diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/README.md b/orca_wb97x_631gd_glycine_pt_mep_73/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..c1a498c3a4c0ad81d81ef244c15a5466c1230842
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/README.md
@@ -0,0 +1,24 @@
+# ORCA wB97X-D3/6-31G(d) Glycine Proton-Transfer MEP
+
+This folder contains 73 ORCA analytical Hessian calculations along a
+73-frame minimum-energy path for glycine intramolecular proton transfer.
+
+- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961`
+- Formula: `C2H5NO2`
+- Method: wB97X-D3
+- Basis: 6-31G(d)
+- ORCA version: 6.1.1
+- ORCA route: `! wB97X-D3 6-31G(d) TightSCF EnGrad Freq`
+- Path coordinate: `xi`; scan descriptors are `q_nh = d(N4,H9)` and
+  `q_oh = d(O3,H9)`
+- Geometry files: `xyz/*.xyz` in Angstrom
+- Targets: `h5/glycine_pt_mep_73.h5`
+- Diagnostics: `diagnostics/orca_vib_summary.csv`
+- Raw ORCA files: `raw/orca_outputs.tar.gz` containing `.out`, `.hess`,
+  `.engrad`, and `.inp` files
+
+The HDF5 file uses atomic units for model targets:
+`coordinates_bohr`, `energy_hartree`, `gradient_hartree_per_bohr`,
+`forces_hartree_per_bohr`, and `hessian_hartree_per_bohr2`.
+The MEP coordinates are stored as `frame_id`, `xi`, `q_nh_angstrom`, and
+`q_oh_angstrom`. See `metadata.csv` for the per-frame mapping.
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/diagnostics/orca_energies.csv b/orca_wb97x_631gd_glycine_pt_mep_73/diagnostics/orca_energies.csv
new file mode 100644
index 0000000000000000000000000000000000000000..cae0ccdfc93d064e5f46261624dca2ff68af1098
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/diagnostics/orca_energies.csv
@@ -0,0 +1,74 @@
+grid_id,frame_id,split,sample_id,formula,rxn,q_nh,q_oh,xi,xyz_path,orca_input_path,orca_output_path,orca_output_exists,orca_terminated_normally,orca_scf_converged,orca_n_final_energy_lines,orca_energy_hartree,orca_energy_relative_hartree,orca_energy_relative_kcalmol
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diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/diagnostics/orca_vib_summary.csv b/orca_wb97x_631gd_glycine_pt_mep_73/diagnostics/orca_vib_summary.csv
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diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/h5/glycine_pt_mep_73.h5 b/orca_wb97x_631gd_glycine_pt_mep_73/h5/glycine_pt_mep_73.h5
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--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/h5/glycine_pt_mep_73.h5
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diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/metadata.csv b/orca_wb97x_631gd_glycine_pt_mep_73/metadata.csv
new file mode 100644
index 0000000000000000000000000000000000000000..7decd240a2e184cb2b831ad2eb662e92a4d32a6e
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diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/raw/orca_outputs.tar.gz b/orca_wb97x_631gd_glycine_pt_mep_73/raw/orca_outputs.tar.gz
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@@ -0,0 +1,3 @@
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+size 3122779
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/scan_metadata.json b/orca_wb97x_631gd_glycine_pt_mep_73/scan_metadata.json
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+{
+  "charge": 0,
+  "formula": "C2H5NO2",
+  "multiplicity": 1,
+  "n_frames": 73,
+  "orca_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad Freq",
+  "rxn": "rxn1961",
+  "sample_id": 5,
+  "split": "test",
+  "trajectory_xyz": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_xyzrender/xyz/reaction_path.xyz"
+}
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/summary.json b/orca_wb97x_631gd_glycine_pt_mep_73/summary.json
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+{
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+  "atom_counts": {
+    "min": 10,
+    "max": 10
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+  "source": {
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+    "rxn": "rxn1961",
+    "formula": "C2H5NO2"
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+  "basis": "6-31G(d)",
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+      "description": "Reaction-path coordinate from the 73-frame MEP"
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+    "q_nh_angstrom": {
+      "atoms": [
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+        9
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+      "description": "N4-H9 distance"
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+      "description": "O3-H9 distance"
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+    "frame_id",
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+    "xi",
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+    "q_oh_angstrom"
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+}
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.xyz
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+H  -2.6748507995 -0.3576297371  0.3085700577
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0001_xi_-1.5015_qNH_1.006_qOH_2.508.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0001_xi_-1.5015_qNH_1.006_qOH_2.508.xyz
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+split=test sample_id=5 rxn=rxn1961 frame_id=1 xi=-1.50154211 q_nh=1.00623124 q_oh=2.50777335
+C   1.6070414162  0.1256563739 -0.1136394954
+O   0.2654482773  0.2764309011 -0.5695333257
+C  -0.6683153986 -0.1151387201  0.3220311286
+O  -0.4236477165 -0.5657703394  1.4202537267
+N  -1.9203890973  0.0963467163 -0.1778051873
+H   1.7824851321  0.7292266662  0.7806905924
+H   2.2343137215  0.4716049329 -0.9352066435
+H   1.8247846247 -0.9206475890  0.1174220569
+H  -2.0337791483  0.2584449237 -1.1653159384
+H  -2.6679418110 -0.3561538657  0.3211030857
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0002_xi_-1.4909_qNH_1.006_qOH_2.497.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0002_xi_-1.4909_qNH_1.006_qOH_2.497.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..51c4c43e9d88a4afd27407fecceec604ac5c9261
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0002_xi_-1.4909_qNH_1.006_qOH_2.497.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=2 xi=-1.49087172 q_nh=1.00606416 q_oh=2.49693588
+C   1.6075726301  0.1249278031 -0.1128263251
+O   0.2687114571  0.2762978847 -0.5786171469
+C  -0.6652326105 -0.1135490146  0.3133242860
+O  -0.4190610541 -0.5587185666  1.4137343111
+N  -1.9195907915  0.0897335363 -0.1815389917
+H   1.7726892644  0.7235075135  0.7866991640
+H   2.2430319520  0.4744747085 -0.9264401614
+H   1.8219044533 -0.9223159289  0.1168521111
+H  -2.0487117565  0.2581590978 -1.1658138240
+H  -2.6613135443 -0.3525170338  0.3346265769
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0003_xi_-1.4800_qNH_1.006_qOH_2.486.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0003_xi_-1.4800_qNH_1.006_qOH_2.486.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..26dc58ffa596e383bed9c8a7c9d51654b3d43d97
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0003_xi_-1.4800_qNH_1.006_qOH_2.486.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=3 xi=-1.48002010 q_nh=1.00591396 q_oh=2.48593406
+C   1.6082789105  0.1248495859 -0.1116688155
+O   0.2724401244  0.2717881020 -0.5895253141
+C  -0.6618228369 -0.1181892374  0.3018477736
+O  -0.4143657894 -0.5558805990  1.4052746071
+N  -1.9183511523  0.0837615954 -0.1853107927
+H   1.7598094649  0.7201522755  0.7923014373
+H   2.2519687443  0.4791699218 -0.9165968363
+H   1.8223106962 -0.9223400872  0.1182174426
+H  -2.0646561481  0.2573014284 -1.1660857944
+H  -2.6556120135 -0.3406129853  0.3515462922
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0004_xi_-1.4692_qNH_1.006_qOH_2.475.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0004_xi_-1.4692_qNH_1.006_qOH_2.475.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d3f1a75ab66b46f060f69220e99f427bd9e3fc1b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0004_xi_-1.4692_qNH_1.006_qOH_2.475.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=4 xi=-1.46920086 q_nh=1.00571293 q_oh=2.47491379
+C   1.6088237590  0.1243185925 -0.1106769863
+O   0.2758881020  0.2710249846 -0.5986699407
+C  -0.6587093350 -0.1179195465  0.2926170297
+O  -0.4099555617 -0.5500142124  1.3982634794
+N  -1.9174322806  0.0757084897 -0.1896752013
+H   1.7496322560  0.7151314378  0.7978510133
+H   2.2604984123  0.4823770808 -0.9073777823
+H   1.8200569265 -0.9236296690  0.1180260750
+H  -2.0799452223  0.2569952030 -1.1662196280
+H  -2.6488570564 -0.3339923605  0.3658619413
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0005_xi_-1.4583_qNH_1.006_qOH_2.464.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0005_xi_-1.4583_qNH_1.006_qOH_2.464.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4f433cbceabb3e4495cdf2405cae6ff5b361e0b1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0005_xi_-1.4583_qNH_1.006_qOH_2.464.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=5 xi=-1.45833497 q_nh=1.00578757 q_oh=2.46412254
