Add relaxed glycine PT scan (579 xTB-relaxed geometries, wB97X-D3 E/F/H).

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/README.md

@@ -0,0 +1,28 @@
+# ORCA wB97X-D3/6-31G(d) Glycine Proton-Transfer Relaxed Scan
+
+This folder contains 579 ORCA analytical Hessian calculations for a 2D scan of
+glycine intramolecular proton transfer on **GFN2-xTB relaxed** geometries.
+
+- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961`
+- Formula: `C2H5NO2`
+- Method: wB97X-D3
+- Basis: 6-31G(d)
+- ORCA version: 6.1.1
+- ORCA Freq route: `! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 Freq`
+- ORCA EnGrad route: `! wB97X-D3 6-31G(d) TightSCF EnGrad`
+- Grid coordinates: `s = q_nh - q_oh`, `sigma = q_nh + q_oh` (Å)
+- Bond constraints during xTB relaxation: `q_nh = d(N4,H9)`, `q_oh = d(O3,H9)`
+- Geometry construction: GFN2-xTB constrained relaxation at each grid node; all other
+  degrees of freedom relax while the two O–H / N–H bond lengths are held fixed.
+- Geometry files: `xyz/*.xyz` in Angstrom
+- Targets: `h5/glycine_pt_relaxed.h5`
+- Diagnostics: `diagnostics/orca_vib_summary.csv`, optional `orca_vib_cache.npz`
+- Raw ORCA files: `raw/orca_outputs.tar.gz` containing `.out`, `.hess`, `.engrad`,
+  and `.inp` files from the Freq and EnGrad passes.
+
+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`.
+Scan descriptors are stored as `s`, `sigma`, `q_nh_angstrom`, `q_oh_angstrom`
+(relaxed bond lengths), plus target grid indices `i_s`, `i_sigma`.
+See `metadata.csv` for the per-geometry mapping.

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/orca_energies.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1341512848f6e05631a320ccff7f63325c400f268544800a181945229f15dff2
+size 60124

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/orca_vib_cache.npz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:b1289c901faeb2518881f888467c2fc4d5e4bdb12c54d88b3fb25d4e4b2d0551
+size 12687972

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/stationary_points.json

@@ -0,0 +1,20 @@
+{
+  "reactant": {
+    "q_nh": 1.0052107627392792,
+    "q_oh": 2.525047271189948,
+    "s": -1.5198365084506689,
+    "sigma": 3.5302580339292273
+  },
+  "product": {
+    "q_nh": 2.268981894761696,
+    "q_oh": 0.9658311220504712,
+    "s": 1.3031507727112248,
+    "sigma": 3.234813016812167
+  },
+  "ts": {
+    "q_nh": 1.3348248354527743,
+    "q_oh": 1.324860251741224,
+    "s": 0.00996458371155029,
+    "sigma": 2.6596850871939983
+  }
+}

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/ts_xtb_saddle.json

@@ -0,0 +1,19 @@
+{
+  "method": "GFN2-xTB Sella order-1 saddle",
+  "seed": "runs/glycine_pt_scan_n36/xyz/reference_ts.xyz",
+  "q_nh": 1.3348248354527743,
+  "q_oh": 1.324860251741224,
+  "s": 0.00996458371155029,
+  "sigma": 2.6596850871939983,
+  "n_imaginary": 1,
+  "lowest_freqs_cm1": [
+    -1791.0207386789293,
+    -3.5015290270315735e-05,
+    -1.8063895480947972e-05,
+    -1.146715003925726e-05,
+    1.508997219678165e-05,
+    1.9078492916146392e-05
+  ],
+  "softest_mode_pt_alignment": 0.9619865914879778,
+  "fmax_reached": 0.00847284144152444
+}

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/xtb_relaxed_arrays.npz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:91b1fa5a5e4be72953ea1365c95b5dc4a8a710ddbd47d48f5ce9503420baca77
+size 150047

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/h5/glycine_pt_relaxed.h5

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+version https://git-lfs.github.com/spec/v1
+oid sha256:598f0f1d272b13aa1a8130c9ff171673e90754528a5940b4cf709419ca4d5e10
+size 4380321

