%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_Z CONF5 water 0 1 Cl -0.9596716659 -1.4585011973 2.4771040321 Cl -4.1833537523 1.2299242192 -0.8582479642 O 0.6901344720 -2.9917958176 -0.8825204191 N 1.6028479085 -2.3098977874 -0.1318962317 N 3.4893998034 2.2472661360 -1.1830203940 C 2.0662888445 -0.3443311105 1.1382327390 C 1.1531648008 -1.2068714833 0.3146451758 C -0.1952498112 -0.6726507118 0.0114137139 C 2.2809070856 0.9821202688 0.4608770834 C -1.2186893926 -0.6899726262 0.9494513370 C -0.4425437177 -0.0696022071 -1.2175600703 C 1.4741085419 2.0827759990 0.7202263539 C 3.2688087859 1.1276143643 -0.5059040591 C -2.4528130297 -0.1122318226 0.6977516603 C -1.6647644633 0.5139223027 -1.4996131164 C -2.6566819654 0.4905921479 -0.5317762739 C 1.6909656169 3.2583170689 0.0200057345 C 2.7080142893 3.2895066063 -0.9198192039 C 1.2636584762 -4.1829783994 -1.3892635247 H 1.6270425604 -0.1865204450 2.1262458932 H 3.0145173852 -0.8620115355 1.2839978642 H 0.3409464976 -0.0419477516 -1.9634067719 H 0.6871305915 2.0256225081 1.4626297807 H 3.9177828114 0.2897894546 -0.7402813231 H -3.2346505260 -0.1344940567 1.4440918564 H -1.8359136094 0.9825329391 -2.4582517862 H 1.0846308544 4.1357836160 0.1964219585 H 2.9025684083 4.1945669578 -1.4826610634 H 0.4895340341 -4.6556109952 -1.9899592731 H 1.5574676218 -4.8672427232 -0.5906562999 H 2.1285235460 -3.9813498453 -2.0247822317 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF5/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 CONF5 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF5/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 CONF5 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF5/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 CONF5 water 0 1