%chk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/water/CONF29/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flutriafol CONF29 water 0 1 F 0.8285694401 1.9326768330 1.9509745657 F 4.2737891045 -1.5673461889 -1.2104462589 O -1.1727257745 -0.1883887561 1.6978275890 N -1.7272558685 -1.8191472056 -0.5429008618 N -2.4564832225 -2.5591824410 0.2969664021 N -1.0900415741 -3.8646696023 -0.9139408351 C -0.7939698929 0.2640087636 0.4198845184 C -1.7948989742 -0.3820274400 -0.5583156910 C 0.6062409132 -0.1968569220 0.0319577178 C -0.8846731974 1.7866777933 0.3450332981 C 1.2352319571 -1.2388495974 0.7024595191 C 1.2399158414 0.3678573987 -1.0718757588 C -0.0460964778 2.5594283390 1.1406580890 C -1.7768674758 2.4791180305 -0.4682097378 C 2.4762418189 -1.7057643470 0.2911715743 C 2.4757049168 -0.0883144632 -1.5005380321 C -0.0549317452 3.9371506405 1.1433105338 C -1.8137561492 3.8674169962 -0.4866504775 C -0.9143357943 -2.6102192844 -1.2465875123 C 3.0739594938 -1.1213451121 -0.8053817830 C -0.9526218878 4.5972325865 0.3162163404 C -2.0423618475 -3.7701510921 0.0336330413 H -2.8157751628 -0.0963313674 -0.3105051187 H -1.5909599831 -0.0503635568 -1.5744274762 H 0.7670159236 -1.7118001619 1.5548952727 H 0.7704645134 1.1763079854 -1.6188455093 H -2.4601826201 1.9435417388 -1.1119896063 H -0.5083228053 0.0770780392 2.3436018891 H 2.9638197315 -2.5156090644 0.8173567232 H 2.9634901792 0.3552639647 -2.3581743593 H 0.6277882562 4.4822053321 1.7815349747 H -2.5179902386 4.3723864993 -1.1330839959 H -0.2356895349 -2.2367049384 -1.9973096455 H -0.9733834673 5.6782001325 0.3036313921 H -2.4519054483 -4.6274365684 0.5440378120 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/water/CONF29/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction flutriafol CONF29 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/water/CONF29/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 flutriafol CONF29 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/water/CONF29/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flutriafol CONF29 water 0 1