%chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolinone/imazapyr/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization imazapyr CONF5 water 0 1 O -2.9046917645 2.4121230161 0.0703288522 O 0.9872419056 -2.1683493170 -1.1842455743 O 1.6304889730 -2.6802014671 0.8983144942 N -0.7002919131 -0.3255368244 0.5245837713 N -0.6745658902 1.8463947261 -0.0190796379 N 2.0695784448 1.8356788762 0.0356896912 C -2.0838561326 0.1269182676 0.5248029941 C -2.9090554658 -0.6281119611 -0.5444323520 C -2.0005209454 1.6070223732 0.1648115856 C -2.6874859882 -0.0031690087 1.9211938673 C -2.3780229118 -0.4019785551 -1.9573188890 C -2.9976466628 -2.1204328084 -0.2497321003 C 0.0185137067 0.6705895273 0.1937612575 C 1.4791418555 0.6464505742 0.0599099493 C 2.1879505678 -0.5517264704 0.0017638454 C 3.5743183919 -0.4837014613 -0.0332145161 C 3.3911163486 1.8881404364 -0.0264041132 C 4.1885585817 0.7555303607 -0.0500997493 C 1.5491057040 -1.9017461128 -0.0181071837 H -3.9182457315 -0.2067450881 -0.4895420407 H -3.7341012338 0.3009278893 1.9113411825 H -2.6327487675 -1.0309386961 2.2740789679 H -2.1573646733 0.6241199501 2.6387297017 H -1.3650488755 -0.7883293304 -2.0780002855 H -3.0102720644 -0.9229738651 -2.6771484464 H -2.3746805585 0.6500823389 -2.2469858037 H -2.0116883829 -2.5882791937 -0.2460653161 H -3.5904965121 -2.6138235885 -1.0214030451 H -3.4762750765 -2.3325808868 0.7060138249 H -0.2532613145 2.7328240276 -0.2590284756 H 4.1662015384 -1.3890452192 -0.0673709013 H 3.8348783668 2.8752571619 -0.0541115413 H 5.2647914493 0.8436858531 -0.0883691701 H 0.5789362915 -3.0496380244 -1.1709335847 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolinone/imazapyr/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction imazapyr CONF5 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolinone/imazapyr/water/CONF5/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 imazapyr CONF5 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolinone/imazapyr/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point imazapyr CONF5 water 0 1