diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/README.md b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/README.md deleted file mode 100644 index b8d722c3ddf4cfe3596983ebd2297012ef2d6bc2..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/README.md +++ /dev/null @@ -1,22 +0,0 @@ -# ORCA wB97X/6-31G(d) Glycine Proton-Transfer Scan - -This folder contains 80 ORCA analytical Hessian calculations for a 2D scan of -glycine intramolecular proton transfer. - -- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961` -- Formula: `C2H5NO2` -- Method: wB97X -- Basis: 6-31G(d) -- ORCA version: 6.1.1 -- Scan coordinates: `q_nh = d(N4,H9)` and `q_oh = d(O3,H9)` -- Geometry construction: heavy atoms fixed at the Transition1x TS geometry; - the transferring H atom is moved to satisfy the two scan distances. -- Geometry files: `xyz/*.xyz` in Angstrom -- Targets: `h5/glycine_pt_scan.h5` -- Raw ORCA outputs: `raw/orca_outputs.tar.gz` - -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 scan coordinates are stored as `q_nh_angstrom` and `q_oh_angstrom`. -See `metadata.csv` for the per-geometry mapping. diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/h5/glycine_pt_scan.h5 b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/h5/glycine_pt_scan.h5 deleted file mode 100644 index 430731f573690f8309ffe4c5aa78ed802d637d1e..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/h5/glycine_pt_scan.h5 +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:20af1a1c1b0d034c57a586ff1735a1e13556779829f5185aca41490fb5bbd2f8 -size 579444 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/metadata.csv b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/metadata.csv deleted file mode 100644 index 29f95688bfc79cd42d5cf63e25944162a8236b32..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/metadata.csv +++ /dev/null @@ -1,81 +0,0 @@ -name,job_id,atoms,source_path,source_format,charge,multiplicity,method,basis,energy_units,forces_units,hessian_units,q_nh_angstrom,q_oh_angstrom,energy_hartree,energy_relative_kcalmol,xyz_path,h5_path,h5_index,orca_output,terminated_normally,scf_converged -glycine_pt_scan/grid_0000,grid_0000,10,runs/glycine_pt_scan/xyz/grid_0000_qNH_1.000_qOH_1.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.15,-284.123803794527,132.61552514702544,xyz/grid_0000_qNH_1.000_qOH_1.150.xyz,h5/glycine_pt_scan.h5,0,raw/orca_outputs.tar.gz:orca_outputs/grid_0000_qNH_1.000_qOH_1.150.out,True,True -glycine_pt_scan/grid_0001,grid_0001,10,runs/glycine_pt_scan/xyz/grid_0001_qNH_1.000_qOH_1.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.35,-284.247650095243,54.90079812790253,xyz/grid_0001_qNH_1.000_qOH_1.350.xyz,h5/glycine_pt_scan.h5,1,raw/orca_outputs.tar.gz:orca_outputs/grid_0001_qNH_1.000_qOH_1.350.out,True,True -glycine_pt_scan/grid_0002,grid_0002,10,runs/glycine_pt_scan/xyz/grid_0002_qNH_1.000_qOH_1.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.5499999999999998,-284.291404087147,27.444753682824647,xyz/grid_0002_qNH_1.000_qOH_1.550.xyz,h5/glycine_pt_scan.h5,2,raw/orca_outputs.tar.gz:orca_outputs/grid_0002_qNH_1.000_qOH_1.550.out,True,True -glycine_pt_scan/grid_0003,grid_0003,10,runs/glycine_pt_scan/xyz/grid_0003_qNH_1.000_qOH_1.750.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.75,-284.316379130924,11.772677099171649,xyz/grid_0003_qNH_1.000_qOH_1.750.xyz,h5/glycine_pt_scan.h5,3,raw/orca_outputs.tar.gz:orca_outputs/grid_0003_qNH_1.000_qOH_1.750.out,True,True -glycine_pt_scan/grid_0004,grid_0004,10,runs/glycine_pt_scan/xyz/grid_0004_qNH_1.000_qOH_1.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.95,-284.330437711185,2.950784794399991,xyz/grid_0004_qNH_1.000_qOH_1.950.xyz,h5/glycine_pt_scan.h5,4,raw/orca_outputs.tar.gz:orca_outputs/grid_0004_qNH_1.000_qOH_1.950.out,True,True -glycine_pt_scan/grid_0005,grid_0005,10,runs/glycine_pt_scan/xyz/grid_0005_qNH_1.000_qOH_2.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,2.15,-284.335140086076,0.0,xyz/grid_0005_qNH_1.000_qOH_2.150.xyz,h5/glycine_pt_scan.h5,5,raw/orca_outputs.tar.gz:orca_outputs/grid_0005_qNH_1.000_qOH_2.150.out,True,True -glycine_pt_scan/grid_0006,grid_0006,10,runs/glycine_pt_scan/xyz/grid_0006_qNH_1.000_qOH_2.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,2.35,-284.329796982668,3.3528480091141764,xyz/grid_0006_qNH_1.000_qOH_2.350.xyz,h5/glycine_pt_scan.h5,6,raw/orca_outputs.tar.gz:orca_outputs/grid_0006_qNH_1.000_qOH_2.350.out,True,True -glycine_pt_scan/grid_0007,grid_0007,10,runs/glycine_pt_scan/xyz/grid_0007_qNH_1.000_qOH_2.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,2.55,-284.311905003505,14.580234442496192,xyz/grid_0007_qNH_1.000_qOH_2.550.xyz,h5/glycine_pt_scan.h5,7,raw/orca_outputs.tar.gz:orca_outputs/grid_0007_qNH_1.000_qOH_2.550.out,True,True -glycine_pt_scan/grid_0008,grid_0008,10,runs/glycine_pt_scan/xyz/grid_0008_qNH_1.163_qOH_0.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,0.95,-284.038161163263,186.3570876434881,xyz/grid_0008_qNH_1.163_qOH_0.950.xyz,h5/glycine_pt_scan.h5,8,raw/orca_outputs.tar.gz:orca_outputs/grid_0008_qNH_1.163_qOH_0.950.out,True,True 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-glycine_pt_scan/grid_0011,grid_0011,10,runs/glycine_pt_scan/xyz/grid_0011_qNH_1.163_qOH_1.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,1.5499999999999998,-284.293861492377,25.902708619531115,xyz/grid_0011_qNH_1.163_qOH_1.550.xyz,h5/glycine_pt_scan.h5,11,raw/orca_outputs.tar.gz:orca_outputs/grid_0011_qNH_1.163_qOH_1.550.out,True,True -glycine_pt_scan/grid_0012,grid_0012,10,runs/glycine_pt_scan/xyz/grid_0012_qNH_1.163_qOH_1.750.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.1625,1.75,-284.306093873419,18.226773626099952,xyz/grid_0012_qNH_1.163_qOH_1.750.xyz,h5/glycine_pt_scan.h5,12,raw/orca_outputs.tar.gz:orca_outputs/grid_0012_qNH_1.163_qOH_1.750.out,True,True 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-glycine_pt_scan/grid_0075,grid_0075,10,runs/glycine_pt_scan/xyz/grid_0075_qNH_2.300_qOH_1.750.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,2.3,1.75,-284.15646457368,112.12057680030196,xyz/grid_0075_qNH_2.300_qOH_1.750.xyz,h5/glycine_pt_scan.h5,75,raw/orca_outputs.tar.gz:orca_outputs/grid_0075_qNH_2.300_qOH_1.750.out,True,True -glycine_pt_scan/grid_0076,grid_0076,10,runs/glycine_pt_scan/xyz/grid_0076_qNH_2.300_qOH_1.950.