Gaussian 16 GINC-VELLON APULGAR Optimization bromoxynil CONF1 octanol EM64L-G16RevC.01 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 14 14 65 65 312 (5D, 7F) 6-311+G(d,p) 36 36 C1[X(C7H3Br2NO)] C1[X(C7H3Br2NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 273.8889999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8181,.8374,-.0009;-2.8505,.8037,-.0013;.0835,1.9446,.0007;.0053,-4.752,.0029;-.0054,.6229,.0013;.0013,-2.1765,-.0008;1.195,-.103,.0008;-1.2008,-.1082,.001;1.2083,-1.4809,-.0002;-1.207,-1.4892,-.0001;.0036,-3.6005,-.0005;2.1426,-2.026,-.0018;-2.1382,-2.0398,-.0018;-.7715,2.3949,.0008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011676/Gau-11372.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011676/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/octanol/C #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 bromoxynil CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1.8759 1.8849 1.3246 0.9663 1.1516 1.4028 1.4012 1.3931 1.39 1.424 1.378 1.3811 1.0817 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 113.9292 117.3133 125.2978 117.3889 120.4141 119.8602 119.7256 118.7506 119.5335 121.7158 119.6199 118.6738 121.7062 119.4006 119.784 120.8154 119.3744 119.7724 120.8532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 4 4 11 11 6 6 13 13 -1 -2 179.9863 estimate D2E/DX2|estimate D2E/DX2 179.8093 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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 13 179.9795 0.0456 -0.008 -179.9252 179.9312 0.014 0.0372 179.9111 -179.8966 -0.0227 -0.0092 -179.9342 -179.939 0.136 0.0008 179.9251 179.9307 -0.145 -179.915 0.0092 0.0015 179.9257 179.8906 -0.0328 0.0156 -179.9078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 327 A 312 A 536 327 1110.1309764903 14 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= 312 RedAO= T EigKep= 1.68D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 7 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02086 0.02185 0.02198 0.02198 0.02209 0.02255 0.02257 0.02288 0.02304 0.02688 0.06619 0.08588 0.14739 0.15244 0.16035 0.18566 0.19422 0.21932 0.23468 0.24037 0.24806 0.25016 0.26230 0.30563 0.35683 0.35799 0.38043 0.41636 0.42754 0.44724 0.46952 0.48571 0.49638 0.54241 0.55595 1.33526 -2.97941872e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.61134 3.62694 2.53685 1.83199 2.18418 2.65973 2.65870 2.64826 2.64436 2.69452 2.61443 2.61614 2.04463 2.04468 1.95151 2.06443 2.17063 2.04813 2.10059 2.09189 2.09070 2.07837 2.08141 2.12341 2.07650 2.07646 2.13023 2.08522 2.09418 2.10379 2.07880 2.09734 2.10704 3.14130 3.14168 -3.14155 0.00005 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00003 -0.00003 0.00007 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00006 0.00000 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00005 -0.00008 0.00003 0.00000 -0.00000 -0.00000 0.00005 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00016 -0.00014 0.00010 0.00000 0.00002 -0.00009 0.00004 -0.00003 0.00005 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00006 -0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00013 -0.00012 0.00016 0.00000 -0.00000 -0.00012 -0.00000 -0.00007 0.00006 0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00000 0.00004 -0.00008 0.00004 0.00003 0.00004 -0.00006 0.00005 -0.00005 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00004 0.00007 0.00002 -0.00009 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 3.61121 3.62681 2.53701 1.83200 2.18418 2.65961 2.65870 2.64819 2.64442 2.69453 2.61449 2.61609 2.04464 2.04468 1.95151 2.06447 2.17055 2.04817 2.10062 2.09193 2.09064 2.07843 2.08136 2.12340 2.07651 2.07646 2.13022 2.08519 2.09422 2.10378 2.07877 2.09731 2.10710 3.14132 3.14159 -3.14156 0.00004 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.000163 0.000049 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.636425e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1.911 1.9193 1.3424 0.9694 1.1558 1.4075 1.4069 1.4014 1.3993 1.4259 1.3835 1.3844 1.082 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 111.8135 118.2832 124.3679 117.349 120.3551 119.8565 119.7884 119.082 119.2559 121.6622 118.9746 118.9725 122.0529 119.4742 119.9876 120.5382 119.1067 120.1689 120.7244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 4 11 6 13 -1 179.9835 -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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 -179.9976 0.0031 0.0006 -179.9994 -180.0001 0.0 -0.0007 179.9994 180.0 0.0001 0.0003 180.0001 -179.9997 0.0001 -0.0002 -180.0001 -180.0002 -0.0002 -180.0001 0.0001 -0.0002 180.0 -179.9999 0.0 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0136213972 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 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8181,.8374,-.0009;-2.8505,.8037,-.0013;.0835,1.9446,.0007;.0052,-4.752,.0028;-.0054,.6229,.0013;.0013,-2.1765,-.0008;1.195,-.103,.0008;-1.2008,-.1082,.0011;1.2083,-1.4809,-.0002;-1.207,-1.4892,-.0001;.0036,-3.6005,-.0005;2.1426,-2.026,-.0018;-2.1382,-2.0398,-.0018;-.7715,2.3949,.0008; 0.000000 5.668721 0.000000 2.950266 3.147971 0.000000 6.257363 6.246711 6.697054 0.000000 2.831705 2.850794 1.324637 5.374958 0.000000 4.125331 4.124805 4.121858 2.575564 2.799397 0.000000 1.875911 4.145831 2.329792 4.798860 1.402831 2.392541 0.000000 4.128664 1.884934 2.421352 4.797939 1.401185 2.392271 2.395774 0.000000 2.822440 4.657582 3.605397 3.485371 2.428806 1.393111 1.377951 2.772744 0.000000 4.649179 2.821091 3.668255 3.480734 2.429978 1.390045 2.773271 1.381082 2.415298 0.000000 5.255145 5.248111 5.545610 1.151568 4.223395 1.423999 3.694820 3.694179 2.438017 2.433718 0.000000 2.942049 5.739191 4.472748 3.464045 3.410410 2.146616 2.143827 3.854419 1.081715 3.392337 2.655981 0.000000 5.730943 2.931394 4.561926 3.456920 3.411572 2.143814 3.855035 2.147121 3.392837 1.081808 2.650074 4.280813 0.000000 3.912960 2.618044 0.966343 7.189041 1.930513 4.636256 3.179096 2.539611 4.352180 3.908470 6.045293 5.294970 4.640566 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.834,-.9094,-.0004;2.8347,-.9157,-.0005;-.1073,-2.0358,.0016;.0182,4.6601,.0018;-.009,-.7148,.0018;.004,2.0846,-.001;-1.2043,.0196,.001;1.1914,.0078,.0014;-1.2079,1.3975,-.0004;1.2074,1.3888,-.0001;.0117,3.5086,-.0012;-2.1383,1.9492,-.0022;2.1424,1.9328,-.0019;.7445,-2.4922,.0019; 0.6588009 0.3750709 0.2390017 -482.85894 -482.84565 -62.51188 -62.49858 -56.33220 -56.32830 -56.32828 -56.31900 -56.31508 -56.31481 -19.19034 -14.32835 -10.28736 -10.25823 -10.25300 -10.23323 -10.23027 -10.21863 -10.21664 -8.72179 -8.70851 -6.55322 -6.54030 -6.54027 -6.53999 -6.52705 -6.52632 -2.66421 -2.66051 -2.66022 -2.65122 -2.64999 -2.64997 -2.64748 -2.64694 -2.63641 -2.63641 -1.11517 -0.93608 -0.91372 -0.85986 -0.83165 -0.77847 -0.75434 -0.68733 -0.64608 -0.59424 -0.56261 -0.53646 -0.47013 -0.46919 -0.45416 -0.44105 -0.42694 -0.41267 -0.39040 -0.38499 -0.36788 -0.36166 -0.35875 -0.32503 -0.31891 -0.30475 -0.26910 -0.25672 -0.06300 -0.05116 -0.04169 -0.01244 -0.00996 0.00981 0.01543 0.01843 0.03339 0.03672 0.03804 0.04805 0.05328 0.05436 0.06111 0.06640 0.06970 0.07384 0.07758 0.09428 0.09594 0.10844 0.11439 0.11571 0.12003 0.12272 0.12853 0.14402 0.14427 0.16034 0.16326 0.16383 0.16661 0.17460 0.18619 0.18734 0.19133 0.20789 0.21443 0.22029 0.22486 0.23009 0.23636 0.24347 0.24678 0.24770 0.25195 0.25359 0.26780 0.27350 0.27538 0.28806 0.28872 0.29879 0.30510 0.30879 0.32876 0.35995 0.37034 0.37584 0.41133 0.41307 0.42285 0.42874 0.45291 0.48517 0.48793 0.51387 0.52216 0.52763 0.53682 0.53725 0.56113 0.57034 0.57115 0.58166 0.58828 0.59393 0.60942 0.61336 0.61642 0.63198 0.63230 0.65205 0.66781 0.69023 0.70710 0.71129 0.71661 0.72148 0.73219 0.74188 0.76174 0.76465 0.77177 0.79871 0.82892 0.84211 0.85070 0.87282 0.88640 0.89352 0.89826 0.90393 0.91692 0.94938 0.95909 0.97307 0.99146 1.00996 1.06125 1.06628 1.06846 1.07240 1.07313 1.09121 1.12577 1.16322 1.16657 1.18437 1.20038 1.23805 1.26732 1.28812 1.29288 1.33139 1.39886 1.42698 1.46208 1.51810 1.51870 1.53696 1.58593 1.60709 1.61026 1.62948 1.68337 1.70326 1.72976 1.76947 1.77932 1.79070 1.83036 1.86749 1.88110 1.88778 1.92935 1.93850 1.94843 2.00473 2.01410 2.03277 2.05184 2.07043 2.07104 2.10077 2.12326 2.12925 2.14396 2.19567 2.25153 2.27310 2.30513 2.31473 2.35047 2.38488 2.49447 2.53335 2.58476 2.59799 2.62419 2.63798 2.67344 2.72448 2.74464 2.75036 2.76114 2.80207 2.84489 2.84787 2.95697 2.97555 2.99923 3.04370 3.04510 3.06216 3.06258 3.11384 3.13534 3.15508 3.19229 3.20359 3.32269 3.38499 3.41582 3.58872 3.60706 3.66668 3.89590 3.90732 3.97516 4.03498 4.03547 4.07741 4.11345 4.12938 4.15081 4.19144 4.19784 4.20820 4.22147 4.37985 4.40065 4.56224 4.57722 4.60764 4.82070 4.97840 5.40714 5.76759 6.74952 6.76255 7.53660 7.55509 7.67392 7.68841 7.73932 7.75581 23.45600 23.84842 23.88619 23.98122 24.06875 24.14283 24.46825 35.89403 48.00007 48.01287 49.92918 289.73386 289.75297 289.87579 289.88747 289.96119 289.97742 1020.812531020 .82523 1-A. 1.8028 -4.7059 -0.0070 5.0394 -83.0222 -114.3698 -89.5709 -4.2119 0.0022 -0.0328 12.6321 -18.7155 6.0834 -4.2119 0.0022 -0.0328 5.8668 -268.1419 -0.0298 10.4087 -21.8258 -0.0507 0.4291 -25.7570 -0.1275 -0.0069 -1987.8400 -2879.4510 -103.0162 -2.0262 -0.0217 -35.3572 -0.5556 -0.0056 0.0052 -620.4001 -377.4278 -345.8166 0.0046 0.0177 -0.8511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8655,.8436,0;-2.8676,.8396,0;.0704,1.9666,0;.0047,-4.7677,0;.0019,.6259,0;.0019,-2.186,0;1.2056,-.1035,0;-1.1985,-.108,0;1.2165,-1.4869,0;-1.2133,-1.4923,0;.0036,-3.6119,.0001;2.1527,-2.0293,0;-2.1493,-2.0351,0;-.81,2.3723,0; 0.000000 5.733057 0.000000 3.012220 3.146718 0.000000 6.298473 6.300179 6.734613 0.000000 2.871895 2.877373 1.342442 5.393604 0.000000 4.168743 4.169970 4.153164 2.581694 2.811910 0.000000 1.911038 4.180934 2.360863 4.816379 1.407470 2.405393 0.000000 4.173915 1.919292 2.431862 4.812585 1.406923 2.399875 2.404132 0.000000 2.854881 4.700256 3.638687 3.497450 2.437062 1.401400 1.383496 2.780968 0.000000 4.700324 2.859085 3.689417 3.494567 2.441998 1.399335 2.789290 1.384403 2.429836 0.000000 5.295417 5.297169 5.578876 1.155817 4.237787 1.425878 3.708624 3.704421 2.446753 2.444130 0.000000 2.960009 5.782207 4.505888 3.480326 3.417051 2.156455 2.146141 3.862926 1.081974 3.408593 2.668885 0.000000 5.782309 2.963110 4.576106 3.479498 3.421759 2.156539 3.871281 2.148928 3.410166 1.081998 2.668615 4.302010 0.000000 3.980761 2.565655 0.969450 7.186364 1.925921 4.630091 3.192532 2.510523 4.358950 3.885593 6.039280 5.305859 4.606417 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.864,-.9338,0;2.869,-.9124,0;-.0656,-2.0483,0;-.0203,4.6862,0;-.0011,-.7074,0;-.0097,2.1045,0;-1.207,.0183,0;1.1971,.0301,0;-1.2221,1.4017,0;1.2077,1.4144,0;-.0157,3.5304,0;-2.16,1.9413,0;2.142,1.9601,0;.8161,-2.4514,0; 0.6495878 0.3669846 0.2345025 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= 325 325 325 325 325 MxSgAt= 14 MxSgA2= 14. 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= 312 RedAO= T EigKep= 1.74D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 325 325 325 325 325 MxSgAt= 14 MxSgA2= 14. 1 7.09292252e-01 -1.85144159e+00 -2.74601449e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 8 7 6 6 6 6 6 6 6 1 1 1 0.012913219 0.006390460 0.000016247 -0.010748755 0.007443494 0.000027625 0.001831289 0.015710556 0.000038261 0.000038015 -0.010060502 -0.000091866 -0.000383041 -0.008862559 -0.000035551 0.000271757 -0.005872258 0.000023066 -0.004244981 -0.004218544 -0.000024281 0.003806010 -0.003710617 -0.000065760 0.005063098 -0.002503449 -0.000074075 -0.005299424 -0.002058210 -0.000066436 0.000022364 0.007762023 0.000149746 0.000545906 0.000442291 0.000048988 -0.000538783 0.000473223 0.000053073 -0.003276674 -0.000935909 0.000000961 0.015710556 0.004986619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -5546.93164353406 -5546.93164462771 -0.000001093649 -5546.93164462558 0.000000002131 -5546.93164464887 -0.000000023286 -5546.93164465032 -0.000000001456 -5546.93164465042 -0.000000000097 -5546.93164465063 -0.000000000210 -5546.93164465063 -0.000000000005 -5546.93164465058 0.000000000054 -5546.93164465051 0.000000000066 -5546.93164465 10 5.539134321108e+03 -1.543167276987e+04 3.245826363553e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324401054 LenY= 11324293684 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) PT3336.300S Tue Apr 4 15:44:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.065861 -0.111468 -0.144546 -0.281557 -1.565398 2.520416 1.235840 1.345593 -1.142114 -1.107111 -1.352858 0.191676 0.193200 0.284189 -0.00000 -482.86033 -482.84689 -62.51309 -62.49960 -56.33349 -56.32952 -56.32946 -56.32012 -56.31607 -56.31584 -19.19102 -14.33052 -10.29127 -10.26306 -10.25837 -10.23771 -10.23271 -10.22280 -10.22086 -8.72276 -8.70925 -6.55425 -6.54126 -6.54113 -6.54084 -6.52766 -6.52703 -2.66515 -2.66152 -2.66114 -2.65196 -2.65087 -2.65084 -2.64820 -2.64774 -2.63702 -2.63701 -1.10901 -0.93516 -0.91138 -0.85419 -0.82836 -0.77846 -0.75571 -0.68541 -0.64580 -0.59159 -0.56266 -0.53443 -0.47108 -0.46552 -0.45462 -0.44016 -0.42602 -0.41146 -0.39138 -0.38607 -0.36620 -0.35944 -0.35860 -0.32632 -0.31886 -0.30598 -0.27191 -0.25921 -0.06670 -0.05340 -0.05205 -0.02005 -0.01008 0.00943 