%chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenbuconazole CONF17 water 0 1 Cl 4.8279634835 -1.7396509464 -1.9086581273 N -3.2773151095 0.1371926686 -0.6039353914 N -3.9036309705 1.2588607031 -0.2348780899 N -3.7126750917 1.1675934596 -2.4687568185 N -0.0102881688 -1.2807245490 -1.5647681435 C -1.1900549141 -0.4663179656 0.6230359387 C -0.7501044267 -1.3489750722 1.8139653879 C -2.6972959374 -0.7486186163 0.3715611898 C -0.9850552794 1.0216328486 0.8595962692 C 0.6495859328 -1.0787050871 2.3655774750 C 1.7386425832 -1.2404812920 1.3449884752 C -0.4826022951 -0.9033155845 -0.5847005238 C -1.4260429782 1.5819852757 2.0557288064 C -0.4396924205 1.8539465773 -0.1101985963 C 2.3775400736 -0.1346957231 0.7945895927 C 2.0951724804 -2.5068334935 0.8877828022 C -1.3138539762 2.9445705240 2.2795624822 C -0.3301120733 3.2204152165 0.1117728024 C -3.1635821220 0.1047084735 -1.9346548683 C -0.7655577269 3.7704969572 1.3066716743 C 3.3287400452 -0.2768269896 -0.2050897354 C 3.0427181733 -2.6702398757 -0.1081123981 C -4.1449315252 1.8351774707 -1.3818174490 C 3.6456420916 -1.5469337904 -0.6536413264 H -0.8378969827 -2.3958424518 1.5145721658 H -1.4703087501 -1.2080779967 2.6217856370 H -2.8404485535 -1.7801937942 0.0528090577 H -3.2414446770 -0.6104317024 1.3030472047 H 0.8059903325 -1.7764799215 3.1906066799 H 0.6917591940 -0.0779724243 2.7974751385 H -1.8683327745 0.9608087015 2.8249717319 H -0.0904015392 1.4504138965 -1.0521481497 H 2.1275668637 0.8603809406 1.1409048275 H 1.6204509964 -3.3858237426 1.3079068704 H -1.6585525326 3.3622100421 3.2163163775 H 0.0981108044 3.8517633752 -0.6556127216 H -2.7046861696 -0.7119989554 -2.4688112272 H -0.6784976973 4.8346918344 1.4813204969 H 3.8119591425 0.5948264488 -0.6251804616 H 3.3069169700 -3.6607117834 -0.4531072877 H -4.6648513864 2.7785745129 -1.4388634675 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF17/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 CONF17 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF17/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 CONF17 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenbuconazole CONF17 water 0 1