%chk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/water/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Chlorpyrifos/ CONF28 water 0 1 Cl -0.2770810507 3.4046562255 -0.0127198766 Cl -4.5758670833 0.2162105719 0.6313748953 Cl -2.6415820084 -2.2540559531 0.1825530780 S 1.8921096317 -1.2760391223 -2.3475370125 P 2.0969087993 -0.4121614676 -0.6571326861 O 1.9847535826 -1.2834566085 0.6646611497 O 3.4583043974 0.3792089846 -0.5122527054 O 1.0650340752 0.8471505451 -0.3737370621 N -0.7715702773 -0.4904098645 -0.1115849596 C 1.4713449552 -2.6359512825 0.7041888432 C 3.8375965178 1.1337070442 0.6692313486 C -0.2464143224 0.7075830729 -0.1488130917 C 0.8526284416 -2.8758564840 2.0555790985 C 5.2416375516 1.6351409813 0.4643000502 C -1.0105900973 1.8577008456 0.0443240945 C -2.3591108020 1.7088091529 0.2870207273 C -2.9033667061 0.4321789007 0.3317428431 C -2.0527332158 -0.6429152710 0.1287292635 H 0.7387254223 -2.7798482818 -0.0883491923 H 2.3060415493 -3.3138193766 0.5246355811 H 3.1430410880 1.9637652437 0.8012218235 H 3.7790383565 0.4893076547 1.5467056029 H 1.5743616258 -2.7442065251 2.8615921275 H 0.0038404747 -2.2164814829 2.2340806169 H 0.4918930062 -3.9036216987 2.0973893054 H 5.9491532603 0.8148371115 0.3491249311 H 5.3125711756 2.2867964527 -0.4061270544 H 5.5391156184 2.2129626088 1.3387843399 H -2.9869834229 2.5755260661 0.4432713267 --Link1-- %oldchk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/water/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Chlorpyrifos/ CONF28 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/water/CONF28/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 Chlorpyrifos/ CONF28 water 0 1 --Link1-- %oldchk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/water/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Chlorpyrifos/ CONF28 water 0 1