%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF107/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF107 octanol 0 1 Cl 5.3090746547 3.3977580813 -0.4280050184 O -1.8687457521 -1.3024020297 1.3642578891 N -0.8760121459 -2.8847154704 -0.8141070652 N 0.3196283486 -2.7436494185 -1.3938502779 N 0.2786976353 -4.5971592049 -0.1419030520 C -1.8526963306 -0.7672330430 0.0620150671 C -3.0944501126 0.1625029348 -0.0981238269 C -0.6016311478 0.1399557742 -0.2274407139 C -2.5207537685 1.5755894968 0.0052045670 C -1.1927331627 1.4638169702 -0.7203831299 C -4.2890531255 -0.1024811008 0.8290191866 C -1.9308075560 -1.9071103649 -0.9702439174 C 0.3172950352 0.3337156558 0.9882488697 C -5.3589480863 0.9702503680 0.6269625854 C -4.9211732027 -1.4769818034 0.6241400011 C 1.5588008122 1.1078599947 0.6398487708 C -0.8840181024 -3.9940028199 -0.0689997429 C 1.7625154266 2.4034814223 1.1033699142 C 2.5430473062 0.5378152961 -0.1664707111 C 2.9097444162 3.1161340154 0.7809990701 C 3.6946714914 1.2317685983 -0.5003250716 C 0.9772915859 -3.7902617251 -0.9623908170 C 3.8686784458 2.5214199129 -0.0206801430 H -3.4538121818 0.0409587390 -1.1302095401 H 0.0047413900 -0.3125247134 -1.0145839168 H -2.3702918833 1.8517383579 1.0546380521 H -3.1730584772 2.3297459622 -0.4356705025 H -1.3707945339 1.4154693051 -1.7981106098 H -0.5297368905 2.3140208598 -0.5520065368 H -3.9446201816 -0.0344051282 1.8652757150 H -1.8728229283 -1.5095533882 -1.9829255510 H -2.8782504314 -2.4371986999 -0.8813228914 H 0.6397542855 -0.6357956895 1.3800898553 H -0.2132457330 0.8359369309 1.8004221002 H -1.0362113613 -1.7451436033 1.5537982289 H -6.2317528681 0.7666365076 1.2506618056 H -5.0059112508 1.9679387324 0.8892133151 H -5.7002495674 1.0011710605 -0.4113855368 H -5.2748861037 -1.6017870287 -0.4026417975 H -5.7866089867 -1.6007473061 1.2787083521 H -4.2378111570 -2.2950097422 0.8477583175 H -1.7481957432 -4.3240604153 0.4864850732 H 1.0181462024 2.8734750773 1.7346997376 H 2.4158442123 -0.4714210636 -0.5417516922 H 3.0490897626 4.1214012687 1.1555127037 H 4.4484039736 0.7687195983 -1.1229477169 H 1.9966395519 -3.9822165930 -1.2591141298 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF107/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 CONF107 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF107/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 CONF107 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF107/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 CONF107 octanol 0 1