%chk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization benzobicyclon CONF23 water 0 1 Cl 0.5039021649 -3.0231072189 -1.6982164514 S -3.5068915314 0.5436833544 0.3448945162 S 4.0217784918 -1.0545201848 1.8198823826 O 0.1018857334 1.8873135414 -3.0267140149 O -1.4623921021 -1.0230449562 -2.2238803717 O 4.9118628977 -2.0297286339 1.1921600285 O 4.5577380655 0.2501017103 2.2046410344 C -3.2385543114 2.8916127950 -0.9472296009 C -1.4844214934 3.5606152917 -2.3507463723 C -3.0047223757 3.4151157405 -2.3570069460 C -2.4066555520 3.8669954234 -0.0877618498 C -1.1972499697 4.2186823748 -0.9744828851 C -2.6330448352 1.5198158379 -0.8050254578 C -0.8805709934 2.1865594728 -2.3633880951 C -1.5151751023 1.1931815697 -1.4889329721 C -0.9124357148 -0.1779428934 -1.5566141892 C 0.3589825766 -0.4214681665 -0.8188099594 C -2.3334950661 -0.6023094217 1.0157127719 C 1.0238775131 -1.6538409567 -0.7944170520 C 0.8948840470 0.6218158871 -0.0627683557 C -1.4133711831 -0.1499231969 1.9566789555 C -2.3948405111 -1.9500133024 0.6772675239 C 2.1582326897 -1.8357232789 -0.0170740006 C 2.0233907051 0.4622071068 0.7166366414 C 2.6325548071 -0.7798925279 0.7402772116 C -0.5225458632 -1.0456819889 2.5270049308 C -1.5039861713 -2.8407066884 1.2573237121 C -0.5634097581 -2.3881820430 2.1736773762 C 3.2789770540 -1.8080120367 3.2413101635 H -4.2903053322 2.8782908861 -0.6560845118 H -1.0871238355 4.1393090049 -3.1841487819 H -3.3790720214 2.7483372007 -3.1355185305 H -3.4831523444 4.3877078466 -2.4840056688 H -2.1225363458 3.4360752523 0.8728254111 H -3.0080929302 4.7524219898 0.1200910877 H -1.1097432977 5.2967394555 -1.1053045513 H -0.2535925741 3.8760922918 -0.5472482993 H 0.3977576084 1.5824614507 -0.0459914542 H -1.3836700315 0.8975563109 2.2290523971 H -3.1231614136 -2.2994722346 -0.0425930001 H 2.6487230974 -2.8002107404 -0.0054996981 H 2.3954872634 1.2904625886 1.3024467930 H 0.2051714798 -0.6933013807 3.2462605165 H -1.5402787803 -3.8869706541 0.9855420552 H 0.1381891751 -3.0833263159 2.6164756177 H 2.5453739968 -1.1306378346 3.6739922082 H 2.8064069791 -2.7452974699 2.9540149507 H 4.0750558894 -2.0012728230 3.9615020369 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction benzobicyclon CONF23 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water/CONF23/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 benzobicyclon CONF23 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point benzobicyclon CONF23 water 0 1