%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF46/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization penfluten CONF46 water 0 1 F -1.7673556315 1.2419555515 1.5462932131 O -0.4474872865 -2.0369445529 -1.0270686938 N 0.2347835511 -0.8482084806 0.7702798495 N -3.7213631490 0.7056823839 0.4639944340 N -4.1955759945 -0.1868681487 -0.4239211697 C 2.2873860993 1.1360897955 0.4171021106 C 2.0050209488 1.3785692902 -1.0753019488 C 1.4760184446 2.7669074439 -1.4390392647 C 2.6073854483 -0.3296213187 0.6138826671 C 3.3716583851 2.0681936513 0.9462816764 C 1.3589188655 2.8912202455 -2.9540571542 C 0.1331912430 3.0546748799 -0.7775137865 C 1.5831373948 -1.2768804518 0.7366041369 C 3.9207490887 -0.7947438721 0.6130145893 C 1.8719641974 -2.6322945182 0.8470891006 C 4.2134933599 -2.1471132227 0.7116589617 C 3.1858271823 -3.0711927446 0.8264940535 C -0.6900781436 -1.2211017193 -0.1471264011 C -2.0116634401 -0.6003725974 -0.0366797438 C -3.1895844908 -0.9732039618 -0.7374440778 C -2.4384668348 0.4792812664 0.7062782934 C -3.3789083948 -2.0884037740 -1.6992904226 C -4.5741002638 1.7465074582 0.9888589991 H 1.3786767028 1.3634625896 0.9801587005 H 1.2837077116 0.6354579249 -1.4341543649 H 2.9317827121 1.1892981708 -1.6286628041 H 2.1941704482 3.5210425910 -1.0999406803 H 3.6389130605 1.8259056393 1.9754363734 H 4.2807848190 2.0312580882 0.3439029405 H 3.0251582550 3.1015040083 0.9386830789 H 2.3211784722 2.7355043807 -3.4453253758 H 0.6598312196 2.1539543966 -3.3566976945 H 0.9978457097 3.8793538854 -3.2449720145 H -0.6125313417 2.3111524405 -1.0730150872 H -0.2473256376 4.0336750398 -1.0740705255 H 0.1948538112 3.0538036487 0.3113520056 H 4.7384424758 -0.0913354100 0.5249301549 H 1.0658334122 -3.3435768225 0.9661142166 H -0.0020021716 -0.1511238336 1.4578008975 H 5.2443326009 -2.4759529924 0.7027829306 H 3.4029845953 -4.1275021347 0.9117696560 H -4.4217315694 -2.1395076255 -2.0077434194 H -2.7655884447 -1.9576740558 -2.5898588092 H -3.1071075275 -3.0466421962 -1.2575551514 H -4.0373878144 2.3235748397 1.7348913495 H -4.8876165330 2.4118622724 0.1880020974 H -5.4498024772 1.3026873944 1.4549955683 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF46/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction penfluten CONF46 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF46/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 penfluten CONF46 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF46/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point penfluten CONF46 water 0 1