Add 145-frame true glycine proton-transfer MEP

orca_wb97x_631gd_glycine_pt_mep_145/README.md

@@ -0,0 +1,26 @@
+# ORCA wB97X-D3/6-31G(d) Glycine Proton-Transfer MEP (145 frames)
+
+This folder contains 145 ORCA analytical Hessian calculations along a
+145-frame minimum-energy path for glycine intramolecular proton transfer. It is
+a denser geodesic-interpolated NEB path covering the same reaction as
+`orca_wb97x_631gd_glycine_pt_mep_73`.
+
+- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961`
+- Formula: `C2H5NO2`
+- Method: wB97X-D3
+- Basis: 6-31G(d)
+- ORCA version: 6.1.1
+- ORCA route: `! wB97X-D3 6-31G(d) TightSCF EnGrad Freq`
+- Path coordinate: `xi`; scan descriptors are `q_nh = d(N4,H9)` and
+  `q_oh = d(O3,H9)`
+- Geometry files: `xyz/mep_*.xyz` in Angstrom
+- Targets: `h5/glycine_pt_mep_145.h5`
+- Diagnostics: `diagnostics/orca_vib_summary.csv`
+- Raw ORCA files: `raw/orca_outputs.tar.gz` containing `.out`, `.hess`,
+  `.engrad`, and `.inp` files
+
+The HDF5 file uses atomic units for model targets:
+`coordinates_bohr`, `energy_hartree`, `gradient_hartree_per_bohr`,
+`forces_hartree_per_bohr`, and `hessian_hartree_per_bohr2`.
+The MEP coordinates are stored as `frame_id`, `xi`, `q_nh_angstrom`, and
+`q_oh_angstrom`. See `metadata.csv` for the per-frame mapping.

orca_wb97x_631gd_glycine_pt_mep_145/diagnostics/orca_energies.csv

@@ -0,0 +1,146 @@
+grid_id,frame_id,split,sample_id,formula,rxn,q_nh,q_oh,xi,xyz_path,orca_input_path,orca_output_path,orca_output_exists,orca_terminated_normally,orca_scf_converged,orca_n_final_energy_lines,orca_energy_hartree,orca_energy_relative_hartree,orca_energy_relative_kcalmol
+0,0,test,5,C2H5NO2,rxn1961,1.0064092301211405,2.5185160944407583,-1.512106864319618,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.out,True,True,True,1,-284.357466583655,0.0,0.0
+1,1,test,5,C2H5NO2,rxn1961,1.0063722713311878,2.5117882990285367,-1.505416027697349,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0001_xi_-1.5054_qNH_1.006_qOH_2.512.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0001_xi_-1.5054_qNH_1.006_qOH_2.512.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0001_xi_-1.5054_qNH_1.006_qOH_2.512.out,True,True,True,1,-284.357449211592,1.7372063041420915e-05,0.010901134141416878
+2,2,test,5,C2H5NO2,rxn1961,1.0069756568477726,2.5062953200929488,-1.4993196632451762,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0002_xi_-1.4993_qNH_1.007_qOH_2.506.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0002_xi_-1.4993_qNH_1.007_qOH_2.506.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0002_xi_-1.4993_qNH_1.007_qOH_2.506.out,True,True,True,1,-284.357354238864,0.00011234479103450212,0.07049742072870034
+3,3,test,5,C2H5NO2,rxn1961,1.0066473928105086,2.5000538262658947,-1.493406433455386,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0003_xi_-1.4934_qNH_1.007_qOH_2.500.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0003_xi_-1.4934_qNH_1.007_qOH_2.500.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0003_xi_-1.4934_qNH_1.007_qOH_2.500.out,True,True,True,1,-284.357375210782,9.13728730438379e-05,0.0573373435016075
+4,4,test,5,C2H5NO2,rxn1961,1.006335606610954,2.494273185366217,-1.4879375787552631,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0004_xi_-1.4879_qNH_1.006_qOH_2.494.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0004_xi_-1.4879_qNH_1.006_qOH_2.494.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0004_xi_-1.4879_qNH_1.006_qOH_2.494.out,True,True,True,1,-284.357343603587,0.00012298006799937866,0.07717115778277434
+5,5,test,5,C2H5NO2,rxn1961,1.0060897949604597,2.488907313147571,-1.4828175181871115,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0005_xi_-1.4828_qNH_1.006_qOH_2.489.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0005_xi_-1.4828_qNH_1.006_qOH_2.489.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0005_xi_-1.4828_qNH_1.006_qOH_2.489.out,True,True,True,1,-284.357302388318,0.00016419533704947753,0.10303412958517034
+6,6,test,5,C2H5NO2,rxn1961,1.0058732839670437,2.4838130968065,-1.4779398128394563,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0006_xi_-1.4779_qNH_1.006_qOH_2.484.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0006_xi_-1.4779_qNH_1.006_qOH_2.484.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0006_xi_-1.4779_qNH_1.006_qOH_2.484.out,True,True,True,1,-284.357244711226,0.00022187242905147286,0.13922705124919205
+7,7,test,5,C2H5NO2,rxn1961,1.005797675004562,2.4786613387733394,-1.4728636637687773,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0007_xi_-1.4729_qNH_1.006_qOH_2.479.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0007_xi_-1.4729_qNH_1.006_qOH_2.479.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0007_xi_-1.4729_qNH_1.006_qOH_2.479.out,True,True,True,1,-284.357174654519,0.00029192913603992565,0.18318829860168817
+8,8,test,5,C2H5NO2,rxn1961,1.0057462541128204,2.473378033455713,-1.4676317793428928,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0008_xi_-1.4676_qNH_1.006_qOH_2.473.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0008_xi_-1.4676_qNH_1.006_qOH_2.473.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0008_xi_-1.4676_qNH_1.006_qOH_2.473.out,True,True,True,1,-284.35709647937,0.0003701042850252634,0.23224394522134909
+9,9,test,5,C2H5NO2,rxn1961,1.0057190307246162,2.468124187777543,-1.4624051570529266,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0009_xi_-1.4624_qNH_1.006_qOH_2.468.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0009_xi_-1.4624_qNH_1.006_qOH_2.468.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0009_xi_-1.4624_qNH_1.006_qOH_2.468.out,True,True,True,1,-284.357002769394,0.0004638142610247087,0.29104784296931363
+10,10,test,5,C2H5NO2,rxn1961,1.006017179388184,2.46304177105648,-1.457024591668296,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0010_xi_-1.4570_qNH_1.006_qOH_2.463.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0010_xi_-1.4570_qNH_1.006_qOH_2.463.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0010_xi_-1.4570_qNH_1.006_qOH_2.463.out,True,True,True,1,-284.356887151159,0.0005794324960106678,0.36359938079016124
+11,11,test,5,C2H5NO2,rxn1961,1.005944865211086,2.4561693423662008,-1.4502244771551147,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0011_xi_-1.4502_qNH_1.006_qOH_2.456.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0011_xi_-1.4502_qNH_1.006_qOH_2.456.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0011_xi_-1.4502_qNH_1.006_qOH_2.456.out,True,True,True,1,-284.356693402937,0.0007731807179993666,0.4851782256587248
+12,12,test,5,C2H5NO2,rxn1961,1.005590557087321,2.451130383764597,-1.4455398266772763,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0012_xi_-1.4455_qNH_1.006_qOH_2.451.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0012_xi_-1.4455_qNH_1.006_qOH_2.451.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0012_xi_-1.4455_qNH_1.006_qOH_2.451.out,True,True,True,1,-284.356592405733,0.0008741779220144963,0.5485549280257296
+13,13,test,5,C2H5NO2,rxn1961,1.0053182969867016,2.4464139105256484,-1.4410956135389468,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0013_xi_-1.4411_qNH_1.005_qOH_2.446.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0013_xi_-1.4411_qNH_1.005_qOH_2.446.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0013_xi_-1.4411_qNH_1.005_qOH_2.446.out,True,True,True,1,-284.356477631469,0.0009889521860486639,0.6205768660785471
