%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bixlozone CONF22 water 0 1 Cl -1.8752188020 2.9218309535 0.7504241812 Cl -4.5730549283 -1.6542595035 0.0676856685 O 2.2179990817 -0.2011632931 1.4922565202 O 2.2778306818 0.5876645015 -1.8600666250 N 1.8465092034 0.5374643588 0.3746999604 C 3.5768909847 -0.8233230143 -0.3124891498 C 3.5576717480 -0.6120979515 1.1975180977 C 2.5071827408 0.1698708494 -0.7346075523 C 4.9211137389 -0.4927208525 -0.9388505065 C 3.1256404906 -2.2307439668 -0.7068502255 C 0.6569943956 1.3186408479 0.4962001819 C -0.6342954461 0.5407847860 0.4057375414 C -1.8538065755 1.2060074784 0.5060194189 C -0.6774962104 -0.8334248138 0.2054992393 C -3.0698333454 0.5513233734 0.4077824333 C -1.8775378093 -1.5195495119 0.1022913242 C -3.0655816219 -0.8180676044 0.2034437251 H 3.7597559336 -1.5113685611 1.7771424558 H 4.2563334350 0.1776367484 1.4952743705 H 5.6877139324 -1.1698096011 -0.5601495984 H 4.8856539484 -0.6073870947 -2.0221747280 H 5.2331600839 0.5276520171 -0.7131109677 H 2.1894355424 -2.5162212891 -0.2251769470 H 2.9894196720 -2.3092991295 -1.7857241304 H 3.8850425230 -2.9556628307 -0.4114453133 H 0.6950985597 2.0681667864 -0.2964011012 H 0.7078946111 1.8688388341 1.4379100610 H 0.2384267920 -1.4013916331 0.1203031954 H -3.9978399097 1.1005345156 0.4862019112 H -1.8764343119 -2.5889545332 -0.0557517715 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read output=wfx Wavefunction bixlozone CONF22 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read td=(singlets,nstates=10) Electronic spectrum bixlozone CONF22 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read Single Point bixlozone CONF22 water 0 1