%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF51/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RR CONF51 gas 0 1 Cl -0.0316924356 -1.0711674381 2.1334237407 Cl 0.4422165527 -5.1802178217 -1.2211956369 O -0.5954199723 1.2537349905 0.3789991361 O 0.4388810121 1.4523829554 -1.5795761133 N 1.8348934895 2.6536383468 0.5802317940 N 1.5153106788 3.1659935537 1.7721140027 N 1.9483238605 4.8063645864 0.3056971062 C 0.4996881660 0.8050338398 -0.3422448775 C -1.6383779772 1.5874455538 -0.5213247496 C -0.9233459744 1.6655405591 -1.8822079414 C -2.7705814011 0.5751095907 -0.5044090839 C 1.7977936254 1.2390080471 0.3457351993 C 0.4854303815 -0.7134625856 -0.5276060703 C -3.4679805442 0.4447548630 0.8425311104 C 0.2428570542 -1.6081374292 0.5144480674 C 0.7454563350 -1.2558986959 -1.7824446542 C -4.5849316456 -0.5878560308 0.8109641353 C 0.2265265801 -2.9792413222 0.3063142803 C 0.7362771380 -2.6201602524 -2.0150429144 C 2.0831593123 3.6486558524 -0.2858719907 C 0.4678843862 -3.4766423100 -0.9620970089 C 1.5982815399 4.4551419877 1.5623839194 H -2.0186551621 2.5674783675 -0.2163315758 H -1.2969262352 0.8992927630 -2.5723622626 H -1.0230062417 2.6391848193 -2.3628668943 H -2.3904710829 -0.4017414087 -0.8230453733 H -3.4998810787 0.8782901090 -1.2651792941 H 2.6404012031 0.9455290851 -0.2825653825 H 1.9077029058 0.7421623675 1.3067935578 H -3.8725844754 1.4168128863 1.1400789631 H -2.7371745785 0.1719552870 1.6055493511 H 0.9584620899 -0.5900201402 -2.6070858656 H -4.1999613336 -1.5769143642 0.5575527616 H -5.0804371168 -0.6678964852 1.7782659074 H -5.3460381059 -0.3327635818 0.0717295185 H 0.0293377285 -3.6493880355 1.1307987297 H 0.9354955631 -3.0096405959 -3.0032684778 H 2.3618216569 3.4816034618 -1.3140769960 H 1.4053344099 5.1715911036 2.3451272065 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF51/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF51 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF51/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RR CONF51 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF51/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RR CONF51 gas 0 1