%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Cyphenothrin_RS CONF53 octanol 0 1 O -1.3278506635 2.9855742238 -1.0819442213 O -1.5680049267 -1.0594706968 0.1129929473 O -3.5279394498 -1.8891065666 -0.5420726042 O 3.2680990359 -0.2463921778 1.3633392189 N -0.5812316908 -2.4129285889 -2.8164378578 C -2.8314076790 1.6260702512 0.3115348244 C -3.0676721660 1.0539890126 1.6659649502 C -3.4979453509 0.2618322006 0.4371551330 C -1.4687272981 1.8206088920 -0.2768422639 C -1.1931502363 1.7123189340 -1.7127932122 C -1.9243688365 0.6179311369 2.5503651607 C -4.2170251725 1.6293046148 2.4616380580 C -2.8981540606 -0.9900068774 -0.0423194730 C 0.2056608767 1.3960172315 -2.1664390313 C -2.2785257266 1.3402418814 -2.6858424278 C -0.9285876677 -2.2772329743 -0.2262067026 C 0.3936664608 -2.3414407777 0.4974220572 C -0.7394764999 -2.3390435370 -1.6806876838 C 1.2340555103 -1.2330488800 0.5190245408 C 0.7422394100 -3.5108700147 1.1553514784 C 2.4256808592 -1.3054734706 1.2253565763 C 1.9462599201 -3.5715470701 1.8446538196 C 2.7893291699 -2.4762657807 1.8842451495 C 3.3194269304 0.7303545232 0.3997145850 C 3.7167575422 0.4290332051 -0.8962325267 C 3.0376534760 2.0342825416 0.7757354706 C 3.8477570411 1.4572468975 -1.8180918724 C 3.1791273473 3.0550630175 -0.1554675851 C 3.5844863322 2.7711651797 -1.4515169156 H -3.5327419206 2.3945483576 0.0016835123 H -4.5651230186 0.2632200254 0.2487096073 H -0.6299115749 1.6554597855 0.3985669629 H -1.0352683241 0.2845193593 2.0238966889 H -1.6262441994 1.4555442975 3.1841084947 H -2.2391290757 -0.1928864391 3.2095723684 H -3.8858284454 2.4984032079 3.0336160174 H -4.6084386455 0.8955169825 3.1688509366 H -5.0405471421 1.9485235422 1.8217002532 H 0.4578120480 1.9635417389 -3.0650950087 H 0.3074900788 0.3383299978 -2.4101985957 H 0.9386339453 1.6401694821 -1.3978804994 H -3.2725050233 1.6237256396 -2.3420791499 H -2.2769712997 0.2631444984 -2.8610644786 H -2.1073427120 1.8240181272 -3.6498554655 H -1.5402602857 -3.1379479445 0.0593880577 H 0.9536801949 -0.3201244590 0.0081048983 H 0.0788794296 -4.3662132509 1.1381104384 H 2.2269715844 -4.4805466561 2.3598531671 H 3.7243244723 -2.5177147884 2.4285074230 H 3.9355379611 -0.5934102869 -1.1796284143 H 2.7253854701 2.2497190687 1.7900196452 H 4.1638438068 1.2282738772 -2.8275801125 H 2.9670559565 4.0752324446 0.1373773939 H 3.6935448915 3.5689233808 -2.1743841351 --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 Cyphenothrin_RS CONF53 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 Cyphenothrin_RS CONF53 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 Cyphenothrin_RS CONF53 octanol 0 1