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,2.3,1.95,-284.130783274915,128.23583507996,xyz/grid_0076_qNH_2.300_qOH_1.950.xyz,h5/glycine_pt_scan.h5,76,raw/orca_outputs.tar.gz:orca_outputs/grid_0076_qNH_2.300_qOH_1.950.out,True,True -glycine_pt_scan/grid_0077,grid_0077,10,runs/glycine_pt_scan/xyz/grid_0077_qNH_2.300_qOH_2.150.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,2.3,2.15,-284.112319087744,139.82228745946637,xyz/grid_0077_qNH_2.300_qOH_2.150.xyz,h5/glycine_pt_scan.h5,77,raw/orca_outputs.tar.gz:orca_outputs/grid_0077_qNH_2.300_qOH_2.150.out,True,True -glycine_pt_scan/grid_0078,grid_0078,10,runs/glycine_pt_scan/xyz/grid_0078_qNH_2.300_qOH_2.350.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,2.3,2.35,-284.099912441393,147.6075755853197,xyz/grid_0078_qNH_2.300_qOH_2.350.xyz,h5/glycine_pt_scan.h5,78,raw/orca_outputs.tar.gz:orca_outputs/grid_0078_qNH_2.300_qOH_2.350.out,True,True -glycine_pt_scan/grid_0079,grid_0079,10,runs/glycine_pt_scan/xyz/grid_0079_qNH_2.300_qOH_2.550.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,2.3,2.55,-284.093088994615,151.8893530838228,xyz/grid_0079_qNH_2.300_qOH_2.550.xyz,h5/glycine_pt_scan.h5,79,raw/orca_outputs.tar.gz:orca_outputs/grid_0079_qNH_2.300_qOH_2.550.out,True,True diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/raw/orca_outputs.tar.gz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/raw/orca_outputs.tar.gz deleted file mode 100644 index 1e9f7d92b68fda8cb41dae051da54d9fdfaeb388..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/raw/orca_outputs.tar.gz +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:90f0c97bfba5305128b4d6ac918ae405d01fe85f7a29f06af1008cc5d2e1001f -size 15273193 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/scan_metadata.json b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/scan_metadata.json deleted file mode 100644 index 2745261c17b861a440240befff7065a999cab8be..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/scan_metadata.json +++ /dev/null @@ -1,80 +0,0 @@ -{ - "basis": "6-31G(d)", - "charge": 0, - "collective_variables": { - "q_nh_angstrom": { - "atoms": [ - 4, - 9 - ], - "description": "N4-H9 distance" - }, - "q_oh_angstrom": { - "atoms": [ - 3, - 9 - ], - "description": "O3-H9 distance" - } - }, - "coordinate_construction": "Heavy atoms fixed at Transition1x TS geometry; transferring H atom moved to satisfy q_nh=d(N4,H9) and q_oh=d(O3,H9).", - "dataset": "orca_wb97x_631gd_glycine_pt_nh_oh_scan_80", - "description": "Glycine intramolecular proton-transfer 2D scan from Transition1x test sample_id=5 (rxn1961).", - "formula": "C2H5NO2", - "h5_datasets_planned": [ - "atomic_numbers", - "symbols", - "coordinates_bohr", - "energy_hartree", - "gradient_hartree_per_bohr", - "forces_hartree_per_bohr", - "hessian_hartree_per_bohr2", - "q_nh_angstrom", - "q_oh_angstrom", - "grid_id" - ], - "h_atom": 9, - "method": "wB97X", - "multiplicity": 1, - "n_atom": 4, - "n_grid_requested": 9, - "n_grid_written": 80, - "o_atom": 3, - "orca_parallel_nprocs": 4, - "orca_route": "! wB97X 6-31G(d) TightSCF EnGrad Freq", - "orca_version": "6.1.1", - "q_nh_values": [ - 1.0, - 1.1625, - 1.325, - 1.4875, - 1.65, - 1.8125, - 1.975, - 2.1375, - 2.3 - ], - "q_oh_values": [ - 0.95, - 1.15, - 1.35, - 1.55, - 1.75, - 1.95, - 2.15, - 2.35, - 2.55 - ], - "rxn": "rxn1961", - "sample_id": 5, - "split": "test", - "units": { - "coordinates_bohr": "bohr", - "energy_hartree": "hartree", - "forces_hartree_per_bohr": "hartree/bohr", - "gradient_hartree_per_bohr": "hartree/bohr", - "hessian_hartree_per_bohr2": "hartree/bohr^2", - "q_nh_angstrom": "angstrom", - "q_oh_angstrom": "angstrom" - } -} diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/summary.json b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/summary.json deleted file mode 100644 index d468e329791091c0a3f7ce5c090d3f92fdf8da4c..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/summary.json +++ /dev/null @@ -1,45 +0,0 @@ -{ - "dataset": "orca_wb97x_631gd_glycine_pt_nh_oh_scan_80", - "num_samples": 80, - "atom_counts": { - "min": 10, - "max": 10 - }, - "source": { - "transition1x_split": "test", - "transition1x_sample_id": 5, - "rxn": "rxn1961", - "formula": "C2H5NO2" - }, - "method": "wB97X", - "basis": "6-31G(d)", - "orca_version": "6.1.1", - "scan_coordinates": { - "q_nh_angstrom": { - "atoms": [ - 4, - 9 - ], - "description": "N4-H9 distance" - }, - "q_oh_angstrom": { - "atoms": [ - 3, - 9 - ], - "description": "O3-H9 distance" - } - }, - "h5_datasets": [ - "atomic_numbers", - "symbols", - "coordinates_bohr", - "energy_hartree", - "gradient_hartree_per_bohr", - "forces_hartree_per_bohr", - "hessian_hartree_per_bohr2", - "q_nh_angstrom", - "q_oh_angstrom", - "grid_id" - ] -} diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0000_qNH_1.000_qOH_1.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0000_qNH_1.000_qOH_1.150.xyz deleted file mode 100644 index 2cf45159231de33175256128633583ffef0b2dad..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0000_qNH_1.000_qOH_1.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.5509854120 -0.2765775026 0.5078341617 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0001_qNH_1.000_qOH_1.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0001_qNH_1.000_qOH_1.350.xyz deleted file mode 100644 index 6c871ab53d768b8fcb34ded185fc79f11f25aef8..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0001_qNH_1.000_qOH_1.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.8526677642 -0.3238635798 0.5843285676 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0002_qNH_1.000_qOH_1.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0002_qNH_1.000_qOH_1.550.xyz deleted file mode 100644 index 238ff1b4ef77ee627614b0ced8e98dafe1995ba9..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0002_qNH_1.000_qOH_1.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.0778395813 -0.3361425887 0.5828667755 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0003_qNH_1.000_qOH_1.750.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0003_qNH_1.000_qOH_1.750.xyz deleted file mode 100644 index aae28fcdc0c31923ea763a459af6755ac368e299..