%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Flucythrinate CONF90 water 0 1 F -3.4840755206 -2.9820430382 1.8695214796 F -4.7234841550 -1.5354105574 0.8545131950 O 3.3567677705 0.3170592906 0.6946672224 O 3.4365416448 0.0806827254 -1.5261806706 O -2.7427473587 -1.8793047625 0.0797366991 O -1.4492538966 1.6433102471 0.6095489913 N 3.9522920654 2.6872189595 2.9108179086 C 2.9295059680 -1.8388193464 -0.1350311120 C 3.5131081742 -2.8294072238 -1.1525949700 C 1.4148969405 -1.8506063050 -0.0539966945 C 5.0375462005 -2.8081600023 -1.1055887906 C 3.0000262820 -4.2361939751 -0.8701102713 C 3.2935812043 -0.4056610137 -0.4353936465 C 0.7741990342 -2.0537931790 1.1592369752 C 0.6314650669 -1.6330828369 -1.1861477542 C 3.3910795099 1.7292439925 0.5456168542 C -0.6120950691 -2.0655545039 1.2592010901 C -0.7484606095 -1.6401444745 -1.1064151333 C -1.3705915707 -1.8585356923 0.1164933137 C 2.0655805469 2.2838126034 0.0739288877 C 0.8820746887 1.7200791411 0.5306027434 C 2.0434681003 3.3547074096 -0.8069736195 C -0.3306000023 2.2323937775 0.0942947409 C 3.7073645826 2.2480627743 1.8763637360 C 0.8225547240 3.8733744780 -1.2127057852 C -0.3695464265 3.3229699431 -0.7673484127 C -3.4621927799 -1.7851473939 1.2323972290 C -2.6153668623 1.5893279684 -0.1127257192 C -2.6369271053 1.2787765488 -1.4669320469 C -3.7949913982 1.7881804625 0.5893255229 C -3.8590157448 1.1714583083 -2.1147776082 C -5.0100255621 1.6678533798 -0.0700187258 C -5.0480448157 1.3639316231 -1.4235838131 H 3.3223626738 -2.0917469615 0.8542528328 H 3.1891343356 -2.5390698473 -2.1564970441 H 5.3993815372 -3.0969111625 -0.1162764329 H 5.4542573499 -1.8275140696 -1.3381890590 H 5.4520082406 -3.5137890854 -1.8265969245 H 1.9176743208 -4.3126568562 -0.9747620437 H 3.4463728040 -4.9493486462 -1.5642220142 H 3.2609411552 -4.5532457860 0.1424418708 H 1.3604714952 -2.2192765851 2.0544621318 H 1.0926024690 -1.4602372243 -2.1504067775 H 4.1951418072 2.0434737505 -0.1282348731 H -1.0586123654 -2.2522803448 2.2261659476 H -1.3480887552 -1.4812811439 -1.9932296430 H 0.8833331406 0.8862461965 1.2225584664 H 2.9695653697 3.7813649728 -1.1699132422 H 0.7953001399 4.7171833037 -1.8889081894 H -1.3114684387 3.7448814588 -1.0923066864 H -3.1121827478 -1.0151160342 1.9244315544 H -1.7181400821 1.1147868058 -2.0151945660 H -3.7606563265 2.0264622051 1.6449075517 H -3.8775604856 0.9292319820 -3.1692982367 H -5.9292321898 1.8196516873 0.4802251030 H -5.9961352924 1.2748370221 -1.9368416338 --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 CONF90 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 CONF90 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 CONF90 water 0 1