0.01436 0.01615 0.03366 0.03632 0.03802 0.04716 0.05080 0.05404 0.06049 0.06574 0.06895 0.07332 0.07547 0.09289 0.09563 0.10802 0.11364 0.11383 0.11883 0.12224 0.12747 0.14154 0.14301 0.15987 0.16221 0.16277 0.16578 0.17355 0.18578 0.18666 0.19021 0.20497 0.21396 0.21608 0.22274 0.22911 0.23606 0.24414 0.24630 0.24654 0.25065 0.25219 0.26692 0.27201 0.27499 0.28776 0.28844 0.29564 0.30161 0.30654 0.32421 0.35601 0.36572 0.37516 0.40769 0.41164 0.42239 0.42249 0.44574 0.48079 0.48505 0.50806 0.52004 0.52459 0.53402 0.53754 0.55838 0.56864 0.57052 0.57699 0.58782 0.58989 0.60790 0.60798 0.61076 0.62721 0.63013 0.65089 0.66475 0.68835 0.70263 0.70524 0.71699 0.72048 0.72963 0.74139 0.75879 0.76279 0.76405 0.79522 0.82651 0.83731 0.84342 0.86838 0.88458 0.89120 0.89654 0.90281 0.91211 0.94646 0.95208 0.97217 0.98903 1.00027 1.05696 1.06112 1.06373 1.06881 1.06973 1.08930 1.12035 1.16063 1.16304 1.18242 1.19235 1.23139 1.26838 1.28531 1.28725 1.32522 1.39195 1.42293 1.45496 1.50865 1.51276 1.52957 1.58231 1.59642 1.60084 1.62655 1.67614 1.69989 1.72190 1.76011 1.77176 1.78440 1.82071 1.86092 1.87143 1.88251 1.91989 1.93437 1.94455 2.00102 2.01090 2.02918 2.04501 2.06354 2.06789 2.09653 2.11250 2.12108 2.13585 2.18388 2.23421 2.26735 2.29464 2.30443 2.34124 2.37285 2.48465 2.51530 2.57925 2.59468 2.61884 2.63315 2.66102 2.72202 2.73869 2.74678 2.75697 2.79748 2.84212 2.84444 2.95215 2.96864 2.98671 3.02796 3.03943 3.04332 3.05794 3.09642 3.12161 3.13769 3.16858 3.19526 3.30612 3.37414 3.40783 3.56906 3.58762 3.65520 3.87766 3.89610 3.97125 4.02990 4.03026 4.07445 4.11197 4.12790 4.14414 4.18836 4.19025 4.20085 4.21378 4.36670 4.38657 4.55655 4.57316 4.59918 4.80744 4.97710 5.40849 5.73732 6.73882 6.74723 7.53476 7.55294 7.66657 7.68242 7.73054 7.74524 23.44879 23.82981 23.86481 23.95228 24.04587 24.11390 24.45045 35.88207 47.99196 48.00192 49.91772 289.73101 289.74979 289.86772 289.88061 289.95179 289.96729 1020.802471020 .81184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.073498 -0.117078 -0.149730 -0.275356 -1.634391 2.522765 1.308407 1.401462 -1.157528 -1.130600 -1.359420 0.194735 0.196109 0.274123 -0.00000 7.41179984e-01 -1.70405857e+00 6.81715435e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8839 -4.3313 0.0002 4.7232 -82.6694 -115.0691 -89.7992 -3.9569 -0.0000 0.0003 13.1765 -19.2232 6.0467 -3.9569 -0.0000 0.0003 6.4211 -266.8257 -0.0005 12.4110 -22.3998 -0.0002 0.6090 -25.8927 0.0022 -0.0001 -2025.2190 -2923.2381 -103.5005 -0.4605 0.0068 -23.9251 0.0049 0.0083 -0.0032 -628.7009 -385.2197 -350.3982 -0.0006 0.0023 -0.1526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -5546.9316447 3.73E-9 2.525E-5 9.778301,-14.2738616,4.4955606,-3.0149654,0.0000258,-0.0002541 C01 [X(C7H3Br2N1O1)] -0.7360006 1.706302 0.0000682 -0.000032404 -0.000004999 -0.000000044 0.000020828 -0.000025756 -0.000000047 -0.000023954 0.000064592 0.000000802 0.000020450 -0.000012294 0.000003456 0.000032707 -0.000089701 -0.000000859 0.000055810 0.000014555 0.000002519 -0.000019549 0.000052954 -0.000000315 -0.000020944 -0.000010111 -0.000000098 -0.000012450 -0.000026901 0.000000734 -0.000022896 0.000025691 0.000000641 0.000002221 0.000011652 -0.000006664 0.000011436 0.000012211 0.000000067 0.000006503 -0.000014140 0.000000112 -0.000017760 0.000002246 -0.000000305 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8655,.8436,0;-2.8676,.8396,0;.0704,1.9666,0;.0047,-4.7677,0;.0019,.6259,0;.0019,-2.186,0;1.2056,-.1035,0;-1.1985,-.108,0;1.2165,-1.4869,0;-1.2133,-1.4923,0;.0036,-3.6119,.0001;2.1527,-2.0293,0;-2.1493,-2.0351,0;-.81,2.3723,0; Gaussian 16 GINC-VELLON APULGAR Optimization bromoxynil CONF1 octanol EM64L-G16RevC.01 36 C1[X(C7H3Br2NO)] 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 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8655,.8436,0;-2.8676,.8396,0;.0704,1.9666,0;.0047,-4.7677,0;.0019,.6259,0;.0019,-2.186,0;1.2056,-.1035,0;-1.1985,-.108,0;1.2165,-1.4869,0;-1.2133,-1.4923,0;.0036,-3.6119,.0001;2.1527,-2.0293,0;-2.1493,-2.0351,0;-.81,2.3723,0; Optimization bromoxynil CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 1 1 1 24.5000000 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1.911 1.9193 1.3424 0.9694 1.1558 1.4075 1.4069 1.4014 1.3993 1.4259 1.3835 1.3844 1.082 1.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 111.8135 118.2832 124.3679 117.349 120.3551 119.8565 119.7884 119.082 119.2559 121.6622 118.9746 118.9725 122.0529 119.4742 119.9876 120.5382 119.1067 120.1689 120.7244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 4 4 11 11 6 6 13 13 -1 -2 179.9835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0052 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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 13 -179.9976 0.0031 0.0006 -179.9994 179.9999 0.0 -0.0007 179.9994 -180.0 0.0001 0.0003 -179.9999 -179.9997 0.0001 -0.0002 179.9999 179.9998 -0.0002 179.9999 0.0001 -0.0002 -180.0 -179.9999 0.0 0.0001 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00568 0.01517 0.01706 0.01781 0.02064 0.02240 0.02443 0.02603 0.02925 0.03118 0.06685 0.08454 0.11958 0.12528 0.14185 0.14636 0.16013 0.16547 0.18938 0.19170 0.21013 0.21735 0.23191 0.23500 0.34420 0.35713 0.36340 0.36598 0.39378 0.42892 0.45605 0.46489 0.48433 0.50381 0.51448 1.21816 Angle between quadratic step and forces= 28.36 degrees. 1 2 0.00006893 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.61134 3.62694 2.53685 1.83199 2.18418 2.65973 2.65870 2.64826 2.64436 2.69452 2.61443 2.61614 2.04463 2.04468 1.95151 2.06443 2.17063 2.04813 2.10059 2.09189 2.09070 2.07837 2.08141 2.12341 2.07650 2.07646 2.13023 2.08522 2.09418 2.10379 2.07880 2.09734 2.10704 3.14130 3.14168 -3.14155 0.00005 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00003 -0.00003 0.00007 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00017 0.00019 0.00000 0.00001 -0.00014 0.00002 -0.00010 0.00009 0.00001 0.00009 -0.00007 0.00001 0.00000 -0.00002 0.00005 -0.00010 0.00005 0.00003 0.00007 -0.00010 0.00006 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00007 -0.00004 -0.00003 -0.00004 0.00007 0.00001 -0.00009 -0.00004 -0.00006 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 -0.00017 0.00019 0.00000 0.00001 -0.00014 0.00002 -0.00010 0.00009 0.00001 0.00009 -0.00007 0.00001 0.00000 -0.00002 0.00005 -0.00010 0.00005 0.00003 0.00007 -0.00010 0.00006 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00007 -0.00004 -0.00003 -0.00004 0.00007 0.00001 -0.00009 -0.00004 -0.00006 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.61118 3.62677 2.53703 1.83200 2.18419 2.65959 2.65872 2.64816 2.64445 2.69453 2.61451 2.61607 