# How do I interpret the Gaussian16 wavefunction file?

I'm new to gaussian16. The wave function file that I obtain as a result of the "Energy" calculation. It consists of five distinct parts :

PART 1 :

 Title Card Required
GAUSSIAN            324 MOL ORBITALS   2708 PRIMITIVES       97 NUCLEI
Si   1    (CENTRE  1)   6.86295613  0.23147639  5.47001264  CHARGE = 14.0
Si   2    (CENTRE  2)   5.29993719 -3.72919681  6.83173983  CHARGE = 14.0
H    3    (CENTRE  3)   5.41343792 -3.79385190  9.68076275  CHARGE =  1.0
Si   4    (CENTRE  4)   4.46330820  3.56746473  7.22907743  CHARGE = 14.0
H    5    (CENTRE  5)   4.58878035  3.34950371 10.06998397  CHARGE =  1.0


PART 2:

CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  2  2  2  2  2  2  2  2  2  2
CENTRE ASSIGNMENTS    2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
CENTRE ASSIGNMENTS    2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2


PART 3:

TYPE ASSIGNMENTS      1  1  1  1  1  1  1  1  1  1  1  1  1  1  2  3  4  2  2  2
TYPE ASSIGNMENTS      2  3  3  3  3  4  4  4  4  2  2  3  3  4  4  2  3  4  2  3
TYPE ASSIGNMENTS      4  2  3  4  5  6  7  8  9 10  1  1  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  1  1  1  2  3  4  2  2  2  2  3  3  3  3  4  4  4  4  2
TYPE ASSIGNMENTS      2  3  3  4  4  2  3  4  2  3  4  2  3  4  5  6  7  8  9 10
TYPE ASSIGNMENTS      1  1  1  1  1  2  3  4  1  1  1  1  1  1  1  1  1  1  1  1


PART 4 :

EXPONENTS  0.6937923D+05 0.1035494D+05 0.2333880D+04 0.6571430D+03 0.2143011D+03
EXPONENTS  0.7762917D+02 0.7762917D+02 0.3063081D+02 0.1280129D+02 0.3926866D+01
EXPONENTS  0.1452343D+01 0.2562340D+00 0.9427900D-01 0.3310000D-01 0.3310000D-01
EXPONENTS  0.3310000D-01 0.3310000D-01 0.3354832D+03 0.7890037D+02 0.2498815D+02
EXPONENTS  0.9219711D+01 0.3354832D+03 0.7890037D+02 0.2498815D+02 0.9219711D+01
EXPONENTS  0.3354832D+03 0.7890037D+02 0.2498815D+02 0.9219711D+01 0.3621140D+01


PART 5 :

MO    1     MO 0.0        OCC NO =    2.0000000  ORB. ENERGY =  -88.045000
0.54292513D-06  0.10216068D-05  0.17513525D-05  0.27212108D-05  0.36356801D-05
0.24347030D-05 -0.36986557D-05 -0.64984769D-05 -0.13323768D-05  0.15180200D-04
-0.19600424D-04  0.13064999D-04 -0.44728852D-04  0.43896804D-03 -0.12159648D-03
-0.10705784D-04 -0.73420297D-04  0.15345865D-03  0.19361470D-03  0.19596257D-03
0.14179220D-03  0.17721962D-04  0.22359327D-04  0.22630469D-04  0.16374677D-04
-0.49212505D-05 -0.62090107D-05 -0.62843046D-05 -0.45471200D-05 -0.12107196D-03
-0.27352130D-04 -0.13919488D-04 -0.31446392D-05  0.26955651D-05  0.60897211D-06
0.70506239D-04  0.81202401D-05 -0.22236135D-05 -0.45223544D-04 -0.55646122D-05


Is there any resource on how to interpret the quantities in each part?

## 2 Answers

I have yet to find a source that lays this out explicitly, but from the examples I could find, it is not too hard to infer the meaning of these sections.

To start with (and possibly point you in the right direction to look for more information), this type of *.wfn file was developed as the input format for AIMPAC and quickly spread to be used as an output format for a number of electronic structure programs (e.g. Gaussian, Q-Chem, GAMESS) and an input format for wavefunction analysis (e.g. Multiwfn). So this format isn't particular to Gaussian.

To give another/smaller example to work from, I'll pull sections from a wavefunction file I found with a fork of AIMPAC

### Section 1

Formate anion 6-31++G**
GAUSSIAN             12 MOL ORBITALS    104 PRIMITIVES        4 NUCLEI
C    1    (CENTRE  1)   0.00000000  0.00000000  0.57942804  CHARGE =  6.0
O    2    (CENTRE  2)   0.00000000  2.11695431 -0.38686460  CHARGE =  8.0
O    3    (CENTRE  3)   0.00000000 -2.11695431 -0.38686460  CHARGE =  8.0
H    4    (CENTRE  4)   0.00000000  0.00000000  2.71326541  CHARGE =  1.0


The first line is a title card and just below that I believe it records that the orbitals discussed below are Gaussian type, not that the data was produced by Gaussian. The rest of the line tells you the number of molecular orbitals, the number of primitive Gaussian basis function, and the number of nuclei in your molecule. The follow lines give the element symbol, a number label for each center, their (presumably) Cartesian coordinates, and the charge of the nuclei.

