%chk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization captan CONF2 water 0 1 Cl -1.9053933780 1.4257672095 1.4586901713 Cl -3.7948444219 0.0018702847 -0.2032317877 Cl -1.9060903012 -1.4329945978 1.4501082383 S -1.1229357647 0.0039166503 -1.0341266555 O 0.7531573324 -2.2675479845 -0.3793809461 O 0.7548063649 2.2711480793 -0.3690255862 N 0.4187214910 0.0018558806 -0.3538051669 C 2.5025164489 -0.7690698842 0.4205635133 C 2.5038600795 0.7676273978 0.4220975777 C 3.6298047070 -1.3871468096 -0.4209259779 C 3.6309020844 1.3851685436 -0.4203343462 C 1.1594863211 -1.1650544376 -0.1362678877 C 1.1605166104 1.1672078298 -0.1314353920 C 3.7537349534 -0.6660958431 -1.7290000381 C 3.7539580030 0.6645346011 -1.7287228606 C -2.1550433231 -0.0005581910 0.4566547030 H 2.5519292273 -1.1609149039 1.4393133116 H 2.5561335108 1.1575414002 1.4414146063 H 3.4533745870 -2.4533718864 -0.5551678313 H 4.5589922910 -1.2963953864 0.1494318763 H 4.5604032006 1.2935997585 0.1493738076 H 3.4551606834 2.4515688240 -0.5540980850 H 3.8389938255 -1.2336277896 -2.6471767771 H 3.8394343065 1.2323831073 -2.6466834697 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/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 captan CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/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 captan CONF2 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/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 captan CONF2 water 0 1