%chk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/octanol/CONF468/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Tebupirimfos CONF468 octanol 0 1 S 1.4217733994 1.1607983124 2.0009756709 P 1.8913360509 0.1734507189 0.4306370468 O 3.1905837248 0.5814316985 -0.3799995656 O 0.7880345194 0.2501878132 -0.7757970760 O 2.1038252880 -1.3695196118 0.7150739929 N -2.6630466754 0.9328789010 0.0185888089 N -2.4322231637 -1.3494325346 -0.4846781238 C -4.6434529486 -0.4677094022 0.1110272823 C -4.9331395642 -0.1180173257 1.5758199172 C -5.0967744870 -1.8988777163 -0.1625262980 C -5.4173099689 0.4908221779 -0.8014136837 C -3.1564990827 -0.2950338148 -0.1375376496 C 3.4377288007 1.9608252802 -0.7872600650 C -0.5436523962 0.0620823559 -0.5318064365 C -1.3706300158 1.1154220994 -0.1751924388 C -1.1322104440 -1.1769116723 -0.6789712784 C 4.5278186292 2.5272715179 0.0924585501 C 3.7985323556 1.9341352477 -2.2543546343 C 2.5702113577 -2.3111412717 -0.2816649111 C 2.0930195445 -3.6839388341 0.1112281868 H -6.0004209614 -0.2205023237 1.7818275315 H -4.6462180465 0.9073242956 1.8107280201 H -4.4003657131 -0.7816361665 2.2600813419 H -4.9246147221 -2.1937134769 -1.1985281678 H -4.5893875421 -2.6217886300 0.4768979627 H -6.1679826146 -1.9841657119 0.0300849886 H -5.2297508142 0.2806103906 -1.8564356976 H -5.1525003113 1.5314074676 -0.6138599031 H -6.4903686850 0.3845609304 -0.6303961192 H 2.5222010572 2.5442148601 -0.6497762096 H -0.9764618083 2.1190614499 -0.0553806198 H -0.5479539956 -2.0448898943 -0.9692033508 H 5.4554942584 1.9618933817 -0.0098092839 H 4.7295264011 3.5602267357 -0.1928403230 H 4.2309474683 2.5244333620 1.1414626414 H 4.7045373101 1.3521792040 -2.4313755981 H 3.9795963111 2.9505003221 -2.6048354434 H 2.9916057296 1.5143638727 -2.8557903364 H 2.1945496717 -2.0404298711 -1.2702086098 H 3.6597514886 -2.2670139059 -0.3079559432 H 2.4565770259 -3.9682493091 1.0990250361 H 1.0046735520 -3.7494735939 0.1079930169 H 2.4743685874 -4.4117054533 -0.6055707016 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/octanol/CONF468/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 Tebupirimfos CONF468 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/octanol/CONF468/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 Tebupirimfos CONF468 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/octanol/CONF468/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Tebupirimfos CONF468 octanol 0 1