%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF130/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RR CONF130 water 0 1 Cl -0.0797033168 -0.8987551841 2.3517806244 Cl 0.2410022135 -5.2418279794 -0.7151776564 O -0.6219630510 1.2873240386 0.4387712691 O 0.4423619555 1.3559969902 -1.5280961389 N 1.8614189025 2.6631140332 0.5124916367 N 2.5290697366 3.3949580269 -0.3839328418 N 1.4587974111 4.7237393008 1.0739511388 C 0.4831165530 0.7839382744 -0.2559324809 C -1.5432513684 1.8807646141 -0.4769131678 C -0.9224490240 1.5802574641 -1.8369097875 C -2.9535484707 1.3531912779 -0.2811442713 C 1.7820334877 1.2291084933 0.4213504217 C 0.4278428736 -0.7412969982 -0.3330386784 C -3.1038468866 -0.1633943440 -0.2635095667 C 0.1775425967 -1.5559398918 0.7697043158 C 0.6449382901 -1.3744790928 -1.5527250354 C -4.5612064759 -0.5848232134 -0.1494046232 C 0.1184427577 -2.9369794799 0.6630200306 C 0.5898850182 -2.7510686166 -1.6906629137 C 1.2221863120 3.4675332127 1.3628196170 C 0.3207568115 -3.5219303390 -0.5744511348 C 2.2655364754 4.6150644447 0.0017439783 H -1.5425423069 2.9619035632 -0.3005280462 H -1.3676661500 0.7039128664 -2.3202735654 H -0.9911093954 2.4216877427 -2.5243134112 H -3.5674155826 1.7799666147 -1.0815996575 H -3.3558885618 1.7623385501 0.6497672474 H 2.6394816102 0.8744957825 -0.1472282828 H 1.8570369050 0.8062625620 1.4213516302 H -2.5429488705 -0.5760247563 0.5768705870 H -2.6739639258 -0.6073650823 -1.1655476810 H 0.8585107623 -0.7816265621 -2.4306408741 H -4.6583048367 -1.6706368704 -0.1194588483 H -5.0188511186 -0.1894160842 0.7593920704 H -5.1484693812 -0.2248020553 -0.9960742932 H -0.0822509343 -3.5431514802 1.5352341028 H 0.7542329258 -3.2070374330 -2.6566215250 H 0.6189084990 3.1047341700 2.1787692989 H 2.6744943081 5.4689695444 -0.5149920353 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF130/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF130 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF130/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RR CONF130 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF130/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RR CONF130 water 0 1