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0003_qNH_1.000_qOH_1.750.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.750000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.2781733370 -0.3310443686 0.5407995592 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0004_qNH_1.000_qOH_1.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0004_qNH_1.000_qOH_1.950.xyz deleted file mode 100644 index 0d2236109055653bac409a88458cab76f7f7a151..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0004_qNH_1.000_qOH_1.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.4617818791 -0.3113368699 0.4639910620 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0005_qNH_1.000_qOH_2.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0005_qNH_1.000_qOH_2.150.xyz deleted file mode 100644 index bb57f5506dbad6f6852565bcd488fdef53f82c89..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0005_qNH_1.000_qOH_2.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.6289384947 -0.2771133292 0.3526389628 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0006_qNH_1.000_qOH_2.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0006_qNH_1.000_qOH_2.350.xyz deleted file mode 100644 index 75804c98021a6aa3a134f7970a6b4c9c04359610..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0006_qNH_1.000_qOH_2.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.7759172381 -0.2271025135 0.2040499363 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0007_qNH_1.000_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0007_qNH_1.000_qOH_2.550.xyz deleted file mode 100644 index 6453b8a413fc4e40fe2424bb6b18fd73592e1308..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0007_qNH_1.000_qOH_2.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.8946174803 -0.1585406448 0.0123685414 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0008_qNH_1.163_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0008_qNH_1.163_qOH_0.950.xyz deleted file mode 100644 index 9484d6d7a3dc9239d860d27754e6c89675149198..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0008_qNH_1.163_qOH_0.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.162500 q_oh=0.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.3444563458 -0.2919599772 0.5769673641 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0009_qNH_1.163_qOH_1.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0009_qNH_1.163_qOH_1.150.xyz deleted file mode 100644 index 5e87613daf422c80987ffc6818e6c1946400d933..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0009_qNH_1.163_qOH_1.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.162500 q_oh=1.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.6985302806 -0.3660241261 0.7139839522 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0010_qNH_1.163_qOH_1.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0010_qNH_1.163_qOH_1.350.xyz deleted file mode 100644 index 27f01ff73283ec51fd4c7fa9702f523fc9f2aa2b..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0010_qNH_1.163_qOH_1.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.162500 q_oh=1.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.9312135062 -0.3897688050 0.7406032775 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0011_qNH_1.163_qOH_1.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0011_qNH_1.163_qOH_1.550.xyz deleted file mode 100644 index 91d7a24ca29e8d5b4efc9d8352885f58998764b5..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0011_qNH_1.163_qOH_1.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.162500 q_oh=1.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.1396727770 -0.3963457653 0.7270610544 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0012_qNH_1.163_qOH_1.750.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0012_qNH_1.163_qOH_1.750.xyz deleted file mode 100644 index fa0c7b2b206569af843780f3b2aa184f97c47b7e..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0012_qNH_1.163_qOH_1.750.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.162500 q_oh=1.750000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.3351699734 -0.3895974056 0.6814977575 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0013_qNH_1.163_qOH_1.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0013_qNH_1.163_qOH_1.950.xyz deleted file mode 100644 index ff961d273150244469ce25661ae85cca46e1d6a4..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0013_qNH_1.163_qOH_1.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.162500 q_oh=1.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.5198767310 -0.3702645668 0.6054831048 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0014_qNH_1.163_qOH_2.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0014_qNH_1.163_qOH_2.150.xyz deleted file mode 100644 index ddec4cd52b26260c7cd3c4a8ebb9a477df409edd..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0014_qNH_1.163_qOH_2.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.162500 q_oh=2.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.6926224147 -0.3379479575 0.4981710084 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0015_qNH_1.163_qOH_2.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0015_qNH_1.163_qOH_2.350.xyz deleted file mode 100644 index 65d5fc5987cf689dd65d3ec14b46b5d54ef821dc..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0015_qNH_1.163_qOH_2.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.162500 q_oh=2.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.8499582399 -0.2914708031 0.3570684445 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0016_qNH_1.163_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0016_qNH_1.163_qOH_2.550.xyz deleted file mode 100644 index 4e18b3d6c68cc484c783dcc5ef23cd39de633f3d..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0016_qNH_1.163_qOH_2.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.162500 q_oh=2.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.9857844463 -0.2287520373 0.1777663383 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0017_qNH_1.325_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0017_qNH_1.325_qOH_0.950.xyz deleted file mode 100644 index be5458a79d9aeab6682d42399e64b166124d03dc..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0017_qNH_1.325_qOH_0.