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/raw/orca_outputs.tar.gz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:e3b4fa14b53cdfd1dd6988b9d284192d59fa45e6521ed38d1522a5df01e650ca
+size 24182365

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/scan_metadata.json

@@ -0,0 +1,63 @@
+{
+  "charge": 0,
+  "description": "GFN2-xTB constrained-relaxed 2D glycine proton-transfer scan in (s, sigma)",
+  "energy_ceiling_kcal": null,
+  "fmax": 0.1,
+  "h_atom": 9,
+  "max_steps": 300,
+  "multiplicity": 1,
+  "n_atom": 4,
+  "n_nodes_written": 579,
+  "n_s": 34,
+  "n_sigma": 25,
+  "n_skipped_placement": 0,
+  "n_skipped_q_bounds": 271,
+  "o_atom": 3,
+  "orca_engrad_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad",
+  "orca_freq_route": "! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 Freq",
+  "product_xyz": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/reference_product.xyz",
+  "q_bounds": [
+    0.85,
+    2.75
+  ],
+  "reactant_xyz": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/reference_reactant.xyz",
+  "references": [
+    {
+      "converged": true,
+      "energy_ev": -487.1356265076903,
+      "label": "reactant",
+      "q_nh": 1.005210762796859,
+      "q_oh": 2.5250472712227414,
+      "s": -1.5198365084258825,
+      "sigma": 3.5302580340196004
+    },
+    {
+      "converged": true,
+      "energy_ev": -486.56487517562977,
+      "label": "ts",
+      "q_nh": 2.2682526586060874,
+      "q_oh": 0.9672372245950958,
+      "s": 1.3010154340109916,
+      "sigma": 3.235489883201183
+    },
+    {
+      "converged": true,
+      "energy_ev": -486.5660247818939,
+      "label": "product",
+      "q_nh": 2.2689818947481313,
+      "q_oh": 0.9658311220383046,
+      "s": 1.3031507727098268,
+      "sigma": 3.2348130167864357
+    }
+  ],
+  "s_range": [
+    -2.16,
+    1.8
+  ],
+  "sigma_range": [
+    2.4,
+    4.1
+  ],
+  "ts_xyz": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/reference_ts.xyz",
+  "xtb_method": "GFN2-xTB"
+}

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/summary.json

@@ -0,0 +1,62 @@
+{
+  "dataset": "orca_wb97x_d3_631gd_glycine_pt_relaxed_579",
+  "num_samples": 579,
+  "atom_counts": {
+    "min": 10,
+    "max": 10
+  },
+  "source": {
+    "transition1x_split": "test",
+    "transition1x_sample_id": 5,
+    "rxn": "rxn1961",
+    "formula": "C2H5NO2"
+  },
+  "method": "wB97X-D3",
+  "basis": "6-31G(d)",
+  "orca_version": "6.1.1",
+  "orca_freq_route": "! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 Freq",
+  "orca_engrad_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad",
+  "geometry_source": "GFN2-xTB constrained relaxation",
+  "scan_coordinates": {
+    "s": {
+      "description": "q_nh - q_oh reaction coordinate (\u00c5)"
+    },
+    "sigma": {
+      "description": "q_nh + q_oh donor-acceptor compression (\u00c5)"
+    },
+    "q_nh_angstrom": {
+      "atoms": [
+        4,
+        9
+      ],
+      "description": "Relaxed N4-H9 distance"
+    },
+    "q_oh_angstrom": {
+      "atoms": [
+        3,
+        9
+      ],
+      "description": "Relaxed O3-H9 distance"
+    }
+  },
+  "h5_datasets": [
+    "atomic_numbers",
+    "symbols",
+    "coordinates_bohr",
+    "energy_hartree",
+    "gradient_hartree_per_bohr",
+    "forces_hartree_per_bohr",
+    "hessian_hartree_per_bohr2",
+    "grid_id",
+    "i_s",
+    "i_sigma",
+    "s",
+    "sigma",
+    "q_nh_target_angstrom",
+    "q_oh_target_angstrom",
+    "q_nh_angstrom",
+    "q_oh_angstrom",
+    "xtb_energy_ev",
+    "xtb_converged"
+  ]
+}

