045 7.243402 7.945595 8.298559 8.938981 9.101280 8.161351 7.102110 8.855530 6.787596 8.599606 7.600214 3.146683 4.320721 2.994971 2.563163 3.750817 0.000000 5.852459 7.194085 4.013377 3.466072 8.399350 2.153676 3.449175 3.063601 2.822946 1.091946 4.708595 3.281811 5.643922 4.895789 5.997941 6.467231 6.897072 7.669236 8.051749 8.400085 7.970894 7.093226 8.761987 7.093706 8.758121 7.967226 3.653902 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0.2325852 0.1342618 0.0955278 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= 726 726 726 726 726 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 1.13174503e-01 -1.45341044e+00 -1.13900307e+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 0.001239302 0.000537745 -0.014792714 0.010491888 0.007324018 0.008013044 0.001335875 -0.003167558 0.013873597 -0.003555695 0.001678466 -0.015192594 -0.005376929 0.010391220 0.004813358 0.001947476 -0.006588166 -0.001226005 0.004421244 0.006364662 -0.004594823 -0.006126270 0.002977176 0.006532860 0.002241125 -0.002128795 0.003698442 -0.001203629 -0.001920016 -0.003767692 -0.003555296 -0.000393289 0.003306435 0.011993885 -0.001528809 0.003345614 -0.006084083 -0.002916291 0.003150210 -0.012076091 -0.001454789 -0.001253750 -0.000634776 -0.001106632 0.000678716 0.003727261 -0.000975518 0.003627691 -0.003142192 -0.003812169 -0.001337189 -0.004466402 -0.005752847 -0.003174888 -0.004494731 0.000949041 -0.002474016 -0.002552050 0.004468787 -0.001256937 0.007722731 -0.000493413 0.000184254 -0.002033737 -0.002645010 -0.004410195 -0.001362548 0.003146986 0.003771472 0.002340112 -0.002395288 -0.004045134 0.002809642 0.002355850 0.003481972 0.005208447 -0.000014983 -0.000761102 -0.000575578 -0.000368947 0.000505116 -0.001493101 -0.000298872 -0.000792313 -0.001211360 -0.001902482 0.000215343 0.001846618 -0.000496459 -0.001436078 0.000254305 0.001150000 0.000926106 0.002088692 -0.000579749 -0.000339819 -0.001285487 -0.001497100 0.001151010 -0.001605896 0.001756766 -0.000064736 0.000383723 -0.000195750 0.000321349 0.002237469 0.000051643 -0.000978154 0.000605215 -0.000330867 0.001442964 0.000417002 -0.000418314 -0.001052243 -0.000455278 -0.000981746 -0.000461124 -0.001268311 0.000355128 -0.000908231 0.001032658 0.001107314 0.000198430 -0.001252060 0.000154802 0.000744456 -0.001518108 -0.000201910 0.000245845 0.000711114 -0.000897904 -0.000829896 0.000954519 0.000811163 0.001018716 0.001319307 -0.000117093 -0.000097368 0.015192594 0.003936779 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.71369825531 -1958.71370503110 -0.000006775789 -1958.71370500441 0.000000026686 -1958.71370511607 -0.000000111655 -1958.71370511790 -0.000000001836 -1958.71370511837 -0.000000000470 -1958.71370511881 -0.000000000440 -1958.71370511868 0.000000000134 -1958.71370511877 -0.000000000085 -1958.71370511861 0.000000000160 -1958.71370512 10 1.952063113991e+03 -9.862025355419e+03 3.322838025942e+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) PT320181.600S 2023-05-12T02:21:33.000 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 0.171914 0.375753 0.076776 -0.266348 -0.002751 0.339341 0.337912 0.074267 -0.494084 -0.581188 -0.707700 -0.878555 -0.378960 -0.066070 0.562536 0.679789 -0.495205 -0.896306 -0.203024 -0.174501 -0.743784 0.265555 -0.082901 0.441054 -0.378525 -0.364018 0.186369 0.190431 0.164088 0.160408 0.150962 0.159360 0.160533 0.162085 0.191183 0.202551 0.212829 0.167722 0.151116 0.161649 0.157310 0.175230 0.156432 0.157546 0.160373 0.160846 -0.00000 -101.57262 -101.57133 -19.17728 -19.16815 -19.12195 -10.31417 -10.28735 -10.24156 -10.24050 -10.23538 -10.20780 -10.20096 -10.19908 -10.19609 -10.19495 -10.18145 -10.17824 -10.17821 -10.17756 -10.17619 -10.17617 -10.17554 -10.17553 -10.17129 -10.16206 -10.15857 -9.48721 -9.48582 -7.25198 -7.25068 -7.24190 -7.24162 -7.24041 -7.24026 -1.11751 -1.08483 -1.03216 -0.92342 -0.89292 -0.87229 -0.85739 -0.84331 -0.79179 -0.77309 -0.76564 -0.75354 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64036 -0.61868 -0.60958 -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 -0.46958 -0.45245 -0.44661 -0.44203 -0.43742 -0.43593 -0.42812 -0.41978 -0.41133 -0.41060 -0.40404 -0.40302 -0.39894 -0.38667 -0.37999 -0.37928 -0.37391 -0.36685 -0.36090 -0.35970 -0.35445 -0.34809 -0.34621 -0.33762 -0.33186 -0.32379 -0.32151 -0.31967 -0.29997 -0.28885 -0.26697 -0.25978 -0.25516 -0.24652 -0.22955 -0.02920 -0.02701 -0.02244 -0.01878 -0.01090 -0.00822 -0.00449 0.00360 0.01321 0.01473 0.01775 0.02071 0.02719 0.02996 0.03765 0.03852 0.04133 0.04442 0.04632 0.05105 0.05405 0.05937 0.06057 0.06553 0.06749 0.06871 0.07173 0.07595 0.08257 0.08433 0.08775 0.08993 0.09244 0.09742 0.10157 0.10343 0.10459 0.11024 0.11300 0.11338 0.11818 0.11980 0.12325 0.12507 0.12666 0.12912 0.13133 0.13219 0.13463 0.13725 0.14004 0.14514 0.14608 0.14954 0.15071 0.15357 0.15559 0.16001 0.16021 0.16284 0.16564 0.16754 0.17100 0.17372 0.17631 0.17713 0.18306 0.18533 0.18959 0.19283 0.19368 0.19736 0.19782 0.20167 0.20413 0.20585 0.20693 0.20932 0.21318 0.21566 0.21860 0.22006 0.22129 0.22348 0.22764 0.22974 0.23000 0.23435 0.23568 0.23704 0.23820 0.23930 0.24412 0.24560 0.24699 0.24934 0.25225 0.25680 0.25925 0.26022 0.26155 0.26476 0.26684 0.26820 0.27085 0.27548 0.27846 0.27882 0.28058 0.28326 0.28467 0.29013 0.29046 0.29237 0.29767 0.29878 0.30091 0.30389 0.30647 0.30930 0.31309 0.31492 0.31935 0.32321 0.32630 0.33009 0.33167 0.33474 0.33996 0.34253 0.34620 0.35357 0.35668 0.35852 0.36428 0.36556 0.36875 0.37093 0.37370 0.38254 0.38454 0.38609 0.39037 0.39272 0.39933 0.40486 0.40901 0.41336 0.42073 0.42322 0.44121 0.44804 0.45114 0.46079 0.46460 0.47118 0.47318 0.47905 0.48319 0.48886 0.49519 0.49934 0.50843 0.51233 0.51764 0.52204 0.52311 0.53372 0.53596 0.54407 0.54987 0.55309 0.55598 0.56214 0.57088 0.57473 0.57832 0.58171 0.58256 0.58836 0.59785 0.59863 0.60217 0.60671 0.61217 0.61931 0.62252 0.62787 0.63056 0.63960 0.64235 0.64958 0.65454 0.65588 0.66287 0.66415 0.67263 0.67289 0.67833 0.68458 0.68653 0.69424 0.69564 0.69703 0.70269 0.70456 0.70733 0.71120 0.71657 0.71936 0.72294 0.72531 0.72947 0.73181 0.74015 0.74790 0.74852 0.75354 0.75572 0.75870 0.76332 0.76610 0.77082 0.77299 0.78172 0.78447 0.78812 0.79164 0.79837 0.80621 0.80955 0.81585 0.81910 0.82527 0.82825 0.83358 0.84261 0.84612 0.85049 0.85648 0.86173 0.86486 0.87335 0.88067 0.88896 0.89485 0.89550 0.90563 0.90656 0.91024 0.92462 0.92977 0.93778 0.93944 0.94424 0.95091 0.96268 0.96351 0.96668 0.97410 0.98414 0.98554 0.99474 0.99608 1.01680 1.01971 1.02467 1.03279 1.03674 1.04204 1.04558 1.05449 1.05539 1.06955 1.08328 1.08447 1.08669 1.09256 1.10169 1.10726 1.10907 1.12152 1.13180 1.13430 1.14970 1.15100 1.15456 1.16783 1.18300 1.18839 1.20401 1.21364 1.21609 1.23189 1.23824 1.26050 1.28193 1.28549 1.30747 1.30878 1.31529 1.31701 1.33324 1.34465 1.35256 1.35674 1.37029 1.37883 1.39897 1.41464 1.42262 1.42280 1.43910 1.44665 1.46412 1.47127 1.47871 1.48296 1.48563 1.49961 1.50920 1.52046 1.52495 1.52522 1.53641 1.54431 1.54805 1.55646 1.56409 1.56793 1.57218 1.58664 1.58889 1.59111 1.59878 1.60244 1.61365 1.61651 1.62763 1.64157 1.64645 1.64807 1.66405 1.66783 1.67276 1.67693 1.67856 1.68828 1.69152 1.70027 1.70648 1.71229 1.72500 1.72699 1.73734 1.73987 1.74791 1.75749 1.76320 1.76626 1.77204 1.77605 1.79467 1.80059 1.80998 1.81556 1.82021 1.83467 1.84424 1.85570 1.86333 1.86812 1.88096 1.88674 1.90043 1.91239 1.91410 1.91734 1.92453 1.93187 1.93651 1.94246 1.94662 1.95715 1.96168 1.97121 1.97739 1.98682 1.99109 1.99626 2.00492 2.01098 2.01945 2.02215 2.02751 2.03411 2.04053 2.04627 2.05529 2.07724 2.08241 2.09519 2.09711 2.10431 2.11750 2.13055 2.14270 2.16048 2.16359 2.17677 2.19476 2.20400 2.23811 2.24022 2.24468 2.26156 2.27325 2.28361 2.28483 2.30383 2.31611 2.32930 2.34320 2.34733 2.35192 2.35976 2.36837 2.39067 2.40531 2.41306 2.41884 2.42797 2.44479 2.45708 2.47140 2.48242 2.49108 2.49708 2.50944 2.51837 2.52491 2.53030 2.53946 2.54897 2.55356 2.56556 2.57944 2.61568 2.62085 2.62640 2.63691 2.64589 2.65665 2.66643 2.66943 2.67181 2.67897 2.68224 2.71076 2.71792 2.72271 2.72713 2.73801 2.74365 2.75081 2.75906 2.76455 2.77347 2.77566 2.78279 2.79065 2.80728 2.80881 2.80958 2.81608 2.82039 2.83692 2.84232 2.84704 2.85091 2.86688 2.86878 2.87683 2.88925 2.89054 2.90366 2.92135 2.92562 2.94020 2.94165 2.95142 2.95753 2.97477 2.98356 2.99550 3.00951 3.01535 3.03165 3.05997 3.06670 3.07649 3.09429 3.10881 3.11798 3.11882 3.12218 3.15643 3.15845 3.17480 3.18287 3.19393 3.20611 3.21722 3.23127 3.25423 3.28017 3.28421 3.30839 3.35646 3.37270 3.38312 3.38670 3.40232 3.41960 3.46171 3.48051 3.53303 3.55077 3.56269 3.58385 3.61319 3.62428 3.64512 3.65478 3.66515 3.69650 3.70826 3.73646 3.79019 3.80428 3.82838 3.84066 3.84831 3.85865 3.94921 3.99772 4.00889 4.04119 4.04555 4.11052 4.13626 4.14465 4.16321 4.18070 4.18844 4.22734 4.24742 4.31254 4.32045 4.53714 4.55605 4.84659 4.85573 5.10587 5.13896 5.16208 5.28807 5.42062 5.44172 5.67126 5.87847 5.89995 9.78762 9.80912 23.54105 23.59734 23.63077 23.80138 23.84167 23.87574 23.88850 23.95129 23.96577 23.96909 23.97326 23.98181 23.99473 24.01032 24.07894 24.08137 24.09781 24.10639 24.19103 24.19450 24.20114 25.93699 25.98098 26.00320 26.11539 26.61586 26.71837 49.93418 49.98683 50.03072 215.78396 215.80798 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 0.067667 0.231656 0.055053 -0.269055 -0.024558 0.469799 0.644248 -0.081698 -0.511300 -0.563796 -1.336532 -0.862010 0.199407 -0.052686 0.429683 0.707971 -0.352809 -0.928748 -0.165626 -0.226455 -0.702461 0.344158 -0.106431 0.010608 -0.500491 0.080756 0.187168 0.196053 0.166546 0.161618 0.150381 0.161186 0.160146 0.161184 0.198721 0.214728 0.214348 0.176362 0.155225 0.164408 0.159724 0.175331 0.158871 0.169369 0.163102 0.149179 -0.00000 1.60965916e-01 -1.60995070e+00 -9.30177822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4091 -4.0921 -2.3643 4.7437 -160.5023 -161.2933 -166.7842 -2.3358 6.0713 3.1554 2.3576 1.5666 -3.9243 -2.3358 6.0713 3.1554 105.8138 -64.6776 -6.7175 -15.0066 -58.8210 22.4741 -23.9545 8.9507 -27.2418 8.2715 -8572.3638 -5052.7102 -990.2742 -103.7995 214.0460 -130.8322 -73.0653 -32.2367 -4.1590 -2182.8207 -1668.4030 -1012.7486 31.8709 12.6307 -7.9255 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1.757E-9 8.006E-6 2.3604476,0.9498519,-3.3102995,1.2620837,4.0991712,-2.8728078 C01 [X(C21H20Cl2O3)] -0.4435917 -1.6106993 0.831839 -0.000005094 -0.000002466 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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:3.6139,.0861,-1.6502;4.5327,.7866,1.0446;-2.0698,-2.1718,.9085;-1.3151,-1.9258,-1.2064;-2.4631,2.8614,.7904;1.299,-3.1827,.087;1.4659,-1.6915,-.1304;.2371,-2.2133,.6114;2.1366,-3.886,1.1383;1.0131,-4.0401,-1.1295;2.4584,-.8986,.6155;-1.0916,-2.0867,-.0235;3.3915,-.121,.0723;-3.4331,-1.9881,.4666;-3.7943,-.5333,.2632;-2.9284,.492,.6325;-5.0391,-.2187,-.2946;-3.2971,1.8185,.4138;-5.4059,1.1118,-.4779;-4.5326,2.1441,-.132;-1.1119,2.7984,.477;-.6512,2.2521,-.7214;-.2291,3.3706,1.3898;.7143,2.2802,-.9976;1.1337,3.3986,1.0964;1.6107,2.8526,-.0951;1.2658,-1.3656,-1.1445;.2247,-2.0828,1.6864;1.6501,-4.8187,1.44;3.1202,-4.1366,.728;2.2876,-3.2812,2.0343;1.9584,-4.3708,-1.5713;.4463,-4.9319,-.8421;.4481,-3.5067,-1.8933;2.4421,-.9517,1.6984;-3.6024,-2.5584,-.4485;-4.034,-2.4249,1.2657;-1.964,.2765,1.0734;-5.716,-1.0145,-.5878;-6.3715,1.3512,-.9093;-4.7926,3.1845,-.2871;-1.3469,1.8093,-1.4235;-.6173,3.7863,2.3125;1.0756,1.8519,-1.9254;1.8231,3.8424,1.8063;2.6706,2.8714,-.3171; Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Permethrin CONF7 