Natural charges are not read from optimized structure when parsing a gaussian16 out file

[vitalmuffin]

As title says:

parsed_gaussian_file = ccread(gaussian_file)
natural_charge_list = parsed_gaussian_file.atomcharges["natural"]
print(natural_charge_list)

returns:
[ 0.22467 -0.19335 -0.18628 -0.20324 -0.2057 -0.20341 -0.17795 -0.19562
-0.17983 -0.18838 -0.04607 -0.05191 -0.19125 -0.20126 -0.20933 -0.20152
-0.19158 -0.18787 -0.17278 0.21512 0.21031 0.20839 0.20949 0.21407
0.21663 0.21137 0.2113 0.20961 0.20864 0.20945 0.21062 0.2124
0.21524]

those are the first natural charge values previous to optimization of the structure
as i understand it, and gaussview also, the latest values should be returned here

the centered carbene is the first atom and should have a natural charge of 0.22988 but parsed were the 0.22467 previous to optimization

here is the out file:

dol-1-pen-5-pen-trip.out.txt

it's weird because the mulliken and apt charge parsing works as expected

[berquist]

I can reproduce this with a smaller example:

# hf/sto-3g opt pop=nbo

Water

0 1
O
H 1 R1
H 1 R1 2 A1

R1=0.99
A1=106.0

though in the case of opt+freq it is probably not possible to take the charges from the last opt step instead of the frequency calculation.

[berquist]

I understand the simple fix but it breaks a more complicated case of parsing NBO charges from a calculation with separate alpha and beta spins.