%chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization cumyluron CONF36 water 0 1 Cl -2.2888753264 -0.9297310487 2.7188606215 O 1.2191715700 -1.5526557437 -0.9355935489 N 2.0836752962 -0.6066130791 0.9423473895 N 0.3341573160 -2.0965827353 1.0816115619 C 2.8689877661 0.4182858536 0.2496620462 C 1.9597811647 1.2474955206 -0.6581015482 C 4.0434949612 -0.2200596619 -0.4890871480 C 3.4322754950 1.3404217200 1.3339612880 C 0.7323352782 1.6989596297 -0.1683458579 C 2.3138584360 1.5942396507 -1.9567596289 C 1.2098214657 -1.4097614651 0.2853083102 C -0.9164785733 -2.5520479844 0.5040114475 C -0.1151078850 2.4628161038 -0.9548717577 C 1.4660719660 2.3609410996 -2.7492505435 C 0.2469746133 2.7959815977 -2.2546193193 C -1.8221069100 -1.4181900665 0.0896309052 C -2.4697248144 -0.6069727584 1.0187508181 C -2.0090733512 -1.1149089726 -1.2567839097 C -3.2716247237 0.4577606322 0.6403731811 C -2.8061005389 -0.0534670704 -1.6590462498 C -3.4358942081 0.7356974504 -0.7084218140 H 4.7126193030 0.5396194210 -0.8929898407 H 3.7295342027 -0.8615530578 -1.3104398064 H 2.6375922272 1.8001797376 1.9238095103 H 4.0168091892 2.1390736599 0.8791972732 H 4.0859244837 0.7893657205 2.0126530480 H 1.8892490323 -0.4183045677 1.9150162232 H 0.4214383681 1.4440306205 0.8384680812 H 3.2531385470 1.2612243384 -2.3771464883 H 0.2662876009 -1.7911151604 2.0416036218 H -1.4065589247 -3.1876965732 1.2403672780 H -0.7124718566 -3.1863422292 -0.3562333573 H -1.0625761284 2.7969738306 -0.5519386341 H 1.7618184581 2.6088829753 -3.7606559651 H -0.4154459969 3.3885555229 -2.8721087736 H -1.5202215338 -1.7300748499 -2.0013957895 H -3.7649528677 1.0630079660 1.3888218488 H -2.9290237566 0.1598564909 -2.7122567611 H -4.0589206002 1.5675012362 -1.0086795221 H 4.6227260773 -0.8237544248 0.2093863990 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction cumyluron CONF36 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF36/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 cumyluron CONF36 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point cumyluron CONF36 water 0 1