### Section 2

CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  2  2  2  2  2  2  2  2
CENTRE ASSIGNMENTS    2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
CENTRE ASSIGNMENTS    2  2  2  2  3  3  3  3  3  3  3  3  3  3  3  3  3  3  3  3
CENTRE ASSIGNMENTS    3  3  3  3  3  3  3  3  3  3  3  3  3  3  3  3  4  4  4  4
CENTRE ASSIGNMENTS    4  4  4  4


The previous section mentioned the number of primitives (104). This section tells you which center each of these primitives belongs to. For example, the eight "4" at the end tell you there are 8 primitives associated with the 4th center (H).

### Section 3

TYPE ASSIGNMENTS      1  1  1  1  1  1  1  1  1  2  2  2  3  3  3  4  4  4  1  2
TYPE ASSIGNMENTS      3  4  1  2  3  4  5  6  7  8  9 10  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  2  2  2  3  3  3  4  4  4  1  2  3  4  1  2  3  4  5  6
TYPE ASSIGNMENTS      7  8  9 10  1  1  1  1  1  1  1  1  1  2  2  2  3  3  3  4
TYPE ASSIGNMENTS      4  4  1  2  3  4  1  2  3  4  5  6  7  8  9 10  1  1  1  1
TYPE ASSIGNMENTS      1  2  3  4


Now that we know to which centers the primitives belong, we need to know what type of Gaussian these are (e.g. $$\mathrm{s, p_x, p_y, p_z, d_{xx}, d_{xy}}$$, etc). I don't know the exact correspondence, but it seems to be

• $$\mathrm{s}=1$$
• $$\mathrm{p}=2-4$$
• $$\mathrm{d}=5-10$$

In the *.wfx format (based on *.wfn, see below), I can confirm that 1=S, 2=PX, 3=PY, 4=PZ, 5=DXX, 6=DYY, 7=DZZ, 8=DXY, 9=DXZ, 10=DYZ, where the format seems to assume Cartesian rather than spherical Gaussians.

### Section 4

EXPONENTS  0.3047525E+04 0.4573695E+03 0.1039487E+03 0.2921016E+02 0.9286663E+01
EXPONENTS  0.3163927E+01 0.7868272E+01 0.1881289E+01 0.5442493E+00 0.7868272E+01
EXPONENTS  0.1881289E+01 0.5442493E+00 0.7868272E+01 0.1881289E+01 0.5442493E+00
EXPONENTS  0.7868272E+01 0.1881289E+01 0.5442493E+00 0.1687145E+00 0.1687145E+00
EXPONENTS  0.1687145E+00 0.1687145E+00 0.4380000E-01 0.4380000E-01 0.4380000E-01
EXPONENTS  0.4380000E-01 0.8000000E+00 0.8000000E+00 0.8000000E+00 0.8000000E+00
EXPONENTS  0.8000000E+00 0.8000000E+00 0.5484672E+04 0.8252349E+03 0.1880470E+03
EXPONENTS  0.5296450E+02 0.1689757E+02 0.5799635E+01 0.1553962E+02 0.3599934E+01
EXPONENTS  0.1013762E+01 0.1553962E+02 0.3599934E+01 0.1013762E+01 0.1553962E+02
EXPONENTS  0.3599934E+01 0.1013762E+01 0.1553962E+02 0.3599934E+01 0.1013762E+01
EXPONENTS  0.2700058E+00 0.2700058E+00 0.2700058E+00 0.2700058E+00 0.8450000E-01
EXPONENTS  0.8450000E-01 0.8450000E-01 0.8450000E-01 0.8000000E+00 0.8000000E+00
EXPONENTS  0.8000000E+00 0.8000000E+00 0.8000000E+00 0.8000000E+00 0.5484672E+04
EXPONENTS  0.8252349E+03 0.1880470E+03 0.5296450E+02 0.1689757E+02 0.5799635E+01
EXPONENTS  0.1553962E+02 0.3599934E+01 0.1013762E+01 0.1553962E+02 0.3599934E+01
EXPONENTS  0.1013762E+01 0.1553962E+02 0.3599934E+01 0.1013762E+01 0.1553962E+02
EXPONENTS  0.3599934E+01 0.1013762E+01 0.2700058E+00 0.2700058E+00 0.2700058E+00
EXPONENTS  0.2700058E+00 0.8450000E-01 0.8450000E-01 0.8450000E-01 0.8450000E-01
EXPONENTS  0.8000000E+00 0.8000000E+00 0.8000000E+00 0.8000000E+00 0.8000000E+00
EXPONENTS  0.8000000E+00 0.1873114E+02 0.2825394E+01 0.6401217E+00 0.1612778E+00
EXPONENTS  0.3600000E-01 0.1100000E+01 0.1100000E+01 0.1100000E+01


