%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization triafamone CONF8 water 0 1 S 0.2722148558 1.7072105002 0.5074383565 F 3.2957736263 0.7852614675 -1.5197521888 F 1.0997004598 4.0282286359 1.1828450609 F 2.6814529727 2.5816120003 0.7773686621 O 0.4206652089 1.1811947339 1.8502424899 O -0.9824537426 2.2592086825 0.0371598020 O 0.0062242471 -2.0791180005 2.4030509426 O -4.0734456861 0.2469126973 0.5750837836 O -2.1530507132 -2.2198053012 -2.6565139532 N 0.7484631657 0.5496174747 -0.5564210275 N -1.0323476024 -1.9032960343 -0.7648250937 N -2.0326680438 -0.6881227794 0.9896394047 N -3.1718289242 -0.9568909251 -1.0549346513 C 1.7643374327 -0.3586403165 -0.1734074019 C 1.5095896356 -1.4111177309 0.7099422300 C 3.0472575204 -0.2259624467 -0.6846769637 C 0.3998025228 0.7167439140 -1.9748364027 C 1.5041041056 3.0586814332 0.3487985751 C 2.5406001925 -2.2649701295 1.0880480303 C 0.1639880931 -1.6300453596 1.2936462126 C 4.0660088565 -1.0948248737 -0.3557868182 C 3.8053670386 -2.1163720731 0.5437687515 C -1.0464898756 -1.3688561673 0.4336348450 C -3.0585710604 -0.4801207751 0.1783762662 C -2.1464657490 -1.6733207292 -1.4654978516 C -4.0359896744 0.8421204184 1.8753770429 C -3.2950078405 -2.0405479168 -3.4960506148 H 0.8773176990 1.5846171958 -2.4273597637 H -0.6771993323 0.8019280389 -2.0897845604 H 0.7235172102 -0.1745606938 -2.5042074529 H 1.5757626962 3.4272110344 -0.6756189861 H 2.3452105473 -3.0693350976 1.7837053425 H 5.0504523452 -0.9597248083 -0.7840818623 H 4.5965989266 -2.7989758312 0.8200182853 H -3.1886415898 1.5183401224 1.9767842557 H -3.9984571558 0.0867136353 2.6584304530 H -4.9602470160 1.4054741436 1.9628783166 H -4.1926901683 -2.4559984961 -3.0403397378 H -3.0714089925 -2.5822818565 -4.4102314237 H -3.4557479193 -0.9888922362 -3.7285228830 --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 triafamone CONF8 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 triafamone CONF8 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 triafamone CONF8 water 0 1