%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF39 water 0 1 Cl 2.4736699604 -0.4697871571 -2.9010986879 Cl -7.0512156878 -1.3313309408 1.5435035340 O 3.2111561225 -0.3281534968 1.5543645995 O 3.8487925500 -1.2258386869 -0.4116575072 O -2.2814558750 0.1041511623 -1.5403658311 N 3.0572439049 2.2967008302 0.2705380093 N 2.1835356622 2.9112526094 -0.5340607989 N 1.9629134675 3.6513669334 1.5727191060 C 3.1388487029 -0.1610217776 0.1643217553 C 3.6923845638 -1.6421003831 1.8410049971 C 3.8306784930 1.1704963482 -0.1865173113 C 4.5502193291 -1.9085551763 0.6183813151 C 1.6889064458 -0.1568866424 -0.3008178980 C 2.5702952486 -2.6429246558 2.0315993098 C 1.3064181013 -0.2730902987 -1.6343810731 C 0.6734415433 0.0666036639 0.6243614263 C -0.0207635947 -0.2212507374 -2.0250615530 C -0.6597095141 0.1512080167 0.2617584262 C -1.0042682910 -0.0052764924 -1.0719275304 C 2.9014156501 2.7381595693 1.5209387394 C 1.5592416795 3.7110966205 0.2889629673 C -3.3526190684 -0.2434782904 -0.7578399303 C -3.3772064666 -1.4126395649 -0.0090757016 C -4.4604931231 0.5898713931 -0.8002574718 C -4.5176489433 -1.7433184289 0.7057961876 C -5.6056910374 0.2530473630 -0.0963616021 C -5.6243621458 -0.9100030152 0.6565648169 H 4.2924936815 -1.5733983581 2.7489870095 H 3.9576386325 1.2672556528 -1.2618882625 H 4.8189977628 1.1999393030 0.2730731878 H 5.5627758958 -1.5103324213 0.7376793031 H 4.6193213082 -2.9639725842 0.3550737547 H 1.8727699122 -2.3105684157 2.8005456489 H 2.9867738024 -3.5979124488 2.3537383406 H 2.0096119588 -2.8166863190 1.1119679473 H 0.9235718463 0.1919796291 1.6676713967 H -0.2929307745 -0.3327014369 -3.0661374376 H -1.4056607261 0.3454668923 1.0205551559 H 3.4988270743 2.3903991643 2.3479542747 H 0.7800456974 4.3736443772 -0.0536105362 H -2.5230510140 -2.0765262725 0.0235246375 H -4.4361883292 1.4972503910 -1.3893112647 H -4.5375236278 -2.6537766441 1.2886838650 H -6.4706412522 0.9007085696 -0.1366479191 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF39/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_RR CONF39 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF39/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_RR CONF39 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RR CONF39 water 0 1