%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF176/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF176 octanol 0 1 Cl 5.2576549374 3.3055417776 -0.6981175795 O -1.8907667747 -1.1544302221 1.4257407514 N -0.7523716132 -2.8097076741 -0.6050947893 N 0.4176164060 -2.6355397887 -1.2250832646 N 0.5605449614 -4.3147262349 0.2469592684 C -1.9188104211 -0.7225164891 0.0831262968 C -3.1629974306 0.1408518044 -0.2288417446 C -0.7159375951 0.2390991072 -0.1541848417 C -2.7516688885 1.5268150619 0.2545798515 C -1.3246425751 1.6557307176 -0.2618012255 C -4.5220728145 -0.3887892390 0.2682550628 C -1.8819825491 -1.9422683733 -0.8466442374 C 0.3843505109 0.1456745837 0.9111720351 C -4.8759846592 0.0182581407 1.6983671125 C -5.6351206800 0.0645900352 -0.6735335750 C 1.6038533548 0.9351757619 0.5229202095 C -0.6504285135 -3.8091179565 0.2720356131 C 1.9232379548 2.1345894255 1.1516601705 C 2.4448029137 0.4857796290 -0.4946517670 C 3.0410482794 2.8715777427 0.7838658072 C 3.5670528794 1.2039379019 -0.8748657575 C 1.1722985137 -3.5600664771 -0.6850857132 C 3.8554265467 2.3973785393 -0.2297835528 H -3.2192463845 0.1929523930 -1.3249600930 H -0.2606854705 -0.0226921804 -1.1120416168 H -2.7663248585 1.5744068895 1.3462676098 H -3.4080321869 2.3183997454 -0.1116141875 H -1.3364140322 1.9803738770 -1.3045613973 H -0.7480536195 2.4018207159 0.2875032559 H -4.5065891916 -1.4862865194 0.2281714122 H -1.8445483292 -1.6306971640 -1.8895579876 H -2.7865261397 -2.5426495775 -0.7238564197 H 0.6755262089 -0.8956329279 1.0638891452 H 0.0101094640 0.5086456663 1.8704700292 H -2.6835042201 -1.6703684188 1.6098576337 H -5.7897046984 -0.4867911197 2.0173737216 H -4.1016966321 -0.2264078167 2.4251247381 H -5.0614799426 1.0917370138 1.7727073515 H -5.6901469081 1.1547503159 -0.7251949097 H -6.6096332425 -0.2951707491 -0.3375751418 H -5.4806210271 -0.3067105517 -1.6882812128 H -1.4726516225 -4.1413159082 0.8859337114 H 1.2944538472 2.5075553458 1.9512617771 H 2.2217670388 -0.4457301264 -1.0024791261 H 3.2694391705 3.8015421796 1.2871719964 H 4.2088311518 0.8343745121 -1.6634628200 H 2.2014802266 -3.6967672454 -0.9793643943 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF176/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction ipconazole_RSR CONF176 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF176/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum ipconazole_RSR CONF176 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF176/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point ipconazole_RSR CONF176 octanol 0 1