CX1-7-36-1 FOpt RB3LYP Gen SCAN-USER-1 04-Nov-2008 0 # opt b3lyp/lanl2dz connectivity ultrafine conver=9 extrabasis Cis Mo(CO)4L2 LANL2DZ ultrafine optimisation with dAOs EM64L-G03RevE.01 1-A -773.4385467 4.419e-10 3.424e-06 0. -1.5165985 -0.9647573 2.8574366 X(C10H18Mo1O4P2)