%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF245/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF245 water 0 1 Cl 1.5486939850 2.1859759240 1.1977016221 Cl 5.6408091082 -0.9269725642 -0.2001880731 O -0.9995321392 -1.0217645012 -0.6949585856 O -0.7822162230 0.3936358391 1.0372171120 N -2.0180178141 1.6177354321 -1.1645655424 N -2.9571037166 1.0077767036 -1.8938515535 N -3.8986182499 2.4145058687 -0.4192783654 C -0.3131908218 0.1069958122 -0.2538927840 C -1.6346832696 -1.6645252073 0.4089462198 C -1.8375651339 -0.4970488652 1.3617637828 C -2.8894438196 -2.3518283332 -0.0940413695 C -0.6287744783 1.2523208792 -1.2303737387 C 1.1915456587 -0.1335990501 -0.2105141500 C -3.5728681979 -3.2593574539 0.9240407526 C 2.0850090856 0.7398286016 0.4085356939 C 1.7274113390 -1.2545170652 -0.8357271298 C -4.2174805133 -2.5473537117 2.1053279356 C 3.4513046984 0.5049428103 0.4176737382 C 3.0875087848 -1.5156937695 -0.8405980124 C -2.5955001964 2.4377665973 -0.2844929408 C 3.9395334457 -0.6283596010 -0.2087939934 C -4.0596755597 1.5187093080 -1.4128768632 H -0.9516477925 -2.4030722529 0.8489427851 H -2.8120767421 -0.0160411724 1.2170804389 H -1.7431896286 -0.7769343791 2.4103411208 H -2.6113461132 -2.9599249498 -0.9584454377 H -3.5925200853 -1.5945295176 -0.4559888031 H -0.3900536642 0.9481034576 -2.2479740102 H -0.0325687635 2.1344735077 -1.0064500512 H -2.8575029687 -4.0023115982 1.2881559286 H -4.3438650426 -3.8226420138 0.3941381509 H 1.0697806387 -1.9514730205 -1.3347970306 H -3.4845823201 -2.1038261145 2.7799775293 H -4.8904641052 -1.7535916269 1.7751539075 H -4.8074148620 -3.2463976649 2.6992219487 H 4.1205953098 1.1981594975 0.9078660312 H 3.4685577286 -2.3994492521 -1.3322350708 H -2.0354883704 3.0405468295 0.4125345433 H -5.0259784668 1.2410240885 -1.8035704549 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF245/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF245 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF245/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RS CONF245 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF245/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RS CONF245 water 0 1