%chk=/home/apulgar/almacen/pesticidas/G4/Flupyrimin/gaussian/octanol/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Flupyrimin CONF9 octanol 0 1 Cl 3.8531411316 2.2100567772 2.0200771517 F 1.4825690967 -2.4514342031 -0.6018519886 F -0.1007527592 -3.2381812051 -1.8332940642 F 0.3489698156 -4.1581071172 0.0583063963 O -1.0735432442 -2.3285043998 1.2758629605 N -1.9407770845 1.0634526876 -0.9191954958 N -1.0402773825 -1.0149951960 -0.6385709203 N 1.4642773757 2.6655649220 1.1078153082 C -0.7284896401 1.4066789769 -1.6711414547 C 0.4612033419 1.5709443661 -0.7672147200 C -2.0272771039 -0.1759382551 -0.3451923051 C -2.9128713084 1.9940168784 -0.7851003951 C -3.1846659384 -0.4404536432 0.4232345679 C 1.6214407843 0.8300532247 -0.9504009892 C -4.0349672912 1.7545395583 -0.0548025569 C -4.1649354272 0.5026020933 0.5606330241 C 0.4432752549 2.4810689582 0.2794513812 C 2.6964809417 1.0176455538 -0.1009835371 C 2.5440659792 1.9491366552 0.9137076377 C -0.7409740838 -2.0530456168 0.1328133168 C 0.2547993214 -2.9892106313 -0.5702506602 H -0.9343004432 2.3327936549 -2.2063305015 H -0.5415482602 0.6331425541 -2.4127778636 H -2.7438613765 2.9341664423 -1.2891732204 H -3.2931971141 -1.4088098058 0.8846458270 H 1.6888288519 0.1110440647 -1.7560052566 H -4.7925976473 2.5183581512 0.0333297835 H -0.4319863109 3.0941505983 0.4685606221 H -5.0458586833 0.2748638528 1.1463213111 H 3.6110396787 0.4539993119 -0.2174651552 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Flupyrimin/gaussian/octanol/CONF9/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 Flupyrimin CONF9 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Flupyrimin/gaussian/octanol/CONF9/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 Flupyrimin CONF9 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Flupyrimin/gaussian/octanol/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Flupyrimin CONF9 octanol 0 1