+C   1.6094233870  0.1242082935 -0.1094439642
+O   0.2796530321  0.2658843031 -0.6094049574
+C  -0.6553780285 -0.1227619530  0.2813843552
+O  -0.4054381298 -0.5472977248  1.3900126057
+N  -1.9161610440  0.0686711098 -0.1935320449
+H   1.7368272885  0.7128751580  0.8023380698
+H   2.2688988242  0.4861713311 -0.8978172435
+H   1.8206263433 -0.9234240108  0.1203991474
+H  -2.0959674237  0.2587910974 -1.1653516117
+H  -2.6424842490 -0.3231176043  0.3814156435
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0006_xi_-1.4479_qNH_1.005_qOH_2.453.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0006_xi_-1.4479_qNH_1.005_qOH_2.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f62ca72d399dd9326b43583a57b83379d5f00ed5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0006_xi_-1.4479_qNH_1.005_qOH_2.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=6 xi=-1.44791225 q_nh=1.00545636 q_oh=2.45336861
+C   1.6098526960  0.1235639435 -0.1084057414
+O   0.2830273825  0.2653715837 -0.6179878255
+C  -0.6524317834 -0.1209454353  0.2731688101
+O  -0.4012646231 -0.5409821303  1.3835343297
+N  -1.9152469702  0.0583946811 -0.1983840506
+H   1.7274434681  0.7089034570  0.8067161389
+H   2.2768728306  0.4876498262 -0.8893140528
+H   1.8178586433 -0.9247087943  0.1210963548
+H  -2.1110774340  0.2617606919 -1.1639995205
+H  -2.6350342097 -0.3190078235  0.3935755572
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0007_xi_-1.4377_qNH_1.005_qOH_2.443.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0007_xi_-1.4377_qNH_1.005_qOH_2.443.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f501e98a1a2c3b8051fd9281ce182fea7e83ca2c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0007_xi_-1.4377_qNH_1.005_qOH_2.443.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=7 xi=-1.43767620 q_nh=1.00516718 q_oh=2.44284338
+C   1.6102534996  0.1227653876 -0.1073716513
+O   0.2863061291  0.2668528826 -0.6256067725
+C  -0.6496629072 -0.1163354541  0.2661692356
+O  -0.3972582559 -0.5339109132  1.3774885990
+N  -1.9142812313  0.0475737211 -0.2033259033
+H   1.7195036407  0.7043317738  0.8110708800
+H   2.2846681973  0.4882324992 -0.8811551793
+H   1.8138306120 -0.9265492451  0.1210048175
+H  -2.1260573950  0.2640158642 -1.1624554530
+H  -2.6273022892 -0.3169765161  0.4041814271
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0008_xi_-1.4275_qNH_1.005_qOH_2.432.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0008_xi_-1.4275_qNH_1.005_qOH_2.432.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bb99f7fb28b179a501ee29ba21282884b80de779
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0008_xi_-1.4275_qNH_1.005_qOH_2.432.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=8 xi=-1.42747814 q_nh=1.00497205 q_oh=2.43245019
+C   1.6128345790  0.1163991631 -0.1076854914
+O   0.2891072089  0.2729375596 -0.6247050204
+C  -0.6430099105 -0.1201060916  0.2666238507
+O  -0.3838324139 -0.5536052019  1.3705726698
+N  -1.9116456519  0.0376312651 -0.1912487121
+H   1.7198188177  0.6795393634  0.8223207389
+H   2.2907624188  0.4943463656 -0.8722541000
+H   1.8117799748 -0.9376889425  0.1016595447
+H  -2.1447928489  0.2853238369 -1.1375072138
+H  -2.6150601587 -0.3219290900  0.4299543247
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0009_xi_-1.4003_qNH_1.005_qOH_2.405.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0009_xi_-1.4003_qNH_1.005_qOH_2.405.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9acb2483149e2edb75cd76a520778980bab52805
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0009_xi_-1.4003_qNH_1.005_qOH_2.405.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=9 xi=-1.40025318 q_nh=1.00503373 q_oh=2.40528691
+C   1.6104762597  0.1205467327 -0.1113554110
+O   0.2900610648  0.2810397555 -0.6373533950
+C  -0.6441784434 -0.1116849695  0.2506619903
+O  -0.3882440560 -0.5449635184  1.3557980738
+N  -1.9148021684  0.0391373885 -0.2019129793
+H   1.7120885524  0.6826395151  0.8198804113
+H   2.2947739535  0.4965034281 -0.8709233138
+H   1.8036837192 -0.9342988075  0.0995060563
+H  -2.1633572760  0.2918106763 -1.1430165852
+H  -2.6005016058 -0.3207302009  0.4387151525
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0010_xi_-1.3735_qNH_1.005_qOH_2.379.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0010_xi_-1.3735_qNH_1.005_qOH_2.379.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e07feb990a5d5e257f89dabaae3737adbe1ca5c0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0010_xi_-1.3735_qNH_1.005_qOH_2.379.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=10 xi=-1.37354710 q_nh=1.00510161 q_oh=2.37864871
+C   1.6106988810  0.1200280748 -0.1092423573
+O   0.2936293599  0.2845562863 -0.6440713081
+C  -0.6427275252 -0.1079854878  0.2405729848
+O  -0.3899087835 -0.5408716696  1.3469349822
+N  -1.9152603471  0.0341298148 -0.2073311582
+H   1.7070215570  0.6810740749  0.8231800220
+H   2.3013144998  0.4938280301 -0.8638460714
+H   1.7981392993 -0.9355547357  0.1030932557
+H  -2.1794989195  0.2942708104 -1.1422065570
+H  -2.5834080217 -0.3234751985  0.4529162072
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0011_xi_-1.3474_qNH_1.005_qOH_2.353.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0011_xi_-1.3474_qNH_1.005_qOH_2.353.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c383bdc8d80d9d9e2f976e69de2ac9c765fa833c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0011_xi_-1.3474_qNH_1.005_qOH_2.353.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=11 xi=-1.34736401 q_nh=1.00516504 q_oh=2.35252905
+C   1.6109052553  0.1193166537 -0.1072196977
+O   0.2972262318  0.2878888812 -0.6507947658
+C  -0.6412749265 -0.1036886601  0.2307933152
+O  -0.3914767739 -0.5352459159  1.3387271867
+N  -1.9156768647  0.0286139947 -0.2126928174
+H   1.7022105466  0.6800159116  0.8259100430
+H   2.3079126416  0.4900107870 -0.8571653169
+H   1.7922688492 -0.9368673048  0.1073598997
+H  -2.1960800610  0.2993042580 -1.1399270108
+H  -2.5660148984 -0.3293486054  0.4650091639
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0012_xi_-1.3217_qNH_1.005_qOH_2.327.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0012_xi_-1.3217_qNH_1.005_qOH_2.327.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13084816b43f3282e7374e8baef6b41df635f72c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0012_xi_-1.3217_qNH_1.005_qOH_2.327.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=12 xi=-1.32167237 q_nh=1.00523704 q_oh=2.32690941
+C   1.6111281069  0.1187565363 -0.1051358972
+O   0.3009038730  0.2911569186 -0.6574841902
+C  -0.6397529411 -0.1001066160  0.2207459207
+O  -0.3928856006 -0.5304705891  1.3301776668
+N  -1.9159548925  0.0224382246 -0.2182750840
+H   1.6971536261  0.6788260581  0.8288674125
+H   2.3144730600  0.4867979907 -0.8501530940
+H   1.7867019387 -0.9380188573  0.1113083900
+H  -2.2129388022  0.3031836389 -1.1374387336
+H  -2.5488283683 -0.3325633049  0.4773876091
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0013_xi_-1.2966_qNH_1.005_qOH_2.302.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0013_xi_-1.2966_qNH_1.005_qOH_2.302.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..74141f01c45a70ca9a92cf4051f81c9afd0c505e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0013_xi_-1.2966_qNH_1.005_qOH_2.302.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=13 xi=-1.29659805 q_nh=1.00533277 q_oh=2.30193082
+C   1.6113733684  0.1182302881 -0.1030355508
+O   0.3046853781  0.2933567685 -0.6644993231
+C  -0.6381379116 -0.0978218754  0.2102552660
+O  -0.3941447763 -0.5263292515  1.3214250609
+N  -1.9162070572  0.0181092161 -0.2230585943
+H   1.6915273401  0.6780684121  0.8316225080
+H   2.3209182860  0.4839211510 -0.8430112418
+H   1.7818044376 -0.9389173481  0.1156615952
+H  -2.2300685966  0.3065865502 -1.1343194684
+H  -2.5317504685 -0.3352039109  0.4889597482
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0014_xi_-1.2720_qNH_1.005_qOH_2.277.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0014_xi_-1.2720_qNH_1.005_qOH_2.277.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ab11bcfa147a774146304a2f9380251cf733c22d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0014_xi_-1.2720_qNH_1.005_qOH_2.277.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=14 xi=-1.27202163 q_nh=1.00538656 q_oh=2.27740820
+C   1.6116268926  0.1180538898 -0.1007956412
+O   0.3085616388  0.2948913123 -0.6717042455
+C  -0.6364137221 -0.0971435367  0.1991657906
+O  -0.3951980892 -0.5237110791  1.3120821451
+N  -1.9161010615  0.0084000202 -0.2299030125
+H   1.6851492866  0.6775993491  0.8345768545
+H   2.3272756680  0.4821003907 -0.8353785617
+H   1.7777165992 -0.9393422278  0.1200044540
+H  -2.2474914669  0.3110717105 -1.1303701247
+H  -2.5151257455 -0.3319198291  0.5023223413