2.04464 2.04468 1.95150 2.06448 2.17052 2.04818 2.10063 2.09196 2.09060 2.07843 2.08136 2.12340 2.07649 2.07649 2.13020 2.08519 2.09425 2.10375 2.07878 2.09730 2.10711 3.14132 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.000234 0.000069 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.143587e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1.911 1.9193 1.3424 0.9694 1.1558 1.4075 1.4069 1.4014 1.3993 1.4259 1.3835 1.3844 1.082 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 111.8135 118.2832 124.3679 117.349 120.3551 119.8565 119.7884 119.082 119.2559 121.6622 118.9746 118.9725 122.0529 119.4742 119.9876 120.5382 119.1067 120.1689 120.7244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 4 11 6 13 -1 179.9835 -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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 180.0024 0.0031 0.0006 180.0006 179.9999 0.0 -0.0007 -180.0006 180.0 0.0001 0.0003 -179.9999 -179.9997 0.0001 -0.0002 -180.0001 179.9998 -0.0002 -180.0001 0.0001 -0.0002 180.0 -179.9999 0.0 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 327 A 312 A 312 536 327 65 65 1099.7953582469 14 14 14 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 -0.0136509481 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.733057 0.000000 3.012220 3.146718 0.000000 6.298473 6.300179 6.734613 0.000000 2.871895 2.877373 1.342442 5.393604 0.000000 4.168743 4.169970 4.153164 2.581694 2.811910 0.000000 1.911038 4.180934 2.360863 4.816379 1.407470 2.405393 0.000000 4.173915 1.919292 2.431862 4.812585 1.406923 2.399875 2.404132 0.000000 2.854881 4.700256 3.638687 3.497450 2.437062 1.401400 1.383496 2.780968 0.000000 4.700324 2.859085 3.689417 3.494567 2.441998 1.399335 2.789290 1.384403 2.429836 0.000000 5.295417 5.297169 5.578876 1.155817 4.237787 1.425878 3.708624 3.704421 2.446753 2.444130 0.000000 2.960009 5.782207 4.505888 3.480326 3.417051 2.156455 2.146141 3.862926 1.081974 3.408593 2.668885 0.000000 5.782309 2.963110 4.576106 3.479498 3.421759 2.156539 3.871281 2.148928 3.410166 1.081998 2.668615 4.302010 0.000000 3.980761 2.565655 0.969450 7.186364 1.925921 4.630091 3.192532 2.510523 4.358950 3.885593 6.039280 5.305859 4.606417 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.864,-.9338,0;2.869,-.9124,0;-.0656,-2.0483,0;-.0203,4.6862,0;-.0011,-.7074,0;-.0097,2.1045,0;-1.207,.0183,0;1.1971,.0301,0;-1.2221,1.4017,0;1.2077,1.4144,0;-.0157,3.5304,0;-2.16,1.9413,0;2.142,1.9601,0;.8161,-2.4514,0; 0.6495878 0.3669846 0.2345025 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= 312 RedAO= T EigKep= 1.74D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 325 325 325 325 325 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -5546.93164465057 -5546.93164465 1 5.539134320601e+03 -1.543167277002e+04 3.245826364215e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324401054 LenY= 11324293684 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= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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. 4292 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1209763304. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.57D-14 2.22D-09 XBig12= 2.43D+02 9.94D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.57D-14 2.22D-09 XBig12= 5.87D+01 1.62D+00. 42 vectors produced by pass 2 Test12= 3.57D-14 2.22D-09 XBig12= 2.65D+00 2.02D-01. 42 vectors produced by pass 3 Test12= 3.57D-14 2.22D-09 XBig12= 4.45D-02 3.60D-02. 42 vectors produced by pass 4 Test12= 3.57D-14 2.22D-09 XBig12= 2.20D-04 2.53D-03. 42 vectors produced by pass 5 Test12= 3.57D-14 2.22D-09 XBig12= 5.71D-07 1.55D-04. 28 vectors produced by pass 6 Test12= 3.57D-14 2.22D-09 XBig12= 1.02D-09 3.58D-06. 3 vectors produced by pass 7 Test12= 3.57D-14 2.22D-09 XBig12= 2.48D-12 1.92D-07. 2 vectors produced by pass 8 Test12= 3.57D-14 2.22D-09 XBig12= 5.51D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 285 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.087 0.062 229.149 -0.001 -0.000 86.731 237.825 1.482 283.227 -0.001 -0.001 107.758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2647.600S Tue Apr 4 15:50:05 2023 -482.86033 -482.84689 -62.51309 -62.49960 -56.33349 -56.32952 -56.32946 -56.32012 -56.31607 -56.31584 -19.19102 -14.33052 -10.29127 -10.26306 -10.25837 -10.23771 -10.23271 -10.22280 -10.22086 -8.72276 -8.70925 -6.55425 -6.54126 -6.54113 -6.54084 -6.52765 -6.52703 -2.66515 -2.66152 -2.66114 -2.65196 -2.65087 -2.65084 -2.64820 -2.64774 -2.63702 -2.63701 -1.10901 -0.93516 -0.91138 -0.85419 -0.82836 -0.77846 -0.75571 -0.68541 -0.64580 -0.59159 -0.56266 -0.53443 -0.47108 -0.46552 -0.45462 -0.44016 -0.42602 -0.41146 -0.39138 -0.38607 -0.36620 -0.35944 -0.35860 -0.32632 -0.31886 -0.30598 -0.27191 -0.25921 -0.06670 -0.05340 -0.05205 -0.02005 -0.01008 0.00943 0.01436 0.01615 0.03366 0.03632 0.03802 0.04716 0.05080 0.05404 0.06049 0.06574 0.06895 0.07332 0.07547 0.09289 0.09563 0.10802 0.11364 0.11383 0.11883 0.12224 0.12747 0.14154 0.14301 0.15987 0.16221 0.16277 0.16578 0.17355 0.18578 0.18666 0.19021 0.20497 0.21396 0.21608 0.22274 0.22911 0.23606 0.24414 0.24630 0.24654 0.25065 0.25219 0.26692 0.27201 0.27499 0.28776 0.28844 0.29564 0.30161 0.30654 0.32421 0.35601 0.36572 0.37516 0.40769 0.41164 0.42239 0.42249 0.44574 0.48079 0.48505 0.50806 0.52004 0.52459 0.53402 0.53754 0.55838 0.56864 0.57052 0.57699 0.58782 0.58989 0.60790 0.60798 0.61076 0.62721 0.63013 0.65089 0.66475 0.68835 0.70263 0.70524 0.71699 0.72048 0.72963 0.74139 0.75879 0.76279 0.76405 0.79522 0.82651 0.83731 0.84342 0.86838 0.88458 0.89120 0.89654 0.90281 0.91211 0.94646 0.95208 0.97217 0.98903 1.00027 1.05696 1.06112 1.06373 1.06881 1.06973 1.08930 1.12035 1.16063 1.16304 1.18242 1.19235 1.23139 1.26838 1.28531 1.28725 1.32522 1.39195 1.42293 1.45496 1.50865 1.51276 1.52957 1.58231 1.59642 1.60084 1.62655 1.67614 1.69989 1.72190 1.76011 1.77176 1.78440 1.82071 1.86092 1.87143 1.88251 1.91989 1.93437 1.94455 2.00102 2.01090 2.02918 2.04501 2.06354 2.06789 2.09653 2.11250 2.12108 2.13585 2.18388 2.23421 2.26735 2.29464 2.30443 2.34124 2.37285 2.48465 2.51530 2.57925 2.59468 2.61884 2.63315 2.66102 2.72202 2.73869 2.74678 2.75697 2.79748 2.84212 2.84444 2.95215 2.96864 2.98671 3.02796 3.03943 3.04332 3.05794 3.09642 3.12161 3.13769 3.16858 3.19526 3.30612 3.37414 3.40783 3.56906 3.58762 3.65520 3.87766 3.89610 3.97125 4.02990 4.03026 4.07445 4.11197 4.12790 4.14414 4.18836 4.19025 4.20085 4.21378 4.36670 4.38657 4.55655 4.57316 4.59918 4.80744 4.97710 5.40849 5.73732 6.73882 6.74723 7.53476 7.55294 7.66657 7.68242 7.73054 7.74524 23.44879 23.82981 23.86481 23.95228 24.04587 24.11390 