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.325000 q_oh=0.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.5344970547 -0.4017828020 0.8287882808 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0018_qNH_1.325_qOH_1.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0018_qNH_1.325_qOH_1.150.xyz deleted file mode 100644 index 885f0ee1981a58fc8c6b49ad9b6c60e2d53d3757..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0018_qNH_1.325_qOH_1.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.325000 q_oh=1.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.7705207644 -0.4355701049 0.8804738610 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0019_qNH_1.325_qOH_1.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0019_qNH_1.325_qOH_1.350.xyz deleted file mode 100644 index 0d1016a7179ac2b1a3c1d836a643bb648d98c530..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0019_qNH_1.325_qOH_1.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.325000 q_oh=1.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.9820042868 -0.4520817900 0.8917692792 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0020_qNH_1.325_qOH_1.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0020_qNH_1.325_qOH_1.550.xyz deleted file mode 100644 index dc236758b7d47c4b7b2a1fe8778669eb503cb205..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0020_qNH_1.325_qOH_1.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.325000 q_oh=1.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.1833304313 -0.4562250479 0.8730709861 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0021_qNH_1.325_qOH_1.750.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0021_qNH_1.325_qOH_1.750.xyz deleted file mode 100644 index dcf7ea02b88d4e8ffc604d99aff14fc16aa0da14..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0021_qNH_1.325_qOH_1.750.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.325000 q_oh=1.750000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.3777781092 -0.4491185835 0.8267490413 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0022_qNH_1.325_qOH_1.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0022_qNH_1.325_qOH_1.950.xyz deleted file mode 100644 index 023a7d0e1135db1d72fcfcdef1c1f5f58bc0ea32..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0022_qNH_1.325_qOH_1.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.325000 q_oh=1.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.5653041665 -0.4307476743 0.7527723310 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0023_qNH_1.325_qOH_2.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0023_qNH_1.325_qOH_2.150.xyz deleted file mode 100644 index 64819f3140573ed0bfe3af2e55aad7d7d988613a..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0023_qNH_1.325_qOH_2.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.325000 q_oh=2.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.7441524120 -0.4005131148 0.6498712764 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0024_qNH_1.325_qOH_2.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0024_qNH_1.325_qOH_2.350.xyz deleted file mode 100644 index 7197686b65e828d7021b71e27dce63d454a996fc..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0024_qNH_1.325_qOH_2.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.325000 q_oh=2.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.9111527132 -0.3573333788 0.5157546152 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0025_qNH_1.325_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0025_qNH_1.325_qOH_2.550.xyz deleted file mode 100644 index 08f564c6bdc19a6af15a76a0c35f673899078c06..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0025_qNH_1.325_qOH_2.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.325000 q_oh=2.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -3.0614142705 -0.2995397150 0.3468868981 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0026_qNH_1.487_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0026_qNH_1.487_qOH_0.950.xyz deleted file mode 100644 index ad079fa619d79be2604371029440290abd7e35b1..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0026_qNH_1.487_qOH_0.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.487500 q_oh=0.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.5981088550 -0.4743474110 1.0041753809 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0027_qNH_1.487_qOH_1.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0027_qNH_1.487_qOH_1.150.xyz deleted file mode 100644 index 1dc39e4cfa10f4052d4fc8ee5db19ad3f7e09aaa..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0027_qNH_1.487_qOH_1.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.487500 q_oh=1.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.8083358532 -0.4993332984 1.0372141845 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0028_qNH_1.487_qOH_1.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0028_qNH_1.487_qOH_1.350.xyz deleted file mode 100644 index 66c4e2fd68f0e6185198a7db11c5319af0b78473..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0028_qNH_1.487_qOH_1.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.487500 q_oh=1.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.0109888283 -0.5128321325 1.0421265710 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0029_qNH_1.487_qOH_1.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0029_qNH_1.487_qOH_1.550.xyz deleted file mode 100644 index fd429888313394152db7ac45e8750b404c34a44c..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0029_qNH_1.487_qOH_1.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.487500 q_oh=1.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.2099843716 -0.5161802049 1.0217435527 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0030_qNH_1.487_qOH_1.750.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0030_qNH_1.487_qOH_1.750.xyz deleted file mode 100644 index 0422b6d3ffd4f500890106aa6c814b4e90040799..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0030_qNH_1.487_qOH_1.750.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.487500 q_oh=1.750000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.4057946712 -0.5095386567 0.9764066342 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0031_qNH_1.487_qOH_1.