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0015_xi_-1.2480_qNH_1.005_qOH_2.253.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0015_xi_-1.2480_qNH_1.005_qOH_2.253.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b4308d6b3267738785ca0eb7919d296ac63627bc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0015_xi_-1.2480_qNH_1.005_qOH_2.253.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=15 xi=-1.24795467 q_nh=1.00545200 q_oh=2.25340667
+C   1.6119035711  0.1175358307 -0.0986791344
+O   0.3125058842  0.2968722483 -0.6787123044
+C  -0.6347126589 -0.0950084549  0.1886213983
+O  -0.3962282234 -0.5193786928  1.3033708257
+N  -1.9161170295  0.0027571658 -0.2350864563
+H   1.6794663916  0.6770886586  0.8371333945
+H   2.3337658975  0.4791009078 -0.8280791489
+H   1.7728822494 -0.9401433968  0.1245150718
+H  -2.2653380875  0.3149344601 -1.1256294588
+H  -2.4981279945 -0.3337587269  0.5125458125
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0016_xi_-1.2244_qNH_1.006_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0016_xi_-1.2244_qNH_1.006_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8721f9806e36f41d2a082fb1b206a68d8f905805
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0016_xi_-1.2244_qNH_1.006_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=16 xi=-1.22438306 q_nh=1.00553211 q_oh=2.22991517
+C   1.6159174968  0.1119543810 -0.0915951805
+O   0.3204543296  0.2960735103 -0.6804519470
+C  -0.6294577060 -0.0966185268  0.1824079164
+O  -0.3940966209 -0.5212826096  1.2981236613
+N  -1.9122892564 -0.0066725542 -0.2366506937
+H   1.6779138746  0.6695754320  0.8457497658
+H   2.3443379294  0.4718894391 -0.8149429185
+H   1.7708703744 -0.9465859343  0.1317601516
+H  -2.2793708915  0.3171316940 -1.1159074984
+H  -2.4779970490 -0.3372220940  0.5261117328
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0017_xi_-1.1763_qNH_1.008_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0017_xi_-1.1763_qNH_1.008_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b432bc6cec47c0b25fa8e590f29c110d58f0cf64
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0017_xi_-1.1763_qNH_1.008_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=17 xi=-1.17628980 q_nh=1.00816688 q_oh=2.18445668
+C   1.6110344370  0.1153869942 -0.0938759193
+O   0.3186827299  0.3004822998 -0.6893462803
+C  -0.6348757286 -0.0910635672  0.1676795808
+O  -0.4086277282 -0.5167049087  1.2859668852
+N  -1.9184325767  0.0041212460 -0.2436618433
+H   1.6692300168  0.6731683881  0.8436429651
+H   2.3418680853  0.4752632219 -0.8145648702
+H   1.7647094113 -0.9433400415  0.1295304661
+H  -2.2898705688  0.3200492149 -1.1248173696
+H  -2.4537180781 -0.3373628476  0.5394463854
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0018_xi_-1.1304_qNH_1.011_qOH_2.141.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0018_xi_-1.1304_qNH_1.011_qOH_2.141.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a1c9309f8f1c9f3488043a6831e3c43c75152b28
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0018_xi_-1.1304_qNH_1.011_qOH_2.141.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=18 xi=-1.13036979 q_nh=1.01080658 q_oh=2.14117637
+C   1.6097566448  0.1145728156 -0.0918027458
+O   0.3202980834  0.3021251125 -0.6928532509
+C  -0.6367251696 -0.0877989254  0.1587478267
+O  -0.4190107948 -0.5150871732  1.2791700618
+N  -1.9205984774  0.0052855128 -0.2477508045
+H   1.6653326913  0.6720521435  0.8460802161
+H   2.3428238247  0.4741075857 -0.8101391495
+H   1.7613238049 -0.9445948072  0.1310069915
+H  -2.2964408972  0.3201224310 -1.1283041159
+H  -2.4267597101 -0.3407846952  0.5558449704
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0019_xi_-1.0864_qNH_1.013_qOH_2.100.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0019_xi_-1.0864_qNH_1.013_qOH_2.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3db348ef31f438a3bdac4c3f6c3d146ef9cbb2a0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0019_xi_-1.0864_qNH_1.013_qOH_2.100.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=19 xi=-1.08639864 q_nh=1.01347655 q_oh=2.09987519
+C   1.6084756586  0.1138580799 -0.0897638888
+O   0.3218311521  0.3024842619 -0.6965716720
+C  -0.6384633654 -0.0858882425  0.1497838163
+O  -0.4288167264 -0.5140333599  1.2724978626
+N  -1.9227039035  0.0060999972 -0.2514681594
+H   1.6609377473  0.6717353245  0.8480877642
+H   2.3435792342  0.4731070316 -0.8059058771
+H   1.7587152976 -0.9454842678  0.1331681059
+H  -2.3028599869  0.3215343557 -1.1308557846
+H  -2.4006951074 -0.3434131806  0.5710278329
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0020_xi_-1.0443_qNH_1.016_qOH_2.060.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0020_xi_-1.0443_qNH_1.016_qOH_2.060.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ec02bbf639b894e07d20568e37c0798aed4d6aaa
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0020_xi_-1.0443_qNH_1.016_qOH_2.060.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=20 xi=-1.04429754 q_nh=1.01611447 q_oh=2.06041201
+C   1.6071951106  0.1125845153 -0.0880200749
+O   0.3230958501  0.3060367065 -0.6987658500
+C  -0.6404351945 -0.0785813267  0.1433874160
+O  -0.4382936834 -0.5087858754  1.2677814065
+N  -1.9246719654  0.0058582508 -0.2551566503
+H   1.6592447952  0.6702860861  0.8499852489
+H   2.3444092304  0.4698943068 -0.8027027695
+H   1.7535484890 -0.9474314556  0.1343499311
+H  -2.3090864209  0.3229215412 -1.1329978424
+H  -2.3750062110 -0.3527827491  0.5821391846
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0021_xi_-1.0039_qNH_1.019_qOH_2.023.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0021_xi_-1.0039_qNH_1.019_qOH_2.023.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c4162fcc8e3d1fed700e0bd3ca529772ac2e3527
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0021_xi_-1.0039_qNH_1.019_qOH_2.023.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=21 xi=-1.00389436 q_nh=1.01879041 q_oh=2.02268477
+C   1.6059295272  0.1116763040 -0.0861892677
+O   0.3243611525  0.3073147930 -0.7016056249
+C  -0.6421686675 -0.0752290138  0.1358461331
+O  -0.4471285697 -0.5066471384  1.2621296710
+N  -1.9267516793  0.0085806617 -0.2573198517
+H   1.6559619949  0.6695649995  0.8518416554
+H   2.3449794968  0.4682778756 -0.7990676842
+H   1.7503022076 -0.9486680840  0.1359678753
+H  -2.3151161870  0.3228740970 -1.1353341217
+H  -2.3503692755 -0.3577444947  0.5937312154
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0022_xi_-0.9651_qNH_1.021_qOH_1.987.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0022_xi_-0.9651_qNH_1.021_qOH_1.987.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..35b69cfc0e02a1a75e6db14928deffcd742074d8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0022_xi_-0.9651_qNH_1.021_qOH_1.987.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=22 xi=-0.96513363 q_nh=1.02145048 q_oh=1.98658411
+C   1.6046712618  0.1109978972 -0.0843243299
+O   0.3255283312  0.3084903799 -0.7042374534
+C  -0.6438233166 -0.0728369569  0.1283252477
+O  -0.4554352696 -0.5056835925  1.2563011165
+N  -1.9285188468  0.0069234761 -0.2608750559
+H   1.6524630371  0.6687159116  0.8539527097
+H   2.3453763332  0.4675486112 -0.7952461626
+H   1.7475513794 -0.9497029118  0.1371559423
+H  -2.3210420285  0.3235616583 -1.1371121890
+H  -2.3267708812 -0.3580144732  0.6060601745
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0023_xi_-0.9279_qNH_1.024_qOH_1.952.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0023_xi_-0.9279_qNH_1.024_qOH_1.952.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..05bc32096f8c3252ea81990e6791938fca1ee8cb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0023_xi_-0.9279_qNH_1.024_qOH_1.952.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=23 xi=-0.92788737 q_nh=1.02414110 q_oh=1.95202846
+C   1.6034293127  0.1102557928 -0.0825316528
+O   0.3265994145  0.3097985509 -0.7065906261
+C  -0.6454637870 -0.0701447065  0.1212881020
+O  -0.4633233986 -0.5042599965  1.2509162640
+N  -1.9302436726  0.0058860639 -0.2639097177
+H   1.6493127662  0.6678517810  0.8559412930
+H   2.3456806562  0.4666110503 -0.7916723090
+H   1.7446781841 -0.9508177053  0.1382707339
+H  -2.3268232415  0.3240019521 -1.1387171477
+H  -2.3038462339 -0.3591827826  0.6170050605
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0024_xi_-0.8921_qNH_1.027_qOH_1.919.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0024_xi_-0.8921_qNH_1.027_qOH_1.919.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..26da71e10ace5f4b5f5bcd6915dada32b4146657
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0024_xi_-0.8921_qNH_1.027_qOH_1.919.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=24 xi=-0.89214433 q_nh=1.02679846 q_oh=1.91894280
+C   1.6061731338  0.1052386391 -0.0763071974
+O   0.3316785397  0.3059777620 -0.7047775279
+C  -0.6431206935 -0.0721373873  0.1185921829
+O  -0.4670660487 -0.5063887055  1.2502508428
