Hi,

I’m trying to optimize the geometry of bis(triphenylphosphine)palladium using the HF method. The first scf cycle converges, but after the ions have been moved around once, the next scf cycle just exits mid-run (at UHF iter 43) without any error messages. I’m out of clues as to what’s wrong. Below is my input file:

```
#! Optimize bistripal HF/cc-pVDZ
memory 8 GB
molecule bistripal {
Pd 1.40219 -2.51441 2.58120
P 2.47716 -1.24478 2.94964
C 2.09289 -0.81059 4.65841
C 1.28983 0.32309 4.86063
C 0.52064 0.46952 6.01794
C 0.48631 -0.54880 6.97294
C 1.21921 -1.71837 6.76512
C 1.98616 -1.86055 5.60140
C 3.26793 0.32005 2.51236
C 4.02230 1.17720 3.32735
C 4.61049 2.32626 2.75874
C 4.48218 2.59618 1.38635
C 3.75832 1.72704 0.57635
C 3.16039 0.60918 1.14214
C 3.86298 -2.45811 3.18025
C 4.20740 -3.21011 2.04886
C 5.31051 -4.07014 2.04071
C 6.11884 -4.17762 3.17031
C 5.83610 -3.39714 4.29791
C 4.72365 -2.52239 4.30427
P 0.26690 -3.69426 2.07874
C 1.18504 -5.25402 2.20181
C 1.71430 -5.79001 1.01416
C 2.80736 -6.66526 1.03969
C 3.43887 -6.96733 2.24841
C 2.97575 -6.39229 3.43251
C 1.88251 -5.51689 3.40120
C -0.58234 -3.62347 3.71043
C -1.14817 -2.38617 4.03525
C -1.94202 -2.21755 5.17153
C -2.21024 -3.30547 5.99965
C -1.70859 -4.57017 5.66724
C -0.90949 -4.74182 4.51317
C -0.95909 -4.26855 0.88977
C -1.52800 -5.54792 0.77099
C -2.52232 -5.77429 -0.20585
C -2.97746 -4.73014 -1.02614
C -2.44572 -3.45376 -0.87809
C -1.44632 -3.23805 0.06658
}
set{
reference uhf
basis sto-3g
df_scf_guess false
scf_type direct
guess sad
maxiter 200
}
optimize('scf')
```