%chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization napropamide CONF39 water 0 1 O 0.1928769354 -1.2991082873 0.2172346027 O -1.2669284517 -0.3157091414 -1.8029850127 N -2.9659938346 0.2754555613 -0.4447446310 C -1.2154338609 -1.2936270893 0.3583663471 C -1.8233207994 -0.3739683138 -0.7076049199 C -3.5778732705 1.0714238141 -1.5048668809 C -3.6268598747 0.3572874938 0.8530636368 C 0.9002099675 -0.1849595977 0.5021327767 C 2.3007701735 -0.2830016068 0.2474375644 C -1.6796672670 -2.7177443381 0.1110723840 C 3.1209793175 0.8435711074 0.5167617950 C -3.0013463107 2.4732150781 -1.5947606823 C -4.8075801686 -0.5867641330 0.9899186237 C 0.3673756041 0.9707967141 1.0142152837 C 2.8963300777 -1.4618033522 -0.2597200853 C 2.5415378417 2.0298736116 1.0277261363 C 1.2000037483 2.0802822364 1.2700521665 C 4.5102419909 0.7502315709 0.2706663331 C 4.2465058438 -1.5195973222 -0.4816766025 C 5.0624526028 -0.4037166085 -0.2139141045 H -1.4805348902 -1.0034353576 1.3766953462 H -3.4743505770 0.5518575452 -2.4563115324 H -4.6470492103 1.1207272945 -1.2987560036 H -2.9135264405 0.1878229884 1.6563904517 H -3.9631310345 1.3884390088 0.9765497159 H -1.2286445435 -3.3943373977 0.8360310335 H -1.4142873501 -3.0510703475 -0.8922820709 H -2.7605118198 -2.7881249948 0.2182521930 H -3.1179261934 3.0115123282 -0.6534451063 H -1.9417064525 2.4554980296 -1.8480837146 H -3.5207983893 3.0398270748 -2.3671946964 H -4.4928510903 -1.6297814290 0.9630965488 H -5.3117759619 -0.4129359736 1.9404280579 H -5.5383935774 -0.4325372460 0.1952725686 H -0.6858163971 1.0645925384 1.2403128609 H 2.2869877967 -2.3294345344 -0.4715721402 H 3.1740866423 2.8865182712 1.2240419170 H 0.7512343216 2.9811151496 1.6672765087 H 5.1331904765 1.6123902073 0.4753113765 H 4.6906293772 -2.4289856054 -0.8644912834 H 6.1279841961 -0.4626442570 -0.3932599825 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction napropamide CONF39 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF39/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 napropamide CONF39 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point napropamide CONF39 water 0 1