%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ipconazole_RSS CONF1 water 0 1 Cl 5.2581433520 0.1048712233 -0.7144086132 O -1.3248772832 -0.1077908452 -1.4109218105 N -0.2666433428 1.6208820046 0.7428377826 N 0.5688846886 1.7510266202 -0.2937422358 N 1.6411918628 2.1773950981 1.6247009141 C -1.8520200738 -0.1075461213 -0.1027568236 C -3.3660849618 -0.4335705002 -0.1802735876 C -1.2533222379 -1.2291963619 0.8208914428 C -3.6553663335 -1.0910385798 1.1666244676 C -2.4621065947 -2.0109229962 1.3571991382 C -4.3319681860 0.6953508013 -0.5657270203 C -1.6562465617 1.2711022589 0.5475887144 C -0.2512263248 -2.1741971053 0.1521185049 C -5.7761563565 0.2009201866 -0.5014339617 C -4.0610274785 1.2650359694 -1.9554991747 C 1.1188835190 -1.6021739979 -0.0856368668 C 0.3897071987 1.8661525602 1.8747355413 C 1.6173573659 -1.3880883538 -1.3673430242 C 1.9419503195 -1.2939699707 0.9955708473 C 2.8894287474 -0.8725196318 -1.5724210359 C 3.2149593913 -0.7802618700 0.8135026444 C 1.6980439133 2.0756883678 0.2859131474 C 3.6767312235 -0.5696005038 -0.4754916581 H -3.4587924266 -1.2173489870 -0.9461554384 H -0.7505685017 -0.7601623110 1.6728517579 H -4.6001446420 -1.6336296963 1.1773765558 H -3.7091887548 -0.3398537132 1.9620870055 H -2.3162940893 -2.3315635226 2.3893963691 H -2.6130188040 -2.9156992910 0.7604056170 H -4.2391257775 1.5072629205 0.1649199252 H -2.1292416198 1.3014041069 1.5281973548 H -2.1087898443 2.0551828998 -0.0589213313 H -0.6677618548 -2.5590202653 -0.7806422801 H -0.1450702142 -3.0396452131 0.8136036130 H -0.4570042956 0.3219420699 -1.4016551167 H -6.0749073758 -0.0814308672 0.5079132622 H -5.9245122821 -0.6676500030 -1.1480419735 H -6.4645669527 0.9793612203 -0.8349451232 H -4.1248704054 0.4834102106 -2.7162400689 H -3.0796092647 1.7273312671 -2.0465385454 H -4.8029991101 2.0259763522 -2.2049916627 H -0.0813840918 1.8245673224 2.8441634250 H 1.0097520450 -1.6314515011 -2.2299948998 H 1.5876475420 -1.4569571804 2.0064622019 H 3.2556406494 -0.7106327375 -2.5771468147 H 3.8337867074 -0.5421242623 1.6675939235 H 2.5926052866 2.2630927887 -0.2859817335 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ipconazole_RSS CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF1/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 ipconazole_RSS CONF1 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ipconazole_RSS CONF1 water 0 1