%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF157/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF157 octanol 0 1 Cl 5.3240741876 3.2431220580 -0.8078429130 O -2.0140543490 -1.0191733474 1.4809771379 N -0.7680952537 -2.9066690536 -0.3314094946 N 0.4289098745 -2.7933316635 -0.9131228258 N 0.4787079650 -4.3815786551 0.6618844079 C -1.9037952391 -0.7339112202 0.1046343781 C -3.1383761252 0.0923415289 -0.3065353886 C -0.6894985367 0.1945704543 -0.2389090035 C -2.7187615913 1.5253025284 0.0045507118 C -1.2976051111 1.5816656351 -0.5387320193 C -4.5077444102 -0.3632565672 0.2304684987 C -1.8755129608 -2.0479290843 -0.6878533041 C 0.3756750628 0.2445694269 0.8639219503 C -4.8601333887 0.1809212310 1.6124745540 C -5.6029687531 0.0245587063 -0.7616067821 C 1.6054656979 1.0011828410 0.4472196970 C -0.7225653615 -3.8555517770 0.6072991334 C 2.4910780330 0.4566013027 -0.4812194628 C 1.8946059943 2.2566907757 0.9716113033 C 3.6326851513 1.1367691308 -0.8730683376 C 3.0318325932 2.9556977461 0.5906090830 C 1.1421472084 -3.6973920153 -0.2891377541 C 3.8941451446 2.3861910005 -0.3303908676 H -3.1835405047 0.0159829459 -1.4020530866 H -0.2064243636 -0.1904470673 -1.1396601746 H -2.7225563180 1.7056033451 1.0824872340 H -3.3744584301 2.2700475315 -0.4502485419 H -1.3216079989 1.7527591372 -1.6173169714 H -0.7147149580 2.3984427161 -0.1094673137 H -4.5068382916 -1.4576047301 0.2966069849 H -1.8132460445 -1.8538921715 -1.7577622258 H -2.7927265366 -2.6109549536 -0.5082760152 H 0.6910518948 -0.7679976677 1.1387317523 H -0.0376512078 0.7027665118 1.7657462447 H -1.1763040896 -1.3480710230 1.8227764269 H -5.8089530613 -0.2410014504 1.9508279567 H -4.1100954276 -0.0588936565 2.3634657240 H -4.9830444554 1.2662415248 1.5972237372 H -5.6341713718 1.1058281321 -0.9185592779 H -6.5886697537 -0.2792338345 -0.4030230898 H -5.4505026877 -0.4448404748 -1.7355692963 H -1.5758455963 -4.1344969489 1.2060250869 H 2.2913378501 -0.5215996450 -0.9039993999 H 1.2276895771 2.7031416204 1.6993427727 H 4.3122296035 0.6937369167 -1.5887100467 H 3.2394534691 3.9294848713 1.0135443058 H 2.1786076137 -3.8720541935 -0.5335365384 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF157/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 CONF157 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF157/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 CONF157 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF157/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 CONF157 octanol 0 1