%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/water/CONF25/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization benalaxyl CONF25 water 0 1 O 1.9615015313 1.4753350691 -1.0959276427 O 1.7923885754 0.8339134095 1.6859529814 O 3.9774500445 0.7067462139 -0.5323009639 N 0.8159188017 -0.6071201970 0.2708253152 C 2.0833422161 -0.7859116183 -0.4354387395 C -0.2554378131 -1.4926642751 -0.0484649382 C -0.9931916033 -1.2709111124 -1.2207344616 C -0.5352455652 -2.5761658458 0.7922487666 C 0.7811289981 0.2438315020 1.3232356837 C -0.5593354423 0.5190124699 1.9727204316 C 2.9958817670 -1.8088220202 0.2180467434 C 2.7869049578 0.5469698119 -0.6546746338 C -2.0177431056 -2.1544264289 -1.5350881752 C -1.5793590992 -3.4318987522 0.4438801420 C -1.4249457256 1.3351511579 1.0460576999 C -0.7210744454 -0.1059100076 -2.1214033081 C 0.2074738840 -2.8553791806 2.0674448952 C -2.3127557284 -3.2285957473 -0.7098139458 C -0.9957179029 2.5877296197 0.6098615269 C -2.6415914884 0.8438429834 0.5868287462 C -1.7662173261 3.3291799922 -0.2730869453 C -3.4150778319 1.5850508918 -0.2963422054 C -2.9779658639 2.8277151615 -0.7318828852 C 2.4729907665 2.7945823694 -1.2647755339 H 1.8315351677 -1.1528443938 -1.4355690251 H -0.3601032375 1.0685076328 2.8931075494 H -1.0752112319 -0.3985867440 2.2535048429 H 3.3055946542 -1.5057469147 1.2169296432 H 2.4858253338 -2.7687178918 0.2891116656 H 3.8874777055 -1.9648714605 -0.3867964292 H -2.6017488087 -1.9882476633 -2.4317064565 H -1.8098715089 -4.2702017841 1.0902245822 H 0.1753626402 -0.2603594905 -2.7261339934 H -1.5509911229 0.0394332897 -2.8110311199 H -0.5817241978 0.8170599628 -1.5627263470 H 1.0521845189 -2.1949990399 2.2426153392 H -0.4597068427 -2.7670603046 2.9266917470 H 0.5899814629 -3.8766287909 2.0703870044 H -3.1189752169 -3.9037528166 -0.9655601402 H -0.0511053952 2.9883281753 0.9590602402 H -2.9827872395 -0.1316481227 0.9120514715 H -1.4202797179 4.3001752816 -0.6032954789 H -4.3582724177 1.1870173566 -0.6474605921 H -3.5784268435 3.4046383653 -1.4231004731 H 1.6290748731 3.4046884767 -1.5738936113 H 3.2430075272 2.8328766614 -2.0350408608 H 2.8746107689 3.1865114245 -0.3303807831 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/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 benalaxyl CONF25 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/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 benalaxyl CONF25 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/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 benalaxyl CONF25 water 0 1