%chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF44/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization napropamide CONF44 water 0 1 O 0.1303730391 -1.2948820042 0.1934084482 O -1.3642222202 -0.3016996360 -1.7424106841 N -3.1918387108 -0.0088546088 -0.4566889197 C -1.2657632244 -1.2987540674 0.4179067682 C -1.9530981686 -0.4721333487 -0.6776766993 C -3.8111827674 0.8250972337 -1.4857027479 C -3.9064643647 -0.1414065372 0.8089727624 C 0.8575828826 -0.1791905354 0.4081621801 C 2.2562835124 -0.3252320739 0.1650990054 C -1.6973189224 -2.7541062889 0.3311983184 C 3.1028331853 0.7950768540 0.3685848811 C -3.2459654470 2.2336086784 -1.5781155959 C -3.7788906466 1.0631128683 1.7226666815 C 0.3496797657 1.0205280185 0.8372664390 C 2.8239529645 -1.5459169137 -0.2700440519 C 2.5514692788 2.0221863269 0.8087979135 C 1.2096525997 2.1206642866 1.0364380879 C 4.4895138198 0.6548839026 0.1280700248 C 4.1718351706 -1.6481209512 -0.4892358737 C 5.0139739274 -0.5374596899 -0.2893144553 H -1.4781492894 -0.9028851032 1.4158824518 H -3.7278686715 0.3239617088 -2.4505157968 H -4.8750839482 0.8718638408 -1.2571850504 H -4.9559375108 -0.3167704023 0.5697866003 H -3.5775056357 -1.0356800533 1.3314078683 H -1.4819966883 -3.1645799779 -0.6554556351 H -2.7649074439 -2.8621751840 0.5131339545 H -1.1729288821 -3.3474347085 1.0795434357 H -3.7559017418 2.7755132890 -2.3755663760 H -3.3939197944 2.7891977470 -0.6531760534 H -2.1821450805 2.2347359333 -1.8090146620 H -4.3167568228 0.8728495904 2.6518121685 H -2.7371924736 1.2632944867 1.9747232896 H -4.2012668492 1.9622640011 1.2757736786 H -0.7051044199 1.1565561237 1.0336728383 H 2.1961403783 -2.4111405161 -0.4307327158 H 3.2051985824 2.8714523743 0.9618489705 H 0.7817725151 3.0551984029 1.3744621417 H 5.1332391184 1.5121543079 0.2827461192 H 4.5935315445 -2.5884071098 -0.8190082157 H 6.0773328296 -0.6310746085 -0.4668354957 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF44/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 CONF44 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF44/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 CONF44 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF44/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point napropamide CONF44 water 0 1