%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization metconazole_trans CONF27 water 0 1 Cl 4.5858458688 3.8276545063 0.9977152897 O -2.3087250219 -1.3890189334 1.3479998312 N -1.1670004964 -2.8191314939 -0.8724296720 N -0.2754292695 -2.9535704870 -1.8593751982 N 0.1651635912 -4.4073488947 -0.2106493717 C -2.1937037711 -0.7309189872 0.1068581572 C -3.3596433778 0.2778616768 -0.1833066194 C -0.9591389855 0.1916024957 0.0288381895 C -2.7679936893 1.1728676840 -1.2924899024 C -1.2326157219 1.0629797265 -1.1946411422 C -2.2378707382 -1.8453634255 -0.9448744376 C 0.4340138327 -0.4378089595 0.0725522683 C -3.6634345852 1.1113359725 1.0674735970 C -4.6707613591 -0.3751312662 -0.6145672656 C 1.4882022608 0.6089814223 0.3022970980 C -0.8925832775 -3.6921935525 0.0962129082 C 1.7816459118 1.0551098503 1.5889112591 C 2.1729008971 1.1861931286 -0.7635857990 C 2.7295377409 2.0420440264 1.8136623867 C 3.1228881242 2.1771682106 -0.5615986278 C 0.4996897340 -3.9088262879 -1.4139364710 C 3.3932319225 2.5965736951 0.7305758558 H -1.0235814761 0.8350127554 0.9156732098 H -3.1116972666 2.2024245477 -1.1810403780 H -3.1108874729 0.8426821351 -2.2752657214 H -0.8242262713 0.5876231145 -2.0907099069 H -0.7488672367 2.0360213371 -1.1136420664 H -2.2149226386 -1.4368557380 -1.9529253946 H -3.1761605892 -2.3899484788 -0.8418904139 H 0.6517344180 -0.9577940998 -0.8598619483 H 0.4800559942 -1.1769470401 0.8769116244 H -4.0875732996 0.5047695791 1.8700827283 H -2.7962606862 1.6391143944 1.4673850278 H -4.4048073884 1.8729459097 0.8209353533 H -5.0240876305 -1.0986081392 0.1237584572 H -5.4472803946 0.3855147328 -0.7168156920 H -4.6017533296 -0.8807659541 -1.5781507512 H -2.1463396038 -0.7542627853 2.0542391641 H -1.4860699163 -3.7922273872 0.9887565765 H 1.2679914575 0.6212713437 2.4386659383 H 1.9698365093 0.8572678380 -1.7755713825 H 2.9477655818 2.3689448065 2.8212792246 H 3.6454214586 2.6104048936 -1.4035796091 H 1.3402393396 -4.2656888214 -1.9883388815 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction metconazole_trans CONF27 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF27/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 metconazole_trans CONF27 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point metconazole_trans CONF27 water 0 1