+14,14,test,5,C2H5NO2,rxn1961,1.0052225295034911,2.441608593275178,-1.4363860637716863,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0014_xi_-1.4364_qNH_1.005_qOH_2.442.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0014_xi_-1.4364_qNH_1.005_qOH_2.442.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0014_xi_-1.4364_qNH_1.005_qOH_2.442.out,True,True,True,1,-284.356349084588,0.001117499067049721,0.7012412517598611
+15,15,test,5,C2H5NO2,rxn1961,1.005064992470584,2.436983085603169,-1.431918093132585,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0015_xi_-1.4319_qNH_1.005_qOH_2.437.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0015_xi_-1.4319_qNH_1.005_qOH_2.437.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0015_xi_-1.4319_qNH_1.005_qOH_2.437.out,True,True,True,1,-284.356213553265,0.0012530303900462059,0.7862884409639094
+16,16,test,5,C2H5NO2,rxn1961,1.0049720544701068,2.432450192939016,-1.4274781384689093,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0016_xi_-1.4275_qNH_1.005_qOH_2.432.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0016_xi_-1.4275_qNH_1.005_qOH_2.432.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0016_xi_-1.4275_qNH_1.005_qOH_2.432.out,True,True,True,1,-284.356063424725,0.0014031589300316227,0.8804955221225463
+17,17,test,5,C2H5NO2,rxn1961,1.0050455453881797,2.4188091467076536,-1.413763601319474,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0017_xi_-1.4138_qNH_1.005_qOH_2.419.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0017_xi_-1.4138_qNH_1.005_qOH_2.419.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0017_xi_-1.4138_qNH_1.005_qOH_2.419.out,True,True,True,1,-284.355824831222,0.001641752433044985,1.0302152056982787
+18,18,test,5,C2H5NO2,rxn1961,1.0050475421458518,2.4052950571868807,-1.400247515041029,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0018_xi_-1.4002_qNH_1.005_qOH_2.405.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0018_xi_-1.4002_qNH_1.005_qOH_2.405.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0018_xi_-1.4002_qNH_1.005_qOH_2.405.out,True,True,True,1,-284.355567509837,0.0018990738180377775,1.1916868126440574
+19,19,test,5,C2H5NO2,rxn1961,1.0050778228487005,2.392168400214991,-1.3870905773662907,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0019_xi_-1.3871_qNH_1.005_qOH_2.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0019_xi_-1.3871_qNH_1.005_qOH_2.392.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0019_xi_-1.3871_qNH_1.005_qOH_2.392.out,True,True,True,1,-284.355292220743,0.0021743629120010155,1.3644333271948654
+20,20,test,5,C2H5NO2,rxn1961,1.0051117393188371,2.379252767454389,-1.3741410281355515,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0020_xi_-1.3741_qNH_1.005_qOH_2.379.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0020_xi_-1.3741_qNH_1.005_qOH_2.379.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0020_xi_-1.3741_qNH_1.005_qOH_2.379.out,True,True,True,1,-284.354997935594,0.0024686480610398576,1.5491000462742408
+21,21,test,5,C2H5NO2,rxn1961,1.005145097957237,2.366533815935705,-1.3613887179784685,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0021_xi_-1.3614_qNH_1.005_qOH_2.367.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0021_xi_-1.3614_qNH_1.005_qOH_2.367.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0021_xi_-1.3614_qNH_1.005_qOH_2.367.out,True,True,True,1,-284.354682870284,0.00278371337100225,1.7468065132043886
+22,22,test,5,C2H5NO2,rxn1961,1.0051776261455254,2.3539339007399023,-1.3487562745943769,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0022_xi_-1.3488_qNH_1.005_qOH_2.354.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0022_xi_-1.3488_qNH_1.005_qOH_2.354.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0022_xi_-1.3488_qNH_1.005_qOH_2.354.out,True,True,True,1,-284.354344781627,0.0031218020280334713,1.9589603485434166
+23,23,test,5,C2H5NO2,rxn1961,1.0052085014532093,2.34125096451761,-1.3360424630644006,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0023_xi_-1.3360_qNH_1.005_qOH_2.341.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0023_xi_-1.3360_qNH_1.005_qOH_2.341.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0023_xi_-1.3360_qNH_1.005_qOH_2.341.out,True,True,True,1,-284.353983475815,0.0034831078399975013,2.185683168562108
+24,24,test,5,C2H5NO2,rxn1961,1.0052388527508964,2.3286790243673363,-1.32344017161644,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0024_xi_-1.3234_qNH_1.005_qOH_2.329.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0024_xi_-1.3234_qNH_1.005_qOH_2.329.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0024_xi_-1.3234_qNH_1.005_qOH_2.329.out,True,True,True,1,-284.353596789518,0.0038697941370173794,2.4283324834080595
+25,25,test,5,C2H5NO2,rxn1961,1.005268440879262,2.3161275153404675,-1.3108590744612054,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0025_xi_-1.3109_qNH_1.005_qOH_2.316.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0025_xi_-1.3109_qNH_1.005_qOH_2.316.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0025_xi_-1.3109_qNH_1.005_qOH_2.316.out,True,True,True,1,-284.353177972165,0.004288611490039784,2.691144340305221
+26,26,test,5,C2H5NO2,rxn1961,1.0053686686938683,2.303609222199653,-1.2982405535057848,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0026_xi_-1.2982_qNH_1.005_qOH_2.304.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0026_xi_-1.2982_qNH_1.005_qOH_2.304.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0026_xi_-1.2982_qNH_1.005_qOH_2.304.out,True,True,True,1,-284.352728273204,0.004738310451045891,2.9733346987845093
+27,27,test,5,C2H5NO2,rxn1961,1.0053380575821556,2.2912479564764783,-1.2859098988943227,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0027_xi_-1.2859_qNH_1.005_qOH_2.291.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0027_xi_-1.2859_qNH_1.005_qOH_2.291.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0027_xi_-1.2859_qNH_1.005_qOH_2.291.out,True,True,True,1,-284.352264577799,0.005202005856006053,3.264307958447278
+28,28,test,5,C2H5NO2,rxn1961,1.0053627994406975,2.278972260625708,-1.2736094611850104,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0028_xi_-1.2736_qNH_1.005_qOH_2.279.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0028_xi_-1.2736_qNH_1.005_qOH_2.279.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0028_xi_-1.2736_qNH_1.005_qOH_2.279.out,True,True,True,1,-284.351787890324,0.0056786933310490895,3.5634338651739217
+29,29,test,5,C2H5NO2,rxn1961,1.005421679657126,2.26670375737282,-1.2612820777156937,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0029_xi_-1.2613_qNH_1.005_qOH_2.267.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0029_xi_-1.2613_qNH_1.005_qOH_2.267.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0029_xi_-1.2613_qNH_1.005_qOH_2.267.out,True,True,True,1,-284.351287920953,0.006178662702041038,3.87716938218119
+30,30,test,5,C2H5NO2,rxn1961,1.0056066891153623,2.2544260401746508,-1.2488193510592884,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0030_xi_-1.2488_qNH_1.006_qOH_2.254.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0030_xi_-1.2488_qNH_1.006_qOH_2.254.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0030_xi_-1.2488_qNH_1.006_qOH_2.254.out,True,True,True,1,-284.350760413299,0.00670617035603982,4.2081854326729395
