%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Thiosultap-sodium CONF12 water 0 1 S -1.5930029398 1.9596797181 -0.4620970763 S 0.7937340837 -1.9181468615 -1.1892861220 S 0.3998270042 2.3325994241 -0.0604967210 S 2.1105718483 -1.4493514128 0.3506504622 O 0.6513937215 1.9088313461 1.4396757238 O 3.0826064368 -0.4601370804 -0.3977420985 O 1.2425366875 1.5101657390 -0.9231448826 O 0.5125435099 3.7684515493 -0.0832251268 O 1.4046071504 -0.7509521445 1.4208877943 O 2.9090212399 -2.5939199023 0.7062263554 N -2.7745771313 -1.1980900687 0.7268066092 C -1.5066475730 -0.8237167130 0.1224898632 C -1.5773482120 0.2212177054 -1.0019990974 C -0.8054651557 -2.1102540186 -0.3365601683 C -3.8105120379 -1.6171032030 -0.1970920274 C -3.2952148215 -0.1967698429 1.6386607460 H -0.9135635403 -0.4269221021 0.9422417837 H -0.7758139635 0.1203683021 -1.7322121345 H -2.5033184978 0.1339465612 -1.5752367680 H -0.6903454685 -2.7979208904 0.4986098836 H -1.3852740235 -2.6347621905 -1.0998339054 H -4.2577360247 -0.7937595202 -0.7704274047 H -4.6188772383 -2.0879213625 0.3637454270 H -3.4460491840 -2.3581779829 -0.9078310390 H -2.5176858397 0.1361579284 2.3261176816 H -4.0983213693 -0.6324907515 2.2352141775 H -3.7096420916 0.6895027232 1.1404985302 H 0.9110105848 0.9592447499 1.5394784889 H 2.6201127287 0.3733940033 -0.6597043763 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Thiosultap-sodium CONF12 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=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 Thiosultap-sodium CONF12 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Thiosultap-sodium CONF12 water 0 1