%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF238/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF238 octanol 0 1 Cl 5.4348246807 2.7989666779 -1.2806750314 O -2.4530966435 0.3648737960 1.8690453983 N -0.8664968538 -2.7187334743 0.6157749061 N 0.4664441452 -2.7160833325 0.5320084107 N -0.3886639314 -4.3290735707 -0.7612717536 C -1.8492765613 -0.3998400665 0.8474796192 C -2.8024419670 -0.4567959320 -0.3691032392 C -0.6044064830 0.3110749797 0.2847755295 C -2.3573199206 0.6923034332 -1.3086778871 C -1.2124680175 1.4040645928 -0.5861505117 C -4.3086455617 -0.5236218437 -0.0525747454 C -1.5751267657 -1.7872252859 1.4605751001 C 0.3928341553 0.7989032587 1.3353734343 C -4.9716396776 0.8172972437 0.2622363671 C -5.0487304696 -1.1852949084 -1.2136500370 C 1.6581751799 1.3101670114 0.7071362848 C -1.3608538742 -3.6880932226 -0.1589045338 C 2.6253295899 0.4177083871 0.2485109928 C 1.8849273151 2.6717856735 0.5333821154 C 3.7866057218 0.8640497967 -0.3621163947 C 3.0404339812 3.1391564985 -0.0772993403 C 0.7076135447 -3.6933537378 -0.3045131222 C 3.9838760216 2.2274715328 -0.5203580994 H -2.5650008578 -1.3935171156 -0.8841631221 H -0.0857725470 -0.3942307829 -0.3739596089 H -3.1671807246 1.3771970736 -1.5597925915 H -2.0013440331 0.2794446907 -2.2543493882 H -0.4909877923 1.8489934872 -1.2727278390 H -1.5969359639 2.2111018549 0.0440260335 H -4.4368796196 -1.1703887347 0.8233592170 H -2.5223118592 -2.2497148664 1.7428478492 H -0.9904330735 -1.6823839683 2.3763976602 H 0.6444742400 -0.0180689880 2.0182372303 H -0.0550628046 1.5927858836 1.9387049624 H -1.8713673262 0.3834859515 2.6373203941 H -4.4318440962 1.3960071046 1.0080383010 H -5.0741964567 1.4371276517 -0.6309673878 H -5.9819918813 0.6521746959 0.6428991007 H -4.9144287287 -0.6243849540 -2.1423544521 H -6.1223928119 -1.2386036517 -1.0205173662 H -4.6986051029 -2.2043247944 -1.3925737911 H -2.4168264815 -3.8938417964 -0.2430296618 H 2.4686962623 -0.6479501440 0.3716976066 H 1.1509970809 3.3890306055 0.8808985033 H 4.5283860151 0.1563523723 -0.7075657747 H 3.1989264529 4.2019517547 -0.2021197412 H 1.7122993694 -3.9632082150 -0.5911261815 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF238/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 CONF238 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF238/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 CONF238 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF238/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 CONF238 octanol 0 1