+N  -1.9280597728  0.0034190334 -0.2616110774
+H   1.6499235485  0.6635552300  0.8618676693
+H   2.3499570248  0.4609626492 -0.7838921750
+H   1.7460274427 -0.9559825293  0.1447365321
+H  -2.3284438555  0.3216243556 -1.1355830114
+H  -2.2776864181 -0.3660736716  0.6303258230
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0025_xi_-0.8320_qNH_1.039_qOH_1.871.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0025_xi_-0.8320_qNH_1.039_qOH_1.871.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..669760868f423d90b6f290a3e6b46eb9ac0e264a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0025_xi_-0.8320_qNH_1.039_qOH_1.871.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=25 xi=-0.83200388 q_nh=1.03865465 q_oh=1.87065853
+C   1.6011529495  0.1087018400 -0.0791664541
+O   0.3284195064  0.3096142357 -0.7112721384
+C  -0.6512678173 -0.0666609307  0.1049311005
+O  -0.4858881713 -0.5020955316  1.2406902458
+N  -1.9362312226  0.0088334742 -0.2695346891
+H   1.6435151727  0.6676963990  0.8586424424
+H   2.3462179580  0.4644361207 -0.7856382728
+H   1.7412100437 -0.9524576898  0.1418947120
+H  -2.3330726785  0.3287383422 -1.1457175910
+H  -2.2540557407 -0.3668062596  0.6451706447
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0026_xi_-0.7743_qNH_1.051_qOH_1.825.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0026_xi_-0.7743_qNH_1.051_qOH_1.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f519e7b321a5b26cf6cd017b2682b62dc8f41157
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0026_xi_-0.7743_qNH_1.051_qOH_1.825.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=26 xi=-0.77434324 q_nh=1.05069980 q_oh=1.82504305
+C   1.6000490190  0.1082754694 -0.0777155764
+O   0.3287432227  0.3099739910 -0.7125304719
+C  -0.6555686451 -0.0651592844  0.0965006563
+O  -0.4999176645 -0.5031606938  1.2355971640
+N  -1.9403939401  0.0115223641 -0.2723771064
+H   1.6415358653  0.6670674342  0.8602270053
+H   2.3460217648  0.4646801914 -0.7831318457
+H   1.7404689623 -0.9530464447  0.1421808021
+H  -2.3330449102  0.3287673844 -1.1526305749
+H  -2.2278936743 -0.3689204116  0.6638799475
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0027_xi_-0.7189_qNH_1.063_qOH_1.782.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0027_xi_-0.7189_qNH_1.063_qOH_1.782.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d8e5dc6971b1c0b248028058626871abd5ccfbd9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0027_xi_-0.7189_qNH_1.063_qOH_1.782.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=27 xi=-0.71890411 q_nh=1.06295834 q_oh=1.78186245
+C   1.5989331397  0.1073965771 -0.0765176140
+O   0.3286997239  0.3119510836 -0.7126199663
+C  -0.6601883983 -0.0592283851  0.0905992926
+O  -0.5134447455 -0.4995057520  1.2329495866
+N  -1.9441978789  0.0102783011 -0.2765961056
+H   1.6418215874  0.6665969417  0.8610918034
+H   2.3456843708  0.4625083831 -0.7820023913
+H   1.7378807174 -0.9542212786  0.1427280171
+H  -2.3326756716  0.3322830110 -1.1582056302
+H  -2.2025128449 -0.3780588819  0.6785730078
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0028_xi_-0.6655_qNH_1.075_qOH_1.741.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0028_xi_-0.6655_qNH_1.075_qOH_1.741.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7ca72adc180ec34a0f11d944c5f9b15285a2ac4e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0028_xi_-0.6655_qNH_1.075_qOH_1.741.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=28 xi=-0.66550374 q_nh=1.07542880 q_oh=1.74093254
+C   1.5978151976  0.1068158682 -0.0752631588
+O   0.3284845085  0.3117665284 -0.7130609407
+C  -0.6647137846 -0.0568821002  0.0840176042
+O  -0.5261533697 -0.4986998038  1.2297414791
+N  -1.9480085106  0.0112573157 -0.2798609450
+H   1.6408776899  0.6669059808  0.8617803604
+H   2.3449324206  0.4616716840 -0.7807295804
+H   1.7371075247 -0.9547805890  0.1437100111
+H  -2.3318848925  0.3354963360 -1.1639043711
+H  -2.1784567838 -0.3835512202  0.6935695410
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0029_xi_-0.6140_qNH_1.088_qOH_1.702.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0029_xi_-0.6140_qNH_1.088_qOH_1.702.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5108206d15e544d4eb291eabf27427d430e9d0d2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0029_xi_-0.6140_qNH_1.088_qOH_1.702.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=29 xi=-0.61395667 q_nh=1.08811721 q_oh=1.70207388
+C   1.5966900644  0.1062489100 -0.0740625690
+O   0.3279981212  0.3119042808 -0.7128963809
+C  -0.6693280051 -0.0545294679  0.0781254230
+O  -0.5382150153 -0.4982648184  1.2269261722
+N  -1.9517227700  0.0128278035 -0.2828552595
+H   1.6403672980  0.6669039480  0.8625878574
+H   2.3438891293  0.4611056409 -0.7796820746
+H   1.7364056390 -0.9554279831  0.1440916003
+H  -2.3305975798  0.3375124594 -1.1701323303
+H  -2.1554868817 -0.3882807733  0.7078975615
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0030_xi_-0.5641_qNH_1.101_qOH_1.665.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0030_xi_-0.5641_qNH_1.101_qOH_1.665.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f66c64b02cb99cb4585fb4faa75dfd46856b4e2a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0030_xi_-0.5641_qNH_1.101_qOH_1.665.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=30 xi=-0.56409168 q_nh=1.10103080 q_oh=1.66512249
+C   1.5955600610  0.1057239083 -0.0728985075
+O   0.3272808299  0.3118165353 -0.7123747938
+C  -0.6740051933 -0.0527066651  0.0726639044
+O  -0.5496708305 -0.4983224913  1.2244247536
+N  -1.9553421491  0.0148524318 -0.2856749686
+H   1.6399950651  0.6669535291  0.8633453070
+H   2.3425601462  0.4608130921 -0.7788518985
+H   1.7360409471 -0.9560196860  0.1442782989
+H  -2.3288827481  0.3391887397 -1.1765817197
+H  -2.1335361285 -0.3922993938  0.7216696241
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0031_xi_-0.5158_qNH_1.114_qOH_1.630.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0031_xi_-0.5158_qNH_1.114_qOH_1.630.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..34a9de7ee5f7f7d7611df120f2fa44da7a5529ff
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0031_xi_-0.5158_qNH_1.114_qOH_1.630.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=31 xi=-0.51575098 q_nh=1.11417720 q_oh=1.62992818
+C   1.5944240185  0.1052073662 -0.0717792825
+O   0.3263483810  0.3114328214 -0.7115538345
+C  -0.6787628656 -0.0511293418  0.0676999537
+O  -0.5605964782 -0.4981934695  1.2224740255
+N  -1.9588024524  0.0160844708 -0.2888416456
+H   1.6398467492  0.6673067638  0.8638682750
+H   2.3409802989  0.4604405132 -0.7783695773
+H   1.7358801128 -0.9565374466  0.1445964716
+H  -2.3268303299  0.3418439907 -1.1827674673
+H  -2.1124874344 -0.3964556682  0.7346730815
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0032_xi_-0.4688_qNH_1.128_qOH_1.596.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0032_xi_-0.4688_qNH_1.128_qOH_1.596.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ce2653aa43e7d07b2c6d2f7a50f15d05f5f8c5ce
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0032_xi_-0.4688_qNH_1.128_qOH_1.596.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=32 xi=-0.46878988 q_nh=1.12756474 q_oh=1.59635462
+C   1.5973104741  0.1008232017 -0.0664529622
+O   0.3292674230  0.3069628949 -0.7062317061
+C  -0.6795670578 -0.0539496169  0.0672260820
+O  -0.5670354399 -0.5024008607  1.2249394803
+N  -1.9580905892  0.0129937660 -0.2881804296
+H   1.6438083667  0.6637787340  0.8685998828
+H   2.3432042837  0.4564225408 -0.7737984070
+H   1.7400371165 -0.9609148403  0.1489576290
+H  -2.3203065976  0.3406541456 -1.1850311911
+H  -2.0883826443 -0.4031420373  0.7516547567
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0033_xi_-0.4032_qNH_1.154_qOH_1.557.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0033_xi_-0.4032_qNH_1.154_qOH_1.557.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bc3d2d5d4c63d181c4213fe03f5cf68f4b13d21d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0033_xi_-0.4032_qNH_1.154_qOH_1.557.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=33 xi=-0.40316034 q_nh=1.15390013 q_oh=1.55706047
+C   1.5929508221  0.1043549220 -0.0698304901
+O   0.3257489099  0.3109627239 -0.7109259511
+C  -0.6884226842 -0.0470611885  0.0549890237
+O  -0.5850872264 -0.4983926246  1.2185177334
+N  -1.9645556980  0.0203158427 -0.2985400555
+H   1.6395018035  0.6677750398  0.8648823969
+H   2.3394957590  0.4597780347 -0.7769719444
+H   1.7358062263 -0.9574045766  0.1452432619
+H  -2.3227387408  0.3466474871 -1.1952255676
+H  -2.0726991716 -0.4069756605  0.7678615929
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0034_xi_-0.3376_qNH_1.180_qOH_1.518.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0034_xi_-0.3376_qNH_1.180_qOH_1.518.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..79898afdae50ff17f5bf0f64d3a88283b4cf755b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0034_xi_-0.3376_qNH_1.180_qOH_1.518.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=34 xi=-0.33756054 q_nh=1.18036611 q_oh=1.51792665
