%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF142/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RR CONF142 water 0 1 Cl -0.0156154700 -1.1288359365 2.1245250189 Cl 0.6276850531 -5.2153895580 -1.2285824756 O -0.7077174109 1.1535046341 0.3413188678 O 0.3731542724 1.4221252111 -1.5816271967 N 1.6412103375 2.6669593900 0.6487320659 N 1.2047392272 3.1383446222 1.8191336041 N 1.6440922432 4.8264001787 0.4066774181 C 0.4377838123 0.7670614032 -0.3486316868 C -1.7477180439 1.3927312038 -0.6053118556 C -0.9956529323 1.5166495100 -1.9393379198 C -2.7904402158 0.2890334021 -0.6181585427 C 1.6948625910 1.2566126807 0.3714651050 C 0.5014031486 -0.7500874079 -0.5363086662 C -3.5130979268 0.0737417066 0.7069588497 C 0.2893562833 -1.6546766467 0.5032134308 C 0.7863530153 -1.2807419048 -1.7904733214 C -4.3480428210 1.2638860107 1.1574128005 C 0.3274399816 -3.0256756668 0.3011133716 C 0.8288247503 -2.6452391105 -2.0230105420 C 1.8882786067 3.6810164102 -0.1806444768 C 0.5904961039 -3.5081315463 -0.9688892925 C 1.2286960763 4.4295230269 1.6239612434 H -2.2095475806 2.3447832030 -0.3335074865 H -1.2743356680 0.7189207491 -2.6361333358 H -1.1592189826 2.4741579693 -2.4319190316 H -2.3216773437 -0.6467587634 -0.9379783304 H -3.5198965367 0.5434055832 -1.3947275621 H 2.5632190555 1.0476259900 -0.2527278611 H 1.8396334347 0.7353019860 1.3138784514 H -2.7874861537 -0.1860612761 1.4809221724 H -4.1630600875 -0.7980750702 0.6009711928 H 0.9768717968 -0.6157875185 -2.6208945800 H -5.0739761299 1.5496839597 0.3936079859 H -4.9038166027 1.0300293324 2.0661235423 H -3.7366925061 2.1412562659 1.3736668389 H 0.1538338225 -3.7032986351 1.1253280179 H 1.0433172770 -3.0206969928 -3.0134463349 H 2.2605823918 3.5457886975 -1.1829362431 H 0.9404393718 5.1205953562 2.4003559355 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF142/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 CONF142 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF142/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 CONF142 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF142/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 CONF142 water 0 1