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:3.6139,.0861,-1.6502;4.5327,.7866,1.0446;-2.0698,-2.1718,.9085;-1.3151,-1.9258,-1.2064;-2.4631,2.8614,.7904;1.299,-3.1827,.087;1.4659,-1.6915,-.1304;.2371,-2.2133,.6114;2.1366,-3.886,1.1383;1.0131,-4.0401,-1.1295;2.4584,-.8986,.6155;-1.0916,-2.0867,-.0235;3.3915,-.121,.0723;-3.4331,-1.9881,.4666;-3.7943,-.5333,.2632;-2.9284,.492,.6325;-5.0391,-.2187,-.2946;-3.2971,1.8185,.4138;-5.4059,1.1118,-.4779;-4.5326,2.1441,-.132;-1.1119,2.7984,.477;-.6512,2.2521,-.7214;-.2291,3.3706,1.3898;.7143,2.2802,-.9976;1.1337,3.3986,1.0964;1.6107,2.8526,-.0951;1.2658,-1.3656,-1.1445;.2247,-2.0828,1.6864;1.6501,-4.8187,1.44;3.1202,-4.1366,.728;2.2876,-3.2812,2.0343;1.9584,-4.3708,-1.5713;.4463,-4.9319,-.8421;.4481,-3.5067,-1.8933;2.4421,-.9517,1.6984;-3.6024,-2.5584,-.4485;-4.034,-2.4249,1.2657;-1.964,.2765,1.0734;-5.716,-1.0145,-.5878;-6.3715,1.3512,-.9093;-4.7926,3.1845,-.2871;-1.3469,1.8093,-1.4235;-.6173,3.7863,2.3125;1.0756,1.8519,-1.9254;1.8231,3.8424,1.8063;2.6706,2.8714,-.3171; Optimization Permethrin CONF7 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/CONF7/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 1.4731 1.0838 1.4781 1.083 1.0944 1.0948 1.0915 1.0945 1.0951 1.0897 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 1.3953 1.3928 1.3934 1.083 1.3943 1.0839 1.3949 1.0838 1.3947 1.0845 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 46 117.5971 119.3138 119.6425 117.5229 116.0576 120.1653 113.4598 122.0697 114.1815 118.6821 114.1195 115.8698 122.0576 115.1095 119.0373 116.7567 113.9441 109.9221 110.0233 112.8571 107.9183 107.903 108.0663 109.3896 110.3493 112.5522 107.8743 108.2272 108.3155 125.4689 117.9823 116.5466 123.0884 110.391 126.5203 113.7212 124.0842 122.192 112.8735 109.6522 104.1695 110.6534 110.6114 108.6283 121.6107 118.8194 119.5645 119.6512 121.0574 119.2841 120.0981 119.841 120.0604 120.9084 117.7093 121.3219 120.6235 119.8635 119.5043 118.7105 119.649 121.6383 122.206 116.7593 120.9584 119.072 120.3103 120.6172 119.3337 119.2388 121.4274 120.6504 119.2318 120.1178 120.4052 119.4625 120.1307 119.5786 120.2249 120.1964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -3.4282 176.4251 -78.6619 45.197 161.3002 46.3275 -136.4634 36.9131 -146.2356 2.3239 150.0786 -142.0691 5.6856 -142.0722 3.2469 0.7494 146.0684 158.1051 -83.1847 37.6001 89.1331 -152.1567 -31.3719 -56.1485 62.5617 -176.6536 89.3652 -152.1073 -30.98 159.128 -82.3446 38.7828 -57.1563 61.3712 -177.5015 135.1824 -7.9247 -6.9912 -150.0983 125.6666 -53.7747 -163.1186 17.44 -21.586 158.9727 130.1768 -49.9762 -159.5975 20.2496 -15.5078 164.3393 -0.5825 -179.9589 178.8661 -0.5104 -7.3255 173.5258 -130.631 50.2203 108.9393 -70.2094 179.3483 0.3356 -1.5092 179.4781 179.1835 -1.0842 0.017 179.7493 179.0026 1.895 -1.967 -179.0746 1.1422 -179.936 -178.5895 0.3324 -177.9403 2.587 -0.7434 179.7839 -0.7793 178.6824 -179.705 -0.2433 176.9437 -3.3104 0.2224 179.9683 -176.7418 3.1459 0.1514 -179.9609 -0.379 179.6836 179.876 -0.0614 -0.3744 -179.9151 179.7404 0.1997 0.1604 -179.9497 -179.9027 -0.0128 0.2209 -179.6691 179.7584 -0.1315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00169 0.00211 0.00237 0.00350 0.00534 0.01427 0.01588 0.01727 0.01743 0.01745 0.01788 0.01823 0.01883 0.01921 0.01993 0.02036 0.02099 0.02203 0.02257 0.02314 0.02317 0.02455 0.02590 0.02712 0.02726 0.02776 0.02876 0.02931 0.02995 0.03091 0.03161 0.03274 0.03931 0.04384 0.04439 0.04573 0.04681 0.05373 0.05738 0.06398 0.06415 0.06704 0.07804 0.08985 0.09821 0.10109 0.10674 0.10692 0.11152 0.11439 0.11668 0.11841 0.12033 0.12136 0.12144 0.12327 0.12392 0.12565 0.12666 0.12726 0.13878 0.14241 0.14871 0.15669 0.15849 0.16046 0.17257 0.18075 0.18214 0.18585 0.18738 0.19112 0.19272 0.19424 0.19439 0.20130 0.20942 0.21652 0.21877 0.22416 0.22755 0.24407 0.25588 0.26334 0.26844 0.28577 0.29727 0.29948 0.30180 0.31656 0.31894 0.32345 0.32855 0.32963 0.33169 0.33338 0.33504 0.33625 0.33838 0.34355 0.34704 0.34986 0.35088 0.35392 0.35484 0.35538 0.35607 0.35699 0.35755 0.35864 0.35901 0.35982 0.36029 0.36222 0.36724 0.38156 0.39496 0.40217 0.41479 0.43073 0.44631 0.46231 0.46410 0.46582 0.47041 0.49937 0.50748 0.55082 0.62442 0.81193 2.15224 Angle between quadratic step and forces= 81.15 degrees. 1 2 0.00072890 0.00000074 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 3.30524 3.31190 2.55832 2.73032 2.29510 2.62187 2.62392 2.86510 2.89225 2.86667 2.86391 2.88618 2.78385 2.04804 2.79318 2.04649 2.06809 2.06892 2.06264 2.06836 2.06939 2.05922 2.51449 2.04907 2.85864 2.06272 2.06173 2.63038 2.64526 2.63440 2.04480 2.63107 2.05062 2.62563 2.63741 2.04915 2.04747 2.63683 2.63200 2.63309 2.04657 2.63485 2.04827 2.63591 2.04817 2.63569 2.04946 2.04674 2.05246 2.08242 2.08816 2.05116 2.02559 2.09728 1.98025 2.13052 1.99284 2.07139 1.99176 2.02231 2.13031 2.00904 2.07759 2.03779 1.98870 1.91850 1.92027 1.96973 1.88353 1.88326 1.88611 1.90921 1.92596 1.96441 1.88276 1.88892 1.89046 2.18985 2.05918 2.03412 2.14830 1.92669 2.20820 1.98481 2.16568 2.13265 1.97001 1.91379 1.81810 1.93127 1.93053 1.89592 2.12251 2.07379 2.08679 2.08831 2.11285 2.08190 2.09611 2.09162 2.09545 2.11025 2.05441 2.11747 2.10528 2.09201 2.08574 2.07189 2.08827 2.12299 2.13290 2.03783 2.11112 2.07820 2.09981 2.10517 2.08277 2.08111 2.11931 2.10575 2.08099 2.09645 2.10147 2.08501 2.09668 2.08704 2.09832 2.09782 -0.05983 3.07920 -1.37291 0.78884 2.81522 0.80857 -2.38174 0.64426 -2.55229 0.04056 2.61937 -2.47957 0.09923 -2.47963 0.05667 0.01308 2.54938 2.75945 -1.45185 0.65624 1.55567 -2.65564 -0.54754 -0.97998 1.09191 -3.08319 1.55972 -2.65477 -0.54070 2.77731 -1.43718 0.67689 -0.99757 1.07113 -3.09799 2.35938 -0.13831 -0.12202 -2.61971 2.19330 -0.93855 -2.84696 0.30439 -0.37675 2.77460 2.27201 -0.87225 -2.78550 0.35342 -0.27066 2.86826 -0.01017 -3.14088 3.12180 -0.00891 -0.12785 3.02860 -2.27994 0.87651 1.90135 -1.22538 3.13022 0.00586 -0.02634 3.13248 3.12734 -0.01892 0.00030 3.13722 3.12419 0.03307 -0.03433 -3.12544 0.01994 -3.14048 -3.11697 0.00580 -3.10564 0.04515 -0.01297 3.13782 -0.01360 3.11860 -3.13644 -0.00425 3.08825 -0.05778 0.00388 3.14104 -3.08473 0.05491 0.00264 -3.14091 -0.00661 3.13607 3.13943 -0.00107 -0.00654 -3.14011 3.13706 0.00349 0.00280 -3.14072 -3.13989 -0.00022 0.00385 -3.13582 3.13738 -0.00229 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-2.78635 0.35266 -0.27125 2.86776 -0.01011 -3.14082 3.12184 -0.00887 -0.12704 3.02929 -2.27909 0.87723 1.90222 -1.22464 3.13003 0.00566 -0.02640 3.13242 3.12755 -0.01871 0.00038 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 3.08832 -0.05775 0.00393 3.14105 -3.08475 0.05489 0.00263 -3.14092 -0.00667 3.13599 3.13942 -0.00111 -0.00656 -3.14012 3.13703 0.00347 0.00281 -3.14069 -3.13985 -0.00017 0.00388 -3.13580 3.13738 -0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002434 0.000729 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.105135e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2628.4685525758 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 -0.0556640799 PCM SMD-Coulomb. 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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:-3.6279,.6427,1.723;-4.3718,1.6596,-.9246;1.5969,-2.4316,-.9602;.87,-2.185,1.1643;2.8776,2.4339,-.5263;-1.9087,-2.8738,-.2107;-1.8105,-1.393,.0993;-.6844,-2.0791,-.6712;-2.844,-3.3507,-1.3057;-1.796,-3.8414,.9502;-2.6361,-.3915,-.5976;.6371,-2.2307,-.0268;-3.4232,.5052,-.0086;2.9651,-2.5215,-.5049;3.5766,-1.1696,-.21;2.9118,.0143,-.5161;4.85,-1.1169,.369;3.5077,1.2379,-.214;5.4452,.1131,.6361;4.7741,1.3039,.3537;1.5327,2.5938,-.2202;.9663,2.0661,.9406;.7779,3.3691,-1.0972;-.3759,2.3203,1.2152;-.562,3.6217,-.8055;-1.1442,3.0976,.3484;-1.5691,-1.1708,1.1322;-.6348,-1.8873,-1.7359;-2.5272,-4.335,-1.6643;-3.8618,-3.4465,-.914;-2.8732,-2.675,-2.1624;-2.7907,-4.0246,1.3685;-1.3931,-4.8007,.6087;-1.1552,-3.4651,1.7472;-2.6152,-.3803,-1.6816;3.0181,-3.1678,.3731;3.4892,-3.0086,-1.3285;1.9304,.0017,-.9717;5.3706,-2.0371,.6132;6.4322,.1496,1.0837;5.2129,2.2696,.5742;1.5628,1.4642,1.615;1.2459,3.7646,-1.9913;-.8198,1.9073,2.1135;-1.152,4.224,-1.4877;-2.1867,3.2915,.569; 0.2325852 0.1342618 0.0955278 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= 719 718 718 718 719 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71370511871 -1958.71370512 1 1.952063113782e+03 -9.862025355694e+03 3.322838026426e+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. 129 vectors produced by pass 5 Test12= 6.18D-14 1.00D-09 XBig12= 8.48D-09 7.46D-06. 51 vectors produced by pass 6 Test12= 6.18D-14 1.00D-09 XBig12= 1.39D-11 2.88D-07. 3 vectors produced by pass 7 Test12= 6.18D-14 1.00D-09 XBig12= 1.90D-14 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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. 432.858 -51.781 385.088 10.644 -16.320 318.058 459.041 -53.642 420.240 8.879 -21.051 386.551 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT161441.300S 2023-05-12T08:03:05.000 -101.57262 -101.57133 -19.17728 -19.16815 -19.12195 -10.31417 -10.28735 -10.24156 -10.24050 -10.23538 -10.20780 -10.20096 -10.19908 -10.19609 -10.19495 -10.18145 -10.17824 -10.17821 -10.17756 -10.17619 -10.17617 -10.17554 -10.17553 -10.17129 -10.16206 -10.15857 -9.48721 -9.48582 -7.25198 -7.25068 -7.24190 -7.24162 -7.24041 -7.24026 -1.11751 -1.08483 -1.03216 -0.92342 -0.89292 -0.87229 -0.85739 -0.84331 -0.79179 -0.77309 -0.76564 -0.75354 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64036 -0.61868 -0.60958 -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 -0.46958 -0.45245 -0.44661 -0.44203 -0.43742 -0.43593 -0.42812 -0.41978 -0.41133 -0.41060 -0.40404 -0.40302 -0.39894 -0.38667 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26.00320 26.11539 26.61586 26.71837 49.93418 49.98683 50.03072 215.78396 215.80798 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 0.067667 0.231656 0.055053 -0.269055 -0.024558 0.469799 0.644248 -0.081698 -0.511300 -0.563796 -1.336532 -0.862010 0.199407 -0.052686 0.429683 0.707971 -0.352809 -0.928748 -0.165626 -0.226455 -0.702461 0.344158 -0.106431 0.010608 -0.500491 0.080756 0.187168 0.196053 0.166547 0.161618 0.150381 0.161186 0.160146 0.161184 0.198721 0.214728 0.214348 0.176362 0.155225 0.164408 0.159724 0.175331 0.158871 0.169369 0.163102 0.149179 -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 0.067667 0.231656 0.055053 -0.269055 -0.024558 0.469799 0.831416 0.114355 -0.032755 -0.081280 -1.137811 -0.862010 0.199407 0.376390 0.429683 0.884333 -0.197584 -0.928748 -0.001218 -0.066731 -0.702461 0.519489 0.052440 0.179978 -0.337389 0.229935 -0.00000 1.60965919e-01 -1.60995064e+00 -9.30177922e-01 4.32857667e+02 -5.17807546e+01 3.85087549e+02 1.06439563e+01 -1.63200582e+01 3.18058168e+02 -5.0565 -0.0022 -0.0016 -0.0009 2.8153 6.1661 16.5314 21.2528 26.6027 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 15.7160 20.6873 26.4461 37.7021 40.1908 47.8605 66.5920 75.3080 81.1873 88.5987 137.6376 153.4518 175.5954 184.9561 202.8851 207.1566 231.0442 232.3105 244.3016 265.4532 286.4341 317.6583 320.5507 327.1687 357.5651 381.3733 397.7699 410.2520 421.9662 446.1150 451.1672 470.2217 495.1993 505.9618 541.8540 546.5028 583.0762 606.5984 626.4382 637.4855 642.0460 665.2856 703.2434 707.6768 729.0875 737.8766 764.6898 780.0421 802.4597 829.6335 838.9805 842.9818 857.1671 888.3219 894.1542 916.6659 923.9659 925.0204 948.8696 978.8719 984.0607 986.5851 992.0092 995.0600 1009.9564 1013.4542 1014.3925 1014.5415 1030.1495 1043.2562 1055.9782 1074.6794 1101.3293 1101.9354 1112.0498 1131.6807 1165.4975 1172.9471 