%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF186/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF186 water 0 1 Cl 0.8596886921 -0.5976197399 -2.2528076041 Cl 5.7012196141 -0.5198628360 -0.0293143762 O -0.9968785118 -0.6481854751 0.0228316226 O -0.5961517080 0.5799330044 1.8484391548 N -2.0215590772 1.9317621860 -0.3265976120 N -2.7342221886 2.5145095373 0.6413050730 N -4.0808790244 1.8062877523 -1.0102384684 C -0.2480287998 0.4277510008 0.5065032298 C -1.5493291141 -1.3840722058 1.1165072727 C -0.9092244953 -0.7159750393 2.3295717496 C -3.0656599355 -1.3001221423 1.1130681448 C -0.6038385026 1.7236266390 -0.2329800903 C 1.2492986187 0.1621597738 0.3472080587 C -3.7315615715 -1.8741547385 -0.1330462411 C 1.8174967786 -0.2936662711 -0.8415009902 C 2.1127551739 0.4155162176 1.4080366289 C -3.6001991997 -3.3863020251 -0.2531018374 C 3.1820393197 -0.5050667129 -0.9669180965 C 3.4787659230 0.2079613163 1.3136341407 C -2.8375245981 1.5006348701 -1.2891217800 C 4.0009419308 -0.2553762286 0.1202771607 C -3.9559033960 2.4161668180 0.1840143137 H -1.2232113635 -2.4239724833 1.0341109205 H -1.5840140165 -0.6193636720 3.1791990930 H -0.0096110000 -1.2463513050 2.6585815578 H -3.3659325514 -0.2571095621 1.2533921009 H -3.4242612785 -1.8416021169 1.9942879328 H -0.2013712833 1.7099652312 -1.2435104166 H -0.1515357921 2.5711091070 0.2802486514 H -3.3241670426 -1.3938947445 -1.0257211301 H -4.7909104842 -1.6082636140 -0.1094134480 H 1.7139305641 0.7880375089 2.3407651651 H -4.0171914598 -3.8893379721 0.6218649911 H -4.1317465830 -3.7593692135 -1.1291334956 H -2.5612704265 -3.7053168152 -0.3494079536 H 3.5956579595 -0.8586616765 -1.9008286339 H 4.1193437652 0.4109636108 2.1601658714 H -2.4825181009 1.0008533256 -2.1765759895 H -4.7958527836 2.8134740534 0.7325806616 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF186/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF186 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF186/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 propiconazole_RS CONF186 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF186/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RS CONF186 water 0 1