%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF55/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF55 water 0 1 Cl 1.6686991451 -0.6057488880 2.8539670470 Cl -7.1805859866 -2.1020682952 -2.6357462844 O 3.2959299690 -0.2408221750 0.4226265262 O 2.5511842826 1.0740134260 -1.2410611099 O -3.0208645100 -0.5872659229 1.1992299355 N 4.1197023993 2.4369713511 0.6965166649 N 4.4299835121 3.2883828336 -0.2856743525 N 6.2927422473 2.4371086765 0.6328359471 C 2.3973508530 0.7858686180 0.1237504723 C 3.6856320907 -0.8800663090 -0.7889029259 C 2.7657538750 2.0254732310 0.9535601063 C 3.5893640654 0.2690096297 -1.7786522004 C 0.9510181308 0.3935852690 0.4057587582 C 2.8014951282 -2.0640325070 -1.1258293474 C 0.5482098537 -0.2287154727 1.5862659361 C -0.0468544939 0.6871148776 -0.5197276300 C -0.7723191599 -0.5753238924 1.8179828458 C -1.3778180823 0.3694677727 -0.3073725816 C -1.7353335530 -0.2746726596 0.8675171370 C 5.2372242853 1.9303542449 1.2201980963 C 5.7365240129 3.2562302198 -0.2799602835 C -3.9428198981 -0.9230104049 0.2421719261 C -5.2356764277 -0.4574272926 0.4310059761 C -3.6404295801 -1.7524987324 -0.8294600465 C -6.2381341335 -0.8249644626 -0.4518278566 C -4.6405298164 -2.1094093880 -1.7203824460 C -5.9318990554 -1.6452666873 -1.5257336496 H 4.7168807042 -1.2113173983 -0.6590592175 H 2.6603904760 1.8214772399 2.0175634347 H 2.0982686284 2.8496821941 0.7098222512 H 4.5248376935 0.8338716745 -1.8427229475 H 3.3097601178 -0.0502801846 -2.7831000948 H 2.7700457376 -2.7728499830 -0.2983671855 H 3.2036450333 -2.5855358760 -1.9949286512 H 1.7782567824 -1.7659328325 -1.3597089138 H 0.2137510042 1.1871203020 -1.4411164210 H -1.0579515420 -1.0696077897 2.7368976384 H -2.1139986466 0.6332606378 -1.0547636204 H 5.2376990245 1.2225679997 2.0330611086 H 6.3174081013 3.8592771228 -0.9598690110 H -5.4642891251 0.1835758059 1.2721702252 H -2.6390738990 -2.1341387942 -0.9799882660 H -7.2465829398 -0.4663991936 -0.2988450232 H -4.4065347010 -2.7556446554 -2.5548970855 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF55/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 CONF55 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF55/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 CONF55 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF55/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 CONF55 water 0 1