%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Flucythrinate CONF57 water 0 1 F -4.3934857314 -1.0427807788 -1.8215226056 F -3.1779751653 -2.3890944755 -2.9911550899 O 2.8449986412 0.5199507732 0.9141724382 O 3.8203464734 -0.2677094020 -0.9376175482 O -2.6752511047 -1.9513597766 -0.8672144381 O -2.1117675070 1.3593597034 -0.3221402027 N 2.6035645111 3.5278218587 2.2843865561 C 2.8021650867 -1.8123261627 0.6232644081 C 3.6673065022 -2.9784665422 0.1289331809 C 1.3459358451 -1.8865223536 0.1994896752 C 5.0968428500 -2.8476267289 0.6446395907 C 3.0694820103 -4.3041730140 0.5839836596 C 3.2565714927 -0.4713906561 0.1051118914 C 0.3306887855 -1.8792081038 1.1499155806 C 0.9924672397 -1.9114660785 -1.1453135768 C 2.7393059860 1.8123383986 0.3201121633 C -1.0016615114 -1.8957602739 0.7728112369 C -0.3369397143 -1.9379035247 -1.5421577321 C -1.3311948785 -1.9191729558 -0.5743063116 C 1.5094058290 1.8791844854 -0.5527601378 C 0.2657316262 1.6162628538 0.0133150940 C 1.6334875123 2.1316388364 -1.9103671894 C -0.8613170186 1.6374297187 -0.7934971100 C 2.6574891693 2.7560728845 1.4335300391 C 0.4968855247 2.1308267745 -2.7078278684 C -0.7499726381 1.8907654616 -2.1562204483 C -3.1241257295 -1.4249492131 -2.0401998365 C -2.4871861920 1.7270075081 0.9444397198 C -3.3060200554 0.8459553056 1.6361547027 C -2.1333308264 2.9519086160 1.4973452740 C -3.7680477263 1.1925553987 2.8978259410 C -2.5948347969 3.2795490703 2.7642082106 C -3.4097436128 2.4049812297 3.4707777211 H 2.8361078416 -1.7925930453 1.7170914285 H 3.6854964009 -2.9663991109 -0.9650369365 H 5.5846680690 -1.9307031075 0.3127914506 H 5.7063864803 -3.6816480344 0.2946530413 H 5.1187773331 -2.8603428493 1.7366863421 H 2.9939086015 -4.3476457816 1.6730741369 H 2.0737904350 -4.4737454312 0.1736061027 H 3.7000477320 -5.1346414463 0.2641126211 H 0.5805091995 -1.8528521133 2.2030968354 H 1.7562574804 -1.9196163552 -1.9130218805 H 3.6354235313 2.0690110901 -0.2531348986 H -1.7824592838 -1.8858081679 1.5223704992 H -0.5662111197 -1.9844489772 -2.5985264722 H 0.1820005618 1.3995747362 1.0719154393 H 2.6064005221 2.3272472459 -2.3418703106 H 0.5818821410 2.3251001633 -3.7683686461 H -1.6373579556 1.8990504776 -2.7762163758 H -2.5358513512 -0.5858576399 -2.4173340419 H -3.5881001401 -0.0969822838 1.1856657595 H -1.5094606265 3.6495784643 0.9533004377 H -4.4080781105 0.5047635099 3.4345186518 H -2.3171271843 4.2318699996 3.1964060865 H -3.7662287114 2.6687868138 4.4573369602 --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 Flucythrinate CONF57 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 Flucythrinate CONF57 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 Flucythrinate CONF57 water 0 1