%chk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/octanol/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization azaconazole CONF12 octanol 0 1 Cl 1.4639000919 1.1748080886 -1.6540163853 Cl 4.3418366167 -3.0325133818 -0.1010067780 O -1.3148784853 0.3848354941 -1.1051143070 O -1.8357520797 -0.7145280283 0.7821910933 N -1.8494335300 2.1287191588 1.0312795445 N -2.8049588989 1.9752824729 1.9503083385 N -3.4178722915 3.4998319270 0.4288361918 C -0.8478682594 0.0589910107 0.1772334237 C -0.6590011308 1.3229616262 1.0260016609 C 0.4722248395 -0.7014806204 0.0757583948 C -2.5600308932 -0.2626218503 -1.3299298844 C -2.5903523530 -1.3248014674 -0.2517943811 C 1.5423330366 -0.2764720796 -0.7106250050 C 0.6513157912 -1.8648233495 0.8175462508 C 2.7335972217 -0.9839070270 -0.7689644012 C 1.8270942024 -2.5948629167 0.7731922211 C -2.2311976187 3.0335680019 0.1258151834 C 2.8617984776 -2.1445572806 -0.0264441521 C -3.7214743163 2.8183820219 1.5520734776 H 0.1646185331 1.9235847599 0.6447370380 H -0.4171758364 1.0498378192 2.0522264444 H -2.5784181616 -0.6754685638 -2.3388460554 H -3.3857774619 0.4481613110 -1.2286961697 H -3.5895792089 -1.5403969585 0.1231328512 H -2.1275277448 -2.2604199619 -0.5837882691 H -0.1487918157 -2.2203194833 1.4516155278 H 3.5470988324 -0.6313276678 -1.3877289102 H 1.9273397733 -3.4982093099 1.3584682910 H -1.6174340924 3.3225929664 -0.7127034002 H -4.6447866719 2.9527210567 2.0941237605 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/octanol/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction azaconazole CONF12 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/octanol/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum azaconazole CONF12 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/octanol/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point azaconazole CONF12 octanol 0 1