Basis Core Large Type TZP end Geometry Frequencies end End NumericalQuality Good 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 Mo=1.992 SubEnd end XC Hybrid PBE0 end atoms 1 Mo 1.362877 -1.946937 -1.085992 2 Mo 2.145666 2.199557 -0.615102 3 Mo 3.418108 -0.396001 0.886470 4 Mo -0.368233 0.214596 1.794588 5 Mo -2.212516 -1.609232 -1.171855 6 Mo -1.116520 1.647249 -1.189365 7 Mo -3.725262 -0.020218 1.363139 8 O 0.258676 -1.305231 1.132834 9 O 0.162178 1.574248 0.634538 10 O 2.168643 0.003990 -0.641214 11 O 0.617196 2.020250 -1.882821 12 O 2.883617 -2.101528 0.267763 13 O -0.351736 -1.150492 -1.622459 14 O 5.112380 -0.447033 0.532009 15 O -1.977021 -3.228841 -0.598249 16 O -1.991402 1.096962 -2.602682 17 O -2.145512 0.103369 2.536384 18 O -4.325915 1.544971 0.887646 19 O 1.852102 3.802471 0.020249 20 O 2.158351 -2.144381 -2.622011 21 O -4.900584 -0.626573 2.503914 22 O -1.881033 0.195696 -0.004756 23 O -3.868235 -1.282307 -0.056536 24 O 0.854039 -3.567792 -0.687961 25 O 3.431730 2.437829 -1.766350 26 O 0.647927 0.478513 3.203692 27 O 3.132373 1.518838 0.966647 28 O -1.847511 3.168461 -0.784403 29 O -2.962989 -1.776897 -2.733023 30 O 3.163355 -0.632167 2.766984 31 H 2.298908 -0.294001 3.103518 end charge -3