%chk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization azaconazole CONF6 water 0 1 Cl 0.4954097477 -1.1122358583 2.2297703925 Cl 4.5693743458 -2.5286382115 -0.8924239574 O -1.2165040324 0.6511032777 -1.5592138367 O -1.6995157244 -0.4307741342 0.3548272159 N -1.7260169094 2.3668764681 0.6434130900 N -2.1344012961 3.2505754788 -0.2725709777 N -3.7449172479 2.8969469903 1.2509506198 C -0.7201115220 0.3348656914 -0.2851112430 C -0.4974900938 1.6329675449 0.5072424829 C 0.5974704530 -0.4214435389 -0.4201465045 C -2.5318474592 0.1294343205 -1.6931570891 C -2.5601500074 -0.9575450077 -0.6435965678 C 1.2087201654 -1.0728221307 0.6513067866 C 1.2623400313 -0.4495357714 -1.6424688408 C 2.4257608265 -1.7233466929 0.5152429440 C 2.4768846176 -1.0936301746 -1.8074454126 C -2.7003999429 2.1581386096 1.5308129209 C 3.0501404497 -1.7257646385 -0.7193878364 C -3.3414584833 3.5385259093 0.1374769701 H 0.2308756802 2.2588369414 -0.0045741533 H -0.1075147641 1.4225786086 1.5009988951 H -2.6696081542 -0.2446872905 -2.7068233643 H -3.2776820181 0.9072045871 -1.5013282002 H -3.5452174519 -1.1191440303 -0.2094326580 H -2.1813662360 -1.9093573299 -1.0293935465 H 0.8257233713 0.0435438440 -2.4982552089 H 2.8766479784 -2.2187604833 1.3637203131 H 2.9626514113 -1.0967245257 -2.7729147192 H -2.5991652108 1.4865266879 2.3679546462 H -3.9576552846 4.2526661029 -0.3856077805 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction azaconazole CONF6 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF6/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 azaconazole CONF6 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point azaconazole CONF6 water 0 1