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0000_s_-1.800_sig_3.533.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.800000 sigma=3.533333 q_nh=0.866667 q_oh=2.666667
+C   1.5057607665  0.1090479949 -0.1004049055
+O   0.2060905745  0.2662226618 -0.6417939878
+C  -0.7958943530 -0.1126273258  0.1914781846
+O  -0.6014107417 -0.5365284910  1.3009651738
+N  -1.9799894572  0.0799299902 -0.4604530658
+H   1.5961222951  0.6782266626  0.8256645770
+H   2.2074280142  0.4774645287 -0.8428234114
+H   1.6975626921 -0.9435189878  0.1128397891
+H  -1.8872674622  0.4490248704 -1.3935499911
+H  -2.7800217429 -0.0774064960 -0.1666765435

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0001_s_-1.800_sig_3.604.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.800000 sigma=3.604167 q_nh=0.902083 q_oh=2.702083
+C   1.5041889407  0.1090060308 -0.1004752904
+O   0.2044496758  0.2660075884 -0.6413444664
+C  -0.7979822328 -0.1133572417  0.1930463830
+O  -0.5993984784 -0.5368635848  1.3020915717
+N  -1.9779119260  0.0816830674 -0.4647420659
+H   1.5951059135  0.6781456569  0.8254637224
+H   2.2056760168  0.4774254114 -0.8429881684
+H   1.6964529776 -0.9433975682  0.1127367382
+H  -1.8813049436  0.4506448658 -1.3969581103
+H  -2.8164528594 -0.0771737403 -0.1725641368

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0002_s_-1.800_sig_3.675.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.800000 sigma=3.675000 q_nh=0.937500 q_oh=2.737500
+C   1.5026947640  0.1089430798 -0.1004838739
+O   0.2029443531  0.2658262204 -0.6409654564
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+O  -0.5976093928 -0.5371561483  1.3030893974
+N  -1.9758866451  0.0833416461 -0.4687850500
+H   1.5941975357  0.6780710799  0.8252979353
+H   2.2040033569  0.4773533968 -0.8430608571
+H   1.6954530067 -0.9432928608  0.1126516706
+H  -1.8756464190  0.4521825308 -1.4001951150
+H  -2.8528782372 -0.0768380694 -0.1787256909

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0003_s_-1.680_sig_3.392.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.391667 q_nh=0.855833 q_oh=2.535833
+C   1.5180140918  0.1070637182 -0.0938325397
+O   0.2266461886  0.2768178272 -0.6620675297
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+O  -0.5902791499 -0.5260652883  1.2783978107
+N  -1.9859535954  0.0667210792 -0.4276873136
+H   1.5854063291  0.6705615193  0.8398272822
+H   2.2282151131  0.4746095882 -0.8295762784
+H   1.6848320629 -0.9501817674  0.1262964326
+H  -1.9768544749  0.4325506892 -1.3657035610
+H  -2.7218318614 -0.1269911092 -0.0360121452

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0004_s_-1.680_sig_3.462.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.462500 q_nh=0.891250 q_oh=2.571250
+C   1.5153437556  0.1086022806 -0.0981149821
+O   0.2157706205  0.2669850395 -0.6418337990
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+O  -0.6126466668 -0.5359360040  1.2980945513
+N  -1.9788638860  0.0707569678 -0.4362042357
+H   1.6002168410  0.6766579654  0.8292076334
+H   2.2196141530  0.4770952974 -0.8395179429
+H   1.7019103166 -0.9447743439  0.1162686825
+H  -1.9592340472  0.4367109469 -1.3721803747
+H  -2.7604421410 -0.1212453678 -0.0533242735

