%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization CONF108 water 0 1 S 0.0957524538 1.5101006871 -3.7491414491 O 2.2549270212 1.3720246139 0.6645462449 O 1.8737762122 0.3373726499 2.6135282681 O -1.1589142726 -0.4120266483 -2.4728636389 O -1.8410152642 2.4286414940 -0.6008639972 C 2.5578663848 -2.2125122717 0.9371975056 C 2.5267417172 -1.4813682144 -0.3833060682 C 3.0501321707 -0.8030421627 0.8719203975 C 1.2559493172 -2.5387091714 1.6286487897 C 3.6059379933 -3.2860790393 1.0968196583 C 1.2625013173 -1.0552458483 -1.0100071876 C 2.3218619667 0.3367142180 1.4916024365 C 1.2040593648 -0.2094783555 -2.0432246542 C 2.3449998379 0.4963563998 -2.7026841033 C -0.0960776290 0.1404853625 -2.6496513233 C 1.8084548210 1.8274465818 -3.2219324635 C 1.4370732211 2.5028679556 1.0236167294 C 0.0409508074 2.2726977077 0.5687805169 C -0.8785995665 1.2702928118 1.0254363329 C -0.5981423190 2.9350551565 -0.4217679428 C -1.9984943249 1.4055849415 0.2785819758 C -3.2926199994 0.6711386989 0.2569714177 C -3.2186761263 -0.5507686393 1.1317031616 C -3.6169921434 -0.4969654242 2.4633839002 C -2.6939256629 -1.7413553228 0.6352935937 C -3.4936830848 -1.6107139559 3.2844844140 C -2.5711379841 -2.8565616665 1.4520673360 C -2.9698916425 -2.7933771552 2.7812278107 H 3.3094636675 -1.7336872988 -1.0920168974 H 4.1273815565 -0.6576287265 0.8929206031 H 0.8514776484 -3.4714151531 1.2314666046 H 1.4180834395 -2.6806782495 2.6981600484 H 0.4858747502 -1.7764167768 1.5157487774 H 3.2460116158 -4.2385983879 0.7044422272 H 4.5263678078 -3.0340768309 0.5687311880 H 3.8549851862 -3.4317847315 2.1492969823 H 0.3320994543 -1.4549541365 -0.6183390948 H 2.7180940717 -0.1001762622 -3.5397753353 H 3.1802388878 0.6642353621 -2.0236514290 H 2.3783080728 2.2067504750 -4.0671466378 H 1.7950351696 2.5854101641 -2.4387269490 H 1.4972330749 2.6918472666 2.0953810093 H 1.8755644392 3.3540455168 0.5058078136 H -0.7231912832 0.5456478651 1.8077162389 H -0.3111738207 3.7609304665 -1.0535379068 H -4.1009599388 1.3277842291 0.5926660823 H -3.5315319650 0.3868453834 -0.7714575220 H -4.0253594482 0.4238314636 2.8629910382 H -2.3742574938 -1.7965466555 -0.3981096643 H -3.8078315554 -1.5534243799 4.3186305630 H -2.1623730525 -3.7744696659 1.0495682258 H -2.8750464370 -3.6617012596 3.4199771463 --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 CONF108 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 CONF108 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 CONF108 water 0 1