%chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flusilazole CONF8 water 0 1 Si -0.5867721821 0.3426823616 0.8003537373 F 4.8400172213 -0.3227992106 -1.6516243350 F -3.7776213116 -4.7192406371 0.4909633026 N -0.5081177638 2.7675759108 -0.5284368105 N -0.2163206075 3.6501579861 0.4280694568 N 1.0572117859 4.0135584890 -1.3822217556 C -1.4189955821 1.6684203617 -0.2967501249 C 1.1226433578 0.0837950593 0.0698415640 C -1.5909439682 -1.2357552825 0.6722452008 C -0.4548700021 0.9116823176 2.5790855055 C 1.3609165946 -0.8804941142 -0.9119113785 C -1.0673626846 -2.4430794287 1.1450340726 C 2.1856593980 0.9097983007 0.4447403330 C -2.8811929973 -1.2499900157 0.1384958684 C 2.6096404605 -1.0285582532 -1.4985005402 C -1.7936541774 -3.6228634267 1.0883721899 C 3.4417436546 0.7848612221 -0.1302900239 C -3.6291183087 -2.4177562244 0.0727993141 C 0.2667512317 2.9843071315 -1.5881809345 C 3.6272970958 -0.1881076985 -1.0924046130 C -3.0658820874 -3.5835468839 0.5506747828 C 0.7214259787 4.3742184154 -0.1334079474 H -1.6716466582 1.2432281658 -1.2691107597 H -2.3437216257 2.0602379059 0.1283181980 H 0.0492301248 1.8740542866 2.6677653169 H -1.4451413497 1.0177534351 3.0255439728 H 0.1007794754 0.1861710971 3.1761502638 H 0.5639493555 -1.5403211276 -1.2333362720 H -0.0686508729 -2.4782655255 1.5649590404 H 2.0481442284 1.6738015029 1.2009292192 H -3.3322126677 -0.3405325909 -0.2394377301 H 2.7872681532 -1.7816483489 -2.2550464244 H -1.3796130409 -4.5534354345 1.4537914471 H 4.2591360627 1.4296037746 0.1648757106 H -4.6281893216 -2.4189992399 -0.3427743677 H 0.2156604880 2.3839119140 -2.4823736089 H 1.1743395997 5.2065001652 0.3823130549 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction flusilazole CONF8 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF8/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 flusilazole CONF8 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flusilazole CONF8 water 0 1