+31,31,test,5,C2H5NO2,rxn1961,1.0054860697187369,2.242133486191741,-1.2366474164730046,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0031_xi_-1.2366_qNH_1.005_qOH_2.242.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0031_xi_-1.2366_qNH_1.005_qOH_2.242.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0031_xi_-1.2366_qNH_1.005_qOH_2.242.out,True,True,True,1,-284.350208722704,0.007257860951028761,4.554376507745197
+32,32,test,5,C2H5NO2,rxn1961,1.005532109954985,2.229915174481888,-1.2243830645269032,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0032_xi_-1.2244_qNH_1.006_qOH_2.230.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0032_xi_-1.2244_qNH_1.006_qOH_2.230.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0032_xi_-1.2244_qNH_1.006_qOH_2.230.out,True,True,True,1,-284.349637092244,0.007829491411030176,4.913080037023064
+33,33,test,5,C2H5NO2,rxn1961,1.006832792873122,2.207469008540712,-1.2006362156675898,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0033_xi_-1.2006_qNH_1.007_qOH_2.207.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0033_xi_-1.2006_qNH_1.007_qOH_2.207.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0033_xi_-1.2006_qNH_1.007_qOH_2.207.out,True,True,True,1,-284.348847527152,0.008619056503050615,5.40853961260557
+34,34,test,5,C2H5NO2,rxn1961,1.0081374523150506,2.185554624331465,-1.1774171720164144,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0034_xi_-1.1774_qNH_1.008_qOH_2.186.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0034_xi_-1.1774_qNH_1.008_qOH_2.186.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0034_xi_-1.1774_qNH_1.008_qOH_2.186.out,True,True,True,1,-284.348004280006,0.009462303649002024,5.937685185613541
+35,35,test,5,C2H5NO2,rxn1961,1.0094438638148449,2.164131852831588,-1.154687989016743,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0035_xi_-1.1547_qNH_1.009_qOH_2.164.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0035_xi_-1.1547_qNH_1.009_qOH_2.164.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0035_xi_-1.1547_qNH_1.009_qOH_2.164.out,True,True,True,1,-284.347108608074,0.010357975581030132,6.499727808557062
+36,36,test,5,C2H5NO2,rxn1961,1.0107567169260394,2.14313410701354,-1.1323773900875005,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0036_xi_-1.1324_qNH_1.011_qOH_2.143.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0036_xi_-1.1324_qNH_1.011_qOH_2.143.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0036_xi_-1.1324_qNH_1.011_qOH_2.143.out,True,True,True,1,-284.34616236379,0.011304219865053255,7.093505061499918
+37,37,test,5,C2H5NO2,rxn1961,1.012073696426915,2.122509105111832,-1.110435408684917,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0037_xi_-1.1104_qNH_1.012_qOH_2.123.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0037_xi_-1.1104_qNH_1.012_qOH_2.123.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0037_xi_-1.1104_qNH_1.012_qOH_2.123.out,True,True,True,1,-284.345168470553,0.01229811310201967,7.717182483840871
+38,38,test,5,C2H5NO2,rxn1961,1.0133896000918876,2.10231277424845,-1.0889231741565626,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0038_xi_-1.0889_qNH_1.013_qOH_2.102.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0038_xi_-1.0889_qNH_1.013_qOH_2.102.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0038_xi_-1.0889_qNH_1.013_qOH_2.102.out,True,True,True,1,-284.344129429573,0.013337154082023517,8.36919054266753
+39,39,test,5,C2H5NO2,rxn1961,1.0147069613444035,2.0824805984197745,-1.067773637075371,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0039_xi_-1.0678_qNH_1.015_qOH_2.082.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0039_xi_-1.0678_qNH_1.015_qOH_2.082.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0039_xi_-1.0678_qNH_1.015_qOH_2.082.out,True,True,True,1,-284.343050949989,0.014415633666033045,9.045946699149088
+40,40,test,5,C2H5NO2,rxn1961,1.0160329579365914,2.062989913795977,-1.046956955859386,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0040_xi_-1.0470_qNH_1.016_qOH_2.063.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0040_xi_-1.0470_qNH_1.016_qOH_2.063.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0040_xi_-1.0470_qNH_1.016_qOH_2.063.out,True,True,True,1,-284.341939651647,0.015526932008015137,9.743296937183342
+41,41,test,5,C2H5NO2,rxn1961,1.0173673303585502,2.043811693333466,-1.0264443629749158,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0041_xi_-1.0264_qNH_1.017_qOH_2.044.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0041_xi_-1.0264_qNH_1.017_qOH_2.044.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0041_xi_-1.0264_qNH_1.017_qOH_2.044.out,True,True,True,1,-284.340783413351,0.016683170304020223,10.46884742212815
+42,42,test,5,C2H5NO2,rxn1961,1.0187101423137324,2.0249571959437898,-1.0062470536300574,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0042_xi_-1.0062_qNH_1.019_qOH_2.025.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0042_xi_-1.0062_qNH_1.019_qOH_2.025.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0042_xi_-1.0062_qNH_1.019_qOH_2.025.out,True,True,True,1,-284.339591788568,0.01787479508703882,11.216603262925513
+43,43,test,5,C2H5NO2,rxn1961,1.020054524686527,2.006420987890646,-0.9863664632041192,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0043_xi_-0.9864_qNH_1.020_qOH_2.006.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0043_xi_-0.9864_qNH_1.020_qOH_2.006.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0043_xi_-0.9864_qNH_1.020_qOH_2.006.out,True,True,True,1,-284.338368173858,0.019098409797038585,11.984433085976129
+44,44,test,5,C2H5NO2,rxn1961,1.02140052301088,1.9882182213281712,-0.9668176983172913,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0044_xi_-0.9668_qNH_1.021_qOH_1.988.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0044_xi_-0.9668_qNH_1.021_qOH_1.988.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0044_xi_-0.9668_qNH_1.021_qOH_1.988.out,True,True,True,1,-284.33711742675,0.020349156905012933,12.769288745808133
+45,45,test,5,C2H5NO2,rxn1961,1.0227483388251335,1.970361394316257,-0.9476130554911232,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0045_xi_-0.9476_qNH_1.023_qOH_1.970.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0045_xi_-0.9476_qNH_1.023_qOH_1.970.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0045_xi_-0.9476_qNH_1.023_qOH_1.970.out,True,True,True,1,-284.335843661008,0.021622922646997722,13.568588816560228
+46,46,test,5,C2H5NO2,rxn1961,1.0240977607452837,1.9528591725369275,-0.9287614117916438,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0046_xi_-0.9288_qNH_1.024_qOH_1.953.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0046_xi_-0.9288_qNH_1.024_qOH_1.953.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0046_xi_-0.9288_qNH_1.024_qOH_1.953.out,True,True,True,1,-284.334550875828,0.02291570782705321,14.379823764891842
+47,47,test,5,C2H5NO2,rxn1961,1.025448008373654,1.93571831027692,-0.910270301903266,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0047_xi_-0.9103_qNH_1.025_qOH_1.936.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0047_xi_-0.9103_qNH_1.025_qOH_1.936.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0047_xi_-0.9103_qNH_1.025_qOH_1.936.out,True,True,True,1,-284.333242630812,0.02422395284304457,15.200759906739703