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0005_s_-1.680_sig_3.533.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.533333 q_nh=0.926667 q_oh=2.606667
+C   1.5132835961  0.1086099150 -0.0983773553
+O   0.2136968530  0.2668102343 -0.6415386909
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+O  -0.6094765180 -0.5363090798  1.2994857520
+N  -1.9769154574  0.0724225443 -0.4400863533
+H   1.5985685477  0.6764732570  0.8289160742
+H   2.2173555872  0.4771032351 -0.8398333699
+H   1.7001141361 -0.9445953833  0.1161468148
+H  -1.9532400631  0.4382792813 -1.3755502890
+H  -2.7973162509 -0.1224460178 -0.0557949496

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0006_s_-1.680_sig_3.604.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.604167 q_nh=0.962083 q_oh=2.642083
+C   1.5113251098  0.1085950826 -0.0985724945
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+H   1.6983694131 -0.9444493301  0.1160774722
+H  -1.9475801921  0.4397645877 -1.3787542366
+H  -2.8341571863 -0.1235540729 -0.0585172934

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0007_s_-1.680_sig_3.675.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.675000 q_nh=0.997500 q_oh=2.677500
+C   1.5094705035  0.1085576761 -0.0986997102
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+H  -1.9422518972  0.4411685447 -1.3817943697
+H  -2.8709719302 -0.1245777169 -0.0614658472

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0008_s_-1.680_sig_3.746.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.745833 q_nh=1.032917 q_oh=2.712917
+C   1.5083779046  0.1085873656 -0.0988842025
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+H  -1.9347609704  0.4427785870 -1.3845802326
+H  -2.9105958777 -0.1237976013 -0.0685148128

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0009_s_-1.680_sig_3.817.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.816667 q_nh=1.068333 q_oh=2.748333
+C   1.5066021317  0.1085217407 -0.0989282196
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+H  -1.9298548003  0.4440032381 -1.3872215080
+H  -2.9473212191 -0.1245981649 -0.0720414088

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0010_s_-1.560_sig_3.321.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.320833 q_nh=0.880417 q_oh=2.440417
+C   1.5274832315  0.1059288655 -0.0896718805
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+H   1.6941503483 -0.9514479267  0.1297652860
+H  -2.0431745782  0.4216143691 -1.3473744825
+H  -2.6900749323 -0.1637604450  0.0611654245

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0011_s_-1.560_sig_3.392.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.391667 q_nh=0.915833 q_oh=2.475833
+C   1.5252878346  0.1059135016 -0.0899214396
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+H   1.6925644864 -0.9514492019  0.1296139975
+H  -2.0368642405  0.4234892992 -1.3514407584
+H  -2.7274895169 -0.1663356792  0.0621927480

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0012_s_-1.560_sig_3.462.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.462500 q_nh=0.951250 q_oh=2.511250
+C   1.5232286417  0.1058967191 -0.0901508817
+O   0.2336027189  0.2771792649 -0.6613814306
+C  -0.7690304594 -0.0999107314  0.1649704860
+O  -0.5961449547 -0.5260587964  1.2774609776
+N  -1.9790419155  0.0645218548 -0.4196608869
+H   1.5918156802  0.6695595665  0.8435425816
+H   2.2333938502  0.4733669228 -0.8256919916
+H   1.6910814389 -0.9514625420  0.1294895209
+H  -2.0308186896  0.4252730582 -1.3553037426
+H  -2.7649111269 -0.1687834931  0.0628893615

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0013_s_-1.560_sig_3.533.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.533333 q_nh=0.986667 q_oh=2.546667
+C   1.5232801698  0.1081716398 -0.0960103815
+O   0.2229541612  0.2662253194 -0.6394378375
+C  -0.7814197173 -0.1102404474  0.1873913784
+O  -0.6267570193 -0.5379585584  1.3002858468
+N  -1.9745246649  0.0677518002 -0.4252673143
+H   1.6111847749  0.6766135496  0.8307109742
+H   2.2272362001  0.4767326593 -0.8376107276
+H   1.7132971132 -0.9446237141  0.1178215330
+H  -2.0098933968  0.4290992264 -1.3603371104
+H  -2.8106289983 -0.1629842532  0.0450533741

