%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization metconazole_trans CONF15 water 0 1 Cl 4.7787016865 3.4135413449 1.2948951515 O -2.6350655039 -1.4568834909 1.1669926678 N -1.0450196135 -2.8342271338 -0.8802499216 N -0.8672401312 -3.3929912976 0.3211009145 N 0.6221058911 -4.2088767773 -1.1349940714 C -2.2124707794 -0.7990925390 -0.0147564999 C -3.3221173645 0.2425279492 -0.3365505662 C -0.9422653536 0.0526403841 0.3154234439 C -3.0056484010 1.3336525802 0.6928671234 C -1.4849515471 1.4572078496 0.6679546985 C -2.0614828482 -1.8284747767 -1.1388420810 C 0.1661513078 0.1211831955 -0.7457922582 C -4.7389519901 -0.3004310959 -0.1803134297 C -3.1862981623 0.8072159935 -1.7542276805 C 1.3301906286 0.9420681405 -0.2640716023 C -0.1494036933 -3.3289132393 -1.7313120792 C 1.5861207780 2.2116875155 -0.7711391876 C 2.1722666482 0.4507851676 0.7322567531 C 2.6433980378 2.9788480157 -0.3006686791 C 3.2321209868 1.2000011601 1.2168749083 C 0.1404643236 -4.2051817026 0.1182779347 C 3.4568834556 2.4649612325 0.6945871049 H -0.4913707598 -0.3948911437 1.2055083066 H -3.3541100642 1.0264432745 1.6814301813 H -3.5070930627 2.2747692626 0.4577794774 H -1.1857159248 2.1794608971 -0.0957594835 H -1.0815345634 1.8283392623 1.6100862033 H -1.7872356144 -1.3591583196 -2.0809780707 H -3.0169091263 -2.3341212737 -1.2949779217 H -0.2138304050 0.5460027752 -1.6772784793 H 0.5326204688 -0.8777441455 -0.9870898792 H -4.9349587213 -1.1376288013 -0.8544445365 H -4.9522515212 -0.6293561217 0.8352336856 H -5.4615734880 0.4799364051 -0.4285592031 H -2.1862919998 1.1688232655 -1.9948738835 H -3.4585685323 0.0726207157 -2.5143419881 H -3.8662319072 1.6522147850 -1.8756383502 H -1.9999364045 -2.1674870419 1.3471381428 H -0.0933551813 -3.0234214911 -2.7642653076 H 0.9553439005 2.6168726231 -1.5527691917 H 2.0050156747 -0.5388550697 1.1412230292 H 2.8248929594 3.9638204447 -0.7086792041 H 3.8734936751 0.8002852982 1.9905570701 H 0.5411082699 -4.8168826374 0.9108794484 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction metconazole_trans CONF15 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF15/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 metconazole_trans CONF15 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point metconazole_trans CONF15 water 0 1