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0031_qNH_1.487_qOH_1.950.xyz deleted file mode 100644 index f65f468e0833d979a445dc14ee1343d65b90046c..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0031_qNH_1.487_qOH_1.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.487500 q_oh=1.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.5974066865 -0.4925617809 0.9053833340 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0032_qNH_1.487_qOH_2.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0032_qNH_1.487_qOH_2.150.xyz deleted file mode 100644 index 49dea35ce6279a44b9f1b1ff54c58386340648e6..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0032_qNH_1.487_qOH_2.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.487500 q_oh=2.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.7828339736 -0.4645719324 0.8072378956 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0033_qNH_1.487_qOH_2.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0033_qNH_1.487_qOH_2.350.xyz deleted file mode 100644 index bfb98e855d8c2208240efbd8081cccee19690482..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0033_qNH_1.487_qOH_2.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.487500 q_oh=2.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.9591618652 -0.4245745778 0.6798635331 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0034_qNH_1.487_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0034_qNH_1.487_qOH_2.550.xyz deleted file mode 100644 index 7b5423c1d19a7f1c282f34685c80562849a144fe..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0034_qNH_1.487_qOH_2.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.487500 q_oh=2.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -3.1223026749 -0.3711751174 0.5203054058 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0035_qNH_1.650_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0035_qNH_1.650_qOH_0.950.xyz deleted file mode 100644 index d8a1b8a2a6070ab7e645b81e7c7a07976c48c1bc..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0035_qNH_1.650_qOH_0.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.650000 q_oh=0.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.6200452376 -0.5385703476 1.1643916147 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0036_qNH_1.650_qOH_1.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0036_qNH_1.650_qOH_1.150.xyz deleted file mode 100644 index 4fcd95f217b801ecb39aad0b2f35cbe8c3a01cd0..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0036_qNH_1.650_qOH_1.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.650000 q_oh=1.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.8203401053 -0.5601675470 1.1902510686 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0037_qNH_1.650_qOH_1.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0037_qNH_1.650_qOH_1.350.xyz deleted file mode 100644 index 0300605933cfce5557248b2ad81d398f1aa59e6e..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0037_qNH_1.650_qOH_1.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.650000 q_oh=1.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.0200457499 -0.5726608061 1.1930330362 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0038_qNH_1.650_qOH_1.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0038_qNH_1.650_qOH_1.550.xyz deleted file mode 100644 index fc28201b739cfbeb95de78737a1eb6a2129730ac..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0038_qNH_1.650_qOH_1.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.650000 q_oh=1.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.2197369986 -0.5762462540 1.1731529618 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0039_qNH_1.650_qOH_1.750.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0039_qNH_1.650_qOH_1.750.xyz deleted file mode 100644 index d0a93968e32e5f5171fc5af6c6e540479af75735..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0039_qNH_1.650_qOH_1.750.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.650000 q_oh=1.750000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.4186844099 -0.5706750264 1.1300836424 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0040_qNH_1.650_qOH_1.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0040_qNH_1.650_qOH_1.950.xyz deleted file mode 100644 index 7605296f66521c93881dbad38c666e0c5601b41c..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0040_qNH_1.650_qOH_1.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.650000 q_oh=1.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.6154282659 -0.5554490669 1.0627698373 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0041_qNH_1.650_qOH_2.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0041_qNH_1.650_qOH_2.150.xyz deleted file mode 100644 index 3e494d6d3d135318b8c31e3d8b0f2303b72b360b..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0041_qNH_1.650_qOH_2.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.650000 q_oh=2.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.8079197762 -0.5298693917 0.9697306692 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0042_qNH_1.650_qOH_2.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0042_qNH_1.650_qOH_2.350.xyz deleted file mode 100644 index f52be101d3d78f0cc0a4e2c2358c6f96e67462c0..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0042_qNH_1.650_qOH_2.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.650000 q_oh=2.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.9934751821 -0.4930203246 0.8490261856 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0043_qNH_1.650_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0043_qNH_1.650_qOH_2.550.xyz deleted file mode 100644 index 844dc3710b1cfd6f5142241883ec8567993ac48f..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0043_qNH_1.650_qOH_2.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.650000 q_oh=2.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -3.1685798361 -0.4437027394 0.6981160367 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0044_qNH_1.812_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0044_qNH_1.812_qOH_0.950.xyz deleted file mode 100644 index 881e69b5e5e9ee8cddf05df04f4c7a06f4789e47..