%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pyridalyl CONF14 water 0 1 Cl -2.4747027683 2.1475431299 -3.1903090806 Cl -0.0499509643 2.7247800607 1.5836536487 Cl 5.4274628334 1.1968245839 -0.0049823244 Cl 3.7816654810 -0.4179656751 1.7193981450 F 0.4686608928 -4.0710072543 -0.5642292875 F 1.1617779830 -3.8549902458 1.4640902791 F -0.6048085172 -5.0035846968 1.0442780265 O -2.0332885275 3.4008932672 -0.6021570908 O -3.1642971375 0.5802023238 1.1112645793 O 1.2380776162 -0.8833030818 -1.7731420715 N -2.4917864935 -1.2798201204 -0.0470820008 C -4.2440417123 2.4630983604 0.1034453236 C -3.0553592171 3.3573105315 0.4049080307 C -3.9733582547 0.9742761826 0.0017084681 C -1.2399231249 2.3271623842 -0.8091251923 C -1.3043571824 1.6429799586 -2.0267177424 C -0.2731226673 1.8894141256 0.0886898709 C -2.3970367580 -0.5029499827 1.0127918821 C 0.4718577419 0.1661554340 -1.3999701557 C -0.4697973175 0.5894207584 -2.3342829750 C 0.5688192174 0.8190849955 -0.1798303458 C -1.5180099639 -0.7549326688 2.0736324301 C -0.7702683226 -2.6653942594 0.8501085283 C -0.7000233290 -1.8543841864 1.9853581633 C -1.6837391544 -2.3301809011 -0.1309305704 C 0.0638641484 -3.8904831515 0.7017372337 C 2.3034738152 -1.2943605732 -0.9340320654 C 3.4227812844 -0.3033646287 -0.9474129506 C 4.1106153981 0.0981973799 0.1099415472 H -4.9619221121 2.6535179578 0.9059845866 H -4.7325102407 2.7715657693 -0.8232643077 H -2.6302596188 3.1088093449 1.3770101067 H -3.4063996692 4.3863555945 0.4680836877 H -3.4830071260 0.7215862402 -0.9355329064 H -4.9164827053 0.4221564542 0.0229624270 H -0.5504921215 0.0845039702 -3.2879324422 H 1.2795250247 0.5290017528 0.5794768095 H -1.4791955239 -0.0931428172 2.9275395651 H -0.0093129072 -2.0684807286 2.7898079578 H -1.7914687082 -2.9314326004 -1.0261227498 H 2.6571085695 -2.2313921471 -1.3658245075 H 1.9514890479 -1.5151884743 0.0756171709 H 3.7179051140 0.0806503150 -1.9173722839 --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 Pyridalyl CONF14 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 Pyridalyl CONF14 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 Pyridalyl CONF14 water 0 1