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0014_s_-1.560_sig_3.604.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.604167 q_nh=1.022083 q_oh=2.582083
+C   1.5210002216  0.1081896056 -0.0963337659
+O   0.2207500004  0.2660961655 -0.6392780894
+C  -0.7833137321 -0.1111728968  0.1895710682
+O  -0.6232669978 -0.5384148234  1.3019259832
+N  -1.9726030735  0.0692737588 -0.4284222635
+H   1.6092567694  0.6764939470  0.8303727998
+H   2.2247711033  0.4767365197 -0.8379545558
+H   1.7112049246 -0.9444904369  0.1176009336
+H  -2.0043688501  0.4304543647 -1.3633782409
+H  -2.8476176845 -0.1651863119  0.0448982027

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0015_s_-1.560_sig_3.675.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.675000 q_nh=1.057500 q_oh=2.617500
+C   1.5188228860  0.1081854910 -0.0965907286
+O   0.2187059041  0.2659988886 -0.6391883374
+C  -0.7851034166 -0.1120385291  0.1915837266
+O  -0.6199794483 -0.5388086828  1.3033901041
+N  -1.9707041693  0.0707213550 -0.4313897365
+H   1.6074310949  0.6763770401  0.8300831106
+H   2.2224024267  0.4767153847 -0.8382201857
+H   1.7092218604 -0.9443820432  0.1174121228
+H  -1.9991295496  0.4317361855 -1.3662561106
+H  -2.8845912113 -0.1672892719  0.0444964866

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0016_s_-1.560_sig_3.746.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.745833 q_nh=1.092917 q_oh=2.652917
+C   1.5167462610  0.1081594528 -0.0967815244
+O   0.2168148531  0.2659324319 -0.6391624739
+C  -0.7867967233 -0.1128392295  0.1934340772
+O  -0.6168781815 -0.5391403879  1.3046806396
+N  -1.9688407763  0.0720920858 -0.4341761391
+H   1.6057045484  0.6762633168  0.8298392496
+H   2.2201285476  0.4766693862 -0.8384092900
+H   1.7073434180 -0.9442973953  0.1172527805
+H  -1.9941629299  0.4329480510 -1.3689759029
+H  -2.9215567558 -0.1693004529  0.0438706094

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0017_s_-1.560_sig_3.817.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.816667 q_nh=1.128333 q_oh=2.688333
+C   1.5147714626  0.1081116443 -0.0969061190
+O   0.2150710428  0.2658940282 -0.6391911349
+C  -0.7884023228 -0.1135775033  0.1951280108
+O  -0.6139572050 -0.5394125078  1.3058037181
+N  -1.9670274841  0.0733842088 -0.4367873335
+H   1.6040806180  0.6761558992  0.8296371502
+H   2.2179472028  0.4765995404 -0.8385262675
+H   1.7055723351 -0.9442353422  0.1171182334
+H  -1.9894549441  0.4340936356 -1.3715437119
+H  -2.9585255283 -0.1712261246  0.0430391812

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0018_s_-1.560_sig_3.887.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.887500 q_nh=1.163750 q_oh=2.723750
+C   1.5129025339  0.1080423754 -0.0969646270
+O   0.2134716470  0.2658795757 -0.6392619079
+C  -0.7899271490 -0.1142578072  0.1966764117
+O  -0.6112142177 -0.5396295323  1.3067693783
+N  -1.9652747547  0.0745974073 -0.4392306294
+H   1.6025605661  0.6760594111  0.8294726118
+H   2.2158538223  0.4765086934 -0.8385803925
+H   1.7039099914 -0.9441958420  0.1170027837
+H  -1.9849941322  0.4351772319 -1.3739676149
+H  -2.9955059831 -0.1730706210  0.0420158827

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0019_s_-1.440_sig_3.179.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.179167 q_nh=0.869583 q_oh=2.309583
+C   1.5414140615  0.1049127743 -0.0852521553
+O   0.2548013065  0.2794851194 -0.6634556928
+C  -0.7511314621 -0.0921527259  0.1481270679
+O  -0.6213517812 -0.5220786811  1.2637014698
+N  -1.9786336945  0.0554949452 -0.3959073702
+H   1.6068760435  0.6689757166  0.8480251772
+H   2.2569733680  0.4709590084 -0.8167411413
+H   1.7064145789 -0.9528108421  0.1332399696
+H  -2.1110993587  0.4092855655 -1.3256286308
+H  -2.6140376561 -0.1921025565  0.1436595355

