%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF19/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RS CONF19 gas 0 1 Cl 0.8067685902 -0.8625039161 -2.1691440722 Cl 5.6749494039 -0.6710352276 -0.0198737142 O -1.0354320106 -0.4875212159 0.0966457439 O -0.4997614323 0.9302386442 1.7556177546 N -1.9747741346 2.0481298093 -0.4770212309 N -2.5313264618 2.8760597639 0.4130888561 N -4.1142286952 1.8673533812 -0.8170151680 C -0.2193487316 0.5890428345 0.4286896587 C -1.5470714588 -1.0690653694 1.2852189777 C -1.5465965887 0.1170410852 2.2386452991 C -2.9104778996 -1.6694348914 1.0218048257 C -0.5653435530 1.7785009615 -0.4861758590 C 1.2599562402 0.2445630948 0.2951755543 C -2.8967376847 -2.8121892638 0.0137083533 C 1.7916126577 -0.3931563623 -0.8248103427 C 2.1471570191 0.5970007029 1.3075616811 C -4.2852586865 -3.3897612234 -0.2179061480 C 3.1448878859 -0.6787719123 -0.9264288852 C 3.5017208445 0.3255033099 1.2279252578 C -2.9349486493 1.4472235798 -1.1958725597 C 3.9926328287 -0.3169326105 0.1051746869 C -3.8117812718 2.7387373895 0.1703509957 H -0.8563697342 -1.8478121902 1.6407707513 H -2.4990764288 0.6582447134 2.2149840165 H -1.3341069063 -0.1687378040 3.2700950554 H -3.5903314675 -0.8796622626 0.6850071382 H -3.3073758711 -2.0315559425 1.9767210464 H -0.2528569157 1.5771976380 -1.5103551682 H -0.0392265584 2.6670841194 -0.1407209081 H -2.2227882866 -3.5999997479 0.3638390929 H -2.4829455871 -2.4586927650 -0.9332373618 H 1.7663176037 1.0956939406 2.1868713254 H -4.9718977530 -2.6289196742 -0.5922333515 H -4.2619626233 -4.1992171157 -0.9473425169 H -4.7107831036 -3.7903258199 0.7037936775 H 3.5292748483 -1.1790586116 -1.8037039476 H 4.1655318985 0.6101451322 2.0318696203 H -2.7252620133 0.7270115186 -1.9712089478 H -4.5564971822 3.2947793140 0.7181657008 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF19/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF19 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF19/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RS CONF19 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF19/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RS CONF19 gas 0 1