%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ipconazole_RRS CONF4 water 0 1 Cl 5.2682311130 3.5691119530 0.1644716088 O -1.6350133952 -1.3758049612 1.6915670185 N -1.2064520590 -2.6553239553 -0.8283984631 N -0.5413607540 -2.7419009993 -1.9847069934 N 0.0811591802 -4.3946252689 -0.6044005830 C -1.8125344495 -0.6121608708 0.5204391263 C -2.9314662541 0.4587151514 0.6218016012 C -0.5881451351 0.2841958824 0.2334990587 C -2.5957144210 1.4451427319 -0.5108935334 C -1.0916640673 1.2802837924 -0.8069766043 C -4.3949382020 0.0038190190 0.6254751069 C -2.1757329975 -1.6066486163 -0.5857658862 C 0.7384811676 -0.3936240928 -0.1055657353 C -4.7198879753 -0.9769370992 1.7489821793 C -5.3155396361 1.2180334688 0.7341764063 C 1.8816647464 0.5811568233 -0.0463261694 C -0.8274181230 -3.6468929842 -0.0220363218 C 2.4882971890 0.8930701668 1.1683522289 C 2.3443515099 1.2210343087 -1.1929753671 C 3.5267855644 1.8087069766 1.2443230943 C 3.3807211377 2.1423805638 -1.1392132747 C 0.2178784624 -3.7911333203 -1.7985883183 C 3.9650713815 2.4273435920 0.0839053460 H -2.7549001412 0.9696391112 1.5797749271 H -0.4328817947 0.8376757727 1.1710001499 H -2.8419577947 2.4674858076 -0.2261653435 H -3.1914238796 1.2223750332 -1.3998237209 H -0.9318553285 0.8888823665 -1.8152360362 H -0.5529333312 2.2261944043 -0.7547885862 H -4.6141627091 -0.4821648483 -0.3327390829 H -2.3229729457 -1.0960983261 -1.5350276743 H -3.1214162615 -2.0890355284 -0.3382446873 H 0.6973781409 -0.8310065837 -1.1032648187 H 0.9246109371 -1.2090975272 0.5985036324 H -1.4892624285 -0.7715267683 2.4284304855 H -5.7851275232 -1.2148191569 1.7480314825 H -4.1789272076 -1.9177918752 1.6648113884 H -4.4817175797 -0.5480730636 2.7252331503 H -5.1997577951 1.9052362410 -0.1043974080 H -5.1196728972 1.7784365483 1.6520261834 H -6.3621158353 0.9092346784 0.7560840659 H -1.2416090783 -3.8038691757 0.9593826655 H 2.1528423304 0.4078686950 2.0772612871 H 1.8950841923 0.9977180402 -2.1530668737 H 3.9890576594 2.0315643137 2.1963662020 H 3.7266553189 2.6266671900 -2.0423627535 H 0.8946823115 -4.1396984945 -2.5627323030 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF4/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_RRS CONF4 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF4/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_RRS CONF4 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ipconazole_RRS CONF4 water 0 1