%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF242/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF242 octanol 0 1 Cl 5.4907229465 2.7283043377 -1.2637762437 O -2.4460942241 0.3968679210 1.8645665488 N -0.8862753813 -2.7008940703 0.6095299169 N 0.4460142473 -2.6997951339 0.5160592888 N -0.4228791439 -4.2892019811 -0.7970699329 C -1.8412530063 -0.3753789320 0.8489295908 C -2.7798287677 -0.4113275333 -0.3750708423 C -0.5848765681 0.3194209851 0.2934218644 C -2.3754999839 0.8023271312 -1.2485411364 C -1.1714686361 1.4452591711 -0.5514439011 C -4.2839439987 -0.5661821777 -0.0820186573 C -1.5889247111 -1.7676544703 1.4584531894 C 0.4308934733 0.7623001497 1.3455966361 C -5.0162956230 0.7259097453 0.2774226780 C -4.9789004287 -1.2208264770 -1.2746180765 C 1.7010668646 1.2640556470 0.7188080955 C -1.3888258288 -3.6549164921 -0.1775015956 C 2.6437412987 0.3648609224 0.2232758379 C 1.9574992965 2.6246959529 0.5844016067 C 3.8085540277 0.8035861689 -0.3860862107 C 3.1172146483 3.0846454312 -0.0241678127 C 0.6780604753 -3.6632081111 -0.3391351614 C 4.0350865747 2.1663685676 -0.5053749348 H -2.4878445044 -1.3071561054 -0.9334561467 H -0.0872817456 -0.3847482433 -0.3820647377 H -3.1868641472 1.5180787365 -1.3787987177 H -2.1006414159 0.4654939364 -2.2493220316 H -0.4493661879 1.8599499750 -1.2559840526 H -1.4954701888 2.2660484807 0.0941144350 H -4.3894144749 -1.2510106478 0.7677516037 H -2.5427507552 -2.2226547091 1.7301214738 H -1.0107670213 -1.6760795073 2.3800337983 H 0.6717664106 -0.0763907367 2.0052282144 H 0.0052942585 1.5497917541 1.9733433187 H -1.8525267845 0.4475728093 2.6223930926 H -5.1380351762 1.3767009545 -0.5908911694 H -6.0215533816 0.4961789522 0.6373371278 H -4.5125279164 1.2981275350 1.0529603031 H -4.8706012387 -0.6166630361 -2.1792896930 H -6.0490006266 -1.3413953906 -1.0926001405 H -4.5709266860 -2.2107336948 -1.4908146088 H -2.4459991341 -3.8549280498 -0.2578453161 H 2.4654262287 -0.7003040416 0.3166048936 H 1.2447723145 3.3479627884 0.9621660176 H 4.5300727144 0.0896088571 -0.7603105732 H 3.2982929725 4.1470707606 -0.1168122634 H 1.6803624731 -3.9293329745 -0.6377895832 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF242/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 CONF242 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF242/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 CONF242 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF242/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 CONF242 octanol 0 1