%chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization cumyluron CONF38 water 0 1 Cl -2.1584968835 -2.9066288285 -1.1282800126 O 1.0297733562 -0.1836881114 1.9212409210 N 2.1132754960 -1.0058033215 0.1003238939 N 0.3133154722 -2.1279840496 0.9901808175 C 2.8932801682 0.2010091034 -0.1829095849 C 1.9663358183 1.4055127628 -0.3461318597 C 3.5937783703 -0.0432758437 -1.5221146599 C 3.9628388237 0.4069720742 0.8878155096 C 2.2630931817 2.6525353534 0.1928247611 C 0.7936471878 1.2740935231 -1.0923209831 C 1.1415690090 -1.0392260392 1.0457951220 C -1.0087223601 -2.0291971968 1.5806260677 C 1.4137831233 3.7364976776 -0.0011411315 C -0.0559587609 2.3515413335 -1.2864094376 C 0.2497135084 3.5918470076 -0.7388412670 C -1.9045620995 -1.0615895794 0.8472984890 C -2.4494224641 -1.3526638347 -0.4014599024 C -2.1739638303 0.1971362258 1.3799895910 C -3.2284731518 -0.4434109328 -1.0993356088 C -2.9470599575 1.1245416026 0.6977247256 C -3.4723364067 0.8043819838 -0.5451099435 H 4.1812963998 0.8294550616 -1.8036151760 H 2.8756301940 -0.2357671050 -2.3209906162 H 3.5428029750 0.6462569449 1.8632783047 H 4.6462425162 1.2090231485 0.6096510137 H 4.5546270596 -0.5028780331 0.9868715773 H 2.0181634974 -1.6478084022 -0.6727480920 H 3.1594831894 2.7977584257 0.7805445565 H 0.5289414391 0.3156540125 -1.5243841493 H 0.3582274990 -2.6835734243 0.1478714605 H -0.9209138353 -1.7257427799 2.6217657264 H -1.4416582356 -3.0282719102 1.5905564118 H 1.6651929869 4.6945815287 0.4356695891 H -0.9604224847 2.2213246978 -1.8667659150 H -0.4140599317 4.4337946214 -0.8858231391 H -1.7676853959 0.4485213615 2.3512707038 H -3.6413492560 -0.7046014491 -2.0644092154 H -3.1333419108 2.0969271336 1.1334840535 H -4.0754207453 1.5196188534 -1.0881510594 H 4.2698602061 -0.8979277331 -1.4572524453 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF38/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 CONF38 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF38/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 CONF38 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point cumyluron CONF38 water 0 1