24.45045 35.88207 47.99196 48.00192 49.91772 289.73101 289.74979 289.86772 289.88061 289.95179 289.96729 1020.802471020 .81184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.073498 -0.117078 -0.149730 -0.275356 -1.634391 2.522765 1.308407 1.401461 -1.157528 -1.130600 -1.359420 0.194735 0.196109 0.274123 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O N C C C C C C C -0.073498 -0.117078 0.124393 -0.275356 -1.634391 2.522765 1.308407 1.401461 -0.962794 -0.934491 -1.359420 0.00000 7.41179923e-01 -1.70405875e+00 6.81663843e-05 1.97086891e+02 6.18355348e-02 2.29148766e+02 -8.55712719e-04 -1.29298282e-04 8.67305214e+01 -15.7221 -0.0037 0.0090 0.0125 5.2801 15.2895 81.4728 107.5987 113.6883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.4612 107.5915 113.6764 134.2323 181.3041 258.8841 263.0840 294.2801 319.2244 349.7719 420.9884 484.3475 490.7335 504.0767 622.1844 624.5474 713.1256 742.8667 763.9923 899.4764 908.4766 919.0650 1085.2282 1160.8002 1225.7093 1278.5010 1310.0780 1346.6271 1423.7782 1487.6283 1573.2142 1619.4949 2327.3270 3212.1929 3213.6903 3731.9586 12.2969 9.5166 16.5727 27.7135 4.4995 7.7005 22.5667 9.7578 10.4549 1.0941 10.8968 5.3228 6.3156 6.5756 4.5828 6.3039 7.9828 9.8963 7.9981 8.7563 1.4114 1.3529 3.6008 1.6855 2.6604 1.7800 4.0454 2.4512 3.2822 4.2860 6.1244 5.7962 12.6743 1.0941 1.0938 1.0659 0.0481 0.0649 0.1262 0.2942 0.0871 0.3041 0.9203 0.4979 0.6277 0.0789 1.1379 0.7357 0.8961 0.9844 1.0453 1.4487 2.3919 3.2177 2.7505 4.1740 0.6863 0.6733 2.4985 1.3381 2.3549 1.7142 4.0908 2.6190 3.9202 5.5884 8.9308 8.9569 40.4473 6.6513 6.6555 8.7465 0.0638 6.4914 8.5006 0.1167 2.0647 9.2521 0.3602 8.1769 11.4485 145.7990 2.3539 0.1806 0.3097 16.4886 11.8626 17.9594 10.2798 78.6936 57.9628 3.0690 38.1266 6.2777 0.0909 349.9111 71.9720 94.8283 114.4775 63.1354 20.4445 295.9232 36.2852 39.6968 229.2487 7.7397 6.3397 236.2227 0.00 -0.00 -0.14 -0.00 0.00 -0.14 0.00 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -5546.9316447 4.023E-9 2.524E-5 0.0824551 0.092712 -5546.8389326 -5546.8379884 -5546.8872935 9.778301,-14.2738615,4.4955604,-3.0149655,0.0000258,-0.0002541 C01 [X(C7H3Br2N1O1)] -0.7360005 1.7063022 0.0000682 -0.5563012 -0.3351829 -0.0000022 -0.2530734 -0.1633739 -0.0000014 0.0000004 -0.0000014 -0.0262347 -0.5782409 0.2172124 -0.0000068 0.2043879 -0.2932876 0.0000019 -0.0000104 0.0000014 -0.0201377 -0.3355608 0.1317462 -0.0000091 0.1338799 -2.2270931 0.0000148 -0.0000094 0.0000434 -0.3993253 -0.3965354 0.0018438 0.0000002 0.0052487 -1.0912884 0.0000362 0. -0.0000011 -0.4171066 -0.2878722 -0.0250913 0. -0.048987 1.9480319 -0.0000203 0.0000004 -0.0000342 0.204105 0.0341778 -0.0040252 0. 0.0224257 -0.5221666 0.0000004 -0.0000003 0.0000161 0.0379887 0.9369238 0.9632459 0.0000005 0.423399 -0.1015902 0.0000035 0.0000027 -0.0000027 -0.1038271 0.9235205 -0.9414654 0.0000148 -0.359599 -0.1307084 -0.0000028 0.0000107 -0.0000007 -0.0739233 -0.1372273 0.0908592 -0.0000006 0.0523738 0.179278 -0.0000016 -0.0000005 0.0000114 -0.0604726 -0.1615392 -0.0925709 -0.0000007 -0.1252519 0.1733958 -0.0000038 0.0000004 0.0000098 -0.0675752 0.0382076 -0.0068483 -0.0000013 -0.0084258 1.3399012 -0.0000318 -0.0000006 -0.0000346 0.1912034 0.0678175 0.0320857 -0.0000012 -0.0026139 0.1438315 0.0000007 -0.0000026 0.0000017 0.1769626 0.0718315 -0.0296979 -0.0000007 0.0069503 0.1427628 0.0000009 0.0000018 -0.0000008 0.1790622 0.3807983 -0.0021112 0.0000069 -0.0507143 0.6023071 0.0000034 0.0000073 -0.0000082 0.3792806 197.0875628|0.1592204|229.1480949|0.0008561|0.0001267|86.7305214 -0.000032403 -0.000005001 -0.000000044 0.000020826 -0.000025756 -0.000000047 -0.000023957 0.000064582 0.000000802 0.000020451 -0.000012294 0.000003456 0.000032720 -0.000089684 -0.000000859 0.000055814 0.000014541 0.000002519 -0.000019561 0.000052948 -0.000000315 -0.000020944 -0.000010109 -0.000000098 -0.000012446 -0.000026891 0.000000734 -0.000022899 0.000025696 0.000000641 0.000002220 0.000011654 -0.000006664 0.000011437 0.000012210 0.000000067 0.000006500 -0.000014142 0.000000112 -0.000017759 0.000002245 -0.000000305 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8655,.8436,0;-2.8676,.8396,0;.0704,1.9666,0;.0047,-4.7677,0;.0019,.6259,0;.0019,-2.186,0;1.2056,-.1035,0;-1.1985,-.108,0;1.2165,-1.4869,0;-1.2133,-1.4923,0;.0036,-3.6119,.0001;2.1527,-2.0293,0;-2.1493,-2.0351,0;-.81,2.3723,0; Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3Br2NO)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8655,.8436,0;-2.8676,.8396,0;.0704,1.9666,0;.0047,-4.7677,0;.0019,.6259,0;.0019,-2.186,0;1.2056,-.1035,0;-1.1985,-.108,0;1.2165,-1.4869,0;-1.2133,-1.4923,0;.0036,-3.6119,.0001;2.1527,-2.0293,0;-2.1493,-2.0351,0;-.81,2.3723,0; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/octano #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 bromoxynil CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 1 1 1 24.5000000 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 327 A 312 A 312 536 327 65 65 1099.7953582469 14 14 14 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 -0.0136509481 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.733057 0.000000 3.012220 3.146718 0.000000 6.298473 6.300179 6.734613 0.000000 2.871895 2.877373 1.342442 5.393604 0.000000 4.168743 4.169970 4.153164 2.581694 2.811910 0.000000 1.911038 4.180934 2.360863 4.816379 1.407470 2.405393 0.000000 4.173915 1.919292 2.431862 4.812585 1.406923 2.399875 2.404132 0.000000 2.854881 4.700256 3.638687 3.497450 2.437062 1.401400 1.383496 2.780968 0.000000 4.700324 2.859085 3.689417 3.494567 2.441998 1.399335 2.789290 1.384403 2.429836 0.000000 5.295417 5.297169 5.578876 1.155817 4.237787 1.425878 3.708624 3.704421 2.446753 2.444130 0.000000 2.960009 5.782207 4.505888 3.480326 3.417051 2.156455 2.146141 3.862926 1.081974 3.408593 2.668885 0.000000 5.782309 2.963110 4.576106 3.479498 3.421759 2.156539 3.871281 2.148928 3.410166 1.081998 2.668615 4.302010 0.000000 3.980761 2.565655 0.969450 7.186364 1.925921 4.630091 3.192532 2.510523 4.358950 3.885593 6.039280 5.305859 4.606417 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.864,-.9338,0;2.869,-.9124,0;-.0656,-2.0483,0;-.0203,4.6862,0;-.0011,-.7074,0;-.0097,2.1045,0;-1.207,.0183,0;1.1971,.0301,0;-1.2221,1.4017,0;1.2077,1.4144,0;-.0157,3.5304,0;-2.16,1.9413,0;2.142,1.9601,0;.8161,-2.4514,0; 0.6495878 0.3669846 0.2345025 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= 312 RedAO= T EigKep= 1.74D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 325 325 325 325 325 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -5546.93164465053 -5546.93164465 1 5.539134321229e+03 -1.543167277014e+04 