%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Tetraniliprole CONF2 water 0 1 Cl 0.3750512634 -1.8708383573 1.7466012374 F -4.5961690951 -2.0737796211 0.6878531708 F -5.9777481278 -1.0716846300 -0.6371881733 F -4.0177064440 -1.6078166538 -1.3337187620 O 2.2323883554 3.7641608347 -0.7198617242 O -1.2198137858 0.1138007189 -1.1107207706 N 0.9649955830 1.1378333682 1.2723388219 N 2.5393978731 1.6592898473 -1.4294721415 N -0.1412576541 1.0938548280 2.0051166934 N -3.2170237067 1.5971099728 1.1955269682 N 3.2257056314 0.8927712695 1.6051623588 N -3.4213606665 0.3120446039 1.2295254231 N -3.7929839125 2.2016168143 0.1961078604 N -0.2297426971 1.4264311235 -2.6412202337 N -4.4275517162 1.2948955398 -0.4666391403 N 1.8069989114 -5.0260742820 -1.0968189169 C 0.9443455462 2.1693493242 0.3789126076 C -0.8954304157 2.0809831084 1.5731121162 C 2.3481278196 0.2706408838 -1.4674775642 C -0.2527237242 2.8083943570 0.5599745868 C -2.2791832196 2.2723176710 2.0851631340 C 1.9688766913 2.5789902216 -0.6124074230 C 3.4989512673 -0.5339165962 -1.4297652008 C 1.0719223874 -0.3004975531 -1.5543115851 C 2.0528985936 0.2930731713 1.5727062688 C 3.3438724602 -1.9071448492 -1.3737875060 C 0.9440507600 -1.6787505651 -1.4689045968 C 2.0735296189 -2.4765213084 -1.3667524325 C 4.8705313976 0.0671793380 -1.4500642988 C -0.2162593728 0.4520392398 -1.7334663540 C 1.8936751709 -1.0709298024 1.8137582846 C 3.0290275573 -1.8156509884 2.0881722600 C -4.1823422273 0.1547717343 0.1777981276 C 4.3096839608 0.1722882777 1.8556841536 C 4.2607998984 -1.1865188869 2.1105267306 C 1.9261837780 -3.8852029801 -1.2226970722 C -4.6993113495 -1.1632128753 -0.2754587125 C -1.4152332142 2.2134465904 -2.8916823685 H -0.6304411336 3.6546910999 0.0099139858 H -2.5579852995 3.3225203859 2.1075768015 H -2.4069411297 1.8549016262 3.0808024589 H 3.3147977248 2.0231476893 -1.9720740093 H 4.2187804836 -2.5405252273 -1.3087853073 H -0.0358955965 -2.1346982110 -1.4971520791 H 5.0994447818 0.4814375475 -2.4353317238 H 4.9856012317 0.8767325124 -0.7306074272 H 5.6230754585 -0.6867570646 -1.2291644857 H 2.9475874453 -2.8782898968 2.2717829668 H 0.6071985350 1.6438126087 -3.1579238162 H 5.2515578094 0.7049532818 1.8637282603 H 5.1632519478 -1.7424480375 2.3194564023 H -2.2294760833 1.6040222616 -3.2834487818 H -1.1709137035 2.9719195891 -3.6287534196 H -1.7631144887 2.7140872490 -1.9880680711 --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 Tetraniliprole CONF2 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 Tetraniliprole CONF2 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 Tetraniliprole CONF2 water 0 1