%chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fuberidazole CONF2 water 0 1 O -2.6437610137 1.0944578140 0.0030538050 N 0.2306753775 -1.1362454892 -0.0027668400 N 0.1886971581 1.0899101366 0.0007930543 C 1.5401646644 -0.7437313853 -0.0017928769 C 1.4925627647 0.6599293756 0.0004037186 C -0.5252845409 -0.0064064480 -0.0009938800 C -1.9619885944 -0.0731710627 -0.0004176000 C 2.7324706484 -1.4557853466 -0.0021910449 C 2.6795276520 1.3918629757 0.0021887355 C 3.8989127029 -0.7104764031 -0.0002999507 C -2.8298808906 -1.1200096882 -0.0025741698 C 3.8731857968 0.6924905269 0.0018612027 C -4.1338263254 -0.5523282296 -0.0001192155 C -3.9584143559 0.7902961387 0.0030835720 H -0.1071536496 -2.0864962804 -0.0035419548 H 2.7523362942 -2.5374049589 -0.0037659652 H 2.6642600759 2.4741129321 0.0040777301 H -2.5791439489 -2.1692063775 -0.0058282281 H 4.8090779960 1.2354989925 0.0039434380 H -5.0747703415 -1.0773890386 -0.0013102963 H -4.6469153624 1.6198357007 0.0054469513 H 4.8524409229 -1.2217412525 0.0000727014 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/water/CONF2/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 CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/water/CONF2/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 CONF2 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fuberidazole CONF2 water 0 1