+C   1.5925719777  0.1039762548 -0.0690848406
+O   0.3260045220  0.3112621925 -0.7109169897
+C  -0.6935278551 -0.0445637749  0.0472332669
+O  -0.5988896846 -0.4982887868  1.2165061050
+N  -1.9670638258  0.0234061462 -0.3049149325
+H   1.6393174130  0.6675383826  0.8655021294
+H   2.3395299004  0.4596535375 -0.7759977610
+H   1.7355850130 -0.9578428087  0.1451974793
+H  -2.3208489520  0.3484844828 -1.2017414967
+H  -2.0526785087 -0.4136256260  0.7882170400
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0035_xi_-0.2724_qNH_1.207_qOH_1.479.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0035_xi_-0.2724_qNH_1.207_qOH_1.479.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cfaa1183e1a00e5edc46c09953b1a3b5ab2b907a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0035_xi_-0.2724_qNH_1.207_qOH_1.479.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=35 xi=-0.27241618 q_nh=1.20682698 q_oh=1.47924316
+C   1.5921254191  0.1036467189 -0.0683545424
+O   0.3260329485  0.3114817970 -0.7105003417
+C  -0.6988949668 -0.0420043427  0.0399963317
+O  -0.6123852959 -0.4986539954  1.2145764114
+N  -1.9696685301  0.0267765696 -0.3111800799
+H   1.6392450033  0.6673109972  0.8661150367
+H   2.3393408193  0.4595613753 -0.7752247840
+H   1.7354304441 -0.9582674181  0.1450658714
+H  -2.3186990290  0.3500225620 -1.2086811572
+H  -2.0325268126 -0.4198742638  0.8081872541
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0036_xi_-0.2076_qNH_1.233_qOH_1.441.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0036_xi_-0.2076_qNH_1.233_qOH_1.441.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a729bc3b365b1afbcd3b42d275625a1ad0349a98
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0036_xi_-0.2076_qNH_1.233_qOH_1.441.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=36 xi=-0.20764930 q_nh=1.23325052 q_oh=1.44089982
+C   1.5916091719  0.1033100562 -0.0676384546
+O   0.3258767459  0.3112259151 -0.7099774228
+C  -0.7045385840 -0.0393723929  0.0332468199
+O  -0.6256407210 -0.4986396145  1.2130542075
+N  -1.9722429352  0.0279478478 -0.3182633706
+H   1.6391531119  0.6675247032  0.8664273679
+H   2.3390116432  0.4591993929 -0.7746769144
+H   1.7353436457 -0.9585790173  0.1453095088
+H  -2.3164299110  0.3536102061 -1.2150979515
+H  -2.0121421673 -0.4262270966  0.8276162098
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0037_xi_-0.1433_qNH_1.260_qOH_1.403.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0037_xi_-0.1433_qNH_1.260_qOH_1.403.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4c81182d897a0d6f6c930cf73f6a349b43e9110e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0037_xi_-0.1433_qNH_1.260_qOH_1.403.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=37 xi=-0.14328582 q_nh=1.25967994 q_oh=1.40296575
+C   1.5910242784  0.1029894788 -0.0669927354
+O   0.3255430320  0.3105928593 -0.7092752368
+C  -0.7104327063 -0.0372130112  0.0268565494
+O  -0.6386365754 -0.4984413152  1.2119324968
+N  -1.9748893232  0.0300966150 -0.3249821069
+H   1.6390626726  0.6679577365  0.8665634997
+H   2.3384912529  0.4587954507 -0.7743497062
+H   1.7353368264 -0.9588362902  0.1457853718
+H  -2.3139595726  0.3573394018 -1.2217936426
+H  -1.9915398849 -0.4332809253  0.8462555102
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0038_xi_-0.0792_qNH_1.286_qOH_1.365.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0038_xi_-0.0792_qNH_1.286_qOH_1.365.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0d70e72debd807af09be73c7486807f42ea7df0c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0038_xi_-0.0792_qNH_1.286_qOH_1.365.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=38 xi=-0.07921889 q_nh=1.28618810 q_oh=1.36540699
+C   1.5903507623  0.1026850437 -0.0663127478
+O   0.3249608958  0.3100284630 -0.7080788038
+C  -0.7166345589 -0.0351311239  0.0210519274
+O  -0.6513280965 -0.4989268312  1.2108397353
+N  -1.9775180564  0.0316436110 -0.3320452778
+H   1.6391105687  0.6681967960  0.8667999274
+H   2.3377010623  0.4586775805 -0.7740897902
+H   1.7353897977 -0.9591049700  0.1458150758
+H  -2.3111975031  0.3608496382 -1.2289338285
+H  -1.9708348719 -0.4389182073  0.8649537822
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0039_xi_-0.0155_qNH_1.313_qOH_1.328.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0039_xi_-0.0155_qNH_1.313_qOH_1.328.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c23add25cf2ea98ff70eec58b94ef98b8401ad3d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0039_xi_-0.0155_qNH_1.313_qOH_1.328.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=39 xi=-0.01553698 q_nh=1.31266033 q_oh=1.32819731
+C   1.5896099334  0.1024023633 -0.0656719559
+O   0.3241949257  0.3091982685 -0.7067322755
+C  -0.7230430699 -0.0336827969  0.0154526076
+O  -0.6638080999 -0.4991281858  1.2101870788
+N  -1.9802330333  0.0329345827 -0.3392011807
+H   1.6391134687  0.6686605356  0.8668896815
+H   2.3367292376  0.4584967061 -0.7740409497
+H   1.7355433703 -0.9592849100  0.1460518320
+H  -2.3081601823  0.3651640976 -1.2360131375
+H  -1.9499465503 -0.4447606611  0.8830782993
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0040_xi_0.0479_qNH_1.339_qOH_1.291.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0040_xi_0.0479_qNH_1.339_qOH_1.291.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..154ec588b9b87819bc5fd8ee89fd51994c406869
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0040_xi_0.0479_qNH_1.339_qOH_1.291.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=40 xi=0.04794315 q_nh=1.33930094 q_oh=1.29135779
+C   1.5929032638  0.0982637130 -0.0609576988
+O   0.3272913024  0.3049488801 -0.7006983544
+C  -0.7256137743 -0.0359741122  0.0145717838
+O  -0.6719602529 -0.5038117542  1.2136524289
+N  -1.9790301945  0.0327444355 -0.3413404665
+H   1.6434457472  0.6649663391  0.8711965536
+H   2.3396139643  0.4546743616 -0.7699931936
+H   1.7396875922 -0.9633988869  0.1498786186
+H  -2.3006548341  0.3633350139 -1.2400419749
+H  -1.9249456466 -0.4540921952  0.9051714501
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0041_xi_0.1071_qNH_1.366_qOH_1.259.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0041_xi_0.1071_qNH_1.366_qOH_1.259.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..757ba4b37e07b922cd0116bbc3fd2f63b9a519d0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0041_xi_0.1071_qNH_1.366_qOH_1.259.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=41 xi=0.10712707 q_nh=1.36588304 q_oh=1.25875597
+C   1.5885271419  0.1016652489 -0.0644279737
+O   0.3242982974  0.3103736092 -0.7059017623
+C  -0.7345601494 -0.0273633587  0.0029219269
+O  -0.6869201662 -0.4984417016  1.2065552158
+N  -1.9858513596  0.0354017736 -0.3519161015
+H   1.6393896230  0.6679275491  0.8680190467
+H   2.3368841416  0.4577503105 -0.7722781508
+H   1.7344852127 -0.9602673670  0.1457086221
+H  -2.3043068025  0.3694812452 -1.2488418564
+H  -1.9119459388 -0.4565273093  0.9201610332
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0042_xi_0.1670_qNH_1.395_qOH_1.228.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0042_xi_0.1670_qNH_1.395_qOH_1.228.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8ed255d878b10899d1d6cac02c0a1a89ff68ced9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0042_xi_0.1670_qNH_1.395_qOH_1.228.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=42 xi=0.16700235 q_nh=1.39478840 q_oh=1.22778605
+C   1.5879481279  0.1013928272 -0.0637139526
+O   0.3246503604  0.3097494621 -0.7067482042
+C  -0.7398847798 -0.0257000740 -0.0045387782
+O  -0.6966570953 -0.4989308759  1.2039818961
+N  -1.9888027125  0.0415405623 -0.3569008607
+H   1.6385313428  0.6682621787  0.8683740532
+H   2.3372343595  0.4574256756 -0.7709992654
+H   1.7346949121 -0.9604246903  0.1465244389
+H  -2.3025706310  0.3707299837 -1.2556300064
+H  -1.8951438841 -0.4640450495  0.9396506792
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0043_xi_0.2259_qNH_1.424_qOH_1.198.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0043_xi_0.2259_qNH_1.424_qOH_1.198.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0aad97755db0d8d05d3d6a05ecf8baebfe51609f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0043_xi_0.2259_qNH_1.424_qOH_1.198.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=43 xi=0.22587622 q_nh=1.42404136 q_oh=1.19816513
+C   1.5873006231  0.1010874703 -0.0630960726
+O   0.3247141441  0.3097715024 -0.7070019256
+C  -0.7454322044 -0.0232358230 -0.0111321784
+O  -0.7059550656 -0.4984309827  1.2022321107
+N  -1.9914574050  0.0438026054 -0.3636613123
+H   1.6383026467  0.6683893009  0.8687246973
+H   2.3373485789  0.4568729701 -0.7700889526
+H   1.7344644192 -0.9607146944  0.1470069790
+H  -2.3003963825  0.3738404044 -1.2621244618
+H  -1.8788893545 -0.4713827534  0.9591411163
