%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF281/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF281 water 0 1 Cl 0.7362956588 -0.9313747451 -2.1957893875 Cl 5.5467249308 -0.7460208001 0.0785260596 O -1.1761404404 -0.4438592433 -0.0293236816 O -0.6713283671 0.9516657159 1.6545654936 N -1.9989352255 2.2007013010 -0.5039432780 N -2.9159916104 1.7077658658 -1.3400001357 N -3.8949168464 2.9418606709 0.2584318995 C -0.3421923480 0.6025929470 0.3325188088 C -1.6311085679 -1.0921354160 1.1496764491 C -1.6506570520 0.0518090646 2.1502168650 C -2.9854277659 -1.7149110476 0.8936279057 C -0.6157443615 1.8117575095 -0.5727038556 C 1.1354565790 0.2273450546 0.2532323492 C -2.9820339123 -2.8377147684 -0.1394360566 C 1.6887451761 -0.4474868825 -0.8344612262 C 2.0020695303 0.6027566441 1.2760183684 C -2.2238980013 -4.0803210954 0.3037405648 C 3.0405941383 -0.7543201455 -0.8934326598 C 3.3555182504 0.3142670283 1.2405663410 C -2.5985971199 2.9197113612 0.4473657988 C 3.8625749637 -0.3694282107 0.1503026526 C -4.0284016425 2.1814274165 -0.8458432199 H -0.9041052876 -1.8521392236 1.4641311296 H -2.6290926772 0.5434646970 2.1874655690 H -1.3823721298 -0.2642722239 3.1583956429 H -3.6724198239 -0.9228636901 0.5795842818 H -3.3643947165 -2.0963013952 1.8468884372 H -0.3715467788 1.5946044157 -1.6100064833 H 0.0048723960 2.6491434524 -0.2557977865 H -2.5694799401 -2.4681445283 -1.0811833544 H -4.0188429602 -3.1093679999 -0.3500377360 H 1.6160982682 1.1376828819 2.1313141148 H -1.1623004829 -3.8842106270 0.4612906850 H -2.6266846683 -4.4776078471 1.2375392889 H -2.2952886767 -4.8695972121 -0.4455138595 H 3.4418002138 -1.2852359868 -1.7453614714 H 3.9982329658 0.6207531890 2.0537548074 H -2.0593231503 3.4234718750 1.2330278604 H -4.9821427152 1.9782460533 -1.3068773015 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF281/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 CONF281 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF281/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 CONF281 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF281/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 CONF281 water 0 1