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0020_s_-1.440_sig_3.250.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.250000 q_nh=0.905000 q_oh=2.345000
+C   1.5387217984  0.1048962738 -0.0855648804
+O   0.2517473576  0.2789946767 -0.6626851501
+C  -0.7538065805 -0.0935750220  0.1513615686
+O  -0.6167555944 -0.5229997460  1.2666413629
+N  -1.9772526972  0.0573371522 -0.4001139139
+H   1.6048847081  0.6689514836  0.8477899982
+H   2.2529470794  0.4712920743 -0.8180469397
+H   1.7043305078 -0.9528096890  0.1330340556
+H  -2.1043396717  0.4113032101 -1.3300735044
+H  -2.6515269815 -0.1959336975  0.1478213586

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0021_s_-1.440_sig_3.321.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.320833 q_nh=0.940417 q_oh=2.380417
+C   1.5361885914  0.1048817561 -0.0858624800
+O   0.2488595417  0.2785342775 -0.6619660550
+C  -0.7563979878 -0.0949245499  0.1544185964
+O  -0.6125378242 -0.5238612420  1.2693800177
+N  -1.9758819708  0.0590925902 -0.4041028526
+H   1.6030697096  0.6689341434  0.8475717955
+H   2.2492142465  0.4716012579 -0.8192638972
+H   1.7024366691 -0.9528088795  0.1328422303
+H  -2.0978660246  0.4132301117 -1.3343102231
+H  -2.6890482594 -0.1996270678  0.1516322288

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0022_s_-1.440_sig_3.392.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.391667 q_nh=0.975833 q_oh=2.415833
+C   1.5338019789  0.1048685462 -0.0861449578
+O   0.2461340383  0.2781088587 -0.6613099053
+C  -0.7589027159 -0.0962051326  0.1573096092
+O  -0.6086654567 -0.5246640014  1.2719248236
+N  -1.9745160525  0.0607607969 -0.4078753815
+H   1.6013987942  0.6689198917  0.8473731565
+H   2.2457427933  0.4718891092 -0.8203995347
+H   1.7006975614 -0.9528110402  0.1326673628
+H  -2.0916485203  0.4150657134 -1.3383349513
+H  -2.7265970354 -0.2031905225  0.1551118023

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0023_s_-1.440_sig_3.462.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.462500 q_nh=1.011250 q_oh=2.451250
+C   1.5315512316  0.1048556321 -0.0864112377
+O   0.2435670167  0.2777230742 -0.6607276055
+C  -0.7613186392 -0.0974179036  0.1600388910
+O  -0.6051078427 -0.5254112568  1.2742890149
+N  -1.9731556745  0.0623433829 -0.4114384271
+H   1.5998502642  0.6689057666  0.8471974404
+H   2.2425061390  0.4721566081 -0.8214579654
+H   1.6990888752 -0.9528187071  0.1325126127
+H  -2.0856722006  0.4168114020 -1.3421505095
+H  -2.7641663575 -0.2066322597  0.1582814687

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0024_s_-1.440_sig_3.533.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.533333 q_nh=1.046667 q_oh=2.486667
+C   1.5294275238  0.1048422727 -0.0866605940
+O   0.2411526011  0.2773787985 -0.6602236144
+C  -0.7636470364 -0.0985649234  0.1626124300
+O  -0.6018389535 -0.5261066076  1.2764853643
+N  -1.9718042109  0.0638432665 -0.4148018422
+H   1.5984108017  0.6688898171  0.8470470606
+H   2.2394850578  0.4724047543 -0.8224432016
+H   1.6975956173 -0.9528335551  0.1323802999
+H  -2.0799284634  0.4184699928 -1.3457638546
+H  -2.8017506564 -0.2099593714  0.1611600594

