%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization CONF106 water 0 1 O 2.8508365878 1.5483799525 0.4835767774 O 3.5118989730 -1.0374827254 -0.0991788067 O -2.6493995031 1.8695921798 0.4189166052 N 1.4032309894 -1.8733292882 -0.4850733178 C 3.4468781173 -0.1289109528 -1.2050058415 C 3.6470860482 1.2791277345 -0.6573817585 C 4.5270845518 -0.4778025515 -2.2048151302 C 1.4999407158 1.6119490571 0.3810111776 C 0.7919157145 1.4833335476 1.5739847469 C 0.8059618406 1.8107420138 -0.8088560396 C -1.2748450870 1.7532629294 0.3925275984 C 2.3741408119 -1.5943119065 0.3593782162 C -0.5908121574 1.5515156752 1.5804605762 C -0.5801682014 1.8799100133 -0.7984193467 C -3.4039005995 0.8710212813 -0.1341837601 C 2.3103884880 -1.8809280539 1.7241815302 C -2.9201998778 -0.4119473518 -0.3598003396 C -4.7208490855 1.1925001764 -0.4441784686 C 1.1584365211 -2.4678825759 2.2053650587 C 0.2949504353 -2.4334669519 -0.0036587181 C 0.1153795219 -2.7493916833 1.3277476997 C -3.7655006382 -1.3690301610 -0.9067610665 C -5.5524804042 0.2243816713 -0.9846910648 C -5.0802616396 -1.0603931864 -1.2240855579 H 2.4742704708 -0.2167041554 -1.6899310706 H 4.6753622086 1.4032611423 -0.3141882188 H 3.4818789078 2.0095956903 -1.4554926185 H 5.5218696886 -0.4235109589 -1.7605523490 H 4.3778994674 -1.4821894142 -2.6002578690 H 4.4948450133 0.2159435621 -3.0448266925 H 1.3289911071 1.3257436278 2.5006603281 H 1.3210780911 1.9186774879 -1.7536475069 H -1.1328532864 1.4495378578 2.5119527508 H -1.1123998817 2.0360656200 -1.7283875588 H 3.1356237198 -1.6348207536 2.3783490393 H -1.9003660488 -0.6764945468 -0.1117204411 H -5.0877878704 2.1947461660 -0.2616848813 H 1.0674479919 -2.6955627066 3.2591786776 H -0.4819677272 -2.6487126464 -0.7283372438 H -0.8054840835 -3.2024140650 1.6658147180 H -3.3837079192 -2.3667218472 -1.0821652299 H -6.5755225673 0.4814310778 -1.2265642693 H -5.7307305874 -1.8109882127 -1.6524145187 --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 CONF106 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 CONF106 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 CONF106 water 0 1