%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF10 water 0 1 O -4.5739760678 0.4985737247 -0.2839693045 O -1.2512704812 -0.5961891159 -0.6962544567 N -2.1414937588 1.5173382384 -0.3392459960 N -2.2643740772 2.4891895772 0.5681584715 N -2.1798968716 3.3472584164 -1.5020675417 C -3.9473824714 -1.6927770213 0.6291353673 C -3.5803244394 -0.4962315476 -0.2795092479 C -2.1937809414 0.1209344005 0.0415717120 C -4.2446479036 -1.2340604484 2.0599239732 C -5.1962051994 -2.3611192275 0.0487183732 C -2.8192703088 -2.7259426946 0.6650443178 C 0.0766603186 -0.4835744913 -0.4130823550 C -2.1069714180 2.0398045064 -1.5653252660 C 0.9176081857 -1.2919169208 -1.1725799821 C 0.6164146365 0.3628370084 0.5470184582 C -2.2789224545 3.5640219967 -0.1770169145 C 2.8538714409 -0.3895600246 -0.0314023579 C 2.2846941710 -1.2411535314 -0.9820692412 C 1.9926510681 0.3991585049 0.7265365717 C 4.3165045296 -0.3151528188 0.1493981082 C 5.1762976214 -0.4228380631 -0.9456878616 C 4.8759982623 -0.1241596574 1.4144398899 C 6.5509073952 -0.3399239873 -0.7815136964 C 6.2504646768 -0.0387874850 1.5783602909 C 7.0945583857 -0.1457655822 0.4811107730 H -3.5238522733 -0.8550837939 -1.3128928883 H -1.9826408774 0.0965958701 1.1157214360 H -3.4075562720 -0.7036468692 2.5186441007 H -5.1265020478 -0.5930806888 2.1273760725 H -4.4504962747 -2.1002511099 2.6901530011 H -6.0478402987 -1.6811466994 0.0096387979 H -5.4881871361 -3.2172651907 0.6593357255 H -5.0139329158 -2.7273938438 -0.9641432014 H -2.5373628526 -3.0600194970 -0.3342485823 H -3.1520620639 -3.6042323430 1.2202937499 H -1.9216608220 -2.3607366030 1.1661027412 H -4.7723539241 0.7666235812 0.6203868867 H -2.0177822555 1.4520435310 -2.4648868497 H 0.4952791867 -1.9628643772 -1.9098225276 H 0.0044017854 1.0164436224 1.1529618546 H -2.3573936237 4.5486269047 0.2556793223 H 2.9145399041 -1.8910567871 -1.5761197661 H 2.3921937627 1.0871439257 1.4605915326 H 4.7696441392 -0.5509319670 -1.9410320032 H 4.2347972166 -0.0592787237 2.2846028060 H 7.1978618474 -0.4174783810 -1.6455290761 H 6.6623809932 0.1053604948 2.5685717489 H 8.1667900645 -0.0781585356 0.6088422773 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RR CONF10 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF10/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 bitertanol_RR CONF10 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RR CONF10 water 0 1