+48,48,test,5,C2H5NO2,rxn1961,1.0267984634031688,1.9189427977400944,-0.8921443343369257,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0048_xi_-0.8921_qNH_1.027_qOH_1.919.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0048_xi_-0.8921_qNH_1.027_qOH_1.919.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0048_xi_-0.8921_qNH_1.027_qOH_1.919.out,True,True,True,1,-284.331921620425,0.025544963230004214,16.029706439809285
+49,49,test,5,C2H5NO2,rxn1961,1.03269274629004,1.8945873769520896,-0.8618946306620499,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0049_xi_-0.8619_qNH_1.033_qOH_1.895.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0049_xi_-0.8619_qNH_1.033_qOH_1.895.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0049_xi_-0.8619_qNH_1.033_qOH_1.895.out,True,True,True,1,-284.329857527674,0.02760905598103136,17.324944196293544
+50,50,test,5,C2H5NO2,rxn1961,1.038636512750979,1.8709074567433897,-0.832270943992411,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0050_xi_-0.8323_qNH_1.039_qOH_1.871.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0050_xi_-0.8323_qNH_1.039_qOH_1.871.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0050_xi_-0.8323_qNH_1.039_qOH_1.871.out,True,True,True,1,-284.327734479321,0.029732104334016185,18.657177151551615
+51,51,test,5,C2H5NO2,rxn1961,1.0446305312529562,1.8479022459482537,-0.8032717146952975,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0051_xi_-0.8033_qNH_1.045_qOH_1.848.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0051_xi_-0.8033_qNH_1.045_qOH_1.848.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0051_xi_-0.8033_qNH_1.045_qOH_1.848.out,True,True,True,1,-284.325564704259,0.03190187939600264,20.018731559397054
+52,52,test,5,C2H5NO2,rxn1961,1.0506742586375513,1.8255120943508547,-0.7748378357133034,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0052_xi_-0.7748_qNH_1.051_qOH_1.826.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0052_xi_-0.7748_qNH_1.051_qOH_1.826.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0052_xi_-0.7748_qNH_1.051_qOH_1.826.out,True,True,True,1,-284.323353346123,0.034113237532039875,21.4063797401674
+53,53,test,5,C2H5NO2,rxn1961,1.0567712457527512,1.803707194317142,-0.7469359485643909,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0053_xi_-0.7469_qNH_1.057_qOH_1.804.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0053_xi_-0.7469_qNH_1.057_qOH_1.804.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0053_xi_-0.7469_qNH_1.057_qOH_1.804.out,True,True,True,1,-284.321111266505,0.03635531715002571,22.81330594191581
+54,54,test,5,C2H5NO2,rxn1961,1.0629222497243516,1.7824529409970278,-0.7195306912726762,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0054_xi_-0.7195_qNH_1.063_qOH_1.782.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0054_xi_-0.7195_qNH_1.063_qOH_1.782.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0054_xi_-0.7195_qNH_1.063_qOH_1.782.out,True,True,True,1,-284.318843855119,0.03862272853604054,24.23612806809559
+55,55,test,5,C2H5NO2,rxn1961,1.0691269207904557,1.7617413016534835,-0.6926143808630283,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0055_xi_-0.6926_qNH_1.069_qOH_1.762.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0055_xi_-0.6926_qNH_1.069_qOH_1.762.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0055_xi_-0.6926_qNH_1.069_qOH_1.762.out,True,True,True,1,-284.316563516564,0.04090306709105107,25.667062115292165
+56,56,test,5,C2H5NO2,rxn1961,1.0753879541448517,1.7415313508255608,-0.6661433966807091,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0056_xi_-0.6661_qNH_1.075_qOH_1.742.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0056_xi_-0.6661_qNH_1.075_qOH_1.742.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0056_xi_-0.6661_qNH_1.075_qOH_1.742.out,True,True,True,1,-284.314271302125,0.04319528153001784,27.105448392183405
+57,57,test,5,C2H5NO2,rxn1961,1.081704893560785,1.721824026393585,-0.6401191328327998,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0057_xi_-0.6401_qNH_1.082_qOH_1.722.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0057_xi_-0.6401_qNH_1.082_qOH_1.722.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0057_xi_-0.6401_qNH_1.082_qOH_1.722.out,True,True,True,1,-284.311980805931,0.045485777724024956,28.542756454083815
+58,58,test,5,C2H5NO2,rxn1961,1.088079213970012,1.7025873820801052,-0.6145081681100932,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0058_xi_-0.6145_qNH_1.088_qOH_1.703.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0058_xi_-0.6145_qNH_1.088_qOH_1.703.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0058_xi_-0.6145_qNH_1.088_qOH_1.703.out,True,True,True,1,-284.309695254148,0.04777132950704299,29.976961851245225
+59,59,test,5,C2H5NO2,rxn1961,1.094510687388117,1.68381498003697,-0.589304292648853,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0059_xi_-0.5893_qNH_1.095_qOH_1.684.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0059_xi_-0.5893_qNH_1.095_qOH_1.684.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0059_xi_-0.5893_qNH_1.095_qOH_1.684.out,True,True,True,1,-284.307425561658,0.050041021997003554,31.40121539176213
+60,60,test,5,C2H5NO2,rxn1961,1.101001466138764,1.6654888596612882,-0.5644873935225243,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0060_xi_-0.5645_qNH_1.101_qOH_1.665.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0060_xi_-0.5645_qNH_1.101_qOH_1.665.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0060_xi_-0.5645_qNH_1.101_qOH_1.665.out,True,True,True,1,-284.305179197375,0.05228738627999974,32.81083026139745
+61,61,test,5,C2H5NO2,rxn1961,1.1075513631170182,1.6475934368524052,-0.540042073735387,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0061_xi_-0.5400_qNH_1.108_qOH_1.648.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0061_xi_-0.5400_qNH_1.108_qOH_1.648.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0061_xi_-0.5400_qNH_1.108_qOH_1.648.out,True,True,True,1,-284.302960105852,0.05450647780304507,34.20333121578149
+62,62,test,5,C2H5NO2,rxn1961,1.1141611053932146,1.630115580603848,-0.5159544752106333,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0062_xi_-0.5160_qNH_1.114_qOH_1.630.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0062_xi_-0.5160_qNH_1.114_qOH_1.630.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0062_xi_-0.5160_qNH_1.114_qOH_1.630.out,True,True,True,1,-284.300772453599,0.05669413005603019,35.57610373034709
+63,63,test,5,C2H5NO2,rxn1961,1.1208320150963107,1.6130396427244893,-0.4922076276281786,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0063_xi_-0.4922_qNH_1.121_qOH_1.613.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0063_xi_-0.4922_qNH_1.121_qOH_1.613.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0063_xi_-0.4922_qNH_1.121_qOH_1.613.out,True,True,True,1,-284.29862059766,0.05884598599504898,36.92641371876455
+64,64,test,5,C2H5NO2,rxn1961,1.1275647391958803,1.596354615977157,-0.4687898767812768,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0064_xi_-0.4688_qNH_1.128_qOH_1.596.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0064_xi_-0.4688_qNH_1.128_qOH_1.596.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0064_xi_-0.4688_qNH_1.128_qOH_1.596.out,True,True,True,1,-284.296511485636,0.06095509801900789,38.24990149552608
