%chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization esprocarb CONF22 water 0 1 S -0.4659057683 2.1381574604 0.0375647034 O 0.2733077821 0.3190954140 1.7831388937 N 1.7077886525 0.5974166025 0.0414659594 C 2.5369497472 -0.5499360892 0.4445364311 C 2.2638146025 -1.7698070358 -0.4590838029 C 4.0084050308 -0.1605056091 0.4979467899 C 2.9699401591 -3.0078898043 0.0863097016 C 0.7723429221 -2.0565478811 -0.6117381720 C 2.0164066268 1.2445098535 -1.2296444399 C 0.5925592177 0.8664043783 0.7388750984 C 2.6823473151 2.6028208335 -1.0911229305 C -2.0382686045 1.7084671645 0.8474673794 C -2.6005187209 0.4111820804 0.3476415835 C -2.6348725714 -0.7164359955 1.1619275815 C -3.0812578732 0.3106019150 -0.9573581307 C -3.1232605084 -1.9244810138 0.6788822927 C -3.5756994820 -0.8912992007 -1.4388651797 C -3.5922701500 -2.0168425101 -0.6229469659 H 2.2311247829 -0.8149375106 1.4563249475 H 2.6747830214 -1.5616427055 -1.4538436193 H 4.1566164235 0.7211436807 1.1211225567 H 4.5964168293 -0.9653178207 0.9368712577 H 4.4234042686 0.0445255809 -0.4903850786 H 2.6345255073 -3.2341471486 1.1013328593 H 2.7475939088 -3.8770661858 -0.5341488819 H 4.0539469461 -2.8996899293 0.1093719090 H 0.2278216074 -1.2335728175 -1.0773330535 H 0.6225362351 -2.9336194904 -1.2434274160 H 0.3061578660 -2.2684464766 0.3529663976 H 2.6733011411 0.5791407211 -1.7875536997 H 1.1084273357 1.3269180622 -1.8297318983 H 2.0602089976 3.3164872271 -0.5505090475 H 3.6369282338 2.5281626424 -0.5707911258 H 2.8728729853 3.0172882593 -2.0815222652 H -2.6930557047 2.5438358375 0.5918615892 H -1.9133517745 1.7148928810 1.9288639619 H -2.2806945017 -0.6532278370 2.1825215053 H -3.0650257294 1.1800677048 -1.6039839200 H -3.1379283609 -2.7928314495 1.3247383855 H -3.9477034933 -0.9515178160 -2.4533892200 H -3.9727715126 -2.9569915833 -1.0003536423 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction esprocarb CONF22 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF22/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 esprocarb CONF22 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point esprocarb CONF22 water 0 1