%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF114/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF114 octanol 0 1 Cl 5.0878750863 3.3273172794 -0.5755034621 O -2.0771039177 -1.4376841301 1.3792786195 N -0.5922079385 -2.9119291027 -0.5303078414 N 0.5109995364 -2.7337245770 -1.2633942443 N 0.9031720849 -4.1915516387 0.3881487108 C -1.9921968920 -0.9375617715 0.0646566858 C -3.2864740594 -0.2027859719 -0.4328241036 C -0.8192997366 0.0730133511 -0.1514467566 C -2.7708526033 1.0758559439 -1.1084170085 C -1.4846932706 1.4290994186 -0.3728697811 C -4.3742141781 0.0305028254 0.6329185184 C -1.8127885931 -2.1865777143 -0.8022854205 C 0.2512620235 0.0664725780 0.9418935645 C -4.0721446218 1.1262822806 1.6532897405 C -5.7063099032 0.3374551274 -0.0488917144 C 1.4496944375 0.8948666679 0.5666243574 C -0.3429655632 -3.7817923279 0.4507003038 C 2.3602334757 0.4251301566 -0.3788283837 C 1.6862780409 2.1398230895 1.1400622737 C 3.4763548382 1.1635453431 -0.7369549582 C 2.7980725117 2.8966619047 0.7939771382 C 1.3798969886 -3.5205745652 -0.6772117835 C 3.6872958829 2.3984792295 -0.1425303367 H -3.7626154103 -0.8395073125 -1.1866379971 H -0.3304507385 -0.2002414812 -1.0924432721 H -3.5031552459 1.8850627944 -1.1065759479 H -2.5404222077 0.8724094728 -2.1576070924 H -0.8513075088 2.1137074002 -0.9389173092 H -1.7011354200 1.9152233595 0.5824535112 H -4.5033500781 -0.9093393128 1.1780575423 H -1.7987891473 -1.9138576781 -1.8562643078 H -2.6526996334 -2.8660315397 -0.6472201568 H 0.5799156220 -0.9557017257 1.1431413319 H -0.1616463449 0.4482570744 1.8798821123 H -2.0772684425 -0.7166694578 2.0158927492 H -4.8632273533 1.1665433568 2.4042426904 H -3.1372650289 0.9833326662 2.1990976169 H -4.0245273657 2.1126148105 1.1876209540 H -5.6587972685 1.2568675970 -0.6368694542 H -6.5027343863 0.4656210036 0.6865505674 H -6.0078093209 -0.4681448860 -0.7210437191 H -1.0861556419 -4.0894319385 1.1679440851 H 2.1993847613 -0.5396519639 -0.8456416598 H 0.9992878305 2.5342602129 1.8789954263 H 4.1749072397 0.7746491247 -1.4656022276 H 2.9656444125 3.8596995671 1.2571776285 H 2.3927451570 -3.6147869968 -1.0367034600 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF114/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 CONF114 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF114/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 CONF114 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF114/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 CONF114 octanol 0 1