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add cart snapshot
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@ntBre
ntBre committed Nov 30, 2024
1 parent 455310e commit 7dad4b0
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3 changes: 3 additions & 0 deletions tests/cart.rs
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Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
use std::{fs::read_to_string, path::Path};

use assert_cmd::Command;
use insta::assert_snapshot;
use tempfile::tempdir;

#[test]
Expand All @@ -19,5 +20,7 @@ fn cart() -> std::io::Result<()> {
read_to_string(dir.path().join("pbqff.log"))?,
);

assert_snapshot!(read_to_string(dir.path().join("pbqff.out"))?);

Ok(())
}
183 changes: 183 additions & 0 deletions tests/snapshots/cart__cart.snap
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@@ -0,0 +1,183 @@
---
source: tests/cart.rs
expression: "read_to_string(dir.path().join(\"pbqff.out\"))?"
snapshot_kind: text
---
PID: 3507331
version: deadbeef
normalized geometry:

C -0.00000000 -0.89768253 0.00000000
C -0.67626535 0.36933549 0.00000000
C 0.67626535 0.36933549 -0.00000000
H -1.55801907 0.94666167 -0.00000000
H 1.55801907 0.94666167 0.00000000

point group:C2v(Axis(Y), Plane(Axis(Y), Axis(Z)), Plane(Axis(X), Axis(Y)))
15 Cartesian coordinates requires 11952 points
STATE NO. ENERGY (CM-1) ABOVE ZPT VIBRATIONAL STATE
1 6675.1484 0.0000 NON-DEG (Vs) : 0 0 0 0 0 0 0 0 0
2 9458.1841 2783.0356 NON-DEG (Vs) : 1 0 0 0 0 0 0 0 0
3 9438.4238 2763.2754 NON-DEG (Vs) : 0 1 0 0 0 0 0 0 0
4 8451.5311 1776.3827 NON-DEG (Vs) : 0 0 1 0 0 0 0 0 0
5 7852.9724 1177.8240 NON-DEG (Vs) : 0 0 0 1 0 0 0 0 0
6 7716.4124 1041.2640 NON-DEG (Vs) : 0 0 0 0 1 0 0 0 0
7 7635.1650 960.0165 NON-DEG (Vs) : 0 0 0 0 0 1 0 0 0
8 7595.7362 920.5877 NON-DEG (Vs) : 0 0 0 0 0 0 1 0 0
9 7602.4989 927.3505 NON-DEG (Vs) : 0 0 0 0 0 0 0 1 0
10 7581.2336 906.0851 NON-DEG (Vs) : 0 0 0 0 0 0 0 0 1
11 12220.3766 5545.2282 NON-DEG (Vs) : 2 0 0 0 0 0 0 0 0
12 12180.6648 5505.5164 NON-DEG (Vs) : 0 2 0 0 0 0 0 0 0
13 10248.0779 3572.9294 NON-DEG (Vs) : 0 0 2 0 0 0 0 0 0
14 9025.9905 2350.8420 NON-DEG (Vs) : 0 0 0 2 0 0 0 0 0
15 8750.2987 2075.1503 NON-DEG (Vs) : 0 0 0 0 2 0 0 0 0
16 8593.3920 1918.2436 NON-DEG (Vs) : 0 0 0 0 0 2 0 0 0
17 8513.7222 1838.5737 NON-DEG (Vs) : 0 0 0 0 0 0 2 0 0
18 8528.2210 1853.0725 NON-DEG (Vs) : 0 0 0 0 0 0 0 2 0
19 8488.2359 1813.0875 NON-DEG (Vs) : 0 0 0 0 0 0 0 0 2
20 12180.8183 5505.6698 NON-DEG (Vs) : 1 1 0 0 0 0 0 0 0
21 11245.9314 4570.7830 NON-DEG (Vs) : 1 0 1 0 0 0 0 0 0
22 10638.2701 3963.1217 NON-DEG (Vs) : 1 0 0 1 0 0 0 0 0
23 10499.8008 3824.6523 NON-DEG (Vs) : 1 0 0 0 1 0 0 0 0
24 10418.3778 3743.2294 NON-DEG (Vs) : 1 0 0 0 0 1 0 0 0
25 10377.0712 3701.9227 NON-DEG (Vs) : 1 0 0 0 0 0 1 0 0
26 10385.5329 3710.3845 NON-DEG (Vs) : 1 0 0 0 0 0 0 1 0
27 10363.7088 3688.5603 NON-DEG (Vs) : 1 0 0 0 0 0 0 0 1
28 11227.7519 4552.6034 NON-DEG (Vs) : 0 1 1 0 0 0 0 0 0
29 10617.6212 3942.4727 NON-DEG (Vs) : 0 1 0 1 0 0 0 0 0
30 10481.5791 3806.4306 NON-DEG (Vs) : 0 1 0 0 1 0 0 0 0
31 10400.0162 3724.8677 NON-DEG (Vs) : 0 1 0 0 0 1 0 0 0
32 10358.6260 3683.4776 NON-DEG (Vs) : 0 1 0 0 0 0 1 0 0
33 10366.8071 3691.6586 NON-DEG (Vs) : 0 1 0 0 0 0 0 1 0
34 10344.3559 3669.2074 NON-DEG (Vs) : 0 1 0 0 0 0 0 0 1
35 9625.1202 2949.9718 NON-DEG (Vs) : 0 0 1 1 0 0 0 0 0
36 9500.9100 2825.7616 NON-DEG (Vs) : 0 0 1 0 1 0 0 0 0
37 9422.8640 2747.7155 NON-DEG (Vs) : 0 0 1 0 0 1 0 0 0
38 9382.2124 2707.0640 NON-DEG (Vs) : 0 0 1 0 0 0 1 0 0
39 9391.0166 2715.8682 NON-DEG (Vs) : 0 0 1 0 0 0 0 1 0
40 9368.6750 2693.5265 NON-DEG (Vs) : 0 0 1 0 0 0 0 0 1
41 8882.7754 2207.6270 NON-DEG (Vs) : 0 0 0 1 1 0 0 0 0
42 8810.5269 2135.3784 NON-DEG (Vs) : 0 0 0 1 0 1 0 0 0
43 8770.7420 2095.5936 NON-DEG (Vs) : 0 0 0 1 0 0 1 0 0
44 8779.6275 2104.4790 NON-DEG (Vs) : 0 0 0 1 0 0 0 1 0
45 8756.3206 2081.1722 NON-DEG (Vs) : 0 0 0 1 0 0 0 0 1
46 8677.2924 2002.1439 NON-DEG (Vs) : 0 0 0 0 1 1 0 0 0
47 8637.3815 1962.2330 NON-DEG (Vs) : 0 0 0 0 1 0 1 0 0
48 8643.7645 1968.6161 NON-DEG (Vs) : 0 0 0 0 1 0 0 1 0
49 8617.4627 1942.3143 NON-DEG (Vs) : 0 0 0 0 1 0 0 0 1
50 8558.1388 1882.9903 NON-DEG (Vs) : 0 0 0 0 0 1 1 0 0
51 8557.2801 1882.1317 NON-DEG (Vs) : 0 0 0 0 0 1 0 1 0
52 8543.2130 1868.0645 NON-DEG (Vs) : 0 0 0 0 0 1 0 0 1
53 8524.3863 1849.2378 NON-DEG (Vs) : 0 0 0 0 0 0 1 1 0
54 8496.4700 1821.3215 NON-DEG (Vs) : 0 0 0 0 0 0 1 0 1
55 8512.5635 1837.4151 NON-DEG (Vs) : 0 0 0 0 0 0 0 1 1

