%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF30/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RS CONF30 gas 0 1 Cl -0.0032769028 -1.6869855617 -1.8828599094 Cl 4.7834681706 0.2658263637 -0.6112045586 O -1.6801750356 -1.2250214212 0.5463386294 O -1.4221225074 0.6490179558 1.7150238149 N -1.4218793881 2.1600872433 -0.7711881700 N -0.5598460453 2.4404207974 -1.7533954306 N -0.8646314517 4.2343100058 -0.4438521971 C -1.1621797612 0.0597594500 0.4669993597 C -1.4118506335 -1.6813150750 1.8604010621 C -1.5152371142 -0.3839987172 2.6763715048 C -2.3894995944 -2.7558617539 2.2880405098 C -1.9417135869 0.8317053831 -0.6007380929 C 0.3394517911 0.0701127566 0.1858247248 C -2.1945823804 -4.1249435200 1.6413387045 C 0.9275937635 -0.6719053840 -0.8362030724 C 1.1746874413 0.8915930595 0.9355424508 C -2.5281739689 -4.1976857979 0.1572998451 C 2.2904787682 -0.6206163330 -1.0822813270 C 2.5372182964 0.9661021066 0.7059200549 C -1.5862859446 3.2410679652 0.0066636434 C 3.0883759900 0.1993328952 -0.3045007897 C -0.2543515796 3.6921627322 -1.5192822607 H -0.3870691518 -2.0766261850 1.9125172671 H -2.4754461385 -0.3019511061 3.1947884867 H -0.7157350342 -0.3044526443 3.4180029989 H -3.4092086804 -2.3943807290 2.1199163429 H -2.2810349060 -2.8690557162 3.3717741012 H -2.9908211520 0.8786536737 -0.3051512364 H -1.8771691277 0.3252705312 -1.5608020749 H -2.8205903287 -4.8398492624 2.1811570355 H -1.1633734504 -4.4530817418 1.8040197175 H 0.7469296141 1.5020746733 1.7177282475 H -1.8453377578 -3.6068665636 -0.4493319799 H -2.4754103095 -5.2283305312 -0.1944404649 H -3.5388748130 -3.8357048310 -0.0376610033 H 2.7202360322 -1.2097770490 -1.8795815790 H 3.1584092566 1.6174011878 1.3040012908 H -2.2315602714 3.2535604084 0.8708156943 H 0.4295077752 4.2372087646 -2.1505656850 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF30/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF30 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF30/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RS CONF30 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF30/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RS CONF30 gas 0 1