1176.7314 1178.7505 1185.4648 1190.7858 1219.5742 1252.3322 1254.4598 1304.1261 1308.5637 1309.7262 1315.3399 1328.6876 1348.3576 1352.9078 1379.3982 1400.0235 1415.9876 1425.7879 1453.5743 1467.8822 1475.7051 1476.5717 1481.9835 1482.2425 1493.7379 1502.3973 1512.2774 1518.2610 1620.5641 1625.1292 1638.5021 1644.9338 1673.5989 1727.7364 3021.0278 3025.0417 3068.4899 3075.6658 3080.2838 3108.9037 3114.8018 3126.7269 3163.8182 3164.1185 3169.6515 3174.8793 3177.6105 3179.9694 3182.3834 3188.5440 3194.4388 3195.8265 3200.0627 3202.5228 5.8344 6.0699 5.1239 5.7992 5.5707 6.8910 6.9716 7.1535 6.7795 6.2035 3.5602 3.4360 4.4847 2.1541 4.5813 1.4641 3.8495 3.9712 1.9072 3.8762 4.7781 3.1847 5.0699 6.1399 3.7840 6.0119 3.0134 4.3594 2.9735 3.5810 3.1531 4.8299 3.3429 4.2046 3.8519 3.4314 7.7637 5.8036 5.8601 6.5532 5.2961 4.1633 2.3728 2.3312 3.7544 3.7279 4.3783 1.6844 1.7662 5.6823 1.6224 2.6671 4.7085 1.4167 1.5410 1.4639 1.5054 3.2840 3.5098 3.8347 1.4528 1.3612 1.3271 1.5612 1.2840 1.7954 5.0243 5.1577 2.1222 2.0856 2.0402 1.6380 1.5190 1.5681 1.9355 1.8475 2.1452 1.8779 3.0007 1.1375 1.1902 1.2117 3.3597 2.2319 4.0157 1.8127 1.3841 1.3513 1.9887 2.5224 1.8309 2.0911 1.3773 1.5200 1.3244 1.2362 1.9342 2.5262 1.0890 1.0732 2.0898 1.1048 1.0472 1.1878 2.2146 2.4043 5.9466 5.8669 6.2069 5.8213 7.6838 11.2020 1.0385 1.0383 1.0584 1.1020 1.1018 1.1003 1.1081 1.0982 1.0883 1.0894 1.0872 1.0886 1.0888 1.0924 1.0884 1.0929 1.0939 1.0959 1.0976 1.0906 0.0008 0.0015 0.0021 0.0049 0.0053 0.0093 0.0182 0.0239 0.0263 0.0287 0.0397 0.0477 0.0815 0.0434 0.1111 0.0370 0.1211 0.1263 0.0671 0.1609 0.2310 0.1893 0.3069 0.3872 0.2850 0.5152 0.2809 0.4323 0.3119 0.4199 0.3782 0.6292 0.4830 0.6342 0.6663 0.6038 1.5551 1.2582 1.3549 1.5691 1.2863 1.0857 0.6914 0.6878 1.1759 1.1959 1.5084 0.6039 0.6701 2.3044 0.6728 1.1167 2.0383 0.6587 0.7259 0.7248 0.7572 1.6556 1.8618 2.1649 0.8289 0.7806 0.7695 0.9108 0.7717 1.0865 3.0460 3.1279 1.3269 1.3374 1.3404 1.1146 1.0855 1.1219 1.4102 1.3940 1.7168 1.5222 2.4481 0.9312 0.9855 1.0123 2.9442 2.0623 3.7232 1.8164 1.3964 1.3657 2.0272 2.6236 1.9612 2.2551 1.5440 1.7554 1.5646 1.4806 2.4079 3.2070 1.3973 1.3786 2.7043 1.4302 1.3766 1.5797 2.9841 3.2654 9.2014 9.1292 9.8179 9.2804 12.6803 19.7015 5.5842 5.5980 5.8716 6.1422 6.1595 6.2659 6.3339 6.3260 6.4184 6.4263 6.4354 6.4652 6.4775 6.5082 6.4946 6.5463 6.5771 6.5943 6.6223 6.5902 0.0407 0.7865 0.3063 0.7265 0.2960 3.3747 0.4573 1.0112 1.2207 0.4777 1.8159 2.0276 0.9794 0.1994 2.5629 0.8740 1.0429 1.4786 0.7164 1.8444 4.7029 24.7043 0.2713 7.4262 9.5360 8.7540 2.6300 3.5894 0.4005 6.0188 14.6994 13.1245 23.5386 6.9966 5.5799 23.0215 0.8119 4.8220 1.1036 19.6538 13.7673 2.5529 50.0171 46.7889 8.9848 1.6649 30.6284 172.7577 42.2289 79.7783 24.0624 36.6055 146.6983 17.7245 64.3489 12.5939 9.6389 35.0454 19.2815 42.5778 13.9923 0.2183 0.2713 16.2514 1.3229 33.3706 1.7078 9.4437 6.9762 18.2085 9.4234 42.9129 21.8146 15.0754 44.7394 256.8496 72.0751 16.4215 428.2061 17.2641 24.9665 120.2301 398.7113 165.4865 250.1932 15.4793 12.1533 30.4313 43.6463 18.5956 5.1840 1.9712 87.6501 61.3058 16.1293 11.1841 88.6967 38.1538 35.8014 26.4074 11.7041 9.2076 20.2676 3.3997 203.6631 23.2381 206.0425 20.1817 3.9974 64.1149 16.1747 447.6384 22.3799 74.0024 26.9693 15.7402 61.0446 31.6855 5.1801 14.7085 5.0980 0.3042 6.3847 3.4125 5.5821 18.3023 6.1318 12.8422 11.4873 5.7718 3.2957 2.2222 0.01 -0.05 0.08 -0.08 -0.04 0.11 -0.01 0.03 -0.08 0.04 0.01 -0.06 0.06 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 -0.00 0.03 -0.03 -0.00 0.01 0.01 0.05 -0.01 -0.03 -0.03 -0.00 0.04 0.01 0.02 -0.06 -0.03 -0.03 0.07 -0.00 0.01 -0.10 -0.01 -0.01 0.00 0.04 0.00 -0.06 -0.08 -0.04 0.15 0.02 -0.01 0.03 -0.09 -0.05 0.23 -0.05 -0.03 0.17 0.05 0.03 -0.07 -0.03 -0.01 -0.12 0.11 0.09 -0.07 -0.03 0.02 -0.18 0.10 0.11 -0.13 0.03 0.07 -0.18 0.03 -0.01 0.01 -0.03 0.04 -0.02 -0.00 0.02 -0.01 0.01 -0.01 0.03 -0.03 0.02 0.02 0.07 -0.03 -0.01 0.06 -0.00 -0.05 0.07 -0.02 -0.03 -0.06 0.01 0.04 0.01 -0.06 -0.15 -0.01 0.08 -0.14 0.08 0.02 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oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF7 #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 CONF7 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 2628.4685525758 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 -0.0556640799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932074 0.000000 6.629435 7.236342 0.000000 5.342181 6.827961 2.259005 0.000000 7.112563 7.301483 5.049880 5.312501 0.000000 4.365928 5.208550 3.611942 3.175883 7.153980 0.000000 3.175404 4.114253 3.716425 2.991086 6.083960 1.516147 0.000000 4.669541 5.257320 2.326363 2.407577 5.751125 1.530513 1.527300 0.000000 5.073011 5.251978 4.548096 4.610164 8.173433 1.516977 2.622019 2.585239 0.000000 4.905188 6.357011 4.141113 3.145922 7.962502 1.515517 2.592119 2.640144 2.535449 0.000000 2.727312 2.706820 4.712916 4.314329 6.195861 2.615461 1.473149 2.581187 3.049844 3.873406 0.000000 5.432219 6.405519 1.353805 1.214516 5.198786 2.632238 2.590147 1.478089 3.874069 3.077168 3.797723 0.000000 1.749056 1.752584 5.893348 5.200413 6.609629 3.708466 2.493099 3.823449 4.109312 4.739268 1.330612 4.896133 0.000000 7.644825 8.455066 1.444824 2.699863 4.956132 4.895358 4.944225 3.679980 5.922376 5.150501 5.993241 2.394275 7.086432 0.000000 7.676340 8.467185 2.464744 3.200898 3.684283 5.743944 5.400658 4.381347 6.868917 6.111413 6.273269 3.130497 7.200221 1.512728 0.000000 6.940911 7.478304 2.812278 3.439501 2.419797 5.627773 4.965870 4.164033 6.713872 6.259412 5.563347 3.233233 6.374224 2.536364 1.391939 0.000000 8.763822 9.717226 3.752107 4.196938 4.159310 7.007344 6.671721 5.712924 8.184875 7.206255 7.583040 4.375554 8.439176 2.507852 1.399809 2.412405 0.000000 7.417736 7.922716 4.203951 4.535808 1.387432 6.800239 5.941649 5.365160 7.911432 7.435297 6.367769 4.506245 6.972523 3.809400 2.408499 1.394064 2.772470 0.000000 9.153262 10.059834 4.881941 5.147129 3.650941 7.982359 7.429779 6.639752 9.191231 8.256591 8.190456 5.389806 8.900389 3.793880 2.419235 2.784816 1.392301 2.396131 0.000000 8.538469 9.241669 5.076928 5.298259 2.376594 7.901355 7.120056 6.503089 9.080430 8.366345 7.660985 5.454585 8.244067 4.317731 2.805342 2.426467 2.421993 1.389424 1.395659 0.000000 5.849319 6.019302 5.080041 5.019317 1.388518 6.460540 5.212875 5.191838 7.461321 7.339117 5.141377 4.910785 5.382172 5.319687 4.282702 2.939965 5.012113 2.395688 4.711108 3.535565 0.000000 4.872845 5.669199 4.923421 4.258035 2.437249 5.830430 4.514834 4.743971 6.993294 6.521411 4.624213 4.416632 4.754468 5.208664 4.313639 3.180695 5.053828 2.911669 4.895590 3.927427 1.395348 0.000000 5.898943 5.428768 5.859858 5.997613 2.368404 6.854047 5.550616 5.657110 7.636598 7.925198 5.103681 5.702974 5.199607 6.311392 5.405600 4.018201 6.233476 3.574091 5.948878 4.726553 1.392797 2.426179 0.000000 3.694252 4.580647 5.586097 4.674627 3.691976 5.600123 4.134190 4.796658 6.678812 6.328769 3.968429 4.824951 3.752062 6.128883 5.461948 4.373068 6.311907 4.277429 6.252313 5.319543 2.403730 1.393370 2.788976 0.000000 4.966657 4.287070 6.428637 6.296738 3.649575 6.660318 5.246440 5.703730 7.353429 7.765579 4.522351 6.024579 4.305143 7.090088 6.359233 5.016393 7.288582 4.753395 7.104500 5.932112 2.405555 2.793713 1.394302 2.410731 0.000000 3.752924 3.755780 6.308521 5.712070 4.168933 6.046045 4.546543 5.296105 6.870654 6.995462 3.910821 5.630662 3.470093 7.013382 6.388003 5.167653 7.327487 5.041282 7.239380 6.184105 2.782561 2.422556 2.420306 1.394864 1.394750 0.000000 2.806523 4.482974 3.998904 2.641688 5.959569 2.195324 1.083777 2.204546 3.510191 2.686474 2.176693 2.708162 2.747409 5.006322 5.317851 4.919310 6.464508 5.778166 7.147987 6.853128 5.061829 4.116035 5.575748 3.690218 5.266596 4.360424 0.000000 5.227183 5.215780 2.424493 3.280882 5.698459 2.218549 2.234883 1.082955 2.684582 3.518798 2.745616 2.157965 4.059907 3.857044 4.536476 4.205054 5.925129 5.407694 6.825971 6.618643 5.203457 5.035534 5.480307 5.145819 5.587534 5.427036 3.100371 0.000000 6.120690 6.315481 4.596334 4.915713 8.736340 2.151806 3.504183 3.077519 1.094385 2.759334 4.086636 4.137921 5.193438 5.899017 7.027875 7.058145 8.301408 8.341448 9.414654 9.443405 8.159438 7.743619 8.402279 7.563839 8.240686 7.823449 4.330231 3.094718 0.000000 4.871363 5.131560 5.552412 5.319823 8.952557 2.153418 3.074325 3.467665 1.094828 2.810498 3.306859 4.744039 4.077784 6.901445 7.810900 7.616925 9.108731 8.760305 10.084315 9.937411 8.128201 7.559023 8.247006 7.066862 7.801330 7.197497 3.823974 3.676974 1.770192 0.000000 5.164617 4.750482 4.635300 5.031785 7.864394 2.186073 2.808628 2.714734 1.091500 3.494227 2.778347 4.132920 3.880109 6.070992 6.904969 6.588560 8.275496 7.734513 9.208718 8.980188 7.137547 6.844604 7.141178 6.526661 6.843373 6.528111 3.849461 2.410981 1.767331 1.769521 0.000000 4.755077 6.329980 5.216454 4.102002 8.799520 2.143872 3.081702 3.518772 2.758326 1.094530 4.133816 4.112781 4.776596 6.236870 7.154399 7.237645 8.236176 8.358707 9.245921 9.308535 8.063481 7.169007 8.572152 6.790611 8.255919 7.380845 3.113327 4.341986 3.059957 2.586694 3.780937 0.000000 5.988923 7.277360 4.124807 3.503152 8.477369 2.156432 3.470781 3.089907 2.805834 1.095072 4.737206 3.336242 5.714498 5.042717 6.209103 6.556060 7.252880 7.820420 8.420701 8.681304 7.995415 7.268396 8.623772 7.218783 8.580700 7.906473 3.671740 3.815739 2.582556 3.201107 3.793241 1.770013 0.000000 4.794740 6.614258 3.996497 2.465668 7.498644 2.179670 2.727395 2.826875 3.490797 1.089690 4.139815 2.807673 4.898010 4.789474 5.611551 5.811142 6.593613 6.906999 7.589642 7.735696 6.914206 5.978722 7.650760 5.861824 7.555906 6.710090 2.411143 3.859009 3.778538 3.795812 4.342946 1.769615 1.771041 0.000000 3.696401 2.796434 4.740251 4.847993 6.278948 2.979998 2.201108 2.763153 3.002828 4.424609 1.084319 4.091525 2.058139 6.091752 6.413110 5.662357 7.776723 6.500969 8.401495 7.847383 5.309090 5.068381 5.090479 4.549626 4.582551 4.287264 3.104361 2.489208 3.955697 3.397765 2.358666 4.755500 5.126331 4.837838 0.000000 7.778957 8.921853 2.083210 2.491312 5.675165 4.969975 5.151788 3.998058 6.100501 4.895135 6.373411 2.589802 7.424789 1.091542 2.155138 3.305763 2.749940 4.471521 4.089544 4.804148 5.979569 5.650279 7.064847 6.507500 7.765575 7.521976 5.060313 4.408087 6.021926 7.004833 6.432689 5.955458 4.709625 4.403728 6.612622 0.000000 8.561390 9.151605 2.012361 3.708522 5.535200 5.514057 5.721578 4.326106 6.342469 5.815438 6.700994 3.230163 7.865800 1.091023 2.154220 3.183029 2.883031 4.390361 4.175008 4.804017 6.036889 6.104651 6.934027 7.057376 7.787648 7.846395 5.917695 4.293123 6.170016 7.375718 6.425519 6.909655 5.549873 5.589134 6.655619 1.772740 0.000000 6.210219 6.516808 2.456116 3.235580 2.647783 4.856589 4.133638 3.355196 5.843388 5.687662 4.598666 2.747587 5.462780 2.766762 2.159258 1.082061 3.401887 2.142422 3.866632 3.396908 2.727981 2.974563 3.561373 3.934077 4.398170 4.558483 4.248222 3.276089 6.257543 6.741170 5.626485 6.631495 6.050343 5.378852 4.616573 3.610765 3.408750 0.000000 9.454467 10.533110 4.107670 4.536715 5.244384 7.373444 7.228306 6.189920 8.537455 7.397946 8.263309 4.780494 9.175062 2.696561 2.156081 3.395551 1.085143 3.857519 2.151659 3.403724 6.072090 6.028388 7.297018 7.236835 8.320531 8.299255 7.012801 6.450287 8.534820 9.463462 8.721950 8.433767 7.306543 6.775780 8.472645 2.621177 2.872968 4.301649 0.000000 10.092408 11.092306 5.849797 6.032804 4.521630 8.965826 8.443365 7.661061 10.198430 9.145928 9.238667 6.362467 9.922069 4.655997 3.401152 3.869177 2.148923 3.379484 