Transformed Geometry (Å):

C -0.00000000 0.89768253 0.00000000
C -0.67626535 -0.36933549 -0.00000000
C 0.67626535 -0.36933549 -0.00000000
H -1.55801907 -0.94666167 -0.00000000
H 1.55801907 -0.94666167 -0.00000000


Equilibrium Rotational Constants (cm-1):
A B C
1.142876423691 1.062308047247 0.550560208407

Geometry:
C -0.00000000 0.89768253 0.00000000
C -0.67626535 -0.36933549 -0.00000000
C 0.67626535 -0.36933549 -0.00000000
H -1.55801907 -0.94666167 -0.00000000
H 1.55801907 -0.94666167 -0.00000000

Vibrational Frequencies (cm-1):
Mode Symm Harm Fund Corr
1 A1 2819.3 2782.2 2783.0
2 B2 2798.3 2762.7 2763.3
3 A1 1819.9 1790.9 1776.4
4 A1 1199.6 1177.8 1177.8
5 B2 1061.2 1041.3 1041.3
6 A2 964.4 960.0 960.0
7 B2 932.0 920.6 920.6
8 B1 930.9 927.4 927.4
9 A1 913.1 906.1 906.1

ZPT = 6675.1

Rotational Constants (cm-1):
State A B C
0 0 0 0 0 0 0 0 0 1.1407734 1.0611362 0.5480720
1 0 0 0 0 0 0 0 0 1.1406319 1.0603793 0.5478438
0 1 0 0 0 0 0 0 0 1.1406670 1.0606278 0.5479173
0 0 1 0 0 0 0 0 0 1.1397112 1.0569160 0.5467306
0 0 0 1 0 0 0 0 0 1.1447565 1.0596411 0.5479643
0 0 0 0 1 0 0 0 0 1.1359400 1.0654247 0.5467114
0 0 0 0 0 1 0 0 0 1.1409831 1.0582644 0.5487409
0 0 0 0 0 0 1 0 0 1.1397849 1.0642179 0.5475052
0 0 0 0 0 0 0 1 0 1.1370221 1.0591375 0.5487139
0 0 0 0 0 0 0 0 1 1.1432616 1.0632694 0.5455443

Quartic Distortion Constants (cm-1):
Watson A Reduction
Delta J: 0.000001188203
Delta K: 0.000001639286
Delta JK: 0.000001162612
delta J: 0.000000486883
delta k: 0.000001733857

Watson S Reduction
D J : 0.000000528879
D JK: 0.000005118555
D K : -0.000001657333
d 1 : -0.000000486883
d 2 : -0.000000329662

Linear Molecules
De : 0.000000000000

Sextic Distortion Constants (cm-1):
Watson A Reduction
Phi J: 3.065449747733e-12
Phi K: 2.249299001163e-10
Phi JK: 6.539915598277e-11
Phi KJ: -2.646240718131e-10
phi J: 1.521237749685e-12
phi JK: 3.495475781744e-11
phi k: -1.880566782911e-11

Watson S Reduction
H J: -4.794959455171e-12
H K: 2.313085902779e-10
H JK: 1.152953355552e-10
H KJ: -3.130385323442e-10
h 1: 1.651178662715e-12
h 2: 3.930204601452e-12
h 3: -1.299409130301e-13

Linear Molecule
He : 0.000000000000e0


Coriolis Resonances:
4 3 C
5 4 A
6 5 A
7 6 B
8 5 B
8 7 A

Type 1 Fermi Resonances:
5 2
6 2
7 2
8 2

Type 2 Fermi Resonances:
4 2 1
6 2 1
6 4 2
8 2 0

normal termination of pbqff

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