%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization metconazole_trans CONF28 water 0 1 Cl 4.8165343366 3.5389013618 1.2279587721 O -2.4616703035 -1.4482545869 1.1226267452 N -1.0979429562 -2.9766875521 -0.7465839123 N 0.2216031831 -3.0604752053 -0.9405751858 N -0.5072399395 -4.8359698345 0.2179006463 C -2.0915959003 -0.7868411695 -0.0744013917 C -3.2687226270 0.1686849680 -0.4117709044 C -0.8812559339 0.1514517123 0.2251759836 C -3.0241190634 1.3084086966 0.5833778751 C -1.5116941255 1.5204622524 0.5728672791 C -1.8901457517 -1.8431483393 -1.1747446159 C 0.2007284539 0.2777534639 -0.8565858448 C -4.6445705486 -0.4647485685 -0.2283228701 C -3.1754417362 0.6911809157 -1.8485467537 C 1.3597459668 1.0988335237 -0.3641585307 C -1.5118851748 -4.0362598345 -0.0515756926 C 2.2400387800 0.5684189043 0.5782593661 C 1.5788593792 2.3997740556 -0.8048417829 C 3.3018839957 1.3075317970 1.0731943259 C 2.6382469194 3.1576761519 -0.3232455300 C 0.5253756711 -4.1864556406 -0.3484395238 C 3.4905695111 2.6033155187 0.6161765468 H -0.3747396503 -0.2502269285 1.1092791764 H -3.3668686618 1.0135046237 1.5775422285 H -3.5755453119 2.2112656079 0.3128795499 H -1.2440717309 2.2587447115 -0.1870923126 H -1.1427531254 1.9136400208 1.5200355595 H -1.4269353863 -1.4311276930 -2.0679120019 H -2.8620444954 -2.2379238355 -1.4743608110 H -0.2066549767 0.7314793820 -1.7624977828 H 0.5693042673 -0.7095981420 -1.1350686677 H -4.8277503327 -0.7804601489 0.7975439095 H -5.4194206595 0.2596365691 -0.4876391129 H -4.7917401515 -1.3300176404 -0.8788836587 H -3.3763827818 -0.0914316050 -2.5826260139 H -3.9263218321 1.4681072129 -2.0026717209 H -2.2100303359 1.1312825127 -2.0981277352 H -1.6698969813 -1.7612862898 1.5721397068 H -2.5434512053 -4.1992430085 0.2151521045 H 2.1010420337 -0.4458864353 0.9339020480 H 0.9181940178 2.8371914868 -1.5432197822 H 3.9727834013 0.8761902331 1.8036168727 H 2.7917927475 4.1670408440 -0.6799683321 H 1.5376866295 -4.5585406207 -0.3317894936 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF28/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 CONF28 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF28/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 CONF28 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF28/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 CONF28 water 0 1