AnalyticalFreq end Basis Core Small Type TZP end NumericalQuality Good QTAIM Enabled Yes End Relativistic Scalar ZORA SOLVATION Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP Radii H=1.30 O=1.72 W=1.992 SubEnd end ScanFreq -1000 0 XC GGA PBE end atoms 1 W 0.231711 1.237263 2.781556 2 O 1.440688 -0.109005 2.635871 3 O -0.659342 1.418290 1.210538 4 O 1.098719 2.784247 3.168100 5 O -0.945419 0.851998 4.108041 end charge -2 geometry end