1.084362 2.148108 5.628451 5.793875 6.862408 7.146946 8.033850 8.162835 8.109562 7.876590 10.389047 11.085492 10.252079 10.127503 9.271742 8.430512 9.475385 4.813067 4.945062 4.950980 2.475811 0.000000 9.062399 9.720413 6.126377 6.249286 2.586934 8.819820 7.935352 7.432457 10.001848 9.306533 8.370360 6.446121 8.833789 5.401102 3.888594 3.401564 3.412096 2.143322 2.169842 1.083477 3.778980 4.267285 4.865444 5.625708 6.089469 6.414781 7.625173 7.537457 10.418342 10.827766 9.865333 10.213087 9.676298 8.649627 8.566897 5.867171 5.869574 4.278845 4.309806 2.498133 0.000000 5.256428 6.458148 4.670117 3.741584 2.693340 5.848324 4.673338 4.778213 7.150784 6.314483 5.096090 4.147818 5.330665 4.727097 3.784540 2.909201 4.361183 2.679366 4.225639 3.453795 2.155269 1.082996 3.406042 2.156721 3.876701 3.405877 4.121223 5.224012 7.817412 7.741901 7.147020 7.010045 6.999900 5.630510 5.632578 5.011529 5.690430 2.994122 5.268951 5.071572 3.880127 0.000000 6.877224 6.093287 6.291233 6.745176 2.564999 7.562493 6.349319 6.294297 8.235644 8.703902 5.855479 6.338316 6.029553 6.684290 5.740396 4.360725 6.510703 3.828656 6.153831 4.899210 2.142311 3.399916 1.083899 3.872691 2.166779 3.410537 6.483712 5.962145 8.941332 8.902271 7.646283 9.394408 9.332181 8.485915 5.673203 7.535896 7.165816 3.958216 7.580027 7.029985 4.955197 4.289255 0.000000 3.104322 4.680606 5.840767 4.528038 4.573505 5.426509 3.991276 4.864596 6.590544 5.945909 3.991678 4.881271 3.639601 6.387157 5.847652 4.942026 6.658551 4.959150 6.682218 5.895177 3.384121 2.142708 3.872807 1.083847 3.395114 2.153502 3.316411 5.408441 7.493524 6.861671 6.595262 6.294991 6.898575 5.395305 4.781188 6.596649 7.387953 4.551221 7.492077 7.532706 6.236611 2.474269 4.956474 0.000000 5.409583 4.154532 7.220231 7.224739 4.512916 7.251375 5.873911 6.372950 7.763528 8.450396 4.929303 6.855571 4.601638 7.963531 7.285877 5.931270 8.246006 5.679091 8.058051 6.858341 3.386952 3.878229 2.146577 3.395851 1.084526 2.154097 6.011749 6.138201 8.670563 8.155297 7.142410 8.881582 9.268142 8.341877 4.835116 8.688588 8.595215 5.253110 9.282269 8.985129 6.970216 4.961210 2.492971 4.294898 0.000000 3.228722 3.109408 7.029035 6.299941 5.251835 6.220637 4.722947 5.712960 6.932920 7.153763 3.889385 6.230855 3.102531 7.841190 7.329663 6.157247 8.305941 6.103787 8.267481 7.242190 3.865648 3.403099 3.401589 2.154007 2.153603 1.083089 4.539844 5.877120 7.954008 7.099689 6.597770 7.384390 8.131107 6.935690 4.327907 8.297639 8.689514 5.490573 9.247104 9.188083 7.469857 4.300241 4.308316 2.483938 2.483911 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:-3.6279,.6427,1.723;-4.3718,1.6596,-.9246;1.5969,-2.4316,-.9602;.87,-2.185,1.1643;2.8776,2.4339,-.5263;-1.9087,-2.8738,-.2107;-1.8105,-1.393,.0993;-.6844,-2.0791,-.6712;-2.844,-3.3507,-1.3057;-1.796,-3.8414,.9502;-2.6361,-.3915,-.5976;.6371,-2.2307,-.0268;-3.4232,.5052,-.0086;2.9651,-2.5215,-.5049;3.5766,-1.1696,-.21;2.9118,.0143,-.5161;4.85,-1.1169,.369;3.5077,1.2379,-.214;5.4452,.1131,.6361;4.7741,1.3039,.3537;1.5327,2.5938,-.2202;.9663,2.0661,.9406;.7779,3.3691,-1.0972;-.3759,2.3203,1.2152;-.562,3.6217,-.8055;-1.1442,3.0976,.3484;-1.5691,-1.1708,1.1322;-.6348,-1.8873,-1.7359;-2.5272,-4.335,-1.6643;-3.8618,-3.4465,-.914;-2.8732,-2.675,-2.1624;-2.7907,-4.0246,1.3685;-1.3931,-4.8007,.6087;-1.1552,-3.4651,1.7472;-2.6152,-.3803,-1.6816;3.0181,-3.1678,.3731;3.4892,-3.0086,-1.3285;1.9304,.0017,-.9717;5.3706,-2.0371,.6132;6.4322,.1496,1.0837;5.2129,2.2696,.5742;1.5628,1.4642,1.615;1.2459,3.7646,-1.9913;-.8198,1.9073,2.1135;-1.152,4.224,-1.4877;-2.1867,3.2915,.569; 0.2325852 0.1342618 0.0955278 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 -1958.71370511858 -1958.71370511891 -0.000000000333 -1958.71370512 2 1.952063113918e+03 -9.862025355725e+03 3.322838026320e+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. PT1928.700S 2023-05-12T08:07:10.000 -101.57262 -101.57133 -19.17728 -19.16815 -19.12195 -10.31417 -10.28735 -10.24156 -10.24050 -10.23538 -10.20780 -10.20096 -10.19908 -10.19609 -10.19495 -10.18145 -10.17824 -10.17821 -10.17756 -10.17619 -10.17617 -10.17554 -10.17553 -10.17129 -10.16206 -10.15857 -9.48721 -9.48582 -7.25198 -7.25068 -7.24190 -7.24162 -7.24041 -7.24026 -1.11751 -1.08483 -1.03216 -0.92342 -0.89292 -0.87229 -0.85739 -0.84331 -0.79179 -0.77309 -0.76564 -0.75354 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64036 -0.61868 -0.60958 -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 -0.46958 -0.45245 -0.44661 -0.44203 -0.43742 -0.43593 -0.42812 -0.41978 -0.41133 -0.41060 -0.40404 -0.40302 -0.39894 -0.38667 -0.37999 -0.37928 -0.37391 -0.36685 -0.36090 -0.35970 -0.35445 -0.34809 -0.34621 -0.33762 -0.33186 -0.32379 -0.32151 -0.31967 -0.29997 -0.28885 -0.26697 -0.25978 -0.25516 -0.24652 -0.22955 -0.02920 -0.02701 -0.02244 -0.01878 -0.01090 -0.00822 -0.00449 0.00360 0.01321 0.01473 0.01775 0.02071 0.02719 0.02996 0.03765 0.03852 0.04133 0.04442 0.04632 0.05105 0.05405 0.05937 0.06057 0.06553 0.06749 0.06871 0.07173 0.07595 0.08257 0.08433 0.08775 0.08993 0.09244 0.09742 0.10157 0.10343 0.10459 0.11024 0.11300 0.11338 0.11818 0.11980 0.12325 0.12507 0.12666 0.12912 0.13133 0.13219 0.13463 0.13725 0.14004 0.14514 0.14608 0.14954 0.15071 0.15357 0.15559 0.16001 0.16021 0.16284 0.16564 0.16754 0.17100 0.17372 0.17631 0.17713 0.18306 0.18533 0.18959 0.19283 0.19368 0.19736 0.19782 0.20167 0.20413 0.20585 0.20693 0.20932 0.21318 0.21566 0.21860 0.22006 0.22129 0.22348 0.22764 0.22974 0.23000 0.23435 0.23568 0.23704 0.23820 0.23930 0.24412 0.24560 0.24699 0.24934 0.25225 0.25680 0.25925 0.26022 0.26155 0.26476 0.26684 0.26820 0.27085 0.27548 0.27846 0.27882 0.28058 0.28326 0.28467 0.29013 0.29046 0.29237 0.29767 0.29878 0.30091 0.30389 0.30647 0.30930 0.31309 0.31492 0.31935 0.32321 0.32630 0.33009 0.33167 0.33474 0.33996 0.34253 0.34620 0.35357 0.35668 0.35852 0.36428 0.36556 0.36875 0.37093 0.37370 0.38254 0.38454 0.38609 0.39037 0.39272 0.39933 0.40486 0.40901 0.41336 0.42073 0.42322 0.44121 0.44804 0.45114 0.46079 0.46460 0.47118 0.47318 0.47905 0.48319 0.48886 0.49519 0.49934 0.50843 0.51233 0.51764 0.52204 0.52311 0.53372 0.53596 0.54407 0.54987 0.55309 0.55598 0.56214 0.57088 0.57473 0.57832 0.58171 0.58256 0.58836 0.59785 0.59863 0.60217 0.60671 0.61217 0.61931 0.62252 0.62787 0.63056 0.63960 0.64235 0.64958 0.65454 0.65588 0.66287 0.66415 0.67263 0.67289 0.67833 0.68458 0.68653 0.69424 0.69564 0.69703 0.70269 0.70456 0.70733 0.71120 0.71657 0.71936 0.72294 0.72531 0.72947 0.73181 0.74015 0.74790 0.74852 0.75354 0.75572 0.75870 0.76332 0.76610 0.77082 0.77299 0.78172 0.78447 0.78812 0.79164 0.79837 0.80621 0.80955 0.81585 0.81910 0.82527 0.82825 0.83358 0.84261 0.84612 0.85049 0.85648 0.86173 0.86486 0.87335 0.88067 0.88896 0.89485 0.89550 0.90563 0.90656 0.91024 0.92462 0.92977 0.93778 0.93944 0.94424 0.95091 0.96268 0.96351 0.96668 0.97410 0.98414 0.98554 0.99474 0.99608 1.01680 1.01971 1.02467 1.03279 1.03674 1.04204 1.04558 1.05449 1.05539 1.06955 1.08328 1.08447 1.08669 1.09256 1.10169 1.10726 1.10907 1.12152 1.13180 1.13430 1.14970 1.15100 1.15456 1.16783 1.18300 1.18839 1.20401 1.21364 1.21609 1.23189 1.23824 1.26050 1.28193 1.28549 1.30747 1.30878 1.31529 1.31701 1.33324 1.34465 1.35256 1.35674 1.37029 1.37883 1.39897 1.41464 1.42262 1.42280 1.43910 1.44665 1.46412 1.47127 1.47871 1.48296 1.48563 1.49961 1.50920 1.52046 1.52495 1.52522 1.53641 1.54431 1.54805 1.55646 1.56409 1.56793 1.57218 1.58664 1.58889 1.59111 1.59878 1.60244 1.61365 1.61651 1.62763 1.64157 1.64645 1.64807 1.66405 1.66783 1.67276 1.67693 1.67856 1.68828 1.69152 1.70027 1.70648 1.71229 1.72500 1.72699 1.73734 1.73987 1.74791 1.75749 1.76320 1.76626 1.77204 1.77605 1.79467 1.80059 1.80998 1.81556 1.82021 1.83467 1.84424 1.85570 1.86333 1.86812 1.88096 1.88674 1.90043 1.91239 1.91410 1.91734 1.92453 1.93187 1.93651 1.94246 1.94662 1.95715 1.96168 1.97121 1.97739 1.98682 1.99109 1.99626 2.00492 2.01098 2.01945 2.02215 2.02751 2.03411 2.04053 2.04627 2.05529 2.07724 2.08241 2.09519 2.09711 2.10431 2.11750 2.13055 2.14270 2.16048 2.16359 2.17677 2.19476 2.20400 2.23811 2.24022 2.24468 2.26156 2.27325 2.28361 2.28483 2.30383 2.31611 2.32930 2.34320 2.34733 2.35192 2.35976 2.36837 2.39067 2.40531 2.41306 2.41884 2.42797 2.44479 2.45708 2.47140 2.48242 2.49108 2.49708 2.50944 2.51837 2.52491 2.53030 2.53946 2.54897 2.55356 2.56556 2.57944 2.61568 2.62085 2.62640 2.63691 2.64589 2.65665 2.66643 2.66943 2.67181 2.67897 2.68224 2.71076 2.71792 2.72271 2.72713 2.73801 2.74365 2.75081 2.75906 2.76455 2.77347 2.77566 2.78279 2.79065 2.80728 2.80881 2.80958 2.81608 2.82039 2.83692 2.84232 2.84704 2.85091 2.86688 2.86878 2.87683 2.88925 2.89054 2.90366 2.92135 2.92562 2.94020 2.94165 2.95142 2.95753 2.97477 2.98356 2.99550 3.00951 3.01535 3.03165 3.05997 3.06670 3.07649 3.09429 3.10881 3.11798 3.11882 3.12218 3.15643 3.15845 3.17480 3.18287 3.19393 3.20611 3.21722 3.23127 3.25423 3.28017 3.28421 3.30839 3.35646 3.37270 3.38312 3.38670 3.40232 3.41960 3.46171 3.48051 3.53303 3.55077 3.56269 3.58385 3.61319 3.62428 3.64512 3.65478 3.66515 3.69650 3.70826 3.73646 3.79019 3.80428 3.82838 3.84066 3.84831 3.85865 3.94921 3.99772 4.00889 4.04119 4.04555 4.11052 4.13626 4.14465 4.16321 4.18070 4.18844 4.22734 4.24742 4.31254 4.32045 4.53714 4.55605 4.84659 4.85573 5.10587 5.13896 5.16208 5.28807 5.42062 5.44172 5.67126 5.87847 5.89995 9.78762 9.80912 23.54105 23.59734 23.63077 23.80138 23.84167 23.87574 23.88850 23.95129 23.96577 23.96909 23.97326 23.98181 23.99473 24.01032 24.07894 24.08137 24.09781 24.10639 24.19103 24.19450 24.20114 25.93699 25.98098 26.00320 26.11539 26.61586 26.71837 49.93418 49.98683 50.03072 215.78396 215.80798 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 0.067667 0.231656 0.055053 -0.269055 -0.024558 0.469799 0.644248 -0.081698 -0.511300 -0.563796 -1.336532 -0.862010 0.199407 -0.052686 0.429683 0.707971 -0.352809 -0.928748 -0.165626 -0.226455 -0.702461 0.344158 -0.106431 0.010608 -0.500491 0.080756 0.187168 0.196053 0.166547 0.161618 0.150381 0.161186 0.160146 0.161184 0.198721 0.214728 0.214348 0.176362 0.155225 0.164408 0.159724 0.175331 0.158871 0.169369 0.163102 0.149179 0.00000 0.4091 -4.0921 -2.3643 4.7437 -160.5023 -161.2933 -166.7842 -2.3358 6.0713 3.1554 2.3576 1.5666 -3.9243 -2.3358 6.0713 3.1554 105.8138 -64.6776 -6.7175 -15.0066 -58.8210 22.4741 -23.9545 8.9507 -27.2418 8.2715 -8572.3637 -5052.7102 -990.2742 -103.7995 214.0460 -130.8322 -73.0653 -32.2367 -4.1590 -2182.8207 -1668.4030 -1012.7486 31.8709 12.6307 -7.9255 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 VALENTIN 2023-05-12T00:00:00.000 0 Wavefunction PermethrinCONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7137051 RMSD=1.351e-09 Dipole=-0.4435917,-1.6106993,0.8318391 Quadrupole=2.3604482,0.9498516,-3.3102998,1.2620839,4.0991714,-2.8728077 PG=C01[X(C21H20Cl2O3)] 0 3.6138624287 0.0861088065 -1.6501824499 0 4.5327473741 0.7865756336 1.0446376609 0 -2.0698461902 -2.1717802681 0.9084887163 0 -1.3150517772 -1.9258017077 -1.2064300319 0 -2.4631248821 2.8613778211 0.7904439904 0 1.299036757 -3.1826899198 0.0870174499 0 1.4659444102 -1.6915296833 -0.1304327231 0 0.2370993632 -2.2132827702 0.611428829 0 2.1365635862 -3.8859836284 1.1382771189 0 1.0131370758 -4.040142706 -1.1294644933 0 2.4583596521 -0.8985541553 0.615536308 0 -1.0916416609 -2.0867372703 -0.0235365705 0 3.3915240416 -0.1209908241 0.0722789145 0 -3.4331291506 -1.9881047819 0.4666291676 0 -3.7943469236 -0.5332927481 0.2631839791 0 -2.9283771386 0.4919876735 0.6324941469 0 -5.0391096531 -0.2187111387 -0.2945514698 0 -3.2971079558 1.8184999143 0.413820826 