3.245826363701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324401054 LenY= 11324293684 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. PT111.100S Tue Apr 4 15:50:21 2023 -482.86033 -482.84689 -62.51309 -62.49960 -56.33349 -56.32952 -56.32946 -56.32012 -56.31607 -56.31584 -19.19102 -14.33052 -10.29127 -10.26306 -10.25837 -10.23771 -10.23271 -10.22280 -10.22086 -8.72276 -8.70925 -6.55425 -6.54126 -6.54113 -6.54084 -6.52766 -6.52703 -2.66515 -2.66152 -2.66114 -2.65196 -2.65087 -2.65084 -2.64820 -2.64774 -2.63702 -2.63701 -1.10901 -0.93516 -0.91138 -0.85419 -0.82836 -0.77846 -0.75571 -0.68541 -0.64580 -0.59159 -0.56266 -0.53443 -0.47108 -0.46552 -0.45462 -0.44016 -0.42602 -0.41146 -0.39138 -0.38607 -0.36620 -0.35944 -0.35860 -0.32632 -0.31886 -0.30598 -0.27191 -0.25921 -0.06670 -0.05340 -0.05205 -0.02005 -0.01008 0.00943 0.01436 0.01615 0.03366 0.03632 0.03802 0.04716 0.05080 0.05404 0.06049 0.06574 0.06895 0.07332 0.07547 0.09289 0.09563 0.10802 0.11364 0.11383 0.11883 0.12224 0.12747 0.14154 0.14301 0.15987 0.16221 0.16277 0.16578 0.17355 0.18578 0.18666 0.19021 0.20497 0.21396 0.21608 0.22274 0.22911 0.23606 0.24414 0.24630 0.24654 0.25065 0.25219 0.26692 0.27201 0.27499 0.28776 0.28844 0.29564 0.30161 0.30654 0.32421 0.35601 0.36572 0.37516 0.40769 0.41164 0.42239 0.42249 0.44574 0.48079 0.48505 0.50806 0.52004 0.52459 0.53402 0.53754 0.55838 0.56864 0.57052 0.57699 0.58782 0.58989 0.60790 0.60798 0.61076 0.62721 0.63013 0.65089 0.66475 0.68835 0.70263 0.70524 0.71699 0.72048 0.72963 0.74139 0.75879 0.76279 0.76405 0.79522 0.82651 0.83731 0.84342 0.86838 0.88458 0.89120 0.89654 0.90281 0.91211 0.94646 0.95208 0.97217 0.98903 1.00027 1.05696 1.06112 1.06373 1.06881 1.06973 1.08930 1.12035 1.16063 1.16304 1.18242 1.19235 1.23139 1.26838 1.28531 1.28725 1.32522 1.39195 1.42293 1.45496 1.50865 1.51276 1.52957 1.58231 1.59642 1.60084 1.62655 1.67614 1.69989 1.72190 1.76011 1.77176 1.78440 1.82071 1.86092 1.87143 1.88251 1.91989 1.93437 1.94455 2.00102 2.01090 2.02918 2.04501 2.06354 2.06789 2.09653 2.11250 2.12108 2.13585 2.18388 2.23421 2.26735 2.29464 2.30443 2.34124 2.37285 2.48465 2.51530 2.57925 2.59468 2.61884 2.63315 2.66102 2.72202 2.73869 2.74678 2.75697 2.79748 2.84212 2.84444 2.95215 2.96864 2.98671 3.02796 3.03943 3.04332 3.05794 3.09642 3.12161 3.13769 3.16858 3.19526 3.30612 3.37414 3.40783 3.56906 3.58762 3.65520 3.87766 3.89610 3.97125 4.02990 4.03026 4.07445 4.11197 4.12790 4.14414 4.18836 4.19025 4.20085 4.21378 4.36670 4.38657 4.55655 4.57316 4.59918 4.80744 4.97710 5.40849 5.73732 6.73882 6.74723 7.53476 7.55294 7.66657 7.68242 7.73054 7.74524 23.44879 23.82981 23.86481 23.95228 24.04587 24.11390 24.45045 35.88207 47.99196 48.00192 49.91772 289.73101 289.74979 289.86772 289.88061 289.95179 289.96729 1020.802471020 .81184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.073498 -0.117078 -0.149730 -0.275356 -1.634391 2.522765 1.308407 1.401462 -1.157528 -1.130600 -1.359420 0.194735 0.196109 0.274123 -0.00000 1.8839 -4.3313 0.0002 4.7232 -82.6694 -115.0691 -89.7992 -3.9569 -0.0000 0.0003 13.1765 -19.2232 6.0467 -3.9569 -0.0000 0.0003 6.4211 -266.8257 -0.0005 12.4110 -22.3998 -0.0002 0.6090 -25.8927 0.0022 -0.0001 -2025.2190 -2923.2381 -103.5005 -0.4605 0.0068 -23.9251 0.0049 0.0083 -0.0032 -628.7009 -385.2197 -350.3982 -0.0006 0.0023 -0.1526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-04T00:00:00.000 0 Wavefunction bromoxynil CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-5546.9316447 RMSD=4.281e-09 Dipole=-0.7360006,1.7063019,0.0000682 Quadrupole=9.7783014,-14.2738621,4.4955608,-3.014965,0.0000258,-0.0002541 PG=C01 [X(C7H3Br2N1O1)] 0 2.8654899413 0.8435833505 0.0000281152 0 -2.8675657585 0.8396399105 -0.0000169287 0 0.07043309 1.9665814623 -0.0000147012 0 0.0046948677 -4.7677103623 -0.0000175859 0 0.0018574187 0.6258925228 0.0000086137 0 0.0019368638 -2.1860176325 0.0000347417 0 1.2056134713 -0.103452451 0.0000244199 0 -1.1985141794 -0.107960936 0.000004578 0 1.21650053 -1.4869052618 0.0000355474 0 -1.2133294181 -1.4922842463 0.0000166492 0 0.0036442003 -3.6118943268 0.0000526665 0 2.1526913388 -2.0293200961 0.0000482352 0 -2.1493149971 -2.0351016121 0.0000137625 0 -0.810025496 2.3723220034 0.000013881 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3Br2NO)] 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 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8655,.8436,0;-2.8676,.8396,0;.0704,1.9666,0;.0047,-4.7677,0;.0019,.6259,0;.0019,-2.186,0;1.2056,-.1035,0;-1.1985,-.108,0;1.2165,-1.4869,0;-1.2133,-1.4923,0;.0036,-3.6119,.0001;2.1527,-2.0293,0;-2.1493,-2.0351,0;-.81,2.3723,0; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/octano #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 bromoxynil CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 1 1 1 24.5000000 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 327 A 312 A 312 536 327 65 65 1099.7953582469 14 14 14 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 -0.0136509481 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.733057 0.000000 3.012220 3.146718 0.000000 6.298473 6.300179 6.734613 0.000000 2.871895 2.877373 1.342442 5.393604 0.000000 4.168743 4.169970 4.153164 2.581694 2.811910 0.000000 1.911038 4.180934 2.360863 4.816379 1.407470 2.405393 0.000000 4.173915 1.919292 2.431862 4.812585 1.406923 2.399875 2.404132 0.000000 2.854881 4.700256 3.638687 3.497450 2.437062 1.401400 1.383496 2.780968 0.000000 4.700324 2.859085 3.689417 3.494567 2.441998 1.399335 2.789290 1.384403 2.429836 0.000000 5.295417 5.297169 5.578876 1.155817 4.237787 1.425878 3.708624 3.704421 2.446753 2.444130 0.000000 2.960009 5.782207 4.505888 3.480326 3.417051 2.156455 2.146141 3.862926 1.081974 3.408593 2.668885 0.000000 5.782309 2.963110 4.576106 3.479498 3.421759 2.156539 3.871281 2.148928 3.410166 1.081998 2.668615 4.302010 0.000000 3.980761 2.565655 0.969450 7.186364 1.925921 4.630091 3.192532 2.510523 4.358950 3.885593 6.039280 5.305859 4.606417 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.864,-.9338,0;2.869,-.9124,0;-.0656,-2.0483,0;-.0203,4.6862,0;-.0011,-.7074,0;-.0097,2.1045,0;-1.207,.0183,0;1.1971,.0301,0;-1.2221,1.4017,0;1.2077,1.4144,0;-.0157,3.5304,0;-2.16,1.9413,0;2.142,1.9601,0;.8161,-2.4514,0; 0.6495878 0.3669846 0.2345025 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= 312 RedAO= T EigKep= 1.74D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 325 325 325 325 325 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -5546.93164465052 -5546.93164465 1 5.539134321230e+03 -1.543167277014e+04 3.245826363701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324401054 LenY= 