%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF60/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RR CONF60 gas 0 1 Cl -0.8544119486 -0.8154217650 2.3271139308 Cl 2.0264056370 -4.2068531632 -0.5972492355 O -1.8759927693 1.1956228597 0.4184417163 O -0.5927326123 1.8114433376 -1.3241101518 N 1.6345057111 2.1931798588 0.5550514298 N 2.0723196465 3.0830290643 -0.3406909260 N 3.7536543286 1.7611796087 0.3364378496 C -0.5611710383 1.2291787674 -0.0535671139 C -2.7570609004 1.4297504744 -0.6697529022 C -1.8915885310 2.3060521450 -1.5649044015 C -3.2191253465 0.1429336678 -1.3399874827 C 0.2470803130 2.1118710281 0.9169423202 C 0.0569199204 -0.1600590521 -0.1712001991 C -3.8407870492 -0.8782106829 -0.3924441853 C -0.0237327088 -1.1175242816 0.8372884295 C 0.7929516911 -0.4927107365 -1.3052180332 C -5.0798376631 -0.3757677288 0.3359859995 C 0.5720774719 -2.3640914863 0.7105911313 C 1.4044828253 -1.7247373752 -1.4506515011 C 2.6516114974 1.4079885026 0.9436931777 C 1.2828935467 -2.6601421530 -0.4381147340 C 3.3452231836 2.7894736239 -0.4374607363 H -3.6136580480 1.9804006517 -0.2735119288 H -2.1158471682 2.2031214878 -2.6277295439 H -1.9682194031 3.3657945042 -1.2953722108 H -2.3802772770 -0.3181022528 -1.8702465563 H -3.9503021855 0.4189785602 -2.1078709812 H 0.1700396075 1.7168627917 1.9293698821 H -0.1671135278 3.1198900871 0.9169020379 H -3.0959400746 -1.2058048217 0.3345727437 H -4.1008161829 -1.7643147255 -0.9759498448 H 0.8963237321 0.2346659381 -2.0970035141 H -4.8470721481 0.4305755493 1.0326607220 H -5.8327222706 -0.0048528347 -0.3629723662 H -5.5406759015 -1.1742711286 0.9172378398 H 0.4821800655 -3.0912144751 1.5049777723 H 1.9733656593 -1.9499822938 -2.3413532329 H 2.5398460419 0.6088822842 1.6610088755 H 4.0073716503 3.3415628783 -1.0858869913 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF60/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF60 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF60/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RR CONF60 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF60/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RR CONF60 gas 0 1