+65,65,test,5,C2H5NO2,rxn1961,1.1391179976883783,1.5731651330009069,-0.4340471353125281,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0065_xi_-0.4340_qNH_1.139_qOH_1.573.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0065_xi_-0.4340_qNH_1.139_qOH_1.573.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0065_xi_-0.4340_qNH_1.139_qOH_1.573.out,True,True,True,1,-284.293651330936,0.06381525271905275,40.04467566690986
+66,66,test,5,C2H5NO2,rxn1961,1.1508601394982678,1.5506595797185785,-0.3997994402203104,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0066_xi_-0.3998_qNH_1.151_qOH_1.551.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0066_xi_-0.3998_qNH_1.151_qOH_1.551.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0066_xi_-0.3998_qNH_1.151_qOH_1.551.out,True,True,True,1,-284.290902666205,0.06656391745002566,41.76948882644502
+67,67,test,5,C2H5NO2,rxn1961,1.1627980720046518,1.5288042755139468,-0.366006203509295,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0067_xi_-0.3660_qNH_1.163_qOH_1.529.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0067_xi_-0.3660_qNH_1.163_qOH_1.529.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0067_xi_-0.3660_qNH_1.163_qOH_1.529.out,True,True,True,1,-284.288260547955,0.06920603570000594,43.42744305973595
+68,68,test,5,C2H5NO2,rxn1961,1.1749339968474333,1.5075616897982107,-0.3326276929507774,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0068_xi_-0.3326_qNH_1.175_qOH_1.508.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0068_xi_-0.3326_qNH_1.175_qOH_1.508.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0068_xi_-0.3326_qNH_1.175_qOH_1.508.out,True,True,True,1,-284.285765140825,0.0717014428300331,44.99333467531514
+69,69,test,5,C2H5NO2,rxn1961,1.187281053021786,1.486902418665122,-0.2996213656433359,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0069_xi_-0.2996_qNH_1.187_qOH_1.487.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0069_xi_-0.2996_qNH_1.187_qOH_1.487.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0069_xi_-0.2996_qNH_1.187_qOH_1.487.out,True,True,True,1,-284.283411401901,0.07405518175403358,46.47032814944801
+70,70,test,5,C2H5NO2,rxn1961,1.1998511855962586,1.4667929200950538,-0.2669417344987952,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0070_xi_-0.2669_qNH_1.200_qOH_1.467.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0070_xi_-0.2669_qNH_1.200_qOH_1.467.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0070_xi_-0.2669_qNH_1.200_qOH_1.467.out,True,True,True,1,-284.281206882709,0.07625970094602508,47.853684828037494
+71,71,test,5,C2H5NO2,rxn1961,1.2127539242476693,1.447241067183467,-0.2344871429357977,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0071_xi_-0.2345_qNH_1.213_qOH_1.447.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0071_xi_-0.2345_qNH_1.213_qOH_1.447.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0071_xi_-0.2345_qNH_1.213_qOH_1.447.out,True,True,True,1,-284.279193423524,0.07827316013100472,49.11714954212454
+72,72,test,5,C2H5NO2,rxn1961,1.2257929557008818,1.4282222844003127,-0.2024293286994309,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0072_xi_-0.2024_qNH_1.226_qOH_1.428.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0072_xi_-0.2024_qNH_1.226_qOH_1.428.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0072_xi_-0.2024_qNH_1.226_qOH_1.428.out,True,True,True,1,-284.27735084156,0.0801157420950176,50.273387181164146
+73,73,test,5,C2H5NO2,rxn1961,1.2389249699773237,1.409564642420203,-0.1706396724428796,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0073_xi_-0.1706_qNH_1.239_qOH_1.410.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0073_xi_-0.1706_qNH_1.239_qOH_1.410.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0073_xi_-0.1706_qNH_1.239_qOH_1.410.out,True,True,True,1,-284.275750221672,0.08171636198301258,51.277791325153814
+74,74,test,5,C2H5NO2,rxn1961,1.2524395511678703,1.3913849102694555,-0.1389453591015852,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0074_xi_-0.1389_qNH_1.252_qOH_1.391.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0074_xi_-0.1389_qNH_1.252_qOH_1.391.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0074_xi_-0.1389_qNH_1.252_qOH_1.391.out,True,True,True,1,-284.274324190348,0.08314239330701412,52.17263949118554
+75,75,test,5,C2H5NO2,rxn1961,1.2662017900195144,1.3737373491827125,-0.1075355591631979,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0075_xi_-0.1075_qNH_1.266_qOH_1.374.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0075_xi_-0.1075_qNH_1.266_qOH_1.374.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0075_xi_-0.1075_qNH_1.266_qOH_1.374.out,True,True,True,1,-284.273124883366,0.08434170028903054,52.9252159846352
+76,76,test,5,C2H5NO2,rxn1961,1.280240347389186,1.3564915638136663,-0.0762512164244801,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0076_xi_-0.0763_qNH_1.280_qOH_1.356.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0076_xi_-0.0763_qNH_1.280_qOH_1.356.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0076_xi_-0.0763_qNH_1.280_qOH_1.356.out,True,True,True,1,-284.272142407193,0.08532417646205204,53.54172909118545
+77,77,test,5,C2H5NO2,rxn1961,1.2945608835137663,1.3396398254757766,-0.0450789419620101,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0077_xi_-0.0451_qNH_1.295_qOH_1.340.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0077_xi_-0.0451_qNH_1.295_qOH_1.340.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0077_xi_-0.0451_qNH_1.295_qOH_1.340.out,True,True,True,1,-284.271378477138,0.0860881065170247,54.02110243815414
+78,78,test,5,C2H5NO2,rxn1961,1.3091716890737022,1.3231739978392112,-0.014002308765509,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0078_xi_-0.0140_qNH_1.309_qOH_1.323.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0078_xi_-0.0140_qNH_1.309_qOH_1.323.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0078_xi_-0.0140_qNH_1.309_qOH_1.323.out,True,True,True,1,-284.270830941912,0.08663564174304383,54.36468597982987
+79,79,test,5,C2H5NO2,rxn1961,1.3240816528154795,1.307083688113395,0.0169979647020848,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0079_xi_0.0170_qNH_1.324_qOH_1.307.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0079_xi_0.0170_qNH_1.324_qOH_1.307.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0079_xi_0.0170_qNH_1.324_qOH_1.307.out,True,True,True,1,-284.270502648429,0.08696393522603785,54.57069325066108
+80,80,test,5,C2H5NO2,rxn1961,1.339300937630778,1.2913577914947136,0.0479431461360644,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0080_xi_0.0479_qNH_1.339_qOH_1.291.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0080_xi_0.0479_qNH_1.339_qOH_1.291.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0080_xi_0.0479_qNH_1.339_qOH_1.291.out,True,True,True,1,-284.270391753902,0.08707482975302128,54.64028061695793
+81,81,test,5,C2H5NO2,rxn1961,1.352820149569742,1.274758059412541,0.0780620901572011,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0081_xi_0.0781_qNH_1.353_qOH_1.275.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0081_xi_0.0781_qNH_1.353_qOH_1.275.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0081_xi_0.0781_qNH_1.353_qOH_1.275.out,True,True,True,1,-284.270484135531,0.0869824481240471,54.582310269553076
