%chk=/home/apulgar/almacen/pesticidas/27_herbicides/mesotrione/gaussian/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization mesotrione CONF1 water 0 1 S 4.2917208642 -0.3665964679 -0.1525146760 O -4.3317558865 0.8072753487 -1.4906685513 O -1.1106796472 -1.2497651590 1.2355815886 O -1.9198812709 1.4301898252 -1.7513225883 O 4.8181866337 -0.8385986228 -1.4315385508 O 4.9126189664 0.7944195952 0.4819569989 O 0.5678644810 2.5190670541 2.1050132729 O -1.2819746985 2.1183912545 1.1210631483 N -0.0887643537 1.9688336418 1.2562499194 C -2.6271352500 -0.2101766708 -0.2218290660 C -4.5482032056 -2.1635700740 0.5824396889 C -5.0561221895 -0.8539534358 0.0082104722 C -3.3747802123 -1.9062544756 1.5090860695 C -3.9571515957 -0.0568894202 -0.5953358667 C -2.2653213731 -1.1314332134 0.8512580717 C -1.6349148306 0.6087782424 -0.8765376554 C -0.1690139174 0.3952096748 -0.6243649013 C 0.5774278584 1.0631787806 0.3395963779 C 2.5577521509 -0.0298301915 -0.3656437257 C 0.4921886494 -0.4654418141 -1.4888062062 C 1.9374529671 0.8634814076 0.4872155217 C 1.8522036726 -0.6875560824 -1.3621162588 C 4.3012306700 -1.7095287314 1.0019577728 H -5.3507744399 -2.6630422149 1.1234419157 H -4.2467042614 -2.8298173148 -0.2286800883 H -5.5000473573 -0.2408957741 0.8017867922 H -5.8358425991 -1.0104251344 -0.7384700980 H -2.9631221913 -2.8334581614 1.9086742042 H -3.7071800948 -1.3117789589 2.3685484984 H -3.5203476812 1.2913028414 -1.8168646697 H 2.4925751701 1.3865157424 1.2537036815 H 2.3429152659 -1.3738225006 -2.0387016002 H 3.7718115828 -2.5596505527 0.5767311293 H 5.3417738322 -1.9751778250 1.1901344068 H 3.8254932575 -1.3944114513 1.9284031068 H -0.0614083209 -0.9844689398 -2.2595106986 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/mesotrione/gaussian/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction mesotrione CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/mesotrione/gaussian/water/CONF1/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 mesotrione CONF1 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/mesotrione/gaussian/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point mesotrione CONF1 water 0 1