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0044_xi_0.2846_qNH_1.454_qOH_1.170.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0044_xi_0.2846_qNH_1.454_qOH_1.170.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6ae8d501759c7340042789f558b22a1a77d8ff1c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0044_xi_0.2846_qNH_1.454_qOH_1.170.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=44 xi=0.28457589 q_nh=1.45441384 q_oh=1.16983795
+C   1.5865139346  0.1008142037 -0.0625382891
+O   0.3243443013  0.3096271110 -0.7067651361
+C  -0.7512759632 -0.0214669129 -0.0172579198
+O  -0.7145939946 -0.4986541311  1.2008397217
+N  -1.9940115435  0.0462210391 -0.3710346433
+H   1.6381049837  0.6683230170  0.8691427889
+H   2.3369623370  0.4568258455 -0.7693826604
+H   1.7344912321 -0.9609886907  0.1470658067
+H  -2.2974420264  0.3769813398 -1.2694811610
+H  -1.8630932610 -0.4776828214  0.9794114925
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0045_xi_0.3433_qNH_1.486_qOH_1.143.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0045_xi_0.3433_qNH_1.486_qOH_1.143.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9f3de1917c34f8d245c1f50b16fabd0d0b89ee38
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0045_xi_0.3433_qNH_1.486_qOH_1.143.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=45 xi=0.34327365 q_nh=1.48598583 q_oh=1.14271218
+C   1.5855791759  0.1005769600 -0.0620350421
+O   0.3235484973  0.3091913099 -0.7061090008
+C  -0.7574376333 -0.0201534546 -0.0228517008
+O  -0.7226360451 -0.4989722550  1.2000253409
+N  -1.9964922172  0.0491817523 -0.3788906590
+H   1.6379988256  0.6684915164  0.8693709457
+H   2.3361169535  0.4567672165 -0.7690837215
+H   1.7346458527 -0.9611648082  0.1471820048
+H  -2.2937218689  0.3805775836 -1.2775480610
+H  -1.8476015406 -0.4844958208  0.9999398939
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0046_xi_0.4022_qNH_1.519_qOH_1.117.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0046_xi_0.4022_qNH_1.519_qOH_1.117.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..608727a03902f7ddb2cf4444c2532897685114c7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0046_xi_0.4022_qNH_1.519_qOH_1.117.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=46 xi=0.40215518 q_nh=1.51884736 q_oh=1.11669218
+C   1.5844866686  0.1003390283 -0.0616011534
+O   0.3222965811  0.3090438808 -0.7048089990
+C  -0.7639633703 -0.0186392700 -0.0276727303
+O  -0.7301210781 -0.4993157422  1.1998022311
+N  -1.9989034041  0.0528069592 -0.3872102505
+H   1.6382546136  0.6684552389  0.8696230255
+H   2.3348052211  0.4567610417 -0.7691537314
+H   1.7346435173 -0.9614076678  0.1468853922
+H  -2.2891429641  0.3836806136 -1.2867178596
+H  -1.8323557852 -0.4917240824  1.0208540755
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0047_xi_0.4614_qNH_1.553_qOH_1.092.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0047_xi_0.4614_qNH_1.553_qOH_1.092.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4b43869d4a795e3c43f235973e9229103b1f708e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0047_xi_0.4614_qNH_1.553_qOH_1.092.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=47 xi=0.46141602 q_nh=1.55310037 q_oh=1.09168435
+C   1.5832260034  0.1001047211 -0.0612365236
+O   0.3205972515  0.3088109937 -0.7030236093
+C  -0.7708549036 -0.0172618579 -0.0318717214
+O  -0.7370753225 -0.4997670505  1.2001210961
+N  -2.0012093793  0.0563597783 -0.3963116987
+H   1.6386789366  0.6684000025  0.8697974816
+H   2.3330066019  0.4568825018 -0.7695676235
+H   1.7346559100 -0.9616425379  0.1463990285
+H  -2.2837243015  0.3871899621 -1.2966708326
+H  -1.8173007966 -0.4990765132  1.0423644031
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0048_xi_0.5212_qNH_1.589_qOH_1.068.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0048_xi_0.5212_qNH_1.589_qOH_1.068.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..31fb3f394c6748d8a952e1a8d0a047cb12b966fa
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0048_xi_0.5212_qNH_1.589_qOH_1.068.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=48 xi=0.52123968 q_nh=1.58884537 q_oh=1.06760568
+C   1.5858503138  0.0961017286 -0.0567495526
+O   0.3225642384  0.3036784367 -0.6970181663
+C  -0.7740237842 -0.0207128639 -0.0316888576
+O  -0.7394991397 -0.5038455105  1.2052030197
+N  -1.9993064235  0.0553254433 -0.4023992027
+H   1.6428995348  0.6653977015  0.8735946394
+H   2.3347853021  0.4530374418 -0.7662833848
+H   1.7390986347 -0.9654081864  0.1508404901
+H  -2.2734461223  0.3890273458 -1.3026704067
+H  -1.7982996874 -0.5106795995  1.0685406936
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0049_xi_0.5575_qNH_1.615_qOH_1.058.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0049_xi_0.5575_qNH_1.615_qOH_1.058.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..206610cbd59d71b5ab6beee50f279765b4340651
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0049_xi_0.5575_qNH_1.615_qOH_1.058.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=49 xi=0.55745009 q_nh=1.61524452 q_oh=1.05779443
+C   1.5801019795  0.0996122740 -0.0604682750
+O   0.3172388386  0.3076186638 -0.7018795901
+C  -0.7829203824 -0.0151461630 -0.0397342254
+O  -0.7431488895 -0.4990164165  1.1987521503
+N  -2.0064242011  0.0617272081 -0.4116917828
+H   1.6380964702  0.6692627267  0.8697047425
+H   2.3297267988  0.4562558152 -0.7696273186
+H   1.7341009505 -0.9618411660  0.1473463643
+H  -2.2723659297  0.3959321397 -1.3147432720
+H  -1.7944056350 -0.5144050819  1.0823412069
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0050_xi_0.5945_qNH_1.643_qOH_1.048.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0050_xi_0.5945_qNH_1.643_qOH_1.048.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..af244de22835c28b4473c2ad213ec419b3ef9b69
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0050_xi_0.5945_qNH_1.643_qOH_1.048.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=50 xi=0.59449837 q_nh=1.64261621 q_oh=1.04811783
+C   1.5783147613  0.0992874261 -0.0600651507
+O   0.3157812483  0.3082611849 -0.7022474948
+C  -0.7879430480 -0.0130120634 -0.0433267703
+O  -0.7426791636 -0.4979009794  1.1965880023
+N  -2.0094023342  0.0633576017 -0.4176489196
+H   1.6375720326  0.6688760063  0.8701704678
+H   2.3285504212  0.4558081064 -0.7688471371
+H   1.7329028666 -0.9622316479  0.1474675351
+H  -2.2669339959  0.3990451142 -1.3230938156
+H  -1.7861627883 -0.5214907488  1.1010032828
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0051_xi_0.6325_qNH_1.671_qOH_1.039.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0051_xi_0.6325_qNH_1.671_qOH_1.039.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9aae456438189a8dff8256579a576410410cbc79
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0051_xi_0.6325_qNH_1.671_qOH_1.039.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=51 xi=0.63245286 q_nh=1.67102559 q_oh=1.03857273
+C   1.5764298291  0.0990014038 -0.0596461509
+O   0.3141705082  0.3084456370 -0.7026378131
+C  -0.7930940438 -0.0118359713 -0.0471264554
+O  -0.7421288362 -0.4974017771  1.1942914652
+N  -2.0123665089  0.0651263495 -0.4240071641
+H   1.6367026031  0.6685768811  0.8706364412
+H   2.3271645273  0.4556764269 -0.7680297794
+H   1.7320210817 -0.9625188822  0.1476215615
+H  -2.2612654456  0.4027428252 -1.3316499213
+H  -1.7776337149 -0.5278128930  1.1205478163
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0052_xi_0.6714_qNH_1.701_qOH_1.029.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0052_xi_0.6714_qNH_1.701_qOH_1.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5d53e1f56cf6e2dffe2b14d3359f15c27d7bb5fb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0052_xi_0.6714_qNH_1.701_qOH_1.029.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=52 xi=0.67139027 q_nh=1.70054559 q_oh=1.02915531
+C   1.5744315601  0.0987560586 -0.0592096382
+O   0.3124079441  0.3078336049 -0.7031926529
+C  -0.7984017016 -0.0113967400 -0.0510504105
+O  -0.7415556917 -0.4964595088  1.1922701090
+N  -2.0153415466  0.0672940342 -0.4306852954
+H   1.6355437977  0.6690414797  0.8706869260
+H   2.3255868671  0.4551528462 -0.7674954216
+H   1.7313433459 -0.9625568676  0.1486146378
+H  -2.2553641441  0.4078367369 -1.3401241030
+H  -1.7686504308 -0.5355016441  1.1401858490
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0053_xi_0.7114_qNH_1.731_qOH_1.020.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0053_xi_0.7114_qNH_1.731_qOH_1.020.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..993366d8cc1c9892727d5f81bb6456a886a521d8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0053_xi_0.7114_qNH_1.731_qOH_1.020.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=53 xi=0.71139456 q_nh=1.73125637 q_oh=1.01986182
+C   1.5723050762  0.0984889888 -0.0587879034
+O   0.3104046678  0.3080390081 -0.7032551316
+C  -0.8039530013 -0.0102606776 -0.0545222238
+O  -0.7409410882 -0.4955272601  1.1903547947
