%chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/metobromuron/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization metobromuron CONF1 gas 0 1 Br -4.0986802351 0.0272471105 -0.0702694838 O 4.3922209758 1.0791151253 -0.2215146376 O 2.6631226577 -1.9042422852 0.1006864896 N 1.9611205072 0.2669813227 -0.0948084521 N 4.2034301800 -0.2503894739 0.1136372943 C 0.5743847916 0.1311048499 -0.0913697717 C -0.1716105587 1.2774453259 -0.3699885947 C -0.1047372980 -1.0538349448 0.1911007827 C 2.8985559022 -0.7197843531 0.0246486602 C -1.5536241413 1.2556483645 -0.3663593803 C -1.4905574415 -1.0744958669 0.1942895051 C -2.2158799145 0.0725028425 -0.0811052295 C 5.2978973925 -1.0925096011 -0.3083380621 C 4.8160325721 1.8112144883 0.9152501656 H 2.3100712358 1.1883358629 -0.2994544630 H 0.3322833773 2.2103570287 -0.5961769664 H 0.4348532329 -1.9612980848 0.4044210726 H -2.1023074255 2.1611292015 -0.5859762483 H -1.9971287833 -2.0038490192 0.4163576008 H 5.4391826085 -1.0794401786 -1.3921209785 H 5.0997622223 -2.1106916184 0.0098779047 H 6.2171185699 -0.7594862704 0.1717746426 H 4.0726580492 1.7859793482 1.7158039190 H 4.9530824282 2.8385114274 0.5808662609 H 5.7669010164 1.4400784527 1.3057651363 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/metobromuron/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction metobromuron CONF1 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/metobromuron/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum metobromuron CONF1 gas 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/metobromuron/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point metobromuron CONF1 gas 0 1