%chk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF371/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Pyraclofos CONF371 octanol 0 1 Cl -6.7191212065 -1.1045319436 -1.2862217132 S 2.6762135121 0.7711488822 -1.4085115963 P 3.0990578282 0.7301611703 0.6193628542 O 1.8015732283 1.3307278752 1.3883835030 O 4.0179166917 2.0002924735 0.8638832802 O 3.5536771668 -0.5893096946 1.1095692549 N -1.3194136668 -0.1734490857 0.9209328344 N -0.8357585222 -0.9988348678 1.8513549229 C 2.6302018842 -1.0128740173 -1.8365915621 C 1.3112092700 -1.6999327258 -1.5399176725 C 0.6602611557 0.5813650391 1.3750181704 C -2.6054574766 -0.3895609590 0.3903017463 C -0.4418888665 0.8047299427 0.5957572822 C 0.3673994598 -0.5583900121 2.1414462093 C 0.1415392844 -1.1566392110 -2.3414160471 C 5.4037326526 1.9932063143 0.4517972023 C -3.4580168324 -1.3030756621 1.0009170187 C -3.0265111314 0.2978981060 -0.7421647573 C -4.7222834363 -1.5251652251 0.4829963228 C -4.2944349786 0.0822217134 -1.2555081379 C 6.3054290845 1.4959662274 1.5524775606 C -5.1362552004 -0.8298797216 -0.6416839326 H 3.4653749821 -1.5036276712 -1.3408179281 H 2.8404478137 -1.0245698976 -2.9079562940 H 1.4504868296 -2.7594859794 -1.7746363529 H 1.0999846227 -1.6551711533 -0.4692640347 H -0.6452602137 1.5792891597 -0.1235457916 H -0.0301250365 -0.0973875949 -2.1453183735 H -0.7782242236 -1.6899190608 -2.0996863061 H 0.3139147432 -1.2688262639 -3.4138188621 H 0.9803621508 -1.0549374500 2.8778737395 H 5.6289907296 3.0270521064 0.1955361983 H 5.5260727779 1.3978534900 -0.4567967916 H -3.1422116269 -1.8441211096 1.8810429958 H -2.3816155314 1.0016600857 -1.2496167734 H -5.3778130332 -2.2378718318 0.9646583754 H -4.6114375311 0.6232502542 -2.1365149266 H 7.3423863810 1.5836236425 1.2270808109 H 6.1898792221 2.0874558527 2.4605686694 H 6.1194175218 0.4493609482 1.7907155231 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF371/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 Pyraclofos CONF371 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF371/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 Pyraclofos CONF371 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF371/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Pyraclofos CONF371 octanol 0 1