%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_Z CONF1 water 0 1 Cl 0.4632139418 -0.3123050212 -1.9025513940 Cl -4.4540412687 0.9989816041 -0.2378895347 O 0.4895579813 -3.1151341313 -0.1786935602 N 1.3920383933 -2.4175124139 0.5673524801 N 1.5443943280 3.0727160718 0.3402832226 C 1.8460541267 -0.4014836723 1.7602692769 C 0.9493444199 -1.2869896320 0.9459970298 C -0.3965228418 -0.7605339248 0.6192152013 C 2.1647888814 0.8426609609 0.9762161528 C -0.7156599702 -0.2743179249 -0.6441086608 C -1.3650914725 -0.6869536630 1.6138826626 C 3.2197772678 0.8744323745 0.0734097303 C 1.3644641994 1.9747448661 1.0651500928 C -1.9588536653 0.2708388581 -0.9203015388 C -2.6199645197 -0.1573954011 1.3639223799 C -2.9008484838 0.3184691454 0.0940648781 C 3.4267899221 2.0157122455 -0.6818375380 C 2.5572838587 3.0821436531 -0.5187280341 C 1.0786929656 -4.3019025899 -0.6754969038 H 1.3454758245 -0.1379040470 2.6958118150 H 2.7581896862 -0.9409804300 2.0155901605 H -1.1361500047 -1.0511413305 2.6069402465 H 3.8692957063 0.0149079258 -0.0386861293 H 0.5350413152 1.9944063533 1.7649133870 H -2.1858150206 0.6506530695 -1.9065494392 H -3.3598239219 -0.1143479860 2.1504245511 H 4.2399319392 2.0790748568 -1.3914758061 H 2.6886666392 3.9854636695 -1.1025261838 H 1.4085368371 -4.9620276084 0.1297161289 H 1.9231759151 -4.0916057528 -1.3350860695 H 0.3035840315 -4.8066803710 -1.2486172497 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/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 pyrifenox_Z CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/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 pyrifenox_Z CONF1 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/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 pyrifenox_Z CONF1 water 0 1