+82,82,test,5,C2H5NO2,rxn1961,1.3667145034095036,1.2587530610502,0.1079614423593036,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0082_xi_0.1080_qNH_1.367_qOH_1.259.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0082_xi_0.1080_qNH_1.367_qOH_1.259.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0082_xi_0.1080_qNH_1.367_qOH_1.259.out,True,True,True,1,-284.27077326212,0.08669332153505138,54.40088059577296
+83,83,test,5,C2H5NO2,rxn1961,1.3805428445100505,1.2430497921639956,0.1374930523460549,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0083_xi_0.1375_qNH_1.381_qOH_1.243.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0083_xi_0.1375_qNH_1.381_qOH_1.243.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0083_xi_0.1375_qNH_1.381_qOH_1.243.out,True,True,True,1,-284.271242173797,0.08622440985800495,54.106634075957096
+84,84,test,5,C2H5NO2,rxn1961,1.3942679944593688,1.2275746776548846,0.1666933168044841,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0084_xi_0.1667_qNH_1.394_qOH_1.228.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0084_xi_0.1667_qNH_1.394_qOH_1.228.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0084_xi_0.1667_qNH_1.394_qOH_1.228.out,True,True,True,1,-284.271882805964,0.08558377769099934,53.704631321811924
+85,85,test,5,C2H5NO2,rxn1961,1.4079079091880846,1.2122781443538309,0.1956297648342537,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0085_xi_0.1956_qNH_1.408_qOH_1.212.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0085_xi_0.1956_qNH_1.408_qOH_1.212.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0085_xi_0.1956_qNH_1.408_qOH_1.212.out,True,True,True,1,-284.27268191193,0.08478467172500359,53.20318475741967
+86,86,test,5,C2H5NO2,rxn1961,1.4214677191821106,1.1971344082823807,0.2243333108997298,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0086_xi_0.2243_qNH_1.421_qOH_1.197.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0086_xi_0.2243_qNH_1.421_qOH_1.197.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0086_xi_0.2243_qNH_1.421_qOH_1.197.out,True,True,True,1,-284.273619590793,0.08384699286204977,52.6147823873466
+87,87,test,5,C2H5NO2,rxn1961,1.43723359384939,1.183084973511862,0.2541486203375278,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0087_xi_0.2541_qNH_1.437_qOH_1.183.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0087_xi_0.2541_qNH_1.437_qOH_1.183.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0087_xi_0.2541_qNH_1.437_qOH_1.183.out,True,True,True,1,-284.274769102776,0.08269748087900552,51.89345272750981
+88,88,test,5,C2H5NO2,rxn1961,1.4537838518678112,1.1693316299243484,0.2844522219434628,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0088_xi_0.2845_qNH_1.454_qOH_1.169.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0088_xi_0.2845_qNH_1.454_qOH_1.169.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0088_xi_0.2845_qNH_1.454_qOH_1.169.out,True,True,True,1,-284.276077239017,0.08138934463801206,51.07258484300367
+89,89,test,5,C2H5NO2,rxn1961,1.4698231406837612,1.155920799221605,0.3139023414621562,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0089_xi_0.3139_qNH_1.470_qOH_1.156.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0089_xi_0.3139_qNH_1.470_qOH_1.156.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0089_xi_0.3139_qNH_1.470_qOH_1.156.out,True,True,True,1,-284.277458843938,0.08000773971701847,50.205614665755164
+90,90,test,5,C2H5NO2,rxn1961,1.4860652193347972,1.1426825321926124,0.3433826871421848,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0090_xi_0.3434_qNH_1.486_qOH_1.143.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0090_xi_0.3434_qNH_1.486_qOH_1.143.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0090_xi_0.3434_qNH_1.486_qOH_1.143.out,True,True,True,1,-284.27895766835,0.07850891530500803,49.26508814735614
+91,91,test,5,C2H5NO2,rxn1961,1.502509351865787,1.129560058223694,0.372949293642093,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0091_xi_0.3729_qNH_1.503_qOH_1.130.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0091_xi_0.3729_qNH_1.503_qOH_1.130.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0091_xi_0.3729_qNH_1.503_qOH_1.130.out,True,True,True,1,-284.280542423661,0.07692415999400737,48.270639175731404
+92,92,test,5,C2H5NO2,rxn1961,1.5190482721293217,1.116704502334762,0.4023437697945595,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0092_xi_0.4023_qNH_1.519_qOH_1.117.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0092_xi_0.4023_qNH_1.519_qOH_1.117.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0092_xi_0.4023_qNH_1.519_qOH_1.117.out,True,True,True,1,-284.282176284835,0.07529029882005034,47.245375809872606
+93,93,test,5,C2H5NO2,rxn1961,1.5359597413207318,1.103778980804017,0.4321807605167147,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0093_xi_0.4322_qNH_1.536_qOH_1.104.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0093_xi_0.4322_qNH_1.536_qOH_1.104.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0093_xi_0.4322_qNH_1.536_qOH_1.104.out,True,True,True,1,-284.283889854639,0.07357672901599699,46.170094523468805
+94,94,test,5,C2H5NO2,rxn1961,1.5530589362064982,1.0911433974969034,0.4619155387095948,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0094_xi_0.4619_qNH_1.553_qOH_1.091.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0094_xi_0.4619_qNH_1.553_qOH_1.091.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0094_xi_0.4619_qNH_1.553_qOH_1.091.out,True,True,True,1,-284.285623241537,0.07184334211802934,45.082377822886635
+95,95,test,5,C2H5NO2,rxn1961,1.5707916552516896,1.0793957775702938,0.4913958776813958,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0095_xi_0.4914_qNH_1.571_qOH_1.079.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0095_xi_0.4914_qNH_1.571_qOH_1.079.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0095_xi_0.4914_qNH_1.571_qOH_1.079.out,True,True,True,1,-284.287371755729,0.07009482792602739,43.985168601981954
+96,96,test,5,C2H5NO2,rxn1961,1.5888453653391383,1.0676056837415873,0.5212396815975511,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0096_xi_0.5212_qNH_1.589_qOH_1.068.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0096_xi_0.5212_qNH_1.589_qOH_1.068.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0096_xi_0.5212_qNH_1.589_qOH_1.068.out,True,True,True,1,-284.289130188955,0.06833639469999753,42.881735093251834
+97,97,test,5,C2H5NO2,rxn1961,1.6021481235563162,1.0626731528800886,0.5394749706762276,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0097_xi_0.5395_qNH_1.602_qOH_1.063.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0097_xi_0.5395_qNH_1.602_qOH_1.063.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0097_xi_0.5395_qNH_1.602_qOH_1.063.out,True,True,True,1,-284.290359856753,0.06710672690201136,42.110106900142796
+98,98,test,5,C2H5NO2,rxn1961,1.6156680699080532,1.0577733088187646,0.5578947610892886,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0098_xi_0.5579_qNH_1.616_qOH_1.058.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0098_xi_0.5579_qNH_1.616_qOH_1.058.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0098_xi_0.5579_qNH_1.616_qOH_1.058.out,True,True,True,1,-284.291594319883,0.0658722637720075,41.335469590761676