0 -5.4058826831 1.1118399907 -0.4778885687 0 -4.5326188809 2.1441491468 -0.1320395213 0 -1.1119150106 2.7984307297 0.476991594 0 -0.6511711355 2.252105689 -0.7214406652 0 -0.229103609 3.3705999386 1.3897613463 0 0.7142717183 2.2801901079 -0.9975884049 0 1.1337007228 3.398619005 1.0964078776 0 1.6106644921 2.8525716767 -0.0950887951 0 1.2658151797 -1.3656201782 -1.1444856902 0 0.224727372 -2.0828208154 1.6864256464 0 1.6500510316 -4.8186942432 1.4399954976 0 3.1201755229 -4.1365592739 0.7279513041 0 2.2876382858 -3.2812433822 2.0342896635 0 1.9583826054 -4.3707860988 -1.5712574838 0 0.4463213183 -4.9319415091 -0.8420658869 0 0.4480515623 -3.5066681561 -1.8933417087 0 2.4420760105 -0.9517259046 1.6984286789 0 -3.6024072918 -2.5584435037 -0.4485337037 0 -4.0340095702 -2.4249181184 1.2656710314 0 -1.964004921 0.2765059531 1.0734124727 0 -5.7160357068 -1.0145076899 -0.5878323433 0 -6.371493152 1.3512178183 -0.9093239622 0 -4.7926454226 3.1844635403 -0.2871351304 0 -1.3468908632 1.8093477582 -1.4234517876 0 -0.6172569873 3.7862765803 2.312467267 0 1.0755600134 1.8519252068 -1.925372625 0 1.8231401741 3.8423983907 1.8062876605 0 2.6705879011 2.871387607 -0.3171027099 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:3.6139,.0861,-1.6502;4.5327,.7866,1.0446;-2.0698,-2.1718,.9085;-1.3151,-1.9258,-1.2064;-2.4631,2.8614,.7904;1.299,-3.1827,.087;1.4659,-1.6915,-.1304;.2371,-2.2133,.6114;2.1366,-3.886,1.1383;1.0131,-4.0401,-1.1295;2.4584,-.8986,.6155;-1.0916,-2.0867,-.0235;3.3915,-.121,.0723;-3.4331,-1.9881,.4666;-3.7943,-.5333,.2632;-2.9284,.492,.6325;-5.0391,-.2187,-.2946;-3.2971,1.8185,.4138;-5.4059,1.1118,-.4779;-4.5326,2.1441,-.132;-1.1119,2.7984,.477;-.6512,2.2521,-.7214;-.2291,3.3706,1.3898;.7143,2.2802,-.9976;1.1337,3.3986,1.0964;1.6107,2.8526,-.0951;1.2658,-1.3656,-1.1445;.2247,-2.0828,1.6864;1.6501,-4.8187,1.44;3.1202,-4.1366,.728;2.2876,-3.2812,2.0343;1.9584,-4.3708,-1.5713;.4463,-4.9319,-.8421;.4481,-3.5067,-1.8933;2.4421,-.9517,1.6984;-3.6024,-2.5584,-.4485;-4.034,-2.4249,1.2657;-1.964,.2765,1.0734;-5.716,-1.0145,-.5878;-6.3715,1.3512,-.9093;-4.7926,3.1845,-.2871;-1.3469,1.8093,-1.4235;-.6173,3.7863,2.3125;1.0756,1.8519,-1.9254;1.8231,3.8424,1.8063;2.6706,2.8714,-.3171; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF7 #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 CONF7 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 2628.4685525758 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 -0.0556640799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932074 0.000000 6.629435 7.236342 0.000000 5.342181 6.827961 2.259005 0.000000 7.112563 7.301483 5.049880 5.312501 0.000000 4.365928 5.208550 3.611942 3.175883 7.153980 0.000000 3.175404 4.114253 3.716425 2.991086 6.083960 1.516147 0.000000 4.669541 5.257320 2.326363 2.407577 5.751125 1.530513 1.527300 0.000000 5.073011 5.251978 4.548096 4.610164 8.173433 1.516977 2.622019 2.585239 0.000000 4.905188 6.357011 4.141113 3.145922 7.962502 1.515517 2.592119 2.640144 2.535449 0.000000 2.727312 2.706820 4.712916 4.314329 6.195861 2.615461 1.473149 2.581187 3.049844 3.873406 0.000000 5.432219 6.405519 1.353805 1.214516 5.198786 2.632238 2.590147 1.478089 3.874069 3.077168 3.797723 0.000000 1.749056 1.752584 5.893348 5.200413 6.609629 3.708466 2.493099 3.823449 4.109312 4.739268 1.330612 4.896133 0.000000 7.644825 8.455066 1.444824 2.699863 4.956132 4.895358 4.944225 3.679980 5.922376 5.150501 5.993241 2.394275 7.086432 0.000000 7.676340 8.467185 2.464744 3.200898 3.684283 5.743944 5.400658 4.381347 6.868917 6.111413 6.273269 3.130497 7.200221 1.512728 0.000000 6.940911 7.478304 2.812278 3.439501 2.419797 5.627773 4.965870 4.164033 6.713872 6.259412 5.563347 3.233233 6.374224 2.536364 1.391939 0.000000 8.763822 9.717226 3.752107 4.196938 4.159310 7.007344 6.671721 5.712924 8.184875 7.206255 7.583040 4.375554 8.439176 2.507852 1.399809 2.412405 0.000000 7.417736 7.922716 4.203951 4.535808 1.387432 6.800239 5.941649 5.365160 7.911432 7.435297 6.367769 4.506245 6.972523 3.809400 2.408499 1.394064 2.772470 0.000000 9.153262 10.059834 4.881941 5.147129 3.650941 7.982359 7.429779 6.639752 9.191231 8.256591 8.190456 5.389806 8.900389 3.793880 2.419235 2.784816 1.392301 2.396131 0.000000 8.538469 9.241669 5.076928 5.298259 2.376594 7.901355 7.120056 6.503089 9.080430 8.366345 7.660985 5.454585 8.244067 4.317731 2.805342 2.426467 2.421993 1.389424 1.395659 0.000000 5.849319 6.019302 5.080041 5.019317 1.388518 6.460540 5.212875 5.191838 7.461321 7.339117 5.141377 4.910785 5.382172 5.319687 4.282702 2.939965 5.012113 2.395688 4.711108 3.535565 0.000000 4.872845 5.669199 4.923421 4.258035 2.437249 5.830430 4.514834 4.743971 6.993294 6.521411 4.624213 4.416632 4.754468 5.208664 4.313639 3.180695 5.053828 2.911669 4.895590 3.927427 1.395348 0.000000 5.898943 5.428768 5.859858 5.997613 2.368404 6.854047 5.550616 5.657110 7.636598 7.925198 5.103681 5.702974 5.199607 6.311392 5.405600 4.018201 6.233476 3.574091 5.948878 4.726553 1.392797 2.426179 0.000000 3.694252 4.580647 5.586097 4.674627 3.691976 5.600123 4.134190 4.796658 6.678812 6.328769 3.968429 4.824951 3.752062 6.128883 5.461948 4.373068 6.311907 4.277429 6.252313 5.319543 2.403730 1.393370 2.788976 0.000000 4.966657 4.287070 6.428637 6.296738 3.649575 6.660318 5.246440 5.703730 7.353429 7.765579 4.522351 6.024579 4.305143 7.090088 6.359233 5.016393 7.288582 4.753395 7.104500 5.932112 2.405555 2.793713 1.394302 2.410731 0.000000 3.752924 3.755780 6.308521 5.712070 4.168933 6.046045 4.546543 5.296105 6.870654 6.995462 3.910821 5.630662 3.470093 7.013382 6.388003 5.167653 7.327487 5.041282 7.239380 6.184105 2.782561 2.422556 2.420306 1.394864 1.394750 0.000000 2.806523 4.482974 3.998904 2.641688 5.959569 2.195324 1.083777 2.204546 3.510191 2.686474 2.176693 2.708162 2.747409 5.006322 5.317851 4.919310 6.464508 5.778166 7.147987 6.853128 5.061829 4.116035 5.575748 3.690218 5.266596 4.360424 0.000000 5.227183 5.215780 2.424493 3.280882 5.698459 2.218549 2.234883 1.082955 2.684582 3.518798 2.745616 2.157965 4.059907 3.857044 4.536476 4.205054 5.925129 5.407694 6.825971 6.618643 5.203457 5.035534 5.480307 5.145819 5.587534 5.427036 3.100371 0.000000 6.120690 6.315481 4.596334 4.915713 8.736340 2.151806 3.504183 3.077519 1.094385 2.759334 4.086636 4.137921 5.193438 5.899017 7.027875 7.058145 8.301408 8.341448 9.414654 9.443405 8.159438 7.743619 8.402279 7.563839 8.240686 7.823449 4.330231 3.094718 0.000000 4.871363 5.131560 5.552412 5.319823 8.952557 2.153418 3.074325 3.467665 1.094828 2.810498 3.306859 4.744039 4.077784 6.901445 7.810900 7.616925 9.108731 8.760305 10.084315 9.937411 8.128201 7.559023 8.247006 7.066862 7.801330 7.197497 3.823974 3.676974 1.770192 0.000000 5.164617 4.750482 4.635300 5.031785 7.864394 2.186073 2.808628 2.714734 1.091500 3.494227 2.778347 4.132920 3.880109 6.070992 6.904969 6.588560 8.275496 7.734513 9.208718 8.980188 7.137547 6.844604 7.141178 6.526661 6.843373 6.528111 3.849461 2.410981 1.767331 1.769521 0.000000 4.755077 6.329980 5.216454 4.102002 8.799520 2.143872 3.081702 3.518772 2.758326 1.094530 4.133816 4.112781 4.776596 6.236870 7.154399 7.237645 8.236176 8.358707 9.245921 9.308535 8.063481 7.169007 8.572152 6.790611 8.255919 7.380845 3.113327 4.341986 3.059957 2.586694 3.780937 0.000000 5.988923 7.277360 4.124807 3.503152 8.477369 2.156432 3.470781 3.089907 2.805834 1.095072 4.737206 3.336242 5.714498 5.042717 6.209103 6.556060 7.252880 7.820420 8.420701 8.681304 7.995415 7.268396 8.623772 7.218783 8.580700 7.906473 3.671740 3.815739 2.582556 3.201107 3.793241 1.770013 0.000000 4.794740 6.614258 3.996497 2.465668 7.498644 2.179670 2.727395 2.826875 3.490797 1.089690 4.139815 2.807673 4.898010 4.789474 5.611551 5.811142 6.593613 6.906999 7.589642 7.735696 6.914206 5.978722 7.650760 5.861824 7.555906 6.710090 2.411143 3.859009 3.778538 3.795812 4.342946 1.769615 1.771041 0.000000 3.696401 2.796434 4.740251 4.847993 6.278948 2.979998 2.201108 2.763153 3.002828 4.424609 1.084319 4.091525 2.058139 6.091752 6.413110 5.662357 7.776723 6.500969 8.401495 7.847383 5.309090 5.068381 5.090479 4.549626 4.582551 4.287264 3.104361 2.489208 3.955697 3.397765 2.358666 4.755500 5.126331 4.837838 0.000000 7.778957 8.921853 2.083210 2.491312 5.675165 4.969975 5.151788 3.998058 6.100501 4.895135 6.373411 2.589802 7.424789 1.091542 2.155138 3.305763 2.749940 4.471521 4.089544 4.804148 5.979569 5.650279 7.064847 6.507500 7.765575 7.521976 5.060313 4.408087 6.021926 7.004833 6.432689 5.955458 4.709625 4.403728 6.612622 0.000000 8.561390 9.151605 2.012361 3.708522 5.535200 5.514057 5.721578 4.326106 6.342469 5.815438 6.700994 3.230163 7.865800 1.091023 2.154220 3.183029 2.883031 4.390361 4.175008 4.804017 6.036889 6.104651 6.934027 7.057376 7.787648 7.846395 5.917695 4.293123 6.170016 7.375718 6.425519 6.909655 5.549873 5.589134 6.655619 1.772740 0.000000 6.210219 6.516808 2.456116 3.235580 2.647783 4.856589 4.133638 3.355196 5.843388 5.687662 4.598666 2.747587 5.462780 2.766762 2.159258 1.082061 3.401887 2.142422 3.866632 3.396908 2.727981 2.974563 3.561373 3.934077 4.398170 4.558483 4.248222 3.276089 6.257543 6.741170 5.626485 6.631495 6.050343 5.378852 4.616573 3.610765 3.408750 0.000000 9.454467 10.533110 4.107670 4.536715 5.244384 7.373444 7.228306 6.189920 8.537455 7.397946 8.263309 4.780494 9.175062 2.696561 2.156081 3.395551 1.085143 3.857519 2.151659 3.403724 6.072090 6.028388 7.297018 7.236835 8.320531 8.299255 7.012801 6.450287 8.534820 9.463462 8.721950 8.433767 7.306543 6.775780 8.472645 2.621177 2.872968 4.301649 0.000000 10.092408 11.092306 5.849797 6.032804 4.521630 8.965826 8.443365 7.661061 10.198430 9.145928 9.238667 6.362467 9.922069 4.655997 3.401152 3.869177 2.148923 3.379484 1.084362 2.148108 5.628451 5.793875 6.862408 7.146946 8.033850 8.162835 8.109562 7.876590 10.389047 11.085492 10.252079 10.127503 9.271742 8.430512 9.475385 4.813067 4.945062 4.950980 2.475811 0.000000 9.062399 9.720413 6.126377 6.249286 2.586934 8.819820 7.935352 7.432457 10.001848 9.306533 8.370360 6.446121 8.833789 5.401102 3.888594 3.401564 3.412096 2.143322 2.169842 1.083477 3.778980 4.267285 4.865444 5.625708 6.089469 6.414781 7.625173 7.537457 10.418342 10.827766 9.865333 10.213087 9.676298 8.649627 8.566897 5.867171 5.869574 4.278845 4.309806 2.498133 0.000000 5.256428 6.458148 4.670117 3.741584 2.693340 5.848324 4.673338 4.778213 7.150784 6.314483 5.096090 4.147818 5.330665 4.727097 3.784540 2.909201 4.361183 2.679366 4.225639 3.453795 2.155269 1.082996 3.406042 2.156721 3.876701 3.405877 4.121223 5.224012 7.817412 7.741901 7.147020 7.010045 6.999900 5.630510 5.632578 5.011529 5.690430 2.994122 5.268951 5.071572 3.880127 0.000000 6.877224 6.093287 6.291233 6.745176 2.564999 7.562493 6.349319 6.294297 8.235644 8.703902 5.855479 6.338316 6.029553 6.684290 5.740396 4.360725 6.510703 3.828656 6.153831 4.899210 2.142311 3.399916 1.083899 3.872691 2.166779 3.410537 6.483712 5.962145 8.941332 8.902271 7.646283 9.394408 9.332181 8.485915 5.673203 7.535896 7.165816 3.958216 7.580027 7.029985 4.955197 4.289255 0.000000 3.104322 4.680606 5.840767 4.528038 4.573505 5.426509 3.991276 4.864596 6.590544 5.945909 3.991678 4.881271 3.639601 6.387157 5.847652 4.942026 6.658551 4.959150 6.682218 5.895177 3.384121 2.142708 3.872807 1.083847 3.395114 2.153502 3.316411 5.408441 7.493524 6.861671 6.595262 6.294991 6.898575 5.395305 4.781188 6.596649 7.387953 4.551221 7.492077 7.532706 6.236611 2.474269 4.956474 0.000000 5.409583 4.154532 7.220231 7.224739 4.512916 7.251375 5.873911 6.372950 7.763528 8.450396 4.929303 6.855571 4.601638 7.963531 7.285877 