%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF44/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RS CONF44 water 0 1 Cl 2.4641531474 1.1180938201 -2.5982795836 Cl -7.1415846391 1.0707945393 1.7316668208 O 3.8549920404 1.1595426047 -0.0084115576 O 3.1369959608 -0.1135209760 1.6885608878 O -2.3143862002 0.2854188454 -1.4907641255 N 2.8897733493 -2.3657369229 -0.2087270839 N 2.0689043561 -2.7467309534 -1.1920170428 N 1.6740880021 -3.9409134180 0.6664826204 C 3.0795994207 0.0328143754 0.2992364926 C 4.1535687612 1.8798378020 1.1915840102 C 3.7301604947 -1.2022541489 -0.3388993232 C 3.2542867098 1.1995487713 2.2145967315 C 1.6339365735 0.1874614028 -0.1646586711 C 5.6292107747 1.7808327789 1.5121599163 C 1.2758428976 0.6366921988 -1.4327711976 C 0.5994196141 -0.2373622581 0.6643587895 C -0.0449272740 0.6991796316 -1.8431378838 C -0.7284192403 -0.2105922556 0.2745337346 C -1.0463026258 0.2682187193 -0.9870843164 C 2.6331024261 -3.0766597381 0.8909347714 C 1.3678272939 -3.6891196859 -0.6203871645 C -3.3980400853 0.4626990318 -0.6699406740 C -3.4220366760 1.4232363002 0.3325491789 C -4.5174591597 -0.3124950049 -0.9316513700 C -4.5761506951 1.6038133825 1.0783481229 C -5.6759976128 -0.1229291870 -0.1953460540 C -5.6956261302 0.8320684998 0.8081183614 H 3.8685823160 2.9241074258 1.0474070694 H 4.6923418874 -1.3926549866 0.1370657848 H 3.9067553498 -1.0365642705 -1.3987205380 H 3.6894490236 1.1394941610 3.2109514008 H 2.2764982677 1.6870556193 2.2868302816 H 5.8639369614 2.3953383557 2.3816712019 H 5.9250766214 0.7538511384 1.7345174899 H 6.2367126444 2.1406070287 0.6814776459 H 0.8301041820 -0.6195196220 1.6488751068 H -0.2984647803 1.0631163848 -2.8298771993 H -1.4899880130 -0.5725420868 0.9519248514 H 3.1737268302 -2.9492123796 1.8148043446 H 0.6037267970 -4.2273251067 -1.1588643703 H -2.5579513599 2.0415706136 0.5379891769 H -4.4911973251 -1.0568542850 -1.7164880440 H -4.5969178859 2.3526605152 1.8578568178 H -6.5501948208 -0.7233069912 -0.4058321004 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF44/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_RS CONF44 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF44/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_RS CONF44 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF44/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RS CONF44 water 0 1