Ah, yes, I forgot. Basis sets are assigned by geometry tag rather than element. This is so you can e.g. assign different basis sets to two different groups of oxygen atoms. You should get rid of the numbers after the element symbols since you just want one basis set assignment per element. That is, instead of
Ir1 0.0429710000000 0.0037150000000 -0.0518300000000
C2 2.0837130000000 0.2858480000000 -0.1881780000000
C3 2.4110990000000 0.4583120000000 -1.5657240000000
...
you want
Ir 0.0429710000000 0.0037150000000 -0.0518300000000
C 2.0837130000000 0.2858480000000 -0.1881780000000
C 2.4110990000000 0.4583120000000 -1.5657240000000
...
|