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0044_qNH_1.812_qOH_0.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.812500 q_oh=0.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.6115250485 -0.5982792731 1.3175462537 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0045_qNH_1.812_qOH_1.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0045_qNH_1.812_qOH_1.150.xyz deleted file mode 100644 index b59391d31ebd7d7f50a5749f2705447e61b4d143..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0045_qNH_1.812_qOH_1.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.812500 q_oh=1.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.8090318493 -0.6189252271 1.3413904448 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0046_qNH_1.812_qOH_1.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0046_qNH_1.812_qOH_1.350.xyz deleted file mode 100644 index afa09be7652d7acda690aff0b9f35d1d131dbdaf..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0046_qNH_1.812_qOH_1.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.812500 q_oh=1.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.0094857110 -0.6316737580 1.3447132053 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0047_qNH_1.812_qOH_1.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0047_qNH_1.812_qOH_1.550.xyz deleted file mode 100644 index 75bc27f582be716861bdbb6b3c9baabf68686858..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0047_qNH_1.812_qOH_1.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.812500 q_oh=1.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.2121278069 -0.6362659879 1.3269660831 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0048_qNH_1.812_qOH_1.750.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0048_qNH_1.812_qOH_1.750.xyz deleted file mode 100644 index 437308a2ad1f504470c7cda7b7444a939332b6e4..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0048_qNH_1.812_qOH_1.750.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.812500 q_oh=1.750000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.4156876044 -0.6322684422 1.2872307495 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0049_qNH_1.812_qOH_1.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0049_qNH_1.812_qOH_1.950.xyz deleted file mode 100644 index aff4095c1a9bb507666a3e1e1838dbf288a75f76..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0049_qNH_1.812_qOH_1.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.812500 q_oh=1.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.6185188828 -0.6191194065 1.2243171977 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0050_qNH_1.812_qOH_2.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0050_qNH_1.812_qOH_2.150.xyz deleted file mode 100644 index b3cd357785445dbb6337f39230cacd5ded53cb0c..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0050_qNH_1.812_qOH_2.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.812500 q_oh=2.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.8186009254 -0.5961294935 1.1367647564 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0051_qNH_1.812_qOH_2.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0051_qNH_1.812_qOH_2.350.xyz deleted file mode 100644 index 119644b64027e3bd8b689d9af184d8256c7ebfd6..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0051_qNH_1.812_qOH_2.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.812500 q_oh=2.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -3.0134622853 -0.5624554765 1.0227870146 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0052_qNH_1.812_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0052_qNH_1.812_qOH_2.550.xyz deleted file mode 100644 index 89af1bbf0db5a123cd4d092ef8d1e1b81f8d03e2..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0052_qNH_1.812_qOH_2.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.812500 q_oh=2.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -3.2000241441 -0.5170469128 0.8801585138 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0053_qNH_1.975_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0053_qNH_1.975_qOH_0.950.xyz deleted file mode 100644 index 4c82876f1889e27af81d0ac257f8db5accc6e572..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0053_qNH_1.975_qOH_0.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.975000 q_oh=0.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.5754339570 -0.6544587668 1.4657253115 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0054_qNH_1.975_qOH_1.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0054_qNH_1.975_qOH_1.150.xyz deleted file mode 100644 index 10d5c86ce2eb9a8951f6609116cad09648f2e8b1..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0054_qNH_1.975_qOH_1.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.975000 q_oh=1.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.7747309237 -0.6757154896 1.4908634300 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0055_qNH_1.975_qOH_1.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0055_qNH_1.975_qOH_1.350.xyz deleted file mode 100644 index 221f86161a9a889bf6c699f99855adf4f335b7fb..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0055_qNH_1.975_qOH_1.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.975000 q_oh=1.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.9787822238 -0.6896914291 1.4967866219 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0056_qNH_1.975_qOH_1.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0056_qNH_1.975_qOH_1.550.xyz deleted file mode 100644 index ee7db7f6359ca7238bd3868aeeeea63ff271fac3..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0056_qNH_1.975_qOH_1.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.975000 q_oh=1.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.1863129138 -0.6959515759 1.4825731611 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0057_qNH_1.975_qOH_1.750.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0057_qNH_1.975_qOH_1.750.xyz deleted file mode 100644 index 7258422eadbc80dfaae0cd14bc2b43682cc64796..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0057_qNH_1.975_qOH_1.750.