11324293684 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 4.5933 269.92 0.0053 0.000 64 66 0.49176 65 66 -0.11875 65 67 -0.48639 -5546.76284215 2 Singlet-A 4.6741 265.26 0.0001 0.000 65 68 0.69885 3 Singlet-A 4.9027 252.89 0.2186 0.000 64 67 0.19631 65 66 0.66014 65 67 -0.10344 4 Singlet-A 4.9697 249.48 0.0000 0.000 64 68 0.68709 65 69 -0.12749 5 Singlet-A 5.3959 229.77 0.4970 0.000 64 66 0.48943 65 67 0.48746 6 Singlet-A 5.5774 222.30 0.3886 0.000 64 67 0.66052 65 66 -0.18659 7 Singlet-A 5.5793 222.22 0.0002 0.000 64 68 0.12154 65 69 0.68327 8 Singlet-A 5.7207 216.73 0.0000 0.000 63 66 0.70338 9 Singlet-A 5.8662 211.35 0.0002 0.000 62 68 -0.22870 64 69 0.64833 10 Singlet-A 5.9591 208.06 0.0000 0.000 63 67 0.70184 PT1908.600S Tue Apr 4 15:54:24 2023 -482.86033 -482.84689 -62.51309 -62.49960 -56.33349 -56.32952 -56.32946 -56.32012 -56.31607 -56.31584 -19.19102 -14.33052 -10.29127 -10.26306 -10.25837 -10.23771 -10.23271 -10.22280 -10.22086 -8.72276 -8.70925 -6.55425 -6.54126 -6.54113 -6.54084 -6.52766 -6.52703 -2.66515 -2.66152 -2.66114 -2.65196 -2.65087 -2.65084 -2.64820 -2.64774 -2.63702 -2.63701 -1.10901 -0.93516 -0.91138 -0.85419 -0.82836 -0.77846 -0.75571 -0.68541 -0.64580 -0.59159 -0.56266 -0.53443 -0.47108 -0.46552 -0.45462 -0.44016 -0.42602 -0.41146 -0.39138 -0.38607 -0.36620 -0.35944 -0.35860 -0.32632 -0.31886 -0.30598 -0.27191 -0.25921 -0.06670 -0.05340 -0.05205 -0.02005 -0.01008 0.00943 0.01436 0.01615 0.03366 0.03632 0.03802 0.04716 0.05080 0.05404 0.06049 0.06574 0.06895 0.07332 0.07547 0.09289 0.09563 0.10802 0.11364 0.11383 0.11883 0.12224 0.12747 0.14154 0.14301 0.15987 0.16221 0.16277 0.16578 0.17355 0.18578 0.18666 0.19021 0.20497 0.21396 0.21608 0.22274 0.22911 0.23606 0.24414 0.24630 0.24654 0.25065 0.25219 0.26692 0.27201 0.27499 0.28776 0.28844 0.29564 0.30161 0.30654 0.32421 0.35601 0.36572 0.37516 0.40769 0.41164 0.42239 0.42249 0.44574 0.48079 0.48505 0.50806 0.52004 0.52459 0.53402 0.53754 0.55838 0.56864 0.57052 0.57699 0.58782 0.58989 0.60790 0.60798 0.61076 0.62721 0.63013 0.65089 0.66475 0.68835 0.70263 0.70524 0.71699 0.72048 0.72963 0.74139 0.75879 0.76279 0.76405 0.79522 0.82651 0.83731 0.84342 0.86838 0.88458 0.89120 0.89654 0.90281 0.91211 0.94646 0.95208 0.97217 0.98903 1.00027 1.05696 1.06112 1.06373 1.06881 1.06973 1.08930 1.12035 1.16063 1.16304 1.18242 1.19235 1.23139 1.26838 1.28531 1.28725 1.32522 1.39195 1.42293 1.45496 1.50865 1.51276 1.52957 1.58231 1.59642 1.60084 1.62655 1.67614 1.69989 1.72190 1.76011 1.77176 1.78440 1.82071 1.86092 1.87143 1.88251 1.91989 1.93437 1.94455 2.00102 2.01090 2.02918 2.04501 2.06354 2.06789 2.09653 2.11250 2.12108 2.13585 2.18388 2.23421 2.26735 2.29464 2.30443 2.34124 2.37285 2.48465 2.51530 2.57925 2.59468 2.61884 2.63315 2.66102 2.72202 2.73869 2.74678 2.75697 2.79748 2.84212 2.84444 2.95215 2.96864 2.98671 3.02796 3.03943 3.04332 3.05794 3.09642 3.12161 3.13769 3.16858 3.19526 3.30612 3.37414 3.40783 3.56906 3.58762 3.65520 3.87766 3.89610 3.97125 4.02990 4.03026 4.07445 4.11197 4.12790 4.14414 4.18836 4.19025 4.20085 4.21378 4.36670 4.38657 4.55655 4.57316 4.59918 4.80744 4.97710 5.40849 5.73732 6.73882 6.74723 7.53476 7.55294 7.66657 7.68242 7.73054 7.74524 23.44879 23.82981 23.86481 23.95228 24.04587 24.11390 24.45045 35.88207 47.99196 48.00192 49.91772 289.73101 289.74979 289.86772 289.88061 289.95179 289.96729 1020.802471020 .81184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.073498 -0.117078 -0.149730 -0.275356 -1.634391 2.522765 1.308407 1.401462 -1.157528 -1.130600 -1.359420 0.194735 0.196109 0.274123 -0.00000 1.8839 -4.3313 0.0002 4.7232 -82.6694 -115.0691 -89.7992 -3.9569 -0.0000 0.0003 13.1765 -19.2232 6.0467 -3.9569 -0.0000 0.0003 6.4211 -266.8257 -0.0005 12.4110 -22.3998 -0.0002 0.6090 -25.8927 0.0022 -0.0001 -2025.2190 -2923.2381 -103.5005 -0.4605 0.0068 -23.9251 0.0049 0.0083 -0.0032 -628.7009 -385.2197 -350.3982 -0.0006 0.0023 -0.1526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-04T00:00:00.000 0 Electronic spectrum bromoxynil CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-5546.9316447 RMSD=3.039e-09 PG=C01 [X(C7H3Br2N1O1)] 0 2.8654899413 0.8435833505 0.0000281152 0 -2.8675657585 0.8396399105 -0.0000169287 0 0.07043309 1.9665814623 -0.0000147012 0 0.0046948677 -4.7677103623 -0.0000175859 0 0.0018574187 0.6258925228 0.0000086137 0 0.0019368638 -2.1860176325 0.0000347417 0 1.2056134713 -0.103452451 0.0000244199 0 -1.1985141794 -0.107960936 0.000004578 0 1.21650053 -1.4869052618 0.0000355474 0 -1.2133294181 -1.4922842463 0.0000166492 0 0.0036442003 -3.6118943268 0.0000526665 0 2.1526913388 -2.0293200961 0.0000482352 0 -2.1493149971 -2.0351016121 0.0000137625 0 -0.810025496 2.3723220034 0.000013881 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3Br2NO)] 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 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8655,.8436,0;-2.8676,.8396,0;.0704,1.9666,0;.0047,-4.7677,0;.0019,.6259,0;.0019,-2.186,0;1.2056,-.1035,0;-1.1985,-.108,0;1.2165,-1.4869,0;-1.2133,-1.4923,0;.0036,-3.6119,.0001;2.1527,-2.0293,0;-2.1493,-2.0351,0;-.81,2.3723,0; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/octano #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 bromoxynil CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 1 1 1 24.5000000 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 578 A 508 A 508 787 578 65 65 1099.7953582469 14 14 14 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 -0.0136509481 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.733057 0.000000 3.012220 3.146718 0.000000 6.298473 6.300179 6.734613 0.000000 2.871895 2.877373 1.342442 5.393604 0.000000 4.168743 4.169970 4.153164 2.581694 2.811910 0.000000 1.911038 4.180934 2.360863 4.816379 1.407470 2.405393 0.000000 4.173915 1.919292 2.431862 4.812585 1.406923 2.399875 2.404132 0.000000 2.854881 4.700256 3.638687 3.497450 2.437062 1.401400 1.383496 2.780968 0.000000 4.700324 2.859085 3.689417 3.494567 2.441998 1.399335 2.789290 1.384403 2.429836 0.000000 5.295417 5.297169 5.578876 1.155817 4.237787 1.425878 3.708624 3.704421 2.446753 2.444130 0.000000 2.960009 5.782207 4.505888 3.480326 3.417051 2.156455 2.146141 3.862926 1.081974 3.408593 2.668885 0.000000 5.782309 2.963110 4.576106 3.479498 3.421759 2.156539 3.871281 2.148928 3.410166 1.081998 2.668615 4.302010 0.000000 3.980761 2.565655 0.969450 7.186364 1.925921 4.630091 3.192532 2.510523 4.358950 3.885593 6.039280 5.305859 4.606417 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.864,-.9338,0;2.869,-.9124,0;-.0656,-2.0483,0;-.0203,4.6862,0;-.0011,-.7074,0;-.0097,2.1045,0;-1.207,.0183,0;1.1971,.0301,0;-1.2221,1.4017,0;1.2077,1.4144,0;-.0157,3.5304,0;-2.16,1.9413,0;2.142,1.9601,0;.8161,-2.4514,0; 