+99,99,test,5,C2H5NO2,rxn1961,1.6294136778763737,1.052908563829264,0.5765051140471094,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0099_xi_0.5765_qNH_1.629_qOH_1.053.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0099_xi_0.5765_qNH_1.629_qOH_1.053.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0099_xi_0.5765_qNH_1.629_qOH_1.053.out,True,True,True,1,-284.292829549479,0.06463703417603028,40.560351316720784
+100,100,test,5,C2H5NO2,rxn1961,1.6433723992350713,1.0480758736525402,0.5952965255825311,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0100_xi_0.5953_qNH_1.643_qOH_1.048.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0100_xi_0.5953_qNH_1.643_qOH_1.048.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0100_xi_0.5953_qNH_1.643_qOH_1.048.out,True,True,True,1,-284.294061417627,0.06340516602801927,39.787342383125036
+101,101,test,5,C2H5NO2,rxn1961,1.657602525436635,1.0432897494008984,0.6143127760357368,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0101_xi_0.6143_qNH_1.658_qOH_1.043.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0101_xi_0.6143_qNH_1.658_qOH_1.043.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0101_xi_0.6143_qNH_1.658_qOH_1.043.out,True,True,True,1,-284.295285551781,0.06218103187404722,39.0191866040606
+102,102,test,5,C2H5NO2,rxn1961,1.6720595466269836,1.038532929474271,0.633526617152713,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0102_xi_0.6335_qNH_1.672_qOH_1.039.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0102_xi_0.6335_qNH_1.672_qOH_1.039.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0102_xi_0.6335_qNH_1.672_qOH_1.039.out,True,True,True,1,-284.296497177953,0.060969405702053336,38.25887970218809
+103,103,test,5,C2H5NO2,rxn1961,1.6867833872486802,1.0339021074490924,0.6528812797995878,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0103_xi_0.6529_qNH_1.687_qOH_1.034.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0103_xi_0.6529_qNH_1.687_qOH_1.034.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0103_xi_0.6529_qNH_1.687_qOH_1.034.out,True,True,True,1,-284.297704438331,0.05976214532404356,37.50131237740213
+104,104,test,5,C2H5NO2,rxn1961,1.701676025739487,1.0291461918435154,0.6725298338959715,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0104_xi_0.6725_qNH_1.702_qOH_1.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0104_xi_0.6725_qNH_1.702_qOH_1.029.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0104_xi_0.6725_qNH_1.702_qOH_1.029.out,True,True,True,1,-284.298887070096,0.05857951355903879,36.759199740608295
+105,105,test,5,C2H5NO2,rxn1961,1.7168787389777187,1.024458022599022,0.6924207163786968,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0105_xi_0.6924_qNH_1.717_qOH_1.024.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0105_xi_0.6924_qNH_1.717_qOH_1.024.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0105_xi_0.6924_qNH_1.717_qOH_1.024.out,True,True,True,1,-284.300064877496,0.05740170615899842,36.02011443853566
+106,106,test,5,C2H5NO2,rxn1961,1.732344787273856,1.0198299154505304,0.7125148718233256,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0106_xi_0.7125_qNH_1.732_qOH_1.020.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0106_xi_0.7125_qNH_1.732_qOH_1.020.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0106_xi_0.7125_qNH_1.732_qOH_1.020.out,True,True,True,1,-284.30122490195,0.056241681705046176,35.29218810360894
+107,107,test,5,C2H5NO2,rxn1961,1.748077335227494,1.01523385749625,0.7328434777312438,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0107_xi_0.7328_qNH_1.748_qOH_1.015.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0107_xi_0.7328_qNH_1.748_qOH_1.015.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0107_xi_0.7328_qNH_1.748_qOH_1.015.out,True,True,True,1,-284.302362970684,0.055103612971038274,34.5780391909558
+108,108,test,5,C2H5NO2,rxn1961,1.7640891581318674,1.0106650580698904,0.753424100061977,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0108_xi_0.7534_qNH_1.764_qOH_1.011.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0108_xi_0.7534_qNH_1.764_qOH_1.011.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0108_xi_0.7534_qNH_1.764_qOH_1.011.out,True,True,True,1,-284.303469248954,0.05399733470102319,33.88383909564101
+109,109,test,5,C2H5NO2,rxn1961,1.7804087986200767,1.0061283590345236,0.7742804395855531,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0109_xi_0.7743_qNH_1.780_qOH_1.006.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0109_xi_0.7743_qNH_1.780_qOH_1.006.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0109_xi_0.7743_qNH_1.780_qOH_1.006.out,True,True,True,1,-284.304552521034,0.052914062621027824,33.20407560252423
+110,110,test,5,C2H5NO2,rxn1961,1.7970521881799084,1.0016215183356396,0.7954306698442688,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0110_xi_0.7954_qNH_1.797_qOH_1.002.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0110_xi_0.7954_qNH_1.797_qOH_1.002.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0110_xi_0.7954_qNH_1.797_qOH_1.002.out,True,True,True,1,-284.30559969501,0.05186688864500866,32.546964011645954
+111,111,test,5,C2H5NO2,rxn1961,1.814046369815556,0.997144083708958,0.8169022861065979,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0111_xi_0.8169_qNH_1.814_qOH_0.997.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0111_xi_0.8169_qNH_1.814_qOH_0.997.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0111_xi_0.8169_qNH_1.814_qOH_0.997.out,True,True,True,1,-284.306626588211,0.0508399954440506,31.90257879925859
+112,112,test,5,C2H5NO2,rxn1961,1.8314068988110304,0.9926937879360348,0.8387131108749958,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0112_xi_0.8387_qNH_1.831_qOH_0.993.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0112_xi_0.8387_qNH_1.831_qOH_0.993.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0112_xi_0.8387_qNH_1.831_qOH_0.993.out,True,True,True,1,-284.307619955298,0.04984662835704512,31.279231541002865
+113,113,test,5,C2H5NO2,rxn1961,1.8438105178382531,0.9916764289688188,0.8521340888694345,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0113_xi_0.8521_qNH_1.844_qOH_0.992.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0113_xi_0.8521_qNH_1.844_qOH_0.992.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0113_xi_0.8521_qNH_1.844_qOH_0.992.out,True,True,True,1,-284.308366254302,0.04910032935305253,30.810921845560753
+114,114,test,5,C2H5NO2,rxn1961,1.8559989070114888,0.9908146352615348,0.8651842717499537,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0114_xi_0.8652_qNH_1.856_qOH_0.991.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0114_xi_0.8652_qNH_1.856_qOH_0.991.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0114_xi_0.8652_qNH_1.856_qOH_0.991.out,True,True,True,1,-284.309078893732,0.04838768992300402,30.36373385165935
+115,115,test,5,C2H5NO2,rxn1961,1.8685195662312104,0.9899526808122608,0.8785668854189499,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0115_xi_0.8786_qNH_1.869_qOH_0.990.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0115_xi_0.8786_qNH_1.869_qOH_0.990.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0115_xi_0.8786_qNH_1.869_qOH_0.990.out,True,True,True,1,-284.309784127273,0.04768245638200597,29.921193123300505