+N  -2.0183203392  0.0699961520 -0.4376586649
+H   1.6347162117  0.6688650290  0.8710703987
+H   2.3238060666  0.4547443881 -0.7669861638
+H   1.7302598489 -0.9627984927  0.1488653657
+H  -2.2490256007  0.4116321494 -1.3495920179
+H  -1.7592518416 -0.5431792850  1.1605115463
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0054_xi_0.7526_qNH_1.763_qOH_1.011.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0054_xi_0.7526_qNH_1.763_qOH_1.011.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9a7c457a9d35a2d7184fbf73021422720bda6f6c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0054_xi_0.7526_qNH_1.763_qOH_1.011.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=54 xi=0.75255409 q_nh=1.76324291 q_oh=1.01068882
+C   1.5700475208  0.0982321151 -0.0583606411
+O   0.3082208674  0.3075882475 -0.7034189286
+C  -0.8097043409 -0.0095329870 -0.0579802982
+O  -0.7403160856 -0.4941810745  1.1887027477
+N  -2.0213302745  0.0735896423 -0.4448141932
+H   1.6336706850  0.6693530371  0.8710619290
+H   2.3218182870  0.4539664251 -0.7667429420
+H   1.7292424962 -0.9628586821  0.1498401829
+H  -2.2423518363  0.4162388199 -1.3592553764
+H  -1.7492973191 -0.5523955435  1.1809675199
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0055_xi_0.7950_qNH_1.797_qOH_1.002.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0055_xi_0.7950_qNH_1.797_qOH_1.002.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1b45c42824d9935c3719783fd4a641f466936f42
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0055_xi_0.7950_qNH_1.797_qOH_1.002.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=55 xi=0.79495618 q_nh=1.79659067 q_oh=1.00163449
+C   1.5676498397  0.0979970569 -0.0579157247
+O   0.3058130266  0.3071528049 -0.7033900456
+C  -0.8156614302 -0.0094077622 -0.0614863919
+O  -0.7396253586 -0.4938756843  1.1867541186
+N  -2.0243636456  0.0781767992 -0.4521524853
+H   1.6323851484  0.6694264082  0.8713441750
+H   2.3195506893  0.4537662504 -0.7663515629
+H   1.7284047518 -0.9629613104  0.1502507504
+H  -2.2352312565  0.4201182868 -1.3697386445
+H  -1.7389217649 -0.5603928494  1.2026858109
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0056_xi_0.8387_qNH_1.831_qOH_0.993.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0056_xi_0.8387_qNH_1.831_qOH_0.993.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7d09e0f0e50c3f2511ba56b17ab680c65459ab95
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0056_xi_0.8387_qNH_1.831_qOH_0.993.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=56 xi=0.83871311 q_nh=1.83140690 q_oh=0.99269379
+C   1.5691427819  0.0938809988 -0.0532113653
+O   0.3071184180  0.3040319852 -0.6983547371
+C  -0.8178683841 -0.0121995565 -0.0599995112
+O  -0.7347585681 -0.4978285241  1.1891841113
+N  -2.0231345238  0.0753797164 -0.4569710164
+H   1.6355771958  0.6645881802  0.8764763929
+H   2.3210224635  0.4501563303 -0.7616246009
+H   1.7311540169 -0.9672396802  0.1536398959
+H  -2.2236845474  0.4212629059 -1.3758755592
+H  -1.7239129495 -0.5707748101  1.2303351225
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0057_xi_0.8665_qNH_1.857_qOH_0.991.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0057_xi_0.8665_qNH_1.857_qOH_0.991.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1dec2eca2b338cad8a0d708af48b58d3725f96fc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0057_xi_0.8665_qNH_1.857_qOH_0.991.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=57 xi=0.86649799 q_nh=1.85701564 q_oh=0.99051765
+C   1.5614479987  0.0975852571 -0.0578106375
+O   0.3000880422  0.3093218374 -0.7034752496
+C  -0.8260134304 -0.0071257938 -0.0657168084
+O  -0.7349736833 -0.4927378320  1.1832728178
+N  -2.0294141052  0.0805437587 -0.4666102104
+H   1.6283038166  0.6669691416  0.8727177106
+H   2.3138586387  0.4542977610 -0.7653327427
+H   1.7232936148 -0.9638603648  0.1478230670
+H  -2.2161894997  0.4274591933 -1.3889925229
+H  -1.7204013925 -0.5724529584  1.2441245761
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0058_xi_0.8952_qNH_1.884_qOH_0.988.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0058_xi_0.8952_qNH_1.884_qOH_0.988.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4ae270644f14d401200e638d568d6a262382f827
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0058_xi_0.8952_qNH_1.884_qOH_0.988.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=58 xi=0.89517057 q_nh=1.88351005 q_oh=0.98833949
+C   1.5577542982  0.0974523045 -0.0580145102
+O   0.2970609044  0.3102064056 -0.7043772342
+C  -0.8301800449 -0.0067163047 -0.0673550784
+O  -0.7311793115 -0.4921336698  1.1814473171
+N  -2.0316502888  0.0825638331 -0.4719962109
+H   1.6247296208  0.6657275487  0.8732423107
+H   2.3106598303  0.4547055572 -0.7646300878
+H   1.7197977375 -0.9642200293  0.1466157153
+H  -2.2045564552  0.4300985517 -1.3978092304
+H  -1.7124362907 -0.5776841971  1.2628770088
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0059_xi_0.9247_qNH_1.911_qOH_0.986.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0059_xi_0.9247_qNH_1.911_qOH_0.986.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..184573aa27efc7a0ab631479bd9d1a7674e66821
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0059_xi_0.9247_qNH_1.911_qOH_0.986.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=59 xi=0.92474832 q_nh=1.91091259 q_oh=0.98616427
+C   1.5540023833  0.0973463190 -0.0581747798
+O   0.2940173533  0.3097924189 -0.7057393860
+C  -0.8344223026 -0.0073880836 -0.0694152997
+O  -0.7275035430 -0.4911551920  1.1797096531
+N  -2.0340566532  0.0879873593 -0.4764663098
+H   1.6206576405  0.6656283526  0.8731603367
+H   2.3074055652  0.4546497377 -0.7641277946
+H   1.7167171045 -0.9642397582  0.1466958250
+H  -2.1929097698  0.4326609624 -1.4068155052
+H  -1.7039077782 -0.5852821161  1.2811732604
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0060_xi_0.9553_qNH_1.939_qOH_0.984.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0060_xi_0.9553_qNH_1.939_qOH_0.984.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d0dfa6d5d14ffd94868858ad2f9b0546abe35eac
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0060_xi_0.9553_qNH_1.939_qOH_0.984.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=60 xi=0.95528725 q_nh=1.93926515 q_oh=0.98397790
+C   1.5501728164  0.0971557761 -0.0583615660
+O   0.2907892167  0.3111895572 -0.7062815851
+C  -0.8389278689 -0.0058521292 -0.0705648125
+O  -0.7239512328 -0.4900990098  1.1779851359
+N  -2.0361697255  0.0886752948 -0.4831953910
+H   1.6174376684  0.6642228134  0.8737288471
+H   2.3040807385  0.4547421272 -0.7635270090
+H   1.7127374171 -0.9647356402  0.1453673251
+H  -2.1811583408  0.4357744671 -1.4158562662
+H  -1.6950106891 -0.5910732565  1.3007053217
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0061_xi_0.9868_qNH_1.969_qOH_0.982.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0061_xi_0.9868_qNH_1.969_qOH_0.982.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5b6031031ddca0f31b202fcf62b985ae283fb657
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0061_xi_0.9868_qNH_1.969_qOH_0.982.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=61 xi=0.98683164 q_nh=1.96862738 q_oh=0.98179574
+C   1.5462730644  0.0969642752 -0.0585302483
+O   0.2875325153  0.3110315938 -0.7073841151
+C  -0.8435105881 -0.0057829643 -0.0722786194
+O  -0.7205661447 -0.4880509198  1.1765974787
+N  -2.0382805210  0.0896257068 -0.4902537050
+H   1.6136620143  0.6641751619  0.8735225635
+H   2.3006768152  0.4542750377 -0.7632006338
+H   1.7091764814 -0.9648517713  0.1456469247
+H  -2.1694678664  0.4413877206 -1.4241539654
+H  -1.6854957704 -0.5987738406  1.3200343201
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0062_xi_1.0195_qNH_1.999_qOH_0.980.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0062_xi_1.0195_qNH_1.999_qOH_0.980.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c827aeca1a07f246968797248900f63768109455
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0062_xi_1.0195_qNH_1.999_qOH_0.980.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=62 xi=1.01948139 q_nh=1.99909191 q_oh=0.97961052
+C   1.5422717804  0.0967159191 -0.0587065468
+O   0.2841070602  0.3119080455 -0.7079901627
+C  -0.8483110552 -0.0048340226 -0.0736192830
+O  -0.7173078696 -0.4859411962  1.1751956386
+N  -2.0403302238  0.0900818096 -0.4979684339
+H   1.6102669537  0.6631893085  0.8738094719
+H   2.2971519171  0.4541258961 -0.7627121766
+H   1.7051208593 -0.9652769737  0.1449205605
+H  -2.1575268512  0.4459369295 -1.4331191726
+H  -1.6754425708 -0.6059057157  1.3401901046
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0063_xi_1.0533_qNH_2.031_qOH_0.977.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0063_xi_1.0533_qNH_2.031_qOH_0.977.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dbe5552d2a9745863768f9e3586175be22f9d67b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0063_xi_1.0533_qNH_2.031_qOH_0.977.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=63 xi=1.05333586 q_nh=2.03075781 q_oh=0.97742195
