%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/octanol/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization fluoxastrobin_E CONF27 octanol 0 1 F 1.5968994614 1.9101500966 1.1532599214 O 0.9199572269 0.4109616115 -2.5320929878 O -0.7265919383 0.6434836383 1.7842273869 O 1.0923022802 -2.2679526226 -1.9414281378 O -1.6929966164 2.5846656448 -0.5355846210 O 3.8886980884 0.3627325088 0.9476039714 N 0.1233922985 -1.4747497974 -1.3912184604 N -0.7686498910 1.8648373981 -1.1975511266 N 0.3625428924 -1.3832307845 1.8905624418 N 2.6393168569 -1.4754395467 1.4677816614 C -1.9240067829 -0.0155402584 -0.1693602906 C -1.8379878759 0.0507923165 1.2160636469 C -0.8819067174 0.6091915629 -1.0176638459 C 0.1155779771 -0.2336720655 -1.6907174682 C 1.7711475694 -0.4321462747 -3.3061945409 C -3.0463367849 -0.6013625854 -0.7407098818 C 2.2264017219 -1.5741661673 -2.4406823092 C -2.8437351485 -0.4356602970 2.0281618204 C -4.0645275194 -1.0949406840 0.0611638078 C -3.9667539481 -1.0022768236 1.4421135488 C 0.4200072234 -0.0545393009 1.6794885535 C 1.5725320622 0.5967587169 1.3796994285 C 2.8077033956 -0.1163065084 1.2424397079 C 1.4630945148 -2.0434861362 1.7725142026 C -1.4845376684 3.9717728523 -0.7477992692 H 2.6091967084 0.1773698797 -3.6398600166 H 1.2274977794 -0.7925647567 -4.1832721246 H -3.1248199267 -0.6610508046 -1.8187931267 H 2.8056768997 -2.2968178277 -3.0143168228 H 2.8454283412 -1.2075199323 -1.6141349222 H -2.7500625059 -0.3711008650 3.1044707051 H -4.9366975112 -1.5453400174 -0.3934524099 H -4.7620793562 -1.3820031431 2.0699097879 H 3.4612857502 -2.0644018865 1.3865585676 H 1.4736346827 -3.1136921619 1.9275481373 H -1.5216365920 4.2259578502 -1.8088684305 H -2.2977328997 4.4789219271 -0.2323078011 H -0.5330070179 4.3029622691 -0.3272970010 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/octanol/CONF27/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 fluoxastrobin_E CONF27 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/octanol/CONF27/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 fluoxastrobin_E CONF27 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/octanol/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point fluoxastrobin_E CONF27 octanol 0 1