0.6495878 0.3669846 0.2345025 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= 508 RedAO= T EigKep= 1.92D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 8.94D-07 NBFU= 506 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= 564 564 564 564 564 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -5546.93280722813 -5546.96675568823 -0.033948460103 -5546.96665268641 0.000103001817 -5546.96698965078 -0.000336964361 -5546.96701360463 -0.000023953851 -5546.96701522425 -0.000001619627 -5546.96701552935 -0.000000305095 -5546.96701557333 -0.000000043980 -5546.96701557847 -0.000000005142 -5546.96701557875 -0.000000000276 -5546.96701557873 0.000000000014 -5546.96701557861 0.000000000127 -5546.96701558 12 5.539026736886e+03 -1.543185403795e+04 3.246079844929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323942998 LenY= 11323608336 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. PT1760S Tue Apr 4 15:58:05 2023 -482.85749 -482.84466 -62.51040 -62.49755 -56.33061 -56.32680 -56.32677 -56.31786 -56.31399 -56.31377 -19.19019 -14.32807 -10.28858 -10.26085 -10.25630 -10.23582 -10.23099 -10.22063 -10.21881 -8.72145 -8.70859 -6.55185 -6.54032 -6.54019 -6.53932 -6.52755 -6.52690 -2.66296 -2.65965 -2.65950 -2.65038 -2.65029 -2.65027 -2.64709 -2.64659 -2.63714 -2.63714 -1.10529 -0.93136 -0.90804 -0.85132 -0.82581 -0.77602 -0.75358 -0.68263 -0.64325 -0.58872 -0.56032 -0.53189 -0.46892 -0.46484 -0.45222 -0.43778 -0.42449 -0.41067 -0.39000 -0.38390 -0.36538 -0.35926 -0.35681 -0.32525 -0.31875 -0.30607 -0.27130 -0.25835 -0.06608 -0.05367 -0.05017 -0.01868 -0.00987 0.00909 0.01433 0.01643 0.03341 0.03575 0.03848 0.04705 0.04894 0.05375 0.05983 0.06468 0.06812 0.07318 0.07427 0.09179 0.09181 0.10388 0.10978 0.11210 0.11662 0.11975 0.12940 0.13930 0.14882 0.15723 0.15873 0.15932 0.16031 0.17102 0.17986 0.18088 0.18674 0.19498 0.20582 0.20688 0.20764 0.21390 0.22162 0.22689 0.23485 0.23830 0.23862 0.24177 0.25187 0.25495 0.25620 0.26736 0.27485 0.27634 0.27904 0.27981 0.28711 0.29177 0.29543 0.30187 0.31081 0.32957 0.33636 0.34707 0.35127 0.36996 0.37595 0.38260 0.40078 0.40168 0.40371 0.40743 0.43608 0.44403 0.45679 0.45712 0.46063 0.46285 0.46630 0.48348 0.48613 0.48833 0.49072 0.50262 0.50977 0.51374 0.52348 0.53437 0.53631 0.56373 0.56381 0.56950 0.58640 0.59985 0.60614 0.60629 0.60744 0.61873 0.62713 0.63742 0.64349 0.65746 0.66929 0.67461 0.68613 0.68635 0.70709 0.70905 0.71375 0.71969 0.73361 0.74827 0.77682 0.77901 0.78147 0.80694 0.81138 0.81167 0.82555 0.85446 0.86560 0.86692 0.88610 0.88853 0.89877 0.90185 0.90663 0.92420 0.93485 0.94153 0.94685 0.96829 0.97148 0.98333 1.00970 1.01331 1.01506 1.02704 1.04381 1.05601 1.07222 1.07382 1.08681 1.09012 1.10124 1.11394 1.12650 1.12658 1.16406 1.18737 1.19094 1.21705 1.22750 1.23077 1.23458 1.24061 1.27729 1.27838 1.28390 1.29049 1.29186 1.29909 1.31079 1.33267 1.34016 1.36275 1.38203 1.38532 1.41093 1.42801 1.44270 1.44595 1.44900 1.47486 1.48005 1.48871 1.50866 1.51011 1.52311 1.52954 1.54397 1.54449 1.55253 1.56547 1.59249 1.60987 1.61363 1.62229 1.62324 1.62804 1.63673 1.64399 1.64701 1.69118 1.69478 1.70525 1.71258 1.71501 1.72666 1.73836 1.75660 1.77757 1.77903 1.81597 1.88507 1.89326 1.90242 1.90821 1.93100 1.99412 2.00158 2.01056 2.02158 2.03899 2.04905 2.06050 2.07651 2.09271 2.14241 2.15247 2.21185 2.24034 2.25217 2.26703 2.28102 2.30950 2.35746 2.37278 2.40030 2.42507 2.44600 2.45798 2.47416 2.49560 2.57291 2.58478 2.61489 2.61558 2.62627 2.69789 2.72301 2.75216 2.75526 2.75788 2.77188 2.79502 2.80294 2.83154 2.84405 2.84651 2.85754 2.87022 2.87698 2.88065 2.95915 2.96512 2.97745 2.98988 2.99063 3.06633 3.09357 3.09768 3.09960 3.11294 3.13220 3.18470 3.20767 3.21055 3.22272 3.22792 3.23288 3.28187 3.28254 3.29968 3.31592 3.35410 3.35805 3.37665 3.39981 3.40010 3.40859 3.41829 3.42419 3.43677 3.44890 3.48455 3.50737 3.51210 3.53032 3.54859 3.58055 3.58399 3.58926 3.60386 3.65408 3.66405 3.68896 3.71731 3.72101 3.72599 3.76361 3.80025 3.81481 3.88091 3.88918 3.91226 3.93385 3.94891 3.95646 4.05335 4.06644 4.08762 4.14023 4.14301 4.15521 4.17543 4.21540 4.29515 4.29549 4.30569 4.31074 4.34870 4.37369 4.37864 4.40036 4.40614 4.42907 4.46763 4.54145 4.57734 4.60482 4.62131 4.66475 4.69382 4.71580 4.83044 4.85321 4.96980 5.01211 5.08334 5.15236 5.20409 5.22555 5.26429 5.40674 5.52905 5.56107 5.60391 5.67677 5.77773 5.80343 5.85507 5.93117 6.18474 6.37871 6.49265 6.54972 6.69967 6.92618 6.99839 6.99979 7.04857 7.06884 7.07332 7.08060 7.11225 7.14739 7.16857 7.18234 7.24908 7.30218 7.32158 7.32897 7.36193 7.36363 7.44718 7.45441 7.45792 7.56960 7.57084 7.57174 7.58180 7.60247 7.69030 7.72577 7.76735 7.81061 7.81199 7.88014 7.90704 7.99302 8.00344 8.03273 8.05849 8.11413 8.21613 8.29409 8.37039 8.38305 8.45794 8.60810 8.67481 8.68542 8.75444 8.75825 8.76761 8.77153 8.90977 8.97583 9.01367 9.02800 9.32713 10.19071 10.20574 10.86644 10.92205 11.16610 14.36000 14.47472 14.50101 14.88269 15.07991 24.12566 24.82493 25.04014 25.26034 25.33352 25.39228 25.74285 37.02881 48.19178 48.22430 50.18499 289.77236 289.80222 289.97181 290.04517 290.34004 290.394921021 .04907 1021.08617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.084845 -0.143675 -0.642889 -1.113381 0.155608 1.024983 0.100147 0.363691 -0.518298 -0.521939 0.739753 0.171656 0.172122 0.297068 -0.00000 1.8325 -4.4190 0.0002 4.7839 -82.7616 -115.0970 -89.3542 -3.7157 -0.0000 0.0004 12.9760 -19.3594 6.3834 -3.7157 -0.0000 0.0004 7.5895 -267.7845 -0.0004 11.7519 -21.5706 -0.0001 0.5899 -25.9524 0.0023 -0.0001 -2030.6989 -2919.8224 -102.6735 -1.0581 0.0068 -22.4314 0.0054 0.0082 -0.0031 -630.9416 -383.1416 -349.9977 -0.0005 0.0023 0.0235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-04T00:00:00.000 0 Single Point bromoxynil CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-5546.9670156 RMSD=3.400e-09 Dipole=-0.7156682,1.740761,0.0000687 Quadrupole=9.630344,-14.3762337,4.7458898,-2.8354884,0.0000255,-0.0002763 PG=C01 [X(C7H3Br2N1O1)] 0 2.8654899413 0.8435833505 0.0000281152 0 -2.8675657585 0.8396399105 -0.0000169287 0 0.07043309 1.9665814623 -0.0000147012 0 0.0046948677 -4.7677103623 -0.0000175859 0 0.0018574187 0.6258925228 0.0000086137 0 0.0019368638 -2.1860176325 0.0000347417 0 1.2056134713 -0.103452451 0.0000244199 0 -1.1985141794 -0.107960936 0.000004578 0 1.21650053 -1.4869052618 0.0000355474 0 -1.2133294181 -1.4922842463 0.0000166492 0 0.0036442003 -3.6118943268 0.0000526665 0 2.1526913388 -2.0293200961 0.0000482352 0 -2.1493149971 -2.0351016121 0.0000137625 0 -0.810025496 2.3723220034 0.000013881