%chk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization isoprothiolane CONF3 water 0 1 S -2.6779945451 -1.1649433005 -0.1027968522 S -2.0341926835 1.6719316523 0.2246765381 O 0.6402446819 1.9174657722 -0.0292359425 O 1.5948839577 -1.8394353699 -0.2093557301 O 1.9420727180 0.5020259347 1.1094202000 O -0.4843044342 -2.6049950397 0.0855594012 C -0.0987846189 -0.2785086414 0.1738250649 C -1.4315716973 0.0384962858 0.1016421850 C -4.0362175366 0.0079253935 -0.3787367475 C -3.7712569228 1.2173496437 0.4748341976 C 1.4882939835 3.0593131897 0.2581047845 C 2.1398413261 -3.1769035727 -0.3273303955 C 0.9398141775 0.7309454191 0.4696209454 C 0.3053174586 -1.6829284947 0.0309341365 C 2.5752245903 3.1508187681 -0.7931060181 C 0.5907172050 4.2771354700 0.2719253448 C 3.4338252457 -3.0317244190 -1.0968957929 C 2.3505162999 -3.7788313175 1.0475842046 H -4.9612576132 -0.4914878516 -0.0910372214 H -4.0888300270 0.2625885857 -1.4370794905 H -4.3790192184 2.0681467070 0.1678668495 H -3.9493624026 1.0182064534 1.5312400398 H 1.9336525379 2.9264709183 1.2456855785 H 1.4438876846 -3.7911872005 -0.9024526750 H 3.2128923829 4.0086588552 -0.5790451716 H 3.2095891210 2.2643499904 -0.8066269264 H 2.1494157944 3.2897118542 -1.7880017861 H 1.1947156524 5.1613357842 0.4754864788 H -0.1691077124 4.2082615617 1.0501518390 H 0.0955838578 4.4252942541 -0.6887581105 H 3.2685535766 -2.5941454285 -2.0815594199 H 4.1545731627 -2.4153319915 -0.5576071781 H 3.8788388397 -4.0156303019 -1.2425080738 H 3.0355974458 -3.1714403804 1.6407479590 H 2.7886851268 -4.7716437758 0.9426475996 H 1.4182756791 -3.8903626683 1.6001732684 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction isoprothiolane CONF3 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CONF3/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 isoprothiolane CONF3 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point isoprothiolane CONF3 water 0 1