5.931270 8.246006 5.679091 8.058051 6.858341 3.386952 3.878229 2.146577 3.395851 1.084526 2.154097 6.011749 6.138201 8.670563 8.155297 7.142410 8.881582 9.268142 8.341877 4.835116 8.688588 8.595215 5.253110 9.282269 8.985129 6.970216 4.961210 2.492971 4.294898 0.000000 3.228722 3.109408 7.029035 6.299941 5.251835 6.220637 4.722947 5.712960 6.932920 7.153763 3.889385 6.230855 3.102531 7.841190 7.329663 6.157247 8.305941 6.103787 8.267481 7.242190 3.865648 3.403099 3.401589 2.154007 2.153603 1.083089 4.539844 5.877120 7.954008 7.099689 6.597770 7.384390 8.131107 6.935690 4.327907 8.297639 8.689514 5.490573 9.247104 9.188083 7.469857 4.300241 4.308316 2.483938 2.483911 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:-3.6279,.6427,1.723;-4.3718,1.6596,-.9246;1.5969,-2.4316,-.9602;.87,-2.185,1.1643;2.8776,2.4339,-.5263;-1.9087,-2.8738,-.2107;-1.8105,-1.393,.0993;-.6844,-2.0791,-.6712;-2.844,-3.3507,-1.3057;-1.796,-3.8414,.9502;-2.6361,-.3915,-.5976;.6371,-2.2307,-.0268;-3.4232,.5052,-.0086;2.9651,-2.5215,-.5049;3.5766,-1.1696,-.21;2.9118,.0143,-.5161;4.85,-1.1169,.369;3.5077,1.2379,-.214;5.4452,.1131,.6361;4.7741,1.3039,.3537;1.5327,2.5938,-.2202;.9663,2.0661,.9406;.7779,3.3691,-1.0972;-.3759,2.3203,1.2152;-.562,3.6217,-.8055;-1.1442,3.0976,.3484;-1.5691,-1.1708,1.1322;-.6348,-1.8873,-1.7359;-2.5272,-4.335,-1.6643;-3.8618,-3.4465,-.914;-2.8732,-2.675,-2.1624;-2.7907,-4.0246,1.3685;-1.3931,-4.8007,.6087;-1.1552,-3.4651,1.7472;-2.6152,-.3803,-1.6816;3.0181,-3.1678,.3731;3.4892,-3.0086,-1.3285;1.9304,.0017,-.9717;5.3706,-2.0371,.6132;6.4322,.1496,1.0837;5.2129,2.2696,.5742;1.5628,1.4642,1.615;1.2459,3.7646,-1.9913;-.8198,1.9073,2.1135;-1.152,4.224,-1.4877;-2.1867,3.2915,.569; 0.2325852 0.1342618 0.0955278 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 -1958.71370511858 -1958.71370511846 0.000000000116 -1958.71370512 2 1.952063113918e+03 -9.862025355724e+03 3.322838026319e+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 4.7240 262.45 0.0279 0.000 99 105 0.12250 100 105 -0.11114 102 103 -0.37001 102 104 0.55698 -1958.54010057 2 Singlet-A 4.9160 252.20 0.0244 0.000 102 103 0.57524 102 104 0.38064 3 Singlet-A 4.9826 248.84 0.1867 0.000 102 103 -0.11505 102 105 0.66849 102 106 0.12304 4 Singlet-A 5.1139 242.44 0.0128 0.000 98 105 -0.19877 99 104 0.12369 99 109 -0.16110 100 103 -0.10549 100 104 0.15170 100 105 0.13184 102 107 0.55730 5 Singlet-A 5.1510 240.70 0.0009 0.000 101 103 0.19647 101 105 -0.23317 101 106 0.53560 102 106 0.30635 6 Singlet-A 5.2497 236.17 0.0160 0.000 101 103 -0.13070 101 105 0.11201 101 106 -0.23566 102 105 -0.12444 102 106 0.60126 7 Singlet-A 5.3585 231.38 0.1140 0.000 101 103 0.59644 101 106 -0.20692 101 108 0.22036 102 107 0.10626 8 Singlet-A 5.4250 228.54 0.0418 0.000 100 103 -0.16933 100 104 0.11907 101 104 0.41956 102 107 -0.16735 102 108 0.44169 9 Singlet-A 5.4409 227.87 0.0656 0.000 101 104 -0.40382 102 107 0.14580 102 108 0.48642 102 109 -0.12016 10 Singlet-A 5.4876 225.93 0.0244 0.000 99 104 0.17992 100 103 -0.14696 100 104 0.29252 100 105 0.13604 101 103 0.11578 101 104 -0.32643 101 105 0.10467 101 107 -0.11284 102 107 -0.18777 102 109 0.37907 PT61357.300S 2023-05-12T10:15:05.000 -101.57262 -101.57133 -19.17728 -19.16815 -19.12195 -10.31417 -10.28735 -10.24156 -10.24050 -10.23538 -10.20780 -10.20096 -10.19908 -10.19609 -10.19495 -10.18145 -10.17824 -10.17821 -10.17756 -10.17619 -10.17617 -10.17554 -10.17553 -10.17129 -10.16206 -10.15857 -9.48721 -9.48582 -7.25198 -7.25068 -7.24190 -7.24162 -7.24041 -7.24026 -1.11751 -1.08483 -1.03216 -0.92342 -0.89292 -0.87229 -0.85739 -0.84331 -0.79179 -0.77309 -0.76564 -0.75354 -0.74626 -0.73468 -0.71575 -0.69369 -0.65641 -0.64036 -0.61868 -0.60958 -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 -0.46958 -0.45245 -0.44661 -0.44203 -0.43742 -0.43593 -0.42812 -0.41978 -0.41133 -0.41060 -0.40404 -0.40302 -0.39894 -0.38667 -0.37999 -0.37928 -0.37391 -0.36685 -0.36090 -0.35970 -0.35445 -0.34809 -0.34621 -0.33762 -0.33186 -0.32379 -0.32151 -0.31967 -0.29997 -0.28885 -0.26697 -0.25978 -0.25516 -0.24652 -0.22955 -0.02920 -0.02701 -0.02244 -0.01878 -0.01090 -0.00822 -0.00449 0.00360 0.01321 0.01473 0.01775 0.02071 0.02719 0.02996 0.03765 0.03852 0.04133 0.04442 0.04632 0.05105 0.05405 0.05937 0.06057 0.06553 0.06749 0.06871 0.07173 0.07595 0.08257 0.08433 0.08775 0.08993 0.09244 0.09742 0.10157 0.10343 0.10459 0.11024 0.11300 0.11338 0.11818 0.11980 0.12325 0.12507 0.12666 0.12912 0.13133 0.13219 0.13463 0.13725 0.14004 0.14514 0.14608 0.14954 0.15071 0.15357 0.15559 0.16001 0.16021 0.16284 0.16564 0.16754 0.17100 0.17372 0.17631 0.17713 0.18306 0.18533 0.18959 0.19283 0.19368 0.19736 0.19782 0.20167 0.20413 0.20585 0.20693 0.20932 0.21318 0.21566 0.21860 0.22006 0.22129 0.22348 0.22764 0.22974 0.23000 0.23435 0.23568 0.23704 0.23820 0.23930 0.24412 0.24560 0.24699 0.24934 0.25225 0.25680 0.25925 0.26022 0.26155 0.26476 0.26684 0.26820 0.27085 0.27548 0.27846 0.27882 0.28058 0.28326 0.28467 0.29013 0.29046 0.29237 0.29767 0.29878 0.30091 0.30389 0.30647 0.30930 0.31309 0.31492 0.31935 0.32321 0.32630 0.33009 0.33167 0.33474 0.33996 0.34253 0.34620 0.35357 0.35668 0.35852 0.36428 0.36556 0.36875 0.37093 0.37370 0.38254 0.38454 0.38609 0.39037 0.39272 0.39933 0.40486 0.40901 0.41336 0.42073 0.42322 0.44121 0.44804 0.45114 0.46079 0.46460 0.47118 0.47318 0.47905 0.48319 0.48886 0.49519 0.49934 0.50843 0.51233 0.51764 0.52204 0.52311 0.53372 0.53596 0.54407 0.54987 0.55309 0.55598 0.56214 0.57088 0.57473 0.57832 0.58171 0.58256 0.58836 0.59785 0.59863 0.60217 0.60671 0.61217 0.61931 0.62252 0.62787 0.63056 0.63960 0.64235 0.64958 0.65454 0.65588 0.66287 0.66415 0.67263 0.67289 0.67833 0.68458 0.68653 0.69424 0.69564 0.69703 0.70269 0.70456 0.70733 0.71120 0.71657 0.71936 0.72294 0.72531 0.72947 0.73181 0.74015 0.74790 0.74852 0.75354 0.75572 0.75870 0.76332 0.76610 0.77082 0.77299 0.78172 0.78447 0.78812 0.79164 0.79837 0.80621 0.80955 0.81585 0.81910 0.82527 0.82825 0.83358 0.84261 0.84612 0.85049 0.85648 0.86173 0.86486 0.87335 0.88067 0.88896 0.89485 0.89550 0.90563 0.90656 0.91024 0.92462 0.92977 0.93778 0.93944 0.94424 0.95091 0.96268 0.96351 0.96668 0.97410 0.98414 0.98554 0.99474 0.99608 1.01680 1.01971 1.02467 1.03279 1.03674 1.04204 1.04558 1.05449 1.05539 1.06955 1.08328 1.08447 1.08669 1.09256 1.10169 1.10726 1.10907 1.12152 1.13180 1.13430 1.14970 1.15100 1.15456 1.16783 1.18300 1.18839 1.20401 1.21364 1.21609 1.23189 1.23824 1.26050 1.28193 1.28549 1.30747 1.30878 1.31529 1.31701 1.33324 1.34465 1.35256 1.35674 1.37029 1.37883 1.39897 1.41464 1.42262 1.42280 1.43910 1.44665 1.46412 1.47127 1.47871 1.48296 1.48563 1.49961 1.50920 1.52046 1.52495 1.52522 1.53641 1.54431 1.54805 1.55646 1.56409 1.56793 1.57218 1.58664 1.58889 1.59111 1.59878 1.60244 1.61365 1.61651 1.62763 1.64157 1.64645 1.64807 1.66405 1.66783 1.67276 1.67693 1.67856 1.68828 1.69152 1.70027 1.70648 1.71229 1.72500 1.72699 1.73734 1.73987 1.74791 1.75749 1.76320 1.76626 1.77204 1.77605 1.79467 1.80059 1.80998 1.81556 1.82021 1.83467 1.84424 1.85570 1.86333 1.86812 1.88096 1.88674 1.90043 1.91239 1.91410 1.91734 1.92453 1.93187 1.93651 1.94246 1.94662 1.95715 1.96168 1.97121 1.97739 1.98682 1.99109 1.99626 2.00492 2.01098 2.01945 2.02215 2.02751 2.03411 2.04053 2.04627 2.05529 2.07724 2.08241 2.09519 2.09711 2.10431 2.11750 2.13055 2.14270 2.16048 2.16359 2.17677 2.19476 2.20400 2.23811 2.24022 2.24468 2.26156 2.27325 2.28361 2.28483 2.30383 2.31611 2.32930 2.34320 2.34733 2.35192 2.35976 2.36837 2.39067 2.40531 2.41306 2.41884 2.42797 2.44479 2.45708 2.47140 2.48242 2.49108 2.49708 2.50944 2.51837 2.52491 2.53030 2.53946 2.54897 2.55356 2.56556 2.57944 2.61568 2.62085 2.62640 2.63691 2.64589 2.65665 2.66643 2.66943 2.67181 2.67897 2.68224 2.71076 2.71792 2.72271 2.72713 2.73801 2.74365 2.75081 2.75906 2.76455 2.77347 2.77566 2.78279 2.79065 2.80728 2.80881 2.80958 2.81608 2.82039 2.83692 2.84232 2.84704 2.85091 2.86688 2.86878 2.87683 2.88925 2.89054 2.90366 2.92135 2.92562 2.94020 2.94165 2.95142 2.95753 2.97477 2.98356 2.99550 3.00951 3.01535 3.03165 3.05997 3.06670 3.07649 3.09429 3.10881 3.11798 3.11882 3.12218 3.15643 3.15845 3.17480 3.18287 3.19393 3.20611 3.21722 3.23127 3.25423 3.28017 3.28421 3.30839 3.35646 3.37270 3.38312 3.38670 3.40232 3.41960 3.46171 3.48051 3.53303 3.55077 3.56269 3.58385 3.61319 3.62428 3.64512 3.65478 3.66515 3.69650 3.70826 3.73646 3.79019 3.80428 3.82838 3.84066 3.84831 3.85865 3.94921 3.99772 4.00889 4.04119 4.04555 4.11052 4.13626 4.14465 4.16321 4.18070 4.18844 4.22734 4.24742 4.31254 4.32045 4.53714 4.55605 4.84659 4.85573 5.10587 5.13896 5.16208 5.28807 5.42062 5.44172 5.67126 5.87847 5.89995 9.78762 9.80912 23.54105 23.59734 23.63077 23.80138 23.84167 23.87574 23.88850 23.95129 23.96577 23.96909 23.97326 23.98181 23.99473 24.01032 24.07894 24.08137 24.09781 24.10639 24.19103 24.19450 24.20114 25.93699 25.98098 26.00320 26.11539 26.61586 26.71837 49.93418 49.98683 50.03072 215.78396 215.80798 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 0.067667 0.231656 0.055053 -0.269055 -0.024558 0.469799 0.644248 -0.081698 -0.511300 -0.563796 -1.336532 -0.862010 0.199407 -0.052686 0.429683 0.707971 -0.352809 -0.928748 -0.165626 -0.226455 -0.702461 0.344158 -0.106431 0.010608 -0.500491 0.080756 0.187168 0.196053 0.166547 0.161618 0.150381 0.161186 0.160146 0.161184 0.198721 0.214728 0.214348 0.176362 0.155225 0.164408 0.159724 0.175331 0.158871 0.169369 0.163102 0.149179 -0.00000 0.4091 -4.0921 -2.3643 4.7437 -160.5023 -161.2933 -166.7842 -2.3358 6.0713 3.1554 2.3576 1.5666 -3.9243 -2.3358 6.0713 3.1554 105.8138 -64.6776 -6.7175 -15.0066 -58.8210 22.4741 -23.9545 8.9507 -27.2418 8.2715 -8572.3637 -5052.7102 -990.2742 -103.7995 214.0460 -130.8322 -73.0653 -32.2367 -4.1590 -2182.8207 -1668.4030 -1012.7486 31.8709 12.6307 -7.9255 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 VALENTIN 2023-05-12T00:00:00.000 0 Electronic spectrum Permethrin CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7137051 RMSD=1.295e-09 PG=C01 [X(C21H20Cl2O3)] 0 3.6138624287 0.0861088065 -1.6501824499 0 4.5327473741 0.7865756336 1.0446376609 0 -2.0698461902 -2.1717802681 0.9084887163 0 -1.3150517772 -1.9258017077 -1.2064300319 0 -2.4631248821 2.8613778211 0.7904439904 0 1.299036757 -3.1826899198 0.0870174499 0 1.4659444102 -1.6915296833 -0.1304327231 0 0.2370993632 -2.2132827702 0.611428829 0 2.1365635862 -3.8859836284 1.1382771189 0 1.0131370758 -4.040142706 -1.1294644933 0 2.4583596521 -0.8985541553 0.615536308 0 -1.0916416609 -2.0867372703 -0.0235365705 0 3.3915240416 -0.1209908241 0.0722789145 0 -3.4331291506 -1.9881047819 0.4666291676 0 -3.7943469236 -0.5332927481 0.2631839791 0 -2.9283771386 0.4919876735 0.6324941469 0 -5.0391096531 -0.2187111387 -0.2945514698 0 -3.2971079558 1.8184999143 0.413820826 0 -5.4058826831 1.1118399907 -0.4778885687 0 -4.5326188809 2.1441491468 -0.1320395213 0 -1.1119150106 2.7984307297 0.476991594 0 -0.6511711355 2.252105689 -0.7214406652 0 -0.229103609 3.3705999386 1.3897613463 0 0.7142717183 2.2801901079 -0.9975884049 0 1.1337007228 3.398619005 1.0964078776 0 1.6106644921 2.8525716767 -0.0950887951 0 1.2658151797 -1.3656201782 -1.1444856902 0 0.224727372 -2.0828208154 1.6864256464 0 1.6500510316 -4.8186942432 1.4399954976 0 3.1201755229 -4.1365592739 0.7279513041 0 2.2876382858 -3.2812433822 2.0342896635 0 1.9583826054 -4.3707860988 -1.5712574838 0 0.4463213183 -4.9319415091 -0.8420658869 0 0.4480515623 -3.5066681561 -1.8933417087 0 2.4420760105 -0.9517259046 1.6984286789 0 -3.6024072918 -2.5584435037 -0.4485337037 0 -4.0340095702 -2.4249181184 1.2656710314 