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0025_s_-1.440_sig_3.604.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.604167 q_nh=1.082083 q_oh=2.522083
+C   1.5295656125  0.1074860978 -0.0934542369
+O   0.2307741936  0.2676593866 -0.6414660680
+C  -0.7760572114 -0.1079745286  0.1828870495
+O  -0.6301890208 -0.5369673867  1.2965116460
+N  -1.9701016365  0.0667737688 -0.4174594481
+H   1.6163667255  0.6744243126  0.8342380601
+H   2.2371576890  0.4752578982 -0.8322296716
+H   1.7183238105 -0.9452006854  0.1218285512
+H  -2.0568616763  0.4215347751 -1.3497639651
+H  -2.8511960317 -0.2066278594  0.1480744493

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0026_s_-1.440_sig_3.675.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.675000 q_nh=1.117500 q_oh=2.557500
+C   1.5271735846  0.1053203494 -0.0882302951
+O   0.2359771847  0.2751919384 -0.6557193576
+C  -0.7698560968 -0.1018976683  0.1700845410
+O  -0.5995682541 -0.5282561469  1.2817958761
+N  -1.9695963799  0.0666449382 -0.4206575620
+H   1.5967433915  0.6693590413  0.8451616893
+H   2.2360999179  0.4737190710 -0.8263345230
+H   1.6963127080 -0.9520114883  0.1309468528
+H  -2.0667418092  0.4218411913 -1.3528055235
+H  -2.8787909570 -0.2156814664  0.1645460429

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0027_s_-1.440_sig_3.746.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.745833 q_nh=1.152917 q_oh=2.592917
+C   1.5255003014  0.1053498937 -0.0885358302
+O   0.2340073191  0.2749080529 -0.6552871631
+C  -0.7718906510 -0.1029214645  0.1723888497
+O  -0.5971800621 -0.5288988028  1.2837326726
+N  -1.9682093949  0.0679156163 -0.4234073129
+H   1.5954140904  0.6693186406  0.8449802530
+H   2.2337608215  0.4739826369 -0.8272721193
+H   1.6949510809 -0.9519891173  0.1308273702
+H  -2.0615837641  0.4232469172 -1.3558466332
+H  -2.9164054554 -0.2186609425  0.1665205686

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0028_s_-1.440_sig_3.817.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.816667 q_nh=1.188333 q_oh=2.628333
+C   1.5239212760  0.1053817781 -0.0888353779
+O   0.2321572300  0.2746625980 -0.6549288306
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+N  -1.9668253627  0.0691127001 -0.4259832443
+H   1.5941660039  0.6692685462  0.8448185715
+H   2.2315869784  0.4742319550 -0.8281552112
+H   1.6936732868 -0.9519672604  0.1307317460
+H  -2.0566586325  0.4245738813 -1.3587090411
+H  -2.9540183299 -0.2215403051  0.1682447984

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0029_s_-1.440_sig_3.887.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.887500 q_nh=1.223750 q_oh=2.663750
+C   1.5215047829  0.1075019103 -0.0945510733
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+O  -0.6179125740 -0.5389186817  1.3031772334
+N  -1.9629919685  0.0720439139 -0.4270195540
+H   1.6089918508  0.6742919537  0.8328528671
+H   2.2275519261  0.4754855581 -0.8341224342
+H   1.7104376251 -0.9448751321  0.1207061204
+H  -2.0374840566  0.4260774327 -1.3603113868
+H  -2.9998154765 -0.2183741699  0.1545459430

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0030_s_-1.440_sig_3.958.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.958333 q_nh=1.259167 q_oh=2.699167
+C   1.5197034141  0.1074577459 -0.0946781937
+O   0.2214372195  0.2669505527 -0.6406155079
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+O  -0.6152431877 -0.5392577437  1.3044358097
+N  -1.9613234555  0.0731602240 -0.4290252839
+H   1.6073970897  0.6742616760  0.8326089507
+H   2.2253497149  0.4754809614 -0.8344141470
+H   1.7087179283 -0.9448395487  0.1204965703
+H  -2.0332226381  0.4270636794 -1.3625753069
+H  -3.0369593056 -0.2211076087  0.1557094583

