%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF50/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RR CONF50 gas 0 1 Cl -0.0102968577 -1.0365692535 2.1795059708 Cl 0.2957370358 -5.1736348291 -1.1603772111 O -0.5867029000 1.2841030623 0.3982812949 O 0.4542254298 1.4507759141 -1.5631510411 N 1.8626371713 2.6597629243 0.5663077407 N 1.5488834980 3.2080991136 1.7437702945 N 2.0094171083 4.8028124972 0.2359607305 C 0.5017685078 0.8139037120 -0.3189038261 C -1.6266097610 1.6130954616 -0.5055176579 C -0.8868503161 1.7947392411 -1.8431434884 C -2.7166250455 0.5546748563 -0.5645525076 C 1.8042922547 1.2398695676 0.3679912008 C 0.4650088573 -0.7058328636 -0.4932288779 C -3.4266972666 0.3257276336 0.7627934390 C 0.2236647493 -1.5888579896 0.5589499638 C 0.6889590566 -1.2610099983 -1.7492874982 C -4.4939227299 -0.7543162971 0.6644328167 C 0.1685519153 -2.9601878475 0.3591935125 C 0.6426942829 -2.6261233345 -1.9732412492 C 2.1273306893 3.6280274534 -0.3250139898 C 0.3717665817 -3.4700861976 -0.9109234214 C 1.6513368184 4.4900419796 1.5004705849 H -2.0561499420 2.5574168043 -0.1582906749 H -1.3006150584 1.1457839533 -2.6229854389 H -0.9131305760 2.8241792352 -2.2038261942 H -2.2960141193 -0.3884767748 -0.9296831682 H -3.4459968040 0.8719282351 -1.3189430693 H 2.6455331660 0.9171589638 -0.2475657041 H 1.9002062403 0.7663487785 1.3420224729 H -3.8806312591 1.2626429870 1.0999191351 H -2.6954983502 0.0506362813 1.5244950704 H 0.9004998828 -0.6051330912 -2.5819830535 H -4.9883548059 -0.9119302516 1.6228063677 H -5.2638795637 -0.4934565960 -0.0637394896 H -4.0618473322 -1.7083619742 0.3577503889 H -0.0295847289 -3.6209553005 1.1910698303 H 0.8133037033 -3.0257140143 -2.9628011654 H 2.4057967097 3.4306745616 -1.3478780725 H 1.4685543514 5.2299163150 2.2638319399 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF50/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF50 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF50/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RR CONF50 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF50/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RR CONF50 gas 0 1