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.975000 q_oh=1.750000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.3958524877 -0.6939942375 1.4471602372 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0058_qNH_1.975_qOH_1.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0058_qNH_1.975_qOH_1.950.xyz deleted file mode 100644 index 9c1d43e8516f727547afdfea84c902556d6f0bfd..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0058_qNH_1.975_qOH_1.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.975000 q_oh=1.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.6057230746 -0.6832469113 1.3893349551 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0059_qNH_1.975_qOH_2.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0059_qNH_1.975_qOH_2.150.xyz deleted file mode 100644 index 5a9ff457b0aae975190d48e7b608a37ea374b561..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0059_qNH_1.975_qOH_2.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.975000 q_oh=2.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.8139915768 -0.6630501018 1.3077000033 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0060_qNH_1.975_qOH_2.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0060_qNH_1.975_qOH_2.350.xyz deleted file mode 100644 index 6d7f129e833d8a86ce7b4b193d3cbcf19cd65c3f..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0060_qNH_1.975_qOH_2.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.975000 q_oh=2.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -3.0183907527 -0.6326302004 1.2006164328 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0061_qNH_1.975_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0061_qNH_1.975_qOH_2.550.xyz deleted file mode 100644 index db81df635795652d6d486bb6033791e6237932c3..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0061_qNH_1.975_qOH_2.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=1.975000 q_oh=2.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -3.2161930939 -0.5910566890 1.0661129987 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0062_qNH_2.137_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0062_qNH_2.137_qOH_0.950.xyz deleted file mode 100644 index 59c01d3217c114e2cc0fbcd4ada4d62d578e7940..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0062_qNH_2.137_qOH_0.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.137500 q_oh=0.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.5116226536 -0.7070578518 1.6088207547 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0063_qNH_2.137_qOH_1.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0063_qNH_2.137_qOH_1.150.xyz deleted file mode 100644 index 42d66257ea8dba0872c5e7b09b3f881c79ff2f22..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0063_qNH_2.137_qOH_1.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.137500 q_oh=1.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.7165392654 -0.7302319219 1.6380209893 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0064_qNH_2.137_qOH_1.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0064_qNH_2.137_qOH_1.350.xyz deleted file mode 100644 index 38ea07676cc2bb9530b60cea89e15a4bcd8973ba..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0064_qNH_2.137_qOH_1.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.137500 q_oh=1.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.9268091181 -0.7463294888 1.6484390867 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0065_qNH_2.137_qOH_1.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0065_qNH_2.137_qOH_1.550.xyz deleted file mode 100644 index 06cb6968a3d8ea5465676a92a8da9d20a15d8475..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0065_qNH_2.137_qOH_1.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.137500 q_oh=1.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.1411184060 -0.7549024448 1.6391255450 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0066_qNH_2.137_qOH_1.750.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0066_qNH_2.137_qOH_1.750.xyz deleted file mode 100644 index 948b007933fc4edf8ecaf749dbace521323e4fa1..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0066_qNH_2.137_qOH_1.750.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.137500 q_oh=1.750000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.3580322665 -0.7554610482 1.6090430048 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0067_qNH_2.137_qOH_1.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0067_qNH_2.137_qOH_1.950.xyz deleted file mode 100644 index c3ad93cc9d79bf305cb97b619ed5c018516e67f2..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0067_qNH_2.137_qOH_1.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.137500 q_oh=1.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.5759606862 -0.7474629267 1.5570421694 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0068_qNH_2.137_qOH_2.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0068_qNH_2.137_qOH_2.150.xyz deleted file mode 100644 index 195d746195c03202d18f13d3203bc7c9c515e124..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0068_qNH_2.137_qOH_2.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.137500 q_oh=2.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.7931123070 -0.7302969240 1.4818282471 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0069_qNH_2.137_qOH_2.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0069_qNH_2.137_qOH_2.350.xyz deleted file mode 100644 index 37bb2a9770726ad34dc7b0cb23e4088588723f4c..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0069_qNH_2.137_qOH_2.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.137500 q_oh=2.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -3.0074279076 -0.7032603610 1.3819126716 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0070_qNH_2.137_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0070_qNH_2.137_qOH_2.550.xyz deleted file mode 100644 index 0204a8053b0fe061ad4c164a86b9d2100cd52ed2..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0070_qNH_2.137_qOH_2.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.137500 q_oh=2.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -3.2164825328 -0.6655259848 1.2555428874 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0071_qNH_2.300_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0071_qNH_2.300_qOH_0.950.xyz deleted file mode 100644 index bda27fb5357bf13733d1b863ef389f72e9190396..