%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF104/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF104 water 0 1 Cl 1.2884690094 -0.3047166597 -2.4445844071 Cl 5.8051900498 -0.1698982717 0.3756137270 O -0.8342801721 -0.7374779812 -0.4643013887 O -0.7327199216 0.2168880805 1.5547400766 N -2.0132912911 1.8719611696 -0.3672634520 N -2.7250614822 1.6019077991 -1.4644177816 N -4.0767164880 2.2322619567 0.2127126299 C -0.2243267472 0.2925715676 0.2572854472 C -1.5032416175 -1.6312565848 0.4264236545 C -1.0340016499 -1.1482625126 1.7938678064 C -3.0068501241 -1.5614879804 0.2199811713 C -0.5914457309 1.6682151298 -0.3095416813 C 1.2976256686 0.1462982367 0.2537448339 C -3.7551580929 -2.6726044181 0.9451258268 C 2.0393893445 -0.1196184447 -0.8960409395 C 2.0056358903 0.3349595667 1.4370564363 C -5.2582595291 -2.5780192033 0.7321590518 C 3.4224029386 -0.2217005884 -0.8676581173 C 3.3856176637 0.2402052705 1.4949942135 C -2.8317983694 2.2332949285 0.6222839095 C 4.0829911458 -0.0441958544 0.3348712777 C -3.9483070137 1.8332817504 -1.0672761532 H -1.1482257114 -2.6465776566 0.2272731277 H -1.7980347681 -1.2017373721 2.5685406944 H -0.1500119137 -1.6936964553 2.1396975344 H -3.2180468516 -1.6271395755 -0.8506838260 H -3.3827507201 -0.5893442230 0.5547056233 H -0.1910122385 1.7952994202 -1.3123422335 H -0.1486183990 2.4413615666 0.3180426979 H -3.5413347457 -2.6366311286 2.0175223987 H -3.3944207577 -3.6442672995 0.5956963237 H 1.4702890062 0.5644156644 2.3473699299 H -5.6536053388 -1.6358201145 1.1160348312 H -5.5118221218 -2.6319012758 -0.3281897258 H -5.7858853914 -3.3867556864 1.2385446687 H 3.9720952923 -0.4326669477 -1.7742799372 H 3.9015498056 0.3906446346 2.4326099050 H -2.4830450334 2.5093947430 1.6040520710 H -4.7886208574 1.7165020453 -1.7333190343 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF104/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 CONF104 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF104/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 CONF104 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF104/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 CONF104 water 0 1