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0031_s_-1.440_sig_4.029.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=4.029167 q_nh=1.294583 q_oh=2.734583
+C   1.5179893005  0.1073963189 -0.0947509606
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+N  -1.9597161422  0.0741952271 -0.4308911526
+H   1.6059027227  0.6742383652  0.8323978878
+H   2.2232226876  0.4754570604 -0.8346496246
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+H  -2.0291572795  0.4279978556 -1.3647022638
+H  -3.0741148700 -0.2237675235  0.1567139366

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0032_s_-1.320_sig_3.037.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.037500 q_nh=0.858750 q_oh=2.178750
+C   1.5549445630  0.1036923512 -0.0803202974
+O   0.2745570467  0.2833349148 -0.6691214929
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+O  -0.6399001804 -0.5180135863  1.2510342186
+N  -1.9701946724  0.0512969207 -0.3832091826
+H   1.6172623372  0.6675637302  0.8528649844
+H   2.2738604612  0.4679231359 -0.8069359147
+H   1.7162408991 -0.9542732913  0.1375033676
+H  -2.1796423014  0.3952094391 -1.2998303014
+H  -2.5302326123 -0.2143050103  0.2111515520

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0033_s_-1.320_sig_3.108.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.108333 q_nh=0.894167 q_oh=2.214167
+C   1.5523370428  0.1036704815 -0.0806479904
+O   0.2702207573  0.2821970289 -0.6670807150
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+O  -0.6342883340 -0.5194557773  1.2553129940
+N  -1.9702720123  0.0532104342 -0.3876943216
+H   1.6149932078  0.6680552244  0.8527731698
+H   2.2691236109  0.4688825101 -0.8098161734
+H   1.7140912379 -0.9547673024  0.1370698503
+H  -2.1703171191  0.3980288765 -1.3059086150
+H  -2.5678369477 -0.2195233524  0.2189904926

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0034_s_-1.320_sig_3.179.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.179167 q_nh=0.929583 q_oh=2.249583
+C   1.5491884578  0.1036321235 -0.0809612690
+O   0.2665234473  0.2815705815 -0.6660995429
+C  -0.7404360010 -0.0885109036  0.1407797810
+O  -0.6288554484 -0.5206520488  1.2590618103
+N  -1.9692275780  0.0551108885 -0.3920571067
+H   1.6129981976  0.6680814308  0.8525638326
+H   2.2645565416  0.4692317860 -0.8112378972
+H   1.7120145130 -0.9548087297  0.1368384525
+H  -2.1636059612  0.4002799440 -1.3109729150
+H  -2.6050272312 -0.2243769954  0.2258186872

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0035_s_-1.320_sig_3.250.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.250000 q_nh=0.965000 q_oh=2.285000
+C   1.5472656339  0.1037640254 -0.0815644798
+O   0.2629232135  0.2802962652 -0.6635686651
+C  -0.7450077098 -0.0903158024  0.1446719818
+O  -0.6249740088 -0.5218000820  1.2622503661
+N  -1.9698511320  0.0567087160 -0.3957365108
+H   1.6120243014  0.6683275320  0.8519775015
+H   2.2618173522  0.4699858246 -0.8135190525
+H   1.7112426361 -0.9546632558  0.1363309375
+H  -2.1553896872  0.4028822549 -1.3166530772
+H  -2.6438795779 -0.2293151456  0.2328340922

orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0036_s_-1.320_sig_3.321.xyz

@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.320833 q_nh=1.000417 q_oh=2.320417
+C   1.5443658033  0.1037158960 -0.0818203326
+O   0.2598439116  0.2799257039 -0.6631101565
+C  -0.7473926222 -0.0917001294  0.1478336109
+O  -0.6202892906 -0.5227632088  1.2653526561
+N  -1.9683807643  0.0584255311 -0.3995936136
+H   1.6101473233  0.6682818709  0.8518071493
+H   2.2576418767  0.4701875588 -0.8145280338
+H   1.7092454775 -0.9546710340  0.1361681144
+H  -2.1494781793  0.4047326321 -1.3207982950
+H  -2.6810920469 -0.2338254436  0.2387366254