%chk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization dimethomorph_E CONF1 water 0 1 Cl -3.0515703279 -4.0037906655 0.3370047934 O -4.5321122088 1.1909464540 1.5491306250 O -1.9046130331 2.6182799027 -2.2854048021 O 4.5574504849 -1.6466712909 -0.6373625291 O 5.8558426675 0.2718917646 0.4809849873 N -2.5446439223 2.2648183510 -0.1476401818 C -2.2820259017 2.0419386551 1.2642934432 C -3.9574271148 2.4648333114 -0.4342502263 C -3.1651120522 0.9286376430 1.7963335554 C -4.7689512397 1.3305781595 0.1632587508 C -1.6252385350 2.3130345349 -1.1239898672 C 0.3396474319 0.8695004102 -0.4496890085 C -0.1968454310 2.0468225205 -0.7983248551 C 1.7885193603 0.7476165848 -0.1858237431 C -0.4820181457 -0.3500896672 -0.2877163229 C 2.4693461382 -0.4242975001 -0.5450586824 C 2.5000832051 1.7720310465 0.4183189830 C 3.8257162082 -0.5571266887 -0.3189434700 C -1.4033671318 -0.7446842599 -1.2550096683 C -0.3504704572 -1.1265640469 0.8639955671 C 4.5399867507 0.4948668394 0.2899572768 C 3.8661885103 1.6487635380 0.6521027464 C -2.1963777498 -1.8672670505 -1.0706868586 C -1.1380764548 -2.2470137765 1.0649369932 C -2.0608522331 -2.6050893545 0.0935131331 C 3.8852784704 -2.7576768783 -1.2007552901 C 6.6126983095 1.2784046058 1.1280246191 H -2.4917947363 2.9672761561 1.8107341116 H -1.2367676723 1.7998537125 1.4350229257 H -4.1234242533 2.5006270679 -1.5075624896 H -4.2811543953 3.4223310971 -0.0148179830 H -2.8748379003 -0.0285481673 1.3462056215 H -3.0347023981 0.8471274189 2.8761085428 H -5.8321132452 1.5335360457 0.0296405795 H -4.5346521858 0.3946067483 -0.3624118716 H 0.4538823195 2.8961718781 -0.9783458761 H 1.9195699550 -1.2269184906 -1.0183395487 H 1.9950938248 2.6737568247 0.7386728996 H -1.4998600049 -0.1860141986 -2.1768362834 H 0.3639871931 -0.8454977454 1.6270322647 H 4.3860767509 2.4647228363 1.1351033230 H -2.9040695411 -2.1619459718 -1.8335431717 H -1.0344218068 -2.8295591785 1.9701245288 H 4.6363810011 -3.5306448355 -1.3455217726 H 3.4382488900 -2.5178926624 -2.1687634101 H 3.1078464923 -3.1439603927 -0.5366678168 H 7.6292387802 0.8996923412 1.2022424315 H 6.2404029820 1.4835169340 2.1347958958 H 6.6255316036 2.2097787606 0.5567435219 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction dimethomorph_E CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF1/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 dimethomorph_E CONF1 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point dimethomorph_E CONF1 water 0 1