%chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF25/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization esprocarb CONF25 water 0 1 S -0.4591084827 2.2048031421 0.0535384671 O 0.2312487959 0.3528811080 1.7838866152 N 1.6704394311 0.5989513490 0.0402543237 C 2.4738221416 -0.5659542944 0.4412001397 C 2.1649180473 -1.7802796647 -0.4574647342 C 3.9554026803 -0.2136654342 0.4867597206 C 2.8743562851 -3.0259669874 0.0664943994 C 0.6658594504 -2.0492535859 -0.5728215154 C 2.0017581771 1.2531047890 -1.2201431851 C 0.5656237748 0.8956984437 0.7422370988 C 2.6952433205 2.5951232890 -1.0563388622 C -2.0517142017 1.7541389013 0.8087420418 C -2.5555956590 0.4260698414 0.3265162683 C -2.7291806620 -0.6320972610 1.2121408042 C -2.8368508378 0.2249351716 -1.0241324983 C -3.1629768003 -1.8718657905 0.7579255845 C -3.2707063927 -1.0099642523 -1.4793357438 C -3.4283483775 -2.0665003531 -0.5892083143 H 2.1677699102 -0.8212595913 1.4554632698 H 2.5527026874 -1.5736967142 -1.4620232813 H 4.1253500559 0.6818645984 1.0837224614 H 4.5205519690 -1.0197576058 0.9513687819 H 4.3780696695 -0.0485357111 -0.5055499102 H 2.6087824396 -3.8969394510 -0.5339056095 H 3.9598461779 -2.9356803204 0.0363642367 H 2.5851208722 -3.2380901426 1.0984926793 H 0.1225436709 -1.2207068350 -1.0303548524 H 0.4896204292 -2.9267437968 -1.1965385119 H 0.2200492228 -2.2494862265 0.4037542708 H 2.6472111526 0.5805069276 -1.7828095298 H 1.1001519655 1.3634380108 -1.8252945769 H 2.0810314518 3.3129332776 -0.5117588155 H 3.6406244573 2.4926064785 -0.5244958032 H 2.9059509447 3.0214492808 -2.0370830354 H -2.7171756380 2.5633489801 0.5024277777 H -1.9753386179 1.7924287376 1.8938930793 H -2.5212119509 -0.4879938039 2.2650695001 H -2.7058264437 1.0400383115 -1.7260551778 H -3.2864674160 -2.6868871784 1.4593055462 H -3.4841940661 -1.1503546779 -2.5310157677 H -3.7607540911 -3.0330393966 -0.9448693822 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF25/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 CONF25 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF25/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 CONF25 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF25/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point esprocarb CONF25 water 0 1