%nprocshared=4 %mem=8GB %chk=hfip_4_opt #p gfinput gfprint scf(maxcyc=400,xqc) nosymm mn15/genecp scrf(smd,solvent=generic,read) opt freq=noraman HFIP in HFIP 0 1 C -0.0040864297 -0.6874315462 -0.4333629258 H -0.0717406460 -0.8096288703 -1.5288796475 C -1.2813852054 0.0717558756 0.0323108003 C 1.2678770784 0.1405921982 -0.1573698055 F -1.8596248488 -0.5608191836 1.0537786964 F -2.1848667954 0.1059214295 -0.9587648300 F -1.0639412974 1.3277635647 0.4032959210 F 1.2605601098 1.2778735452 -0.8604621823 F 2.3491692264 -0.5385397741 -0.5320051699 F 1.4079556189 0.4537241410 1.1242009457 O 0.1634965623 -1.8900406168 0.2343195816 H -0.6033780488 -2.4679798420 0.1277256943 H C O F 0 6-31+G(d,p) **** Eps=16.7 EpsInf=1.625625 HBondAcidity=1.96 HBondBasicity=0.00 SurfaceTensionAtInterface=23.23 CarbonAromaticity=0.00 ElectronegativeHalogenicity=0.60