%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF141/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF141 water 0 1 Cl 1.4520237940 1.5708842956 2.1708572861 Cl 4.9257128080 0.3188594802 -1.6648937394 O -1.3177319583 -1.2139336592 -0.0393338725 O -0.7130602345 -0.4345855271 1.9822968663 N -1.4587077559 1.4764971271 -1.0402762670 N -2.4281264820 1.0147517700 -1.8352053304 N -0.8910988662 2.1261063726 -3.0361559922 C -0.6547298918 -0.1674167016 0.6113016293 C -1.8246199295 -2.1371152583 0.9251863332 C -0.9495008722 -1.8269248962 2.1274391865 C -3.3130005934 -1.9283804231 1.1555622469 C -1.4023051960 1.1554628499 0.3618959988 C 0.7797649055 -0.0832130889 0.0942969129 C -3.9498116258 -3.0630569248 1.9479244416 C 1.7625817058 0.6889070579 0.7125562135 C 1.1302844938 -0.7242425406 -1.0907505082 C -5.4339555792 -2.8322663738 2.1869677394 C 3.0388156676 0.8129471383 0.1839984549 C 2.3953760279 -0.6165280569 -1.6424367190 C -0.5506469264 2.1251070469 -1.7718721235 C 3.3417905106 0.1569155122 -0.9955307362 C -2.0452922852 1.4335709647 -3.0119280987 H -1.6432030290 -3.1459592187 0.5460542152 H -1.4344275808 -1.9963981840 3.0881107155 H -0.0123739466 -2.3926477106 2.1047462717 H -3.8063717981 -1.8488069963 0.1828788222 H -3.4836651145 -0.9773115642 1.6715363782 H -0.9223339796 1.9803442199 0.8858314076 H -2.4210316442 1.0753611989 0.7373466779 H -3.4438738256 -3.1825194226 2.9104517580 H -3.8060582638 -4.0044042981 1.4097353144 H 0.3977373186 -1.3255453047 -1.6086885349 H -5.9750998802 -2.7255276026 1.2449362290 H -5.8839885618 -3.6622930941 2.7324249570 H -5.6043668823 -1.9246087996 2.7687069805 H 3.7802629955 1.4178496493 0.6868720768 H 2.6292813338 -1.1266549780 -2.5660102466 H 0.3226251409 2.5953694087 -1.3469353790 H -2.6299626704 1.2348273574 -3.8963033793 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF141/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_RS CONF141 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF141/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_RS CONF141 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF141/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RS CONF141 water 0 1