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0071_qNH_2.300_qOH_0.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=0.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.4179896573 -0.7553595737 1.7453136482 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0072_qNH_2.300_qOH_1.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0072_qNH_2.300_qOH_1.150.xyz deleted file mode 100644 index 9e075c2f91d9e44a73fefdefb89f2f06e5cd27b4..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0072_qNH_2.300_qOH_1.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.6325646654 -0.7818289164 1.7814953153 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0073_qNH_2.300_qOH_1.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0073_qNH_2.300_qOH_1.350.xyz deleted file mode 100644 index f7135cc481a3e668d0f961b111eac2a3a7b1c9e4..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0073_qNH_2.300_qOH_1.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.8518712974 -0.8010097422 1.7984455453 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0074_qNH_2.300_qOH_1.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0074_qNH_2.300_qOH_1.550.xyz deleted file mode 100644 index d70f237930405b298f296d0dc473e71a2e5efd82..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0074_qNH_2.300_qOH_1.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.0750206694 -0.8125986931 1.7955218003 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0075_qNH_2.300_qOH_1.750.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0075_qNH_2.300_qOH_1.750.xyz deleted file mode 100644 index 3d1752b0290e9a76054bfa562f41d51fae2a4b6b..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0075_qNH_2.300_qOH_1.750.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.750000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.3008523384 -0.8161999647 1.7718854428 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0076_qNH_2.300_qOH_1.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0076_qNH_2.300_qOH_1.950.xyz deleted file mode 100644 index 3b136635796549a9d438623d6d006dc15e1ca0b2..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0076_qNH_2.300_qOH_1.950.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.950000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.5279948017 -0.8113455412 1.7265448305 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0077_qNH_2.300_qOH_2.150.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0077_qNH_2.300_qOH_2.150.xyz deleted file mode 100644 index eceff810a84708fdbb5a5d10f283b0da1d9c95c1..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0077_qNH_2.300_qOH_2.150.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.150000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.7548643638 -0.7974950767 1.6583553752 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0078_qNH_2.300_qOH_2.350.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0078_qNH_2.300_qOH_2.350.xyz deleted file mode 100644 index 776bb7efefaa9ded828748cd53cf24c50ada2f79..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0078_qNH_2.300_qOH_2.350.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.350000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -2.9796302084 -0.7740240337 1.5659937347 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0079_qNH_2.300_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0079_qNH_2.300_qOH_2.550.xyz deleted file mode 100644 index 765203e9eefc45b0733d27191952cbfd771f248d..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/grid_0079_qNH_2.300_qOH_2.550.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.550000 -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -3.2001497871 -0.7402012719 1.4479111419 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/reference_product.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/reference_product.xyz deleted file mode 100644 index f61cf1240cacde35ed4d327a72e35d33c86ba0a8..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/reference_product.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -Transition1x product -C 1.4998320341 0.0921722203 -0.0531897061 -O 0.2522920966 0.3056666553 -0.7106258869 -C -0.8786242008 -0.0155590614 -0.0694112852 -O -0.6704853773 -0.5188881755 1.1617716551 -N -2.0474610329 0.1220663190 -0.5342583656 -H 1.5671856403 0.6781290770 0.8678050041 -H 2.2537579536 0.4288616776 -0.7647144198 -H 1.6512058973 -0.9664593339 0.1763540059 -H -2.0201442242 0.5145913959 -1.4706180096 -H -1.5590393543 -0.7038651705 1.5032008886 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/reference_reactant.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/reference_reactant.xyz deleted file mode 100644 index fa7952bfa680d6cec357c50feb2911f77e550ed0..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/reference_reactant.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -Transition1x reactant -C 1.6064867973 0.1264655441 -0.1142389625 -O 0.2622519433 0.2762773037 -0.5604070425 -C -0.6714345813 -0.1176431105 0.3303996921 -O -0.4283974767 -0.5736380816 1.4264749289 -N -1.9211426973 0.1023545638 -0.1743357778 -H 1.7919447422 0.7350623608 0.7747613788 -H 2.2255644798 0.4691894650 -0.9434410334 -H 1.8279632330 -0.9188669324 0.1179893911 -H -2.0191667080 0.2578635514 -1.1647688150 -H -2.6748507023 -0.3576297462 0.3085700572 diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/reference_ts.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/reference_ts.xyz deleted file mode 100644 index 60d7abf5224edda9acf88745d64868cae673a91a..0000000000000000000000000000000000000000 --- a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_80/xyz/reference_ts.xyz +++ /dev/null @@ -1,12 +0,0 @@ -10 -Transition1x transition_state -C 1.5929032564 0.0982637107 -0.0609577000 -O 0.3272913098 0.3049488664 -0.7006983757 -C -0.7256137729 -0.0359741114 0.0145717841 -O -0.6719602346 -0.5038117766 1.2136523724 -N -1.9790302515 0.0327444337 -0.3413404524 -H 1.6434457302 0.6649663448 0.8711965680 -H 2.3396139145 0.4546743631 -0.7699931860 -H 1.7396875620 -0.9633988738 0.1498786211 -H -2.3006548882 0.3633350134 -1.2400419712 -H -1.9249455929 -0.4540922046 0.9051714540