%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF52/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF52 water 0 1 Cl 1.7658804171 -1.0665345295 2.6225094649 Cl -7.7481345044 -0.1852587388 -1.7500266309 O 3.5011239393 -0.2679327812 0.3455896004 O 2.6501011538 1.0374964321 -1.2754281758 O -2.6222658832 -1.9617748154 0.4603701198 N 3.7650698369 2.4718597211 0.9214876130 N 3.9908353322 3.4903855431 0.0859156891 N 5.8967666399 2.8648108312 1.0919783456 C 2.4460716135 0.5964701514 0.0408827792 C 4.1287381429 -0.6807713377 -0.8654907479 C 2.4934234976 1.8036877031 0.9923076015 C 3.8795921042 0.5214595965 -1.7609841672 C 1.0892789238 -0.0905284150 0.1524435941 C 3.5541382434 -1.9775567785 -1.4002061519 C 0.7083395486 -0.8355389152 1.2676382548 C 0.1540067602 0.0258808757 -0.8715728598 C -0.5402149164 -1.4256431776 1.3637158075 C -1.0956223122 -0.5683764871 -0.8109681825 C -1.4414625436 -1.2937905321 0.3188168579 C 4.9099782967 2.1056721386 1.4997974347 C 5.2749036838 3.6890566953 0.2284349786 C -3.7831387938 -1.4871690304 -0.0920318084 C -4.6684809150 -2.4338951945 -0.5864993860 C -4.1162653903 -0.1392927100 -0.0985311217 C -5.8955416685 -2.0360067714 -1.0914175269 C -5.3381856554 0.2602164297 -0.6168937263 C -6.2195797868 -0.6889852595 -1.1093760699 H 5.1906644591 -0.8060698951 -0.6495946333 H 2.3205961319 1.4962232939 2.0212934432 H 1.7127728857 2.5126336755 0.7252875781 H 4.6756433067 1.2681151560 -1.6782725778 H 3.7643111274 0.2573938998 -2.8124243896 H 2.5151135415 -1.8724883133 -1.7162841342 H 3.6047482404 -2.7651903938 -0.6485594364 H 4.1340686406 -2.3045659832 -2.2637776698 H 0.4053473260 0.5888085507 -1.7582300393 H -0.8125132228 -1.9964056109 2.2413132448 H -1.7748107944 -0.4629067997 -1.6459090075 H 4.9762228855 1.3063504989 2.2191648139 H 5.7864342947 4.4709477700 -0.3099979315 H -4.4051997989 -3.4832829232 -0.5703338992 H -3.4432225813 0.6081849939 0.3000827143 H -6.5852791113 -2.7768134567 -1.4714444578 H -5.5976589743 1.3095524852 -0.6231792867 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF52/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RR CONF52 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF52/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 difenoconazole_RR CONF52 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF52/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RR CONF52 water 0 1