%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF100/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF100 octanol 0 1 Cl 5.2262854639 3.2956923174 -0.7908911452 O -1.9914517563 -1.1983591443 1.4416083186 N -0.7281664750 -2.7971669917 -0.4798008092 N 0.4305069825 -2.6498596699 -1.1279631707 N 0.6141342959 -4.2316469614 0.4438110561 C -1.9388678266 -0.7125523489 0.1175908796 C -3.1772674059 0.1348636034 -0.2523863631 C -0.7387100341 0.2564401419 -0.1319212473 C -2.7973837601 1.5274673913 0.2430998297 C -1.3504280975 1.6743464377 -0.2173485644 C -4.5548667615 -0.4041586862 0.1735670180 C -1.8719496961 -1.9601474254 -0.7612162264 C 0.3790270635 0.1490909346 0.9128588571 C -4.9686246348 -0.0492389414 1.5998809506 C -5.6262657872 0.0873341853 -0.7979686663 C 1.5954300697 0.9339315819 0.5073418729 C -0.6023836448 -3.7387661032 0.4565710271 C 1.9303157359 2.1316020256 1.1304915370 C 2.4142287568 0.4812511369 -0.5266462094 C 3.0421001957 2.8657460431 0.7394054037 C 3.5294222435 1.1970236067 -0.9303239787 C 1.2045154268 -3.5292426631 -0.5419322726 C 3.8335358743 2.3901306311 -0.2916714304 H -3.1771765828 0.1886650497 -1.3501168276 H -0.3014740749 0.0028717454 -1.1004794194 H -2.8600395872 1.5862228132 1.3346003198 H -3.4473623725 2.3119587028 -0.1478062456 H -1.3251204914 2.0332953060 -1.2480149752 H -0.7990824124 2.4041164579 0.3780121556 H -4.5323989133 -1.4977148351 0.1020334856 H -1.8247593270 -1.6787921710 -1.8117408092 H -2.7676619979 -2.5681751989 -0.6240148310 H 0.6635972722 -0.8948477211 1.0578749260 H 0.0311281364 0.5132905448 1.8835265648 H -1.9983833197 -0.4623977813 2.0617405909 H -5.9269088308 -0.5153114204 1.8383054812 H -4.2562374413 -0.3901281396 2.3496707754 H -5.0992322426 1.0274084506 1.7282645612 H -5.6979477170 1.1779562344 -0.7947919857 H -6.6108179900 -0.3028951792 -0.5322134663 H -5.4161264955 -0.2258851902 -1.8224909669 H -1.4108688585 -4.0363162153 1.1051037811 H 1.3191393207 2.5057733722 1.9431034237 H 2.1778484341 -0.4499516128 -1.0288215245 H 3.2832971029 3.7951020601 1.2377221137 H 4.1536775017 0.8261478676 -1.7322317828 H 2.2314572031 -3.6720003853 -0.8411505600 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF100/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 CONF100 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF100/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 CONF100 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF100/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 CONF100 octanol 0 1