0 -1.964004921 0.2765059531 1.0734124727 0 -5.7160357068 -1.0145076899 -0.5878323433 0 -6.371493152 1.3512178183 -0.9093239622 0 -4.7926454226 3.1844635403 -0.2871351304 0 -1.3468908632 1.8093477582 -1.4234517876 0 -0.6172569873 3.7862765803 2.312467267 0 1.0755600134 1.8519252068 -1.925372625 0 1.8231401741 3.8423983907 1.8062876605 0 2.6705879011 2.871387607 -0.3171027099 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:3.6139,.0861,-1.6502;4.5327,.7866,1.0446;-2.0698,-2.1718,.9085;-1.3151,-1.9258,-1.2064;-2.4631,2.8614,.7904;1.299,-3.1827,.087;1.4659,-1.6915,-.1304;.2371,-2.2133,.6114;2.1366,-3.886,1.1383;1.0131,-4.0401,-1.1295;2.4584,-.8986,.6155;-1.0916,-2.0867,-.0235;3.3915,-.121,.0723;-3.4331,-1.9881,.4666;-3.7943,-.5333,.2632;-2.9284,.492,.6325;-5.0391,-.2187,-.2946;-3.2971,1.8185,.4138;-5.4059,1.1118,-.4779;-4.5326,2.1441,-.132;-1.1119,2.7984,.477;-.6512,2.2521,-.7214;-.2291,3.3706,1.3898;.7143,2.2802,-.9976;1.1337,3.3986,1.0964;1.6107,2.8526,-.0951;1.2658,-1.3656,-1.1445;.2247,-2.0828,1.6864;1.6501,-4.8187,1.44;3.1202,-4.1366,.728;2.2876,-3.2812,2.0343;1.9584,-4.3708,-1.5713;.4463,-4.9319,-.8421;.4481,-3.5067,-1.8933;2.4421,-.9517,1.6984;-3.6024,-2.5584,-.4485;-4.034,-2.4249,1.2657;-1.964,.2765,1.0734;-5.716,-1.0145,-.5878;-6.3715,1.3512,-.9093;-4.7926,3.1845,-.2871;-1.3469,1.8093,-1.4235;-.6173,3.7863,2.3125;1.0756,1.8519,-1.9254;1.8231,3.8424,1.8063;2.6706,2.8714,-.3171; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF7 #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 CONF7 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 2628.4685525758 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 -0.0556640799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932074 0.000000 6.629435 7.236342 0.000000 5.342181 6.827961 2.259005 0.000000 7.112563 7.301483 5.049880 5.312501 0.000000 4.365928 5.208550 3.611942 3.175883 7.153980 0.000000 3.175404 4.114253 3.716425 2.991086 6.083960 1.516147 0.000000 4.669541 5.257320 2.326363 2.407577 5.751125 1.530513 1.527300 0.000000 5.073011 5.251978 4.548096 4.610164 8.173433 1.516977 2.622019 2.585239 0.000000 4.905188 6.357011 4.141113 3.145922 7.962502 1.515517 2.592119 2.640144 2.535449 0.000000 2.727312 2.706820 4.712916 4.314329 6.195861 2.615461 1.473149 2.581187 3.049844 3.873406 0.000000 5.432219 6.405519 1.353805 1.214516 5.198786 2.632238 2.590147 1.478089 3.874069 3.077168 3.797723 0.000000 1.749056 1.752584 5.893348 5.200413 6.609629 3.708466 2.493099 3.823449 4.109312 4.739268 1.330612 4.896133 0.000000 7.644825 8.455066 1.444824 2.699863 4.956132 4.895358 4.944225 3.679980 5.922376 5.150501 5.993241 2.394275 7.086432 0.000000 7.676340 8.467185 2.464744 3.200898 3.684283 5.743944 5.400658 4.381347 6.868917 6.111413 6.273269 3.130497 7.200221 1.512728 0.000000 6.940911 7.478304 2.812278 3.439501 2.419797 5.627773 4.965870 4.164033 6.713872 6.259412 5.563347 3.233233 6.374224 2.536364 1.391939 0.000000 8.763822 9.717226 3.752107 4.196938 4.159310 7.007344 6.671721 5.712924 8.184875 7.206255 7.583040 4.375554 8.439176 2.507852 1.399809 2.412405 0.000000 7.417736 7.922716 4.203951 4.535808 1.387432 6.800239 5.941649 5.365160 7.911432 7.435297 6.367769 4.506245 6.972523 3.809400 2.408499 1.394064 2.772470 0.000000 9.153262 10.059834 4.881941 5.147129 3.650941 7.982359 7.429779 6.639752 9.191231 8.256591 8.190456 5.389806 8.900389 3.793880 2.419235 2.784816 1.392301 2.396131 0.000000 8.538469 9.241669 5.076928 5.298259 2.376594 7.901355 7.120056 6.503089 9.080430 8.366345 7.660985 5.454585 8.244067 4.317731 2.805342 2.426467 2.421993 1.389424 1.395659 0.000000 5.849319 6.019302 5.080041 5.019317 1.388518 6.460540 5.212875 5.191838 7.461321 7.339117 5.141377 4.910785 5.382172 5.319687 4.282702 2.939965 5.012113 2.395688 4.711108 3.535565 0.000000 4.872845 5.669199 4.923421 4.258035 2.437249 5.830430 4.514834 4.743971 6.993294 6.521411 4.624213 4.416632 4.754468 5.208664 4.313639 3.180695 5.053828 2.911669 4.895590 3.927427 1.395348 0.000000 5.898943 5.428768 5.859858 5.997613 2.368404 6.854047 5.550616 5.657110 7.636598 7.925198 5.103681 5.702974 5.199607 6.311392 5.405600 4.018201 6.233476 3.574091 5.948878 4.726553 1.392797 2.426179 0.000000 3.694252 4.580647 5.586097 4.674627 3.691976 5.600123 4.134190 4.796658 6.678812 6.328769 3.968429 4.824951 3.752062 6.128883 5.461948 4.373068 6.311907 4.277429 6.252313 5.319543 2.403730 1.393370 2.788976 0.000000 4.966657 4.287070 6.428637 6.296738 3.649575 6.660318 5.246440 5.703730 7.353429 7.765579 4.522351 6.024579 4.305143 7.090088 6.359233 5.016393 7.288582 4.753395 7.104500 5.932112 2.405555 2.793713 1.394302 2.410731 0.000000 3.752924 3.755780 6.308521 5.712070 4.168933 6.046045 4.546543 5.296105 6.870654 6.995462 3.910821 5.630662 3.470093 7.013382 6.388003 5.167653 7.327487 5.041282 7.239380 6.184105 2.782561 2.422556 2.420306 1.394864 1.394750 0.000000 2.806523 4.482974 3.998904 2.641688 5.959569 2.195324 1.083777 2.204546 3.510191 2.686474 2.176693 2.708162 2.747409 5.006322 5.317851 4.919310 6.464508 5.778166 7.147987 6.853128 5.061829 4.116035 5.575748 3.690218 5.266596 4.360424 0.000000 5.227183 5.215780 2.424493 3.280882 5.698459 2.218549 2.234883 1.082955 2.684582 3.518798 2.745616 2.157965 4.059907 3.857044 4.536476 4.205054 5.925129 5.407694 6.825971 6.618643 5.203457 5.035534 5.480307 5.145819 5.587534 5.427036 3.100371 0.000000 6.120690 6.315481 4.596334 4.915713 8.736340 2.151806 3.504183 3.077519 1.094385 2.759334 4.086636 4.137921 5.193438 5.899017 7.027875 7.058145 8.301408 8.341448 9.414654 9.443405 8.159438 7.743619 8.402279 7.563839 8.240686 7.823449 4.330231 3.094718 0.000000 4.871363 5.131560 5.552412 5.319823 8.952557 2.153418 3.074325 3.467665 1.094828 2.810498 3.306859 4.744039 4.077784 6.901445 7.810900 7.616925 9.108731 8.760305 10.084315 9.937411 8.128201 7.559023 8.247006 7.066862 7.801330 7.197497 3.823974 3.676974 1.770192 0.000000 5.164617 4.750482 4.635300 5.031785 7.864394 2.186073 2.808628 2.714734 1.091500 3.494227 2.778347 4.132920 3.880109 6.070992 6.904969 6.588560 8.275496 7.734513 9.208718 8.980188 7.137547 6.844604 7.141178 6.526661 6.843373 6.528111 3.849461 2.410981 1.767331 1.769521 0.000000 4.755077 6.329980 5.216454 4.102002 8.799520 2.143872 3.081702 3.518772 2.758326 1.094530 4.133816 4.112781 4.776596 6.236870 7.154399 7.237645 8.236176 8.358707 9.245921 9.308535 8.063481 7.169007 8.572152 6.790611 8.255919 7.380845 3.113327 4.341986 3.059957 2.586694 3.780937 0.000000 5.988923 7.277360 4.124807 3.503152 8.477369 2.156432 3.470781 3.089907 2.805834 1.095072 4.737206 3.336242 5.714498 5.042717 6.209103 6.556060 7.252880 7.820420 8.420701 8.681304 7.995415 7.268396 8.623772 7.218783 8.580700 7.906473 3.671740 3.815739 2.582556 3.201107 3.793241 1.770013 0.000000 4.794740 6.614258 3.996497 2.465668 7.498644 2.179670 2.727395 2.826875 3.490797 1.089690 4.139815 2.807673 4.898010 4.789474 5.611551 5.811142 6.593613 6.906999 7.589642 7.735696 6.914206 5.978722 7.650760 5.861824 7.555906 6.710090 2.411143 3.859009 3.778538 3.795812 4.342946 1.769615 1.771041 0.000000 3.696401 2.796434 4.740251 4.847993 6.278948 2.979998 2.201108 2.763153 3.002828 4.424609 1.084319 4.091525 2.058139 6.091752 6.413110 5.662357 7.776723 6.500969 8.401495 7.847383 5.309090 5.068381 5.090479 4.549626 4.582551 4.287264 3.104361 2.489208 3.955697 3.397765 2.358666 4.755500 5.126331 4.837838 0.000000 7.778957 8.921853 2.083210 2.491312 5.675165 4.969975 5.151788 3.998058 6.100501 4.895135 6.373411 2.589802 7.424789 1.091542 2.155138 3.305763 2.749940 4.471521 4.089544 4.804148 5.979569 5.650279 7.064847 6.507500 7.765575 7.521976 5.060313 4.408087 6.021926 7.004833 6.432689 5.955458 4.709625 4.403728 6.612622 0.000000 8.561390 9.151605 2.012361 3.708522 5.535200 5.514057 5.721578 4.326106 6.342469 5.815438 6.700994 3.230163 7.865800 1.091023 2.154220 3.183029 2.883031 4.390361 4.175008 4.804017 6.036889 6.104651 6.934027 7.057376 7.787648 7.846395 5.917695 4.293123 6.170016 7.375718 6.425519 6.909655 5.549873 5.589134 6.655619 1.772740 0.000000 6.210219 6.516808 2.456116 3.235580 2.647783 4.856589 4.133638 3.355196 5.843388 5.687662 4.598666 2.747587 5.462780 2.766762 2.159258 1.082061 3.401887 2.142422 3.866632 3.396908 2.727981 2.974563 3.561373 3.934077 4.398170 4.558483 4.248222 3.276089 6.257543 6.741170 5.626485 6.631495 6.050343 5.378852 4.616573 3.610765 3.408750 0.000000 9.454467 10.533110 4.107670 4.536715 5.244384 7.373444 7.228306 6.189920 8.537455 7.397946 8.263309 4.780494 9.175062 2.696561 2.156081 3.395551 1.085143 3.857519 2.151659 3.403724 6.072090 6.028388 7.297018 7.236835 8.320531 8.299255 7.012801 6.450287 8.534820 9.463462 8.721950 8.433767 7.306543 6.775780 8.472645 2.621177 2.872968 4.301649 0.000000 10.092408 11.092306 5.849797 6.032804 4.521630 8.965826 8.443365 7.661061 10.198430 9.145928 9.238667 6.362467 9.922069 4.655997 3.401152 3.869177 2.148923 3.379484 1.084362 2.148108 5.628451 5.793875 6.862408 7.146946 8.033850 8.162835 8.109562 7.876590 10.389047 11.085492 10.252079 10.127503 9.271742 8.430512 9.475385 4.813067 4.945062 4.950980 2.475811 0.000000 9.062399 9.720413 6.126377 6.249286 2.586934 8.819820 7.935352 7.432457 10.001848 9.306533 8.370360 6.446121 8.833789 5.401102 3.888594 3.401564 3.412096 2.143322 2.169842 1.083477 3.778980 4.267285 4.865444 5.625708 6.089469 6.414781 7.625173 7.537457 10.418342 10.827766 9.865333 10.213087 9.676298 8.649627 8.566897 5.867171 5.869574 4.278845 4.309806 2.498133 0.000000 5.256428 6.458148 4.670117 3.741584 2.693340 5.848324 4.673338 4.778213 7.150784 6.314483 5.096090 4.147818 5.330665 4.727097 3.784540 2.909201 4.361183 2.679366 4.225639 3.453795 2.155269 1.082996 3.406042 2.156721 3.876701 3.405877 4.121223 5.224012 7.817412 7.741901 7.147020 7.010045 6.999900 5.630510 5.632578 5.011529 5.690430 2.994122 5.268951 5.071572 3.880127 0.000000 6.877224 6.093287 6.291233 6.745176 2.564999 7.562493 6.349319 6.294297 8.235644 8.703902 5.855479 6.338316 6.029553 6.684290 5.740396 4.360725 6.510703 3.828656 6.153831 4.899210 2.142311 3.399916 1.083899 3.872691 2.166779 3.410537 6.483712 5.962145 8.941332 8.902271 7.646283 9.394408 9.332181 8.485915 5.673203 7.535896 7.165816 3.958216 7.580027 7.029985 4.955197 4.289255 0.000000 3.104322 4.680606 5.840767 4.528038 4.573505 5.426509 3.991276 4.864596 6.590544 5.945909 3.991678 4.881271 3.639601 6.387157 5.847652 4.942026 6.658551 4.959150 6.682218 5.895177 3.384121 2.142708 3.872807 1.083847 3.395114 2.153502 3.316411 5.408441 7.493524 6.861671 6.595262 6.294991 6.898575 5.395305 4.781188 6.596649 7.387953 4.551221 7.492077 7.532706 6.236611 2.474269 4.956474 0.000000 5.409583 4.154532 7.220231 7.224739 4.512916 7.251375 5.873911 6.372950 7.763528 8.450396 4.929303 6.855571 4.601638 7.963531 7.285877 5.931270 8.246006 5.679091 8.058051 6.858341 3.386952 3.878229 2.146577 3.395851 1.084526 2.154097 6.011749 6.138201 8.670563 8.155297 7.142410 8.881582 9.268142 8.341877 4.835116 8.688588 8.595215 5.253110 9.282269 8.985129 6.970216 4.961210 2.492971 4.294898 0.000000 3.228722 3.109408 7.029035 6.299941 5.251835 6.220637 4.722947 5.712960 6.932920 7.153763 3.889385 6.230855 3.102531 7.841190 7.329663 6.157247 8.305941 6.103787 8.267481 7.242190 3.865648 3.403099 3.401589 2.154007 2.153603 1.083089 4.539844 5.877120 7.954008 7.099689 6.597770 7.384390 8.131107 6.935690 4.327907 8.297639 8.689514 5.490573 9.247104 9.188083 7.469857 4.300241 4.308316 2.483938 2.483911 