%chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/octanol/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization triticonazole_Z CONF22 octanol 0 1 Cl 5.9076854105 0.2512405880 -0.2938484151 O -2.5562685628 0.2587268962 1.7780708341 N -2.2734648377 -1.8430220940 -0.3294456003 N -1.4278034481 -2.1493580241 -1.3156066003 N -1.1740544895 -3.5677200083 0.3949188442 C -3.0133259597 1.8843422762 -0.0557339074 C -2.4352174719 0.5177027878 0.4070635531 C -2.2998120239 2.0865433133 -1.4044980473 C -0.9831779911 0.6310936885 0.0149526038 C -0.9247788831 1.3986235266 -1.2767505353 C -3.0741675752 -0.6466992486 -0.3919495425 C -2.5879458240 2.9795447898 0.9234339560 C -4.5319121118 1.9032452978 -0.1904065184 C 0.0148259899 0.1664855187 0.7676851463 C 1.4464351116 0.2025565315 0.4661118022 C -2.1045023277 -2.6893848584 0.6881068815 C 2.3613319198 0.2382444080 1.5230452700 C 1.9575964544 0.1573781547 -0.8331613180 C -0.7931941575 -3.1902304642 -0.8402644912 C 3.7273468320 0.2604545180 1.3014079085 C 3.3224889201 0.1741892653 -1.0724084911 C 4.1997107818 0.2321302428 -0.0017978828 H -2.2082160323 3.1460030146 -1.6467893339 H -2.8773664864 1.6379115506 -2.2153310103 H -0.1004591593 2.1145433757 -1.2683214389 H -0.7480121892 0.7345570096 -2.1262231245 H -3.1888350249 -0.4048489681 -1.4464737456 H -4.0696550863 -0.8677959001 -0.0028458469 H -1.5072985031 3.0107371281 1.0752580144 H -2.8902823321 3.9549246847 0.5380451353 H -3.0537600508 2.8608818796 1.9024947765 H -4.9017924697 1.1870502999 -0.9255376472 H -5.0298451612 1.6943333310 0.7602623095 H -4.8701277560 2.8898919916 -0.5124279134 H -3.4890151359 0.2247981914 2.0148962075 H -0.2343316607 -0.2793035770 1.7251346670 H -2.6773405839 -2.6379414431 1.5997341352 H 1.9989804299 0.2531881760 2.5437445783 H 1.2906576078 0.0718617636 -1.6791041733 H -0.0295270083 -3.6988682741 -1.4080162933 H 4.4135120455 0.2948004950 2.1368453410 H 3.6934717609 0.1293130331 -2.0874953482 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/octanol/CONF22/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 triticonazole_Z CONF22 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/octanol/CONF22/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 triticonazole_Z CONF22 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/octanol/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point triticonazole_Z CONF22 octanol 0 1