%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF140/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RR CONF140 water 0 1 Cl 2.1555465557 -0.7181042574 -1.8691164703 Cl 0.4749889255 -5.3768973833 0.0902968469 O -0.8349257802 1.0779012353 0.9926246397 O 0.0900427970 1.2234671290 -1.0315555499 N 1.5474976139 2.6644783703 0.8758427330 N 2.1845680385 3.3516133781 -0.0762355515 N 1.0755630179 4.7444844199 1.2907166740 C 0.2683506533 0.6673220161 0.2325757568 C -1.8972393465 1.4701069334 0.1182976800 C -1.3052178159 1.2117515410 -1.2662170758 C -3.1693310670 0.6975162456 0.4027128768 C 1.5321619199 1.2261070801 0.8880530944 C 0.3419999638 -0.8591526680 0.1768820262 C -4.3283571202 1.1594584239 -0.4736807999 C 1.1446101588 -1.5463258623 -0.7331602249 C -0.3951341825 -1.6230098635 1.0764182892 C -5.6038544823 0.3801474560 -0.1931565766 C 1.1889653907 -2.9321735155 -0.7692271709 C -0.3655750625 -3.0073440743 1.0676435906 C 0.8849986852 3.5052325506 1.6717742191 C 0.4258453124 -3.6508424880 0.1336560414 C 1.8752754540 4.5860820742 0.2192268899 H -2.0721614337 2.5410405903 0.2694179748 H -1.6306078822 0.2443550880 -1.6697043808 H -1.5430576071 1.9868015443 -1.9921839286 H -3.4409089345 0.8213183623 1.4547681136 H -2.9914933711 -0.3711121167 0.2440710918 H 2.4293134755 0.8774175288 0.3834190925 H 1.5803557520 0.8742857153 1.9178898538 H -4.0660450550 1.0511671462 -1.5305229075 H -4.5054853658 2.2265009586 -0.3111569723 H -1.0166239699 -1.1292477128 1.8091183388 H -5.4678515733 -0.6848042846 -0.3906242004 H -5.9114114224 0.4846206616 0.8489979571 H -6.4283502422 0.7274823347 -0.8164774654 H 1.8113830719 -3.4379757196 -1.4940769803 H -0.9557301748 -3.5671683795 1.7793040752 H 0.3033164068 3.1813684449 2.5199599715 H 2.2483241392 5.4135521438 -0.3641428006 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF140/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 CONF140 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF140/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 CONF140 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF140/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 CONF140 water 0 1