%chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenbuconazole CONF13 water 0 1 Cl 4.6235795664 0.2172954549 -1.5491184785 N -3.4325391865 0.6043521477 0.2897308424 N -4.1631101971 0.0424575345 -0.6784625580 N -4.0062191025 2.2581690763 -0.9984239346 N -1.8164274482 -2.4699120321 -1.0586260120 C -1.3967741449 -0.7282784461 0.8451888320 C -0.7943636477 -1.5088799398 2.0412952842 C -2.7763534020 -0.1856967730 1.2964462705 C -0.5168700978 0.4302016972 0.3855653799 C 0.3476581240 -2.4732802903 1.7126321557 C 1.4733126484 -1.8614250120 0.9267449404 C -1.6285323236 -1.6819055986 -0.2406030860 C -0.1969721371 1.4290700920 1.3037090110 C -0.0504669694 0.5497281815 -0.9165586904 C 1.7506117590 -2.2810254490 -0.3687731042 C 2.2299821576 -0.8201535123 1.4598693926 C 0.5806142223 2.5123038237 0.9304211329 C 0.7405552901 1.6287406647 -1.2885988248 C -3.3411324760 1.9190697857 0.0773728842 C 1.0586987804 2.6141348009 -0.3689360180 C 2.7294272589 -1.6613313489 -1.1340007123 C 3.2039279854 -0.1834690347 0.7115694909 C -4.4826230922 1.0705519625 -1.4186858134 C 3.4359882391 -0.6051123423 -0.5889590033 H -1.5936724732 -2.0858317147 2.5113350599 H -0.4711776966 -0.7767771556 2.7823728404 H -3.4338461288 -1.0068733413 1.5743239273 H -2.6373563631 0.4328049874 2.1814507946 H -0.0459386993 -3.3358950421 1.1718534998 H 0.7197992352 -2.8593611857 2.6646946226 H -0.5465397697 1.3729048539 2.3275622839 H -0.2811011351 -0.2047225338 -1.6573092625 H 1.1816985484 -3.0929561452 -0.8047360074 H 2.0431134448 -0.4787445860 2.4709564983 H 0.8175863992 3.2758106770 1.6597877691 H 1.1076265208 1.6926105971 -2.3043521787 H -2.8039014678 2.5850921474 0.7335428011 H 1.6734955695 3.4555659669 -0.6602419315 H 2.9218137321 -1.9925430195 -2.1455369878 H 3.7652811286 0.6387264299 1.1334134450 H -5.0974329927 0.9606509731 -2.2980704499 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fenbuconazole CONF13 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF13/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 fenbuconazole CONF13 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenbuconazole CONF13 water 0 1