This section now tells us what the orbital exponent is for each of these primitives. You can verify this by looking on the basis set exchange to see what the exponents are for 6-31++G** for H, C, and O. Gaussian format has the exponent of each primitive in the first column (note that 6-31g and related basis sets are sometimes written with the label 'SP', which just means you have s and 3 p primitives that all have the same exponent).

### Section 5

MO  1       MO  0.        OCC NO =    2.0000000  ORB. ENERGY = -20.2999736
-0.12188442E-13 -0.22485295E-13 -0.36298238E-13 -0.47249521E-13 -0.40318102E-13
-0.13920872E-13 -0.41960794E-12 -0.19339692E-12  0.54230514E-12 -0.39273770E-15
-0.30112636E-15 -0.15028316E-15  0.29917662E-03  0.22938966E-03  0.11448152E-03
-0.63478413E-13 -0.48671221E-13 -0.24290350E-13  0.22529127E-12  0.13071387E-15
0.10185809E-03 -0.62728986E-13  0.10023463E-12 -0.29802626E-16  0.15830967E-04
-0.98332270E-14 -0.24693743E-12 -0.14752123E-11 -0.25765489E-12  0.18297189E-14
-0.66615675E-15  0.54705851E-03  0.58494882E+00  0.10766181E+01  0.17421713E+01
0.22901329E+01  0.19642337E+01  0.67160487E+00 -0.91594649E-02 -0.40869354E-02
0.12068775E-01  0.13518265E-14  0.10415094E-14  0.45727874E-15 -0.28829800E-02
-0.22211807E-02 -0.97521795E-03  0.12404677E-02  0.95571350E-03  0.41960970E-03
0.87774840E-03 -0.32212280E-15  0.15512643E-03 -0.10153969E-03 -0.16545660E-03
0.61506469E-16 -0.37903054E-05 -0.37038128E-05 -0.33187344E-02 -0.31410279E-02
-0.33038069E-02  0.74824127E-15 -0.24267011E-15  0.10744751E-03 -0.58494882E+00
-0.10766181E+01 -0.17421713E+01 -0.22901329E+01 -0.19642337E+01 -0.67160487E+00
0.91594649E-02  0.40869354E-02 -0.12068775E-01  0.12737899E-14  0.98138644E-15
0.43088151E-15 -0.28829800E-02 -0.22211807E-02 -0.97521795E-03 -0.12404677E-02
-0.95571350E-03 -0.41960970E-03 -0.87774839E-03 -0.13253444E-15  0.15512643E-03
0.10153969E-03  0.16545660E-03  0.23148336E-16 -0.37903054E-05  0.37038128E-05
0.33187344E-02  0.31410279E-02  0.33038069E-02 -0.14848270E-16 -0.68315079E-15
0.10744751E-03 -0.34702469E-13 -0.58861956E-13 -0.67012256E-13  0.22566017E-13
-0.31113147E-14  0.92067613E-15 -0.20220193E-03  0.19169822E-12


Finally, we have the specification for the MOs; here I just list the first one, but there should be 12 in total to specify all 12 Molecular Orbitals. These specifications list the occupation number and orbital energy, as well as the MO coefficients which tell you how to form the MOs from the primitives.

As you have already seen, this format is a little terse and it can be somewhat unclear what the sections mean at a glance. Gaussian can also produce a newer version in the *.wfx format, which labels each section with a little tag and can be extended to include additional wavefunction features.

• Thank you! Is there any procedure to calculate and plot the MO's? I'll ask this as a different question β mattermodeling.stackexchange.com/questions/4352/…
– Atom
Feb 16, 2021 at 8:26
• In section 1, the cartesian coordinates are in Bohr unit.
– Pro
Jun 20, 2023 at 13:59

https://aim.tkgristmill.com/wfxformat.html WFX format specification. WFX is an AIM file. Yes, Cartesian.

https://wordpress.nmsu.edu/tmanz/files/2020/06/WFX_file_programmers_guide_06_14_2020.pdf WFX programmer's guide from the Manz group at NMSU .

• As itβs currently written, your answer is unclear. Please edit to add additional details that will help others understand how this addresses the question asked. You can find more information on how to write good answers in the help center.
– Community Bot
Jul 10, 2023 at 15:13