+C   1.5381527193  0.0964701936 -0.0588573762
+O   0.2805376451  0.3128975440 -0.7084692788
+C  -0.8532996276 -0.0039352589 -0.0749483160
+O  -0.7141528172 -0.4842130833  1.1736051013
+N  -2.0424475910  0.0921510167 -0.5055461546
+H   1.6067643423  0.6620079486  0.8742400895
+H   2.2934755033  0.4541485244 -0.7621476363
+H   1.7009845791 -0.9657421771  0.1439653103
+H  -2.1452705290  0.4493720188 -1.4428052778
+H  -1.6647442243 -0.6131567268  1.3609635387
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0064_xi_1.0884_qNH_2.064_qOH_0.975.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0064_xi_1.0884_qNH_2.064_qOH_0.975.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5a6f8726f0649a80a2cd87536c7b6eb9bc1f9ff7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0064_xi_1.0884_qNH_2.064_qOH_0.975.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=64 xi=1.08843308 q_nh=2.06366373 q_oh=0.97523065
+C   1.5373687918  0.0928898902 -0.0546456187
+O   0.2804140812  0.3074936473 -0.7058018508
+C  -0.8549267020 -0.0087281240 -0.0728853529
+O  -0.7077712611 -0.4844518513  1.1767844575
+N  -2.0410470964  0.0894647611 -0.5098607811
+H   1.6056300475  0.6603343220  0.8773780321
+H   2.2931470782  0.4494055866 -0.7579334445
+H   1.7011093253 -0.9687994386  0.1505009919
+H  -2.1292103487  0.4464249615 -1.4496466506
+H  -1.6500336451 -0.6214339990  1.3876216078
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0065_xi_1.1102_qNH_2.085_qOH_0.975.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0065_xi_1.1102_qNH_2.085_qOH_0.975.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1984970f9092300db785271dd4c89c7ffda7ebfd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0065_xi_1.1102_qNH_2.085_qOH_0.975.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=65 xi=1.11015691 q_nh=2.08489496 q_oh=0.97473805
+C   1.5292176308  0.0971494266 -0.0589768268
+O   0.2738663095  0.3072864803 -0.7131900974
+C  -0.8609892634 -0.0076944448 -0.0785205024
+O  -0.7067707978 -0.4825715916  1.1707942189
+N  -2.0454393950  0.0974156943 -0.5174723602
+H   1.5958029468  0.6712517633  0.8691382338
+H   2.2851127443  0.4485358908 -0.7642850058
+H   1.6921730022 -0.9630303405  0.1545269726
+H  -2.1189665440  0.4602133432 -1.4572899113
+H  -1.6440066334 -0.6285562214  1.3952752786
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0066_xi_1.1334_qNH_2.107_qOH_0.974.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0066_xi_1.1334_qNH_2.107_qOH_0.974.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dc9362bf0798eaeb6eee415844548225b737f292
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0066_xi_1.1334_qNH_2.107_qOH_0.974.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=66 xi=1.13340168 q_nh=2.10726591 q_oh=0.97386423
+C   1.5244409902  0.0974212691 -0.0592051631
+O   0.2703885214  0.3100188731 -0.7136286064
+C  -0.8640789980 -0.0045169131 -0.0777261280
+O  -0.7024568092 -0.4851538493  1.1685678369
+N  -2.0461264990  0.0991103356 -0.5224955637
+H   1.5920303362  0.6726170953  0.8682106107
+H   2.2804299994  0.4459897911 -0.7653580055
+H   1.6842760989 -0.9628434830  0.1562105359
+H  -2.1047669499  0.4620828242 -1.4640008438
+H  -1.6341366900 -0.6347259429  1.4094253270
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0067_xi_1.1559_qNH_2.129_qOH_0.974.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0067_xi_1.1559_qNH_2.129_qOH_0.974.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1d1081f4d18375213343f35825bb2cacf53871be
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0067_xi_1.1559_qNH_2.129_qOH_0.974.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=67 xi=1.15589153 q_nh=2.12943945 q_oh=0.97354792
+C   1.5196953309  0.0977762250 -0.0593550234
+O   0.2672205653  0.3061433801 -0.7166326201
+C  -0.8669096670 -0.0065315146 -0.0789020272
+O  -0.6982524631 -0.4852982833  1.1673283667
+N  -2.0467968570  0.0992009289 -0.5280245026
+H   1.5859885730  0.6796730985  0.8640052096
+H   2.2757654534  0.4411035775 -0.7676184540
+H   1.6785345387 -0.9609786611  0.1642053035
+H  -2.0910366052  0.4747302871 -1.4665655572
+H  -1.6242088690 -0.6458190381  1.4215593048
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0068_xi_1.1805_qNH_2.153_qOH_0.973.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0068_xi_1.1805_qNH_2.153_qOH_0.973.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..25eeef371f7f1c25fe758f2e37ff5a4c370ce80d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0068_xi_1.1805_qNH_2.153_qOH_0.973.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=68 xi=1.18053554 q_nh=2.15303602 q_oh=0.97250048
+C   1.5148659613  0.0981751929 -0.0594878975
+O   0.2638016764  0.3055019059 -0.7182795174
+C  -0.8699031192 -0.0088670916 -0.0802727338
+O  -0.6941560391 -0.4905869995  1.1639604382
+N  -2.0477367973  0.1063339954 -0.5315233566
+H   1.5800347158  0.6822612968  0.8626365169
+H   2.2708966809  0.4398762807 -0.7680959446
+H   1.6729259917 -0.9600690978  0.1670714959
+H  -2.0769200655  0.4774874344 -1.4730025567
+H  -1.6138090051 -0.6501129172  1.4369935558
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0069_xi_1.2047_qNH_2.177_qOH_0.972.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0069_xi_1.2047_qNH_2.177_qOH_0.972.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e6cf168ef0949136c94d4e0a22b4587dc80107f2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0069_xi_1.2047_qNH_2.177_qOH_0.972.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=69 xi=1.20468780 q_nh=2.17659185 q_oh=0.97190405
+C   1.5100135470  0.0984554229 -0.0596192366
+O   0.2602515894  0.3075923563 -0.7188320901
+C  -0.8730780319 -0.0080256569 -0.0803935177
+O  -0.6900132953 -0.4951269499  1.1608424700
+N  -2.0484220383  0.1087305227 -0.5368244888
+H   1.5754075252  0.6830990760  0.8622246469
+H   2.2660215255  0.4386700068 -0.7685234542
+H   1.6659749975 -0.9598969626  0.1679434084
+H  -2.0627326715  0.4796722765 -1.4797257729
+H  -1.6034231476 -0.6531700919  1.4529080351
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0070_xi_1.2286_qNH_2.200_qOH_0.972.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0070_xi_1.2286_qNH_2.200_qOH_0.972.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3e5a9a412c685ead481b5be8747f22d4e0430179
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0070_xi_1.2286_qNH_2.200_qOH_0.972.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=70 xi=1.22860684 q_nh=2.20019292 q_oh=0.97158608
+C   1.5051583770  0.0986895929 -0.0597786782
+O   0.2566561408  0.3094809757 -0.7194611010
+C  -0.8763663701 -0.0061080031 -0.0800102184
+O  -0.6859887153 -0.4976672995  1.1585360731
+N  -2.0489005407  0.1076477702 -0.5435195856
+H   1.5711483470  0.6850204315  0.8610523265
+H   2.2612047603  0.4360906009 -0.7695328505
+H   1.6584741245 -0.9596119211  0.1700207019
+H  -2.0485336886  0.4848708919 -1.4852591419
+H  -1.5928524350 -0.6584130394  1.4679524740
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0071_xi_1.2555_qNH_2.226_qOH_0.971.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0071_xi_1.2555_qNH_2.226_qOH_0.971.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..54057556ce9dfe5edd7de58283ae0e2c47c6634c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0071_xi_1.2555_qNH_2.226_qOH_0.971.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=71 xi=1.25550193 q_nh=2.22603116 q_oh=0.97052923
+C   1.5001522008  0.0989775539 -0.0597793468
+O   0.2532251645  0.3057556775 -0.7220745288
+C  -0.8797130829 -0.0091215050 -0.0817316103
+O  -0.6824430992 -0.4980068324  1.1569009973
+N  -2.0497228544  0.1135918979 -0.5485596184
+H   1.5647007066  0.6912637665  0.8573227109
+H   2.2562214314  0.4318713000 -0.7712335000
+H   1.6528541534 -0.9578052033  0.1772510046
+H  -2.0345248606  0.4935448117 -1.4895982343
+H  -1.5807497598 -0.6700714668  1.4815021259
diff --git a/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0072_xi_1.2824_qNH_2.252_qOH_0.970.xyz b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0072_xi_1.2824_qNH_2.252_qOH_0.970.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f6096baf0c5fd67b2aa487f2a7c5bce5ef015017
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_mep_73/xyz/mep_0072_xi_1.2824_qNH_2.252_qOH_0.970.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=72 xi=1.28240075 q_nh=2.25210097 q_oh=0.96970022
+C   1.4998320562  0.0921722223 -0.0531897044
+O   0.2522920898  0.3056666513 -0.7106258723
+C  -0.8786242198 -0.0155590614 -0.0694112838
+O  -0.6704853985 -0.5188881528  1.1617716198
+N  -2.0474610641  0.1220663174 -0.5342583429
+H   1.5671856352  0.6781290902  0.8678050208
+H   2.2537580165  0.4288616720 -0.7647143908
+H   1.6512059200 -0.9664593222  0.1763540111
+H  -2.0201441097  0.5145914244 -1.4706180072
+H  -1.5590393216 -0.7038651467  1.5032009130