%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_E CONF9 water 0 1 Cl -0.1626362421 0.4640486598 1.8922009626 Cl -4.5119048298 -2.0370074948 0.0327424134 O 3.4113614458 -0.9244587047 0.0856785288 N 2.1132235831 -1.2917832719 0.2779670253 N -0.1370725970 3.4594485609 -0.7258423071 C 1.6466210405 0.2635878689 -1.6058344195 C 1.3060538736 -0.7313475647 -0.5293150597 C -0.1279522707 -1.0586431629 -0.3506400058 C 1.4043672419 1.6526279342 -1.0783441803 C -0.8838359223 -0.5666682128 0.7094533150 C -0.7719253624 -1.8473308048 -1.2999737307 C 2.3894305126 2.3529178079 -0.3930870305 C 0.1599920821 2.2585714512 -1.2068050055 C -2.2334293083 -0.8609961041 0.8375724326 C -2.1147297579 -2.1628160582 -1.1941079167 C -2.8318387130 -1.6630835943 -0.1187514026 C 2.0947804897 3.6085063081 0.1102094723 C 0.8194042010 4.1159848145 -0.0792035572 C 4.2455889909 -1.5661126909 1.0327216165 H 2.6782161671 0.1553154588 -1.9364286693 H 1.0073019755 0.0784255057 -2.4709195370 H -0.2070158094 -2.2296393046 -2.1404786042 H 3.3744549758 1.9241930770 -0.2585666256 H -0.6355464388 1.7461676800 -1.7385584719 H -2.8045014997 -0.4671829614 1.6667083649 H -2.5894421975 -2.7852644622 -1.9392233014 H 2.8378693632 4.1871043274 0.6412889577 H 0.5605292364 5.0953736030 0.3054186820 H 4.1851551646 -2.6537810774 0.9577923604 H 4.0069498078 -1.2630993188 2.0543396241 H 5.2619069479 -1.2536159707 0.8014248563 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF9/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_E CONF9 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF9/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_E CONF9 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyrifenox_E CONF9 water 0 1