%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_Z CONF8 water 0 1 Cl -0.8419152704 -1.2405400045 2.5653757703 Cl -4.0976977709 1.3081297379 -0.8416460260 O 0.6157252566 -3.1070693656 -0.8259202107 N 1.5759342325 -2.4200206604 -0.1420264791 N 3.2002954200 2.2502585388 -1.3776383073 C 2.1511958104 -0.4325234562 1.0371122185 C 1.1743619813 -1.2893366233 0.2813480618 C -0.1650745111 -0.7196082551 0.0033581242 C 2.2678393708 0.9191400712 0.3890954562 C -1.1368132164 -0.5982217873 0.9874358347 C -0.4476272581 -0.2103256807 -1.2604873388 C 1.5117513860 2.0041413859 0.8124334270 C 3.0911352934 1.1056302904 -0.7145391859 C -2.3524785191 0.0215813942 0.7437844746 C -1.6519423146 0.4116203922 -1.5346342193 C -2.5930731240 0.5241865291 -0.5231438077 C 1.6128350792 3.2050601537 0.1299537968 C 2.4676648441 3.2764743560 -0.9575068136 C 1.1401999209 -4.3328512647 -1.3004835402 H 1.8178720461 -0.3170802833 2.0711901755 H 3.1168943059 -0.9379901751 1.0677733989 H 0.2963385678 -0.2844528126 -2.0425538243 H 0.8514482295 1.9138538522 1.6667264651 H 3.6962369458 0.2814821473 -1.0790444413 H -3.0929035513 0.1081832994 1.5267019315 H -1.8481343160 0.8052054938 -2.5218061362 H 1.0389739108 4.0702235570 0.4311812784 H 2.5667850499 4.2015642921 -1.5126196929 H 1.9862806205 -4.1811745281 -1.9742323241 H 0.3347829546 -4.8133875268 -1.8524186185 H 1.4473146585 -4.9891353158 -0.4831334130 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF8/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 CONF8 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF8/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 CONF8 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF8/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 CONF8 water 0 1