%chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/octanol/CONF19/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization benomyl CONF19 octanol 0 1 O -0.7372141194 -2.6926365690 -0.6850650439 O 2.5659484573 2.4275967257 0.1457922094 O 0.5510777621 3.3079754939 0.5603160650 N -0.9175988151 -0.4463580132 -0.3898890879 N 1.1312693946 -1.4252106546 -0.9129492162 N -1.5000442420 1.5809947456 0.2037493266 N 0.8293679333 1.1147053983 -0.1282711202 C 2.8840435349 -2.7844246843 0.1840887014 C 2.0736332010 -2.5128544873 -1.0772896343 C -2.3160557316 -0.4378109326 -0.2699505596 C 3.7663491345 -1.6164234866 0.6097233948 C -2.6678663601 0.8570478739 0.1056363149 C -0.4387741435 0.8160588775 -0.0955722082 C -0.1600119872 -1.6228185394 -0.6691518178 C -3.2958980735 -1.3985719121 -0.4691472418 C -3.9785465065 1.2443068500 0.3077526971 C 4.5699135492 -1.9173576077 1.8654656551 C -4.6167843847 -1.0142764129 -0.2690980137 C -4.9568903235 0.2798045206 0.1152120825 C 1.2400186091 2.3604528333 0.2202923099 C 3.1730704548 3.6677254783 0.4873995523 H 3.5106099669 -3.6616328663 -0.0036879365 H 2.2050202151 -3.0587428797 0.9976089276 H 1.5348359836 -3.4076007186 -1.3832604926 H 2.7423769434 -2.2511677434 -1.9001219250 H 4.4485069263 -1.3643527721 -0.2085784161 H 3.1569586246 -0.7239884774 0.7831962714 H 1.4865921408 -0.4786076894 -0.7886365617 H -3.0624624730 -2.4067367517 -0.7672929505 H -4.2267944953 2.2556326693 0.6002272923 H 3.9166623356 -2.1243336432 2.7155082982 H 5.2153307338 -2.7873079893 1.7278607339 H 5.2080019351 -1.0762752423 2.1407705928 H -5.3984879759 -1.7470565817 -0.4181962369 H -5.9964508779 0.5393824193 0.2635706021 H 2.8522836623 4.4742625170 -0.1731464304 H 2.9693693440 3.9490978206 1.5213979970 H 4.2433288276 3.5188040607 0.3673130160 H -1.4078843037 2.5546797324 0.4586528307 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/octanol/CONF19/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction benomyl CONF19 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/octanol/CONF19/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum benomyl CONF19 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/octanol/CONF19/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point benomyl CONF19 octanol 0 1