%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF136/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF136 water 0 1 Cl 1.2557396170 -0.4058542680 -2.4430513968 Cl 5.7329453833 -0.3250614568 0.4411985557 O -0.9159545540 -0.6404059538 -0.4721409431 O -0.7953446762 0.3886070576 1.4985625120 N -2.0081970723 1.9974996316 -0.4686189434 N -2.6123837083 2.6908379301 0.5000996595 N -4.1196062897 1.9303583568 -0.9787521344 C -0.2694884480 0.3926537250 0.2079935487 C -1.4279103837 -1.5865033331 0.4658134402 C -1.0611606517 -0.9674029353 1.8178342977 C -2.9173586091 -1.7756977908 0.2434157820 C -0.5942230394 1.7345657654 -0.4495175407 C 1.2465939701 0.1899981142 0.2291029037 C -3.4812698158 -2.9429189639 1.0439812357 C 1.9915528496 -0.1662329513 -0.8936932639 C 1.9464998482 0.4060334084 1.4126889865 C -4.9659832406 -3.1507304248 0.7911971837 C 3.3683896057 -0.3267698195 -0.8379047439 C 3.3191362914 0.2506162075 1.4990024915 C -2.9187812885 1.5382522219 -1.3275619400 C 4.0192074607 -0.1214937472 0.3654441311 C -3.8683762929 2.6248709526 0.1468425074 H -0.9108568541 -2.5412358415 0.3264021608 H -1.8724972320 -0.9945399896 2.5450945751 H -0.1846512226 -1.4494426674 2.2618310197 H -3.0944125432 -1.9523560158 -0.8215030729 H -3.4479600292 -0.8530806905 0.5026254837 H -0.2204704358 1.7511346883 -1.4718836947 H -0.1022194972 2.5424315672 0.0892624497 H -3.3166122836 -2.7810799589 2.1134519633 H -2.9350065821 -3.8553345193 0.7875013242 H 1.4102622342 0.7049890513 2.3021309195 H -5.5438521754 -2.2683014658 1.0712886169 H -5.1633247031 -3.3520083374 -0.2631366091 H -5.3529612631 -3.9931413431 1.3651509178 H 3.9205437589 -0.6072072197 -1.7238040044 H 3.8266178789 0.4210589810 2.4377044614 H -2.6661265010 0.9532721697 -2.1966079377 H -4.6410452300 3.1066650738 0.7248631042 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF136/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 CONF136 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF136/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 CONF136 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF136/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 CONF136 water 0 1