%chk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization prothioconazole CONF15 octanol 0 1 Cl -1.3269638003 -2.9388615701 -0.4906409673 Cl 2.7840824460 -0.1263329761 2.5575057976 S -1.6722462679 2.8508774694 -0.1373082858 O -0.0126713808 0.4356588165 1.1692165648 N -1.8963729013 0.4203400726 -1.2497311297 N -2.8465372814 -0.3434764250 -1.8286291265 N -3.7781209677 1.5486900775 -1.2895257589 C -1.1223657123 -1.5964135088 0.6664073551 C -1.2279292073 -1.9607217587 2.1050014225 C -2.3395001488 -1.2060433046 1.4349039587 C -0.0971528067 -0.5612451509 0.1939788289 C -0.5084901770 0.0185280674 -1.1718627475 C 1.2881735903 -1.2354903210 0.0672164218 C 2.4051259198 -0.2549132816 -0.1367591069 C 3.1146752244 0.3231339887 0.9152440476 C 2.7779658750 0.1172141488 -1.4281825253 C -2.4770119750 1.5952984654 -0.9120858119 C -3.9595441944 0.3685039792 -1.8292584086 C 4.1315630771 1.2417686214 0.6960311416 C 3.7869616121 1.0362354713 -1.6676462571 C 4.4629894645 1.6053480214 -0.5992606705 H -0.5901323418 -1.4293334278 2.7997505189 H -1.3954557676 -3.0004698030 2.3528650735 H -3.2596966056 -1.7358928423 1.2260513499 H -2.4717277092 -0.1604223856 1.6829976821 H -0.3292825185 -0.6955422071 -1.9741693167 H 0.0864061654 0.9054771104 -1.3972566183 H 1.2806064064 -1.9441395233 -0.7620291392 H 1.4594610392 -1.8232386509 0.9705529049 H -0.4453868653 1.2578766676 0.8668172973 H -2.6766806342 -1.3013693377 -2.1040348837 H 2.2664708325 -0.3360520055 -2.2690893274 H -4.8834856971 -0.0156801940 -2.2312331233 H 4.6648990952 1.6699003747 1.5341686639 H 4.0465439083 1.3006907982 -2.6841301721 H 5.2555643790 2.3225713034 -0.7670353254 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction prothioconazole CONF15 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum prothioconazole CONF15 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point prothioconazole CONF15 octanol 0 1