%chk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization diethofencarb CONF11 water 0 1 O -3.7917714000 -0.6636721561 0.1745031245 O 2.4583538764 1.6175302718 -0.4467618809 O 3.9051583612 -0.4673146022 -0.0450166315 O -2.4302294361 1.1109219894 -0.1136827679 N -1.6231733981 -1.0153896160 0.1210375640 C -0.2336843758 -0.8372260860 0.0696875551 C 1.7708494302 0.4792901623 -0.2038729293 C -4.9790310302 0.1580098352 0.0675823044 C 2.5662565044 -0.6620698295 0.0043546805 C 0.3878030569 0.3902572724 -0.1757750182 C 0.5521057387 -1.9621239457 0.2723719424 C 1.9387284925 -1.8729904224 0.2363157852 C -6.0709213578 -0.5751210940 0.8161968654 C -5.3279458813 0.3803643254 -1.3903660131 C -2.6010727109 -0.0824435978 0.0448851356 C 1.7715403539 2.8631875390 -0.5236817331 C 4.7556946311 -1.5917000788 0.1400194861 C 1.3291644746 3.3843349681 0.8277852656 C 6.1852271565 -1.1182421839 0.0416640370 H -4.7889923444 1.1161126480 0.5560129012 H -0.2077710042 1.2708773270 -0.3461771439 H 0.0909980986 -2.9232024409 0.4634954470 H 2.5128059927 -2.7745726391 0.3996135492 H -1.9231536349 -1.9685945585 0.2715345520 H -6.2870566033 -1.5438897640 0.3634862262 H -6.9850743786 0.0172213663 0.7892959754 H -5.8065471967 -0.7299150320 1.8622700729 H -6.2233018591 0.9983389186 -1.4589585951 H -4.5324974899 0.8933144314 -1.9303183643 H -5.5352644948 -0.5655907325 -1.8928289623 H 0.9308749869 2.8004058454 -1.2205913105 H 2.4962898213 3.5476227952 -0.9638528346 H 4.5507531917 -2.3502374046 -0.6229505028 H 4.5725340122 -2.0486488990 1.1183573755 H 0.5851139511 2.7468084113 1.3046957561 H 2.1774566863 3.4883040703 1.5043033183 H 0.8826540740 4.3705185985 0.6982438207 H 6.8547563217 -1.9672774825 0.1765267164 H 6.3957823060 -0.6787547141 -0.9334058544 H 6.4182610107 -0.3839240715 0.8126647617 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction diethofencarb CONF11 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF11/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 diethofencarb CONF11 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point diethofencarb CONF11 water 0 1