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:-3.6279,.6427,1.723;-4.3718,1.6596,-.9246;1.5969,-2.4316,-.9602;.87,-2.185,1.1643;2.8776,2.4339,-.5263;-1.9087,-2.8738,-.2107;-1.8105,-1.393,.0993;-.6844,-2.0791,-.6712;-2.844,-3.3507,-1.3057;-1.796,-3.8414,.9502;-2.6361,-.3915,-.5976;.6371,-2.2307,-.0268;-3.4232,.5052,-.0086;2.9651,-2.5215,-.5049;3.5766,-1.1696,-.21;2.9118,.0143,-.5161;4.85,-1.1169,.369;3.5077,1.2379,-.214;5.4452,.1131,.6361;4.7741,1.3039,.3537;1.5327,2.5938,-.2202;.9663,2.0661,.9406;.7779,3.3691,-1.0972;-.3759,2.3203,1.2152;-.562,3.6217,-.8055;-1.1442,3.0976,.3484;-1.5691,-1.1708,1.1322;-.6348,-1.8873,-1.7359;-2.5272,-4.335,-1.6643;-3.8618,-3.4465,-.914;-2.8732,-2.675,-2.1624;-2.7907,-4.0246,1.3685;-1.3931,-4.8007,.6087;-1.1552,-3.4651,1.7472;-2.6152,-.3803,-1.6816;3.0181,-3.1678,.3731;3.4892,-3.0086,-1.3285;1.9304,.0017,-.9717;5.3706,-2.0371,.6132;6.4322,.1496,1.0837;5.2129,2.2696,.5742;1.5628,1.4642,1.615;1.2459,3.7646,-1.9913;-.8198,1.9073,2.1135;-1.152,4.224,-1.4877;-2.1867,3.2915,.569; 0.2325852 0.1342618 0.0955278 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= 1323 1323 1323 1323 1323 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71931531516 -1958.79586046035 -0.076545145183 -1958.79552079617 0.000339664174 -1958.79637063356 -0.000849837386 -1958.79640395611 -0.000033322554 -1958.79640867207 -0.000004715952 -1958.79640933642 -0.000000664349 -1958.79640936252 -0.000000026100 -1958.79640936483 -0.000000002313 -1958.79640936522 -0.000000000388 -1958.79640936529 -0.000000000073 -1958.79640936514 0.000000000149 -1958.79640937 12 1.951719907462e+03 -9.862172142092e+03 3.323245314897e+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. PT54602.200S 2023-05-12T12:09:28.000 -101.57034 -101.56919 -19.17625 -19.16759 -19.11984 -10.31058 -10.28490 -10.23942 -10.23853 -10.23312 -10.20661 -10.19907 -10.19737 -10.19430 -10.19336 -10.17990 -10.17674 -10.17635 -10.17603 -10.17447 -10.17437 -10.17388 -10.17384 -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 -0.89077 -0.87007 -0.85538 -0.84020 -0.78955 -0.77098 -0.76358 -0.75187 -0.74459 -0.73301 -0.71371 -0.69296 -0.65459 -0.63831 -0.61705 -0.60774 -0.58817 -0.58110 -0.56050 -0.55313 -0.54730 -0.51774 -0.51112 -0.49896 -0.49056 -0.48658 -0.47797 -0.47736 -0.47461 -0.46793 -0.45108 -0.44545 -0.44065 -0.43585 -0.43488 -0.42677 -0.41834 -0.41028 -0.40969 -0.40322 -0.40211 -0.39788 -0.38593 -0.37920 -0.37854 -0.37253 -0.36553 -0.35990 -0.35872 -0.35353 -0.34704 -0.34501 -0.33691 -0.33107 -0.32307 -0.32047 -0.31862 -0.29901 -0.28803 -0.26654 -0.25940 -0.25462 -0.24572 -0.22902 -0.03004 -0.02738 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0.71541 0.71924 0.72444 0.72557 0.72841 0.73147 0.73755 0.74126 0.74229 0.74704 0.74782 0.75463 0.76236 0.76622 0.76753 0.77157 0.77664 0.77964 0.78120 0.78823 0.79262 0.79486 0.79901 0.80537 0.80916 0.81305 0.81788 0.82133 0.82739 0.83222 0.83614 0.84506 0.84906 0.85362 0.85646 0.86062 0.86101 0.86455 0.87144 0.87529 0.87962 0.88278 0.88656 0.89558 0.89886 0.90627 0.91018 0.91635 0.92010 0.92812 0.93196 0.93690 0.94455 0.95111 0.95147 0.96189 0.97143 0.97766 0.98130 0.98297 0.98845 0.99310 0.99985 1.00507 1.01027 1.01305 1.01461 1.01983 1.02260 1.03302 1.04300 1.04659 1.05137 1.05470 1.06081 1.07143 1.07798 1.08148 1.08507 1.09198 1.09212 1.09497 1.10343 1.10680 1.11182 1.11342 1.11729 1.12213 1.12738 1.13048 1.13528 1.13990 1.14395 1.14804 1.15139 1.15689 1.16169 1.16705 1.16854 1.17473 1.17563 1.17704 1.18233 1.18376 1.18828 1.18905 1.19742 1.20099 1.20306 1.20598 1.20941 1.21348 1.21365 1.21854 1.22649 1.23066 1.23129 1.23362 1.23737 1.24205 1.24476 1.24793 1.25081 1.25399 1.25683 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1.91169 1.91530 1.91842 1.92867 1.93695 1.94351 1.94853 1.95400 1.97635 1.97851 1.98815 1.99377 2.00270 2.00911 2.01366 2.01696 2.02054 2.03055 2.03310 2.04391 2.04764 2.05462 2.06460 2.06942 2.07387 2.07965 2.08154 2.08904 2.09196 2.09517 2.10488 2.10832 2.11905 2.12395 2.12729 2.14006 2.15059 2.15356 2.15822 2.16362 2.16926 2.17262 2.18257 2.19247 2.20161 2.20741 2.21588 2.22598 2.22964 2.24280 2.25033 2.25249 2.26367 2.27513 2.28441 2.28920 2.30570 2.31611 2.32063 2.32468 2.33778 2.34618 2.36808 2.37381 2.38903 2.39559 2.40142 2.40643 2.40831 2.41710 2.42197 2.42945 2.43377 2.44685 2.44997 2.45593 2.46302 2.46721 2.48270 2.49508 2.49746 2.50731 2.50759 2.51577 2.53533 2.54113 2.54905 2.56381 2.57739 2.58192 2.60662 2.62363 2.63871 2.65336 2.66025 2.66954 2.68196 2.69067 2.69801 2.71771 2.73798 2.75500 2.76444 2.78015 2.78477 2.79347 2.80232 2.81249 2.81509 2.81861 2.82352 2.82657 2.83051 2.83295 2.84008 2.85358 2.85528 2.86674 2.87034 2.87364 2.87815 2.89313 2.89348 2.90451 2.90962 2.91232 2.91621 2.92391 2.92997 2.93441 2.93742 2.93891 2.94720 2.95384 2.96506 2.96595 2.97022 2.97832 2.98163 2.98742 2.99359 3.00098 3.00552 3.00772 3.01599 3.01927 3.02365 3.03419 3.03525 3.03670 3.04669 3.05187 3.05502 3.06530 3.07483 3.08375 3.08489 3.09498 3.10401 3.10818 3.12084 3.12540 3.12967 3.14807 3.15496 3.16018 3.16393 3.16870 3.16930 3.18558 3.18598 3.19763 3.20331 3.20817 3.21447 3.22432 3.23000 3.23256 3.24693 3.24800 3.25323 3.26134 3.26540 3.26856 3.27817 3.27841 3.28895 3.29076 3.30227 3.30534 3.31658 3.31949 3.32561 3.33471 3.33588 3.34069 3.34497 3.34921 3.36152 3.36631 3.37745 3.38251 3.38828 3.39082 3.40176 3.40642 3.41273 3.41915 3.42775 3.43166 3.43695 3.44243 3.46681 3.47612 3.48819 3.49680 3.50186 3.50757 3.51696 3.52152 3.52788 3.53556 3.54304 3.55210 3.55743 3.56126 3.56969 3.57735 3.58301 3.59135 3.60072 3.60660 3.61035 3.62234 3.62773 3.63514 3.64303 3.65304 3.66110 3.66819 3.67625 3.68422 3.68813 3.68947 3.69183 3.70545 3.71346 3.71845 3.72855 3.73176 3.74603 3.75233 3.76093 3.76706 3.77880 3.78900 3.79371 3.80062 3.80664 3.81461 3.82377 3.82929 3.84569 3.84936 3.85754 3.86446 3.87129 3.88604 3.88940 3.90054 3.90149 3.91958 3.93407 3.94208 3.95543 3.96962 3.99105 4.00223 4.01279 4.02672 4.03961 4.04632 4.05301 4.07012 4.09934 4.11473 4.13675 4.15148 4.16863 4.18302 4.18428 4.19749 4.21181 4.21541 4.22476 4.23524 4.24330 4.24878 4.27712 4.28760 4.29345 4.30653 4.31235 4.32236 4.32976 4.33667 4.33837 4.34694 4.34977 4.35706 4.36070 4.36813 4.37240 4.38246 4.38412 4.39090 4.39636 4.40117 4.40596 4.41152 4.41540 4.43962 4.44200 4.45010 4.47284 4.47910 4.48062 4.49160 4.49273 4.49586 4.51306 4.52049 4.52424 4.53003 4.54462 4.54555 4.55030 4.55554 4.56929 4.57025 4.58057 4.58459 4.59053 4.59471 4.60629 4.61324 4.62426 4.63514 4.64407 4.65219 4.67261 4.67347 4.69036 4.70781 4.72993 4.73276 4.73884 4.76552 4.77190 4.77889 4.78207 4.80560 4.81790 4.83565 4.84696 4.86349 4.88843 4.89329 4.90986 4.92880 4.96072 4.97685 5.00002 5.00439 5.02113 5.09149 5.11401 5.13284 5.16368 5.18350 5.19508 5.20492 5.20966 5.21995 5.22807 5.24567 5.25759 5.28091 5.30189 5.30241 5.31488 5.33006 5.33549 5.36083 5.37186 5.38861 5.41370 5.44032 5.47891 5.49149 5.50836 5.52287 5.53034 5.55032 5.57342 5.57475 5.58648 5.62535 5.63145 5.64097 5.68795 5.70203 5.73742 5.75123 5.76049 5.79446 5.79698 5.80531 5.83266 5.83882 5.85551 5.86097 5.88514 5.90766 5.91922 5.94131 5.94233 5.94868 5.97132 5.98053 5.99324 6.00478 6.02620 6.02902 6.03202 6.13266 6.16742 6.21227 6.22451 6.36108 6.43211 6.48529 6.55394 6.65395 6.69375 6.77715 6.83173 6.96007 7.06773 7.10175 7.11221 7.11751 7.13790 7.14550 7.16403 7.18356 7.19062 7.19412 7.19783 7.22337 7.22659 7.23481 7.23896 7.25933 7.28588 7.28654 7.29840 7.31328 7.32075 7.32562 7.33997 7.34201 7.34957 7.35278 7.35990 7.37414 7.38633 7.40119 7.41814 7.43272 7.43794 7.44935 7.45423 7.46103 7.46508 7.47303 7.48975 7.49426 7.50811 7.52205 7.54116 7.56196 7.56603 7.58829 7.59796 7.62592 7.62946 7.63672 7.64749 7.67352 7.67880 7.70247 7.70746 7.71072 7.72899 7.75538 7.81104 7.83055 7.83762 7.87226 7.87919 7.90733 7.91389 7.94697 7.95507 7.95818 7.96279 7.96987 7.98040 7.98421 8.01150 8.02128 8.03542 8.04566 8.06343 8.09709 8.10507 8.12614 8.13253 8.14555 8.16977 8.19395 8.22993 8.27419 8.28522 8.29349 8.29965 8.30688 8.34150 8.38986 8.42994 8.46217 8.48278 8.52031 8.54114 8.59112 8.61402 8.68127 8.70802 8.73450 8.76875 9.04260 9.38620 9.40485 10.06415 10.07742 14.43571 14.44605 14.47067 14.48238 14.48779 14.49489 14.58464 14.63178 14.69913 14.81029 14.97034 15.06804 15.10159 15.11651 15.22045 23.99586 24.03636 24.07132 24.33405 24.42395 24.45103 24.58370 24.67857 24.74938 24.96825 24.97570 24.98336 24.99238 25.16767 25.38427 25.39412 25.41012 25.41685 25.72500 25.80346 25.81111 26.19185 26.24237 26.60793 26.71804 27.89445 28.41569 50.25396 50.29539 50.51028 216.08389 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 -0.905602 -0.731991 -0.567452 -0.789097 -0.829718 0.422400 0.297346 -0.126759 -0.485433 -0.543655 0.357863 0.442126 0.711103 0.276865 0.955305 -0.537040 -0.817456 0.664235 -0.094978 -0.445157 0.453980 -0.338488 -0.271261 0.430692 -0.271334 -0.433362 0.150940 0.138063 0.152316 0.156384 0.158573 0.149874 0.154753 0.169918 0.177792 0.184214 0.185405 0.176407 0.150241 0.151951 0.161550 0.171124 0.157009 0.146941 0.151526 0.131886 -0.00000 0.4331 -3.9669 -2.4301 4.6722 -160.3848 -160.8598 -166.3419 -1.7850 5.5726 3.3440 2.1440 1.6690 -3.8130 -1.7850 5.5726 3.3440 100.8807 -62.4037 -6.7660 -14.0401 -56.6742 21.2870 -23.3478 8.6445 -27.3486 8.0516 -8569.7142 -5044.7516 -989.5125 -96.2060 202.4525 -125.1141 -68.4720 -33.2908 -3.2202 -2181.1208 -1664.1246 -1011.6262 31.0513 9.7742 -8.4376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 VALENTIN 2023-05-12T00:00:00.000 0 Single Point Permethrin CONF7octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7964094 RMSD=4.063e-09 Dipole=-0.4440296,-1.5622738,0.8608199 Quadrupole=2.0637445,1.1706221,-3.2343666,0.9447949,3.6894103,-2.9353572 PG=C01 [X(C21H20Cl2O3)] 0 3.6138624287 0.0861088065 -1.6501824499 0 4.5327473741 0.7865756336 1.0446376609 0 -2.0698461902 -2.1717802681 0.9084887163 0 -1.3150517772 -1.9258017077 -1.2064300319 0 -2.4631248821 2.8613778211 0.7904439904 0 1.299036757 -3.1826899198 0.0870174499 0 1.4659444102 -1.6915296833 -0.1304327231 0 0.2370993632 -2.2132827702 0.611428829 0 2.1365635862 -3.8859836284 1.1382771189 0 1.0131370758 -4.040142706 -1.1294644933 0 2.4583596521 -0.8985541553 0.615536308 0 -1.0916416609 -2.0867372703 -0.0235365705 0 3.3915240416 -0.1209908241 0.0722789145 0 -3.4331291506 -1.9881047819 0.4666291676 0 -3.7943469236 -0.5332927481 0.2631839791 0 -2.9283771386 0.4919876735 0.6324941469 0 -5.0391096531 -0.2187111387 -0.2945514698 0 -3.2971079558 1.8184999143 0.413820826 0 -5.4058826831 1.1118399907 -0.4778885687 0 -4.5326188809 2.1441491468 -0.1320395213 0 -1.1119150106 2.7984307297 0.476991594 0 -0.6511711355 2.252105689 -0.7214406652 0 -0.229103609 3.3705999386 1.3897613463 0 0.7142717183 2.2801901079 -0.9975884049 0 1.1337007228 3.398619005 1.0964078776 0 1.6106644921 2.8525716767 -0.0950887951 0 1.2658151797 -1.3656201782 -1.1444856902 0 0.224727372 -2.0828208154 1.6864256464 0 1.6500510316 -4.8186942432 1.4399954976 0 3.1201755229 -4.1365592739 0.7279513041 0 2.2876382858 -3.2812433822 2.0342896635 0 1.9583826054 -4.3707860988 -1.5712574838 0 0.4463213183 -4.9319415091 -0.8420658869 0 0.4480515623 -3.5066681561 -1.8933417087 0 2.4420760105 -0.9517259046 1.6984286789 0 -3.6024072918 -2.5584435037 -0.4485337037 0 -4.0340095702 -2.4249181184 1.2656710314 0 -1.964004921 0.2765059531 1.0734124727 0 -5.7160357068 -1.0145076899 -0.5878323433 0 -6.371493152 1.3512178183 -0.9093239622 0 -4.7926454226 3.1844635403 -0.2871351304 0 -1.3468908632 1.8093477582 -1.4234517876 0 -0.6172569873 3.7862765803 2.312467267 0 1.0755600134 1.8519252068 -1.925372625 0 1.8231401741 3.8423983907 1.8062876605 0 2.6705879011 2.871387607 -0.3171027099