%chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fuberidazole CONF4 water 0 1 O -2.6435998354 1.0945024208 0.0019279514 N 0.1886492657 1.0898131891 0.0016268795 N 0.2307150465 -1.1363351224 -0.0026693836 C 1.4925263428 0.6598885218 0.0009682101 C 1.5401956286 -0.7437703535 -0.0017165987 C -0.5252905484 -0.0065297728 -0.0003525463 C -1.9620011024 -0.0732342822 0.0000031213 C 2.6794385547 1.3919026941 0.0026757928 C 2.7325572178 -1.4557392232 -0.0027796020 C 3.8731454212 0.6926135846 0.0016420992 C -2.8300515704 -1.1199514647 -0.0014328323 C 3.8989547001 -0.7103497664 -0.0010714721 C -4.1339126157 -0.5520533486 -0.0006619427 C -3.9582983232 0.7905456581 0.0015765019 H 2.6640713324 2.4741498798 0.0049185025 H 2.7525248404 -2.5373552382 -0.0048345422 H -2.5795065421 -2.1692057676 -0.0032575935 H 4.8090007209 1.2356834679 0.0035175710 H 4.8525107630 -1.2215618831 -0.0013600992 H -5.0749350780 -1.0769689357 -0.0019923250 H -4.6466322992 1.6202199279 0.0026316509 H -0.1071068237 -2.0865747089 -0.0041391623 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fuberidazole CONF4 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/water/CONF4/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 fuberidazole CONF4 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fuberidazole CONF4 water 0 1