%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF212/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RR CONF212 water 0 1 Cl 0.5056366927 -1.3175440089 2.3478984800 Cl 1.6059678746 -5.3820984851 -0.9153255514 O -0.8168281448 0.6586228332 0.6240790531 O -0.0784217547 1.0366585539 -1.4645911749 N 1.2687926942 2.6152420728 0.4370893667 N 0.8000770887 3.1089978781 1.5869422029 N 0.8262847801 4.6990274749 0.0017332250 C 0.2721588398 0.4731757706 -0.2313678182 C -1.7957064065 1.4843971349 -0.0040138961 C -1.4776230818 1.2639072533 -1.4735458555 C -3.1781958355 1.0593332668 0.4574469739 C 1.5276753452 1.2111970660 0.2585581587 C 0.5801438826 -1.0137725526 -0.3699818194 C -4.2624888036 2.1045411300 0.2134379716 C 0.7025625443 -1.8737267665 0.7204176902 C 0.8019274964 -1.5527599949 -1.6331863312 C -4.4843236189 2.4825492204 -1.2438271955 C 1.0126995725 -3.2162043555 0.5623464723 C 1.1158452133 -2.8883327020 -1.8204638786 C 1.2620812265 3.5684140700 -0.4964616926 C 1.2144965933 -3.7115598453 -0.7135753668 C 0.5564132926 4.3545248611 1.2755712761 H -1.6268323136 2.5341792266 0.2744823107 H -2.0142242494 0.3964683902 -1.8757703145 H -1.6778850742 2.1268745891 -2.1050794527 H -3.1302083964 0.8647389001 1.5314833762 H -3.4496669407 0.1131874186 -0.0210678884 H 2.3261568821 1.0915779975 -0.4743807465 H 1.8843088545 0.8060599771 1.2028639295 H -4.0289286279 3.0039692127 0.7902032356 H -5.1966228458 1.7172279526 0.6263645268 H 0.7319535582 -0.9179938218 -2.5043730583 H -5.3582081065 3.1263243863 -1.3462429937 H -3.6399267990 3.0313520224 -1.6622870425 H -4.6526295780 1.6025339646 -1.8668534273 H 1.0978854110 -3.8612893837 1.4254747511 H 1.2794985003 -3.2720542359 -2.8172397235 H 1.6013879727 3.4042004714 -1.5061773985 H 0.1734595556 5.0514820738 2.0043067475 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF212/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 CONF212 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF212/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 CONF212 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF212/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 CONF212 water 0 1