%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Cyfluthrin_beta CONF28 octanol 0 1 Cl -2.3823263821 -0.6818631059 1.5391191086 Cl -4.4200907726 -1.1137182518 -0.4548054423 F 3.4943541082 -3.0881102509 -0.6727380454 O 1.0728896829 2.5853116099 0.1431818052 O 1.2935927300 2.4366157753 -2.0712682958 O 1.4792099217 -2.4172515812 0.9923669622 N 3.0531959320 3.0024557990 2.7454505508 C -1.8148857323 3.4256821841 -0.3199145881 C -1.7502392754 1.9447026352 -0.0905436410 C -0.8867262848 2.5860620408 -1.1720748501 C -1.2905102535 4.3372234090 0.7653068725 C -2.9938531127 4.0214048248 -1.0531553416 C -2.8121031533 1.0234235486 -0.5102579411 C 0.5831278209 2.5385307406 -1.1038459402 C -3.1434270229 -0.1037114154 0.1089362965 C 2.4615340913 2.3245516765 0.2935495376 C 2.7751314956 0.8663421674 0.0617491827 C 2.7755635531 2.7117386401 1.6699718429 C 1.9836916214 -0.1074362330 0.6614098841 C 3.8172051278 0.5001636512 -0.7754773577 C 2.2305754060 -1.4425878629 0.4085629319 C 4.0820543933 -0.8397158570 -1.0183613655 C 3.2788771262 -1.7937605943 -0.4327498848 C 0.3923939828 -2.9048899005 0.3140704996 C -0.2421667926 -3.9958657233 0.8948727169 C -0.0825892315 -2.3569686375 -0.8698294483 C -1.3568068255 -4.5426878088 0.2804266854 C -1.2034037368 -2.9166163144 -1.4702952280 C -1.8444702773 -4.0079452403 -0.9053541082 H -1.2157192567 1.6561983106 0.8064220042 H -1.2293965304 2.4362788237 -2.1895915165 H -0.8025464190 5.2146307576 0.3369465605 H -2.1273604017 4.6918133351 1.3697651984 H -0.5895223977 3.8541508002 1.4411473869 H -3.3171488348 3.4262751088 -1.9066077422 H -3.8454942506 4.1332677417 -0.3797338431 H -2.7375262518 5.0130475905 -1.4300779654 H -3.3718485622 1.2682481090 -1.4051874665 H 3.0623958567 2.9530323337 -0.3714980479 H 1.1656888359 0.1560636366 1.3219183120 H 4.4277644273 1.2585484861 -1.2481892042 H 4.8919939939 -1.1381197220 -1.6709197026 H 0.1387556494 -4.4126157299 1.8190438480 H 0.3949077061 -1.5017504169 -1.3306363207 H -1.8463871899 -5.3947574169 0.7344149197 H -1.5741763459 -2.4858906460 -2.3915468199 H -2.7167205333 -4.4361377563 -1.3812166379 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction Cyfluthrin_beta CONF28 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Cyfluthrin_beta CONF28 octanol 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Cyfluthrin_beta CONF28 octanol 0 1