TITLE 2Opt Symmetry NOSYM ATOMS cart Mo -2.051102000 -1.711103000 -6.138129000 O -1.798517000 -0.682807000 -4.619667000 O -3.308282000 -2.500857000 -7.502961000 O -2.913119000 0.719428000 -2.634499000 O -1.052302000 -0.913200000 -7.313362000 O -0.822856000 -3.231721000 -5.857699000 O -3.669394000 -0.284592000 -6.103054000 Mo -3.516323000 0.667261000 -4.514810000 O -2.734887000 2.134426000 -4.996715000 O -5.334159000 1.335900000 -4.292425000 H -3.323986000 -1.957642000 -8.317071000 H 0.008041000 -3.120603000 -6.364239000 H -5.397445000 2.306647000 -4.413099000 H -2.960964000 -0.180316000 -2.243832000 O -3.459447000 -3.186291000 -2.402815000 C -3.644758000 -2.477052000 -1.242146000 C -4.926480000 -2.245781000 -0.712392000 H -5.801086000 -2.629421000 -1.235398000 C -5.062139000 -1.525236000 0.464918000 H -6.044276000 -1.332742000 0.890355000 C -3.914501000 -1.037188000 1.105136000 N -4.058050000 -0.268128000 2.333779000 O -5.201529000 -0.118787000 2.815098000 O -3.031995000 0.213632000 2.860294000 C -2.633690000 -1.264596000 0.589754000 H -1.760626000 -0.869857000 1.103732000 C -2.500607000 -1.991158000 -0.587630000 H -1.518049000 -2.179952000 -1.018865000 P -4.331158000 -2.731619000 -3.824348000 O -4.584539000 -1.226803000 -3.626193000 O -3.273459000 -3.079343000 -4.905820000 O -5.575781000 -3.600330000 -3.902739000 O -5.876376000 -3.398917000 -6.742896000 H -5.824615000 -3.514056000 -5.757806000 H -4.975033000 -3.048400000 -6.970361000 O -0.771876000 -3.918883000 -3.132457000 H -1.691656000 -3.653513000 -2.901803000 H -0.733839000 -3.708530000 -4.098470000 end CHARGE -2 0 SCF ITERATIONS 300 end GEOMETRY Step TrustRadius=0.2 end SOLVATION Solv Name=Water end AnalyticalFreq end SCANFREQ -500 0 BASIS type TZP end Relativistic Scalar ZORA XC GGA BP86 Dispersion Grimme3 end end input