+116,116,test,5,C2H5NO2,rxn1961,1.8829154379009123,0.9883939180039422,0.8945215198969704,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0116_xi_0.8945_qNH_1.883_qOH_0.988.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0116_xi_0.8945_qNH_1.883_qOH_0.988.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0116_xi_0.8945_qNH_1.883_qOH_0.988.out,True,True,True,1,-284.310548602278,0.04691798137702108,29.44147781503629
+117,117,test,5,C2H5NO2,rxn1961,1.8963278194618824,0.987357796731406,0.908970022730476,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0117_xi_0.9090_qNH_1.896_qOH_0.987.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0117_xi_0.9090_qNH_1.896_qOH_0.987.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0117_xi_0.9090_qNH_1.896_qOH_0.987.out,True,True,True,1,-284.311254833164,0.04621175049101112,28.998311243233626
+118,118,test,5,C2H5NO2,rxn1961,1.909492879618482,0.9864852129471255,0.9230076666713564,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0118_xi_0.9230_qNH_1.909_qOH_0.986.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0118_xi_0.9230_qNH_1.909_qOH_0.986.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0118_xi_0.9230_qNH_1.909_qOH_0.986.out,True,True,True,1,-284.311918064002,0.045548519653038966,28.58212760895714
+119,119,test,5,C2H5NO2,rxn1961,1.9232498386639505,0.985524031560722,0.9377258071032282,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0119_xi_0.9377_qNH_1.923_qOH_0.986.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0119_xi_0.9377_qNH_1.923_qOH_0.986.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0119_xi_0.9377_qNH_1.923_qOH_0.986.out,True,True,True,1,-284.312574513254,0.04489207040103338,28.170199484123422
+120,120,test,5,C2H5NO2,rxn1961,1.938507961417892,0.9839868863861012,0.9545210750317908,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0120_xi_0.9545_qNH_1.939_qOH_0.984.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0120_xi_0.9545_qNH_1.939_qOH_0.984.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0120_xi_0.9545_qNH_1.939_qOH_0.984.out,True,True,True,1,-284.313244954979,0.04422162867604129,27.749490949925985
+121,121,test,5,C2H5NO2,rxn1961,1.9530358058151789,0.982929030202942,0.9701067756122368,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0121_xi_0.9701_qNH_1.953_qOH_0.983.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0121_xi_0.9701_qNH_1.953_qOH_0.983.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0121_xi_0.9701_qNH_1.953_qOH_0.983.out,True,True,True,1,-284.313889146558,0.04357743709704209,27.34525463103297
+122,122,test,5,C2H5NO2,rxn1961,1.9677017601718056,0.9819721933316624,0.9857295668401432,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0122_xi_0.9857_qNH_1.968_qOH_0.982.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0122_xi_0.9857_qNH_1.968_qOH_0.982.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0122_xi_0.9857_qNH_1.968_qOH_0.982.out,True,True,True,1,-284.314491656867,0.04297492678801973,26.96717370393877
+123,123,test,5,C2H5NO2,rxn1961,1.9830579220850792,0.9807890537502524,1.002268868334827,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0123_xi_1.0023_qNH_1.983_qOH_0.981.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0123_xi_1.0023_qNH_1.983_qOH_0.981.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0123_xi_1.0023_qNH_1.983_qOH_0.981.out,True,True,True,1,-284.315085880442,0.042380703213041215,26.594292780965603
+124,124,test,5,C2H5NO2,rxn1961,1.9986265358927475,0.9796224329487416,1.019004102944006,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0124_xi_1.0190_qNH_1.999_qOH_0.980.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0124_xi_1.0190_qNH_1.999_qOH_0.980.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0124_xi_1.0190_qNH_1.999_qOH_0.980.out,True,True,True,1,-284.315655358631,0.041811225024048326,26.2369398221362
+125,125,test,5,C2H5NO2,rxn1961,2.014310835478373,0.978532445571587,1.035778389906786,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0125_xi_1.0358_qNH_2.014_qOH_0.979.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0125_xi_1.0358_qNH_2.014_qOH_0.979.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0125_xi_1.0358_qNH_2.014_qOH_0.979.out,True,True,True,1,-284.316189385568,0.04127719808701613,25.901832859777297
+126,126,test,5,C2H5NO2,rxn1961,2.0301804394479217,0.9774808045144012,1.0526996349335205,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0126_xi_1.0527_qNH_2.030_qOH_0.977.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0126_xi_1.0527_qNH_2.030_qOH_0.977.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0126_xi_1.0527_qNH_2.030_qOH_0.977.out,True,True,True,1,-284.316695209937,0.04077137371803019,25.584423276058548
+127,127,test,5,C2H5NO2,rxn1961,2.0468258878751637,0.9763547626972116,1.0704711251779515,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0127_xi_1.0705_qNH_2.047_qOH_0.976.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0127_xi_1.0705_qNH_2.047_qOH_0.976.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0127_xi_1.0705_qNH_2.047_qOH_0.976.out,True,True,True,1,-284.317193111285,0.04027347237001777,25.271985463063384
+128,128,test,5,C2H5NO2,rxn1961,2.063663728031994,0.975230646071222,1.088433081960772,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0128_xi_1.0884_qNH_2.064_qOH_0.975.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0128_xi_1.0884_qNH_2.064_qOH_0.975.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0128_xi_1.0884_qNH_2.064_qOH_0.975.out,True,True,True,1,-284.317654000304,0.03981258335102211,24.982773237181043
+129,129,test,5,C2H5NO2,rxn1961,2.0745744763109792,0.97490320431499,1.0996712719959891,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0129_xi_1.0997_qNH_2.075_qOH_0.975.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0129_xi_1.0997_qNH_2.075_qOH_0.975.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0129_xi_1.0997_qNH_2.075_qOH_0.975.out,True,True,True,1,-284.317981131617,0.03948545203803633,24.7774952390404
+130,130,test,5,C2H5NO2,rxn1961,2.0855788396200987,0.9747525355406332,1.1108263040794657,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0130_xi_1.1108_qNH_2.086_qOH_0.975.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0130_xi_1.1108_qNH_2.086_qOH_0.975.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0130_xi_1.1108_qNH_2.086_qOH_0.975.out,True,True,True,1,-284.318297407152,0.039169176503037306,24.579029344434097
+131,131,test,5,C2H5NO2,rxn1961,2.095361460055917,0.9751665168187758,1.1201949432371412,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0131_xi_1.1202_qNH_2.095_qOH_0.975.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0131_xi_1.1202_qNH_2.095_qOH_0.975.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0131_xi_1.1202_qNH_2.095_qOH_0.975.out,True,True,True,1,-284.31856424426,0.03890233939500831,24.411586531131142
+132,132,test,5,C2H5NO2,rxn1961,2.1071275835184635,0.974615912245034,1.1325116712734298,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0132_xi_1.1325_qNH_2.107_qOH_0.975.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0132_xi_1.1325_qNH_2.107_qOH_0.975.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0132_xi_1.1325_qNH_2.107_qOH_0.975.out,True,True,True,1,-284.318851357801,0.038615225854016444,24.231420064045057
+133,133,test,5,C2H5NO2,rxn1961,2.118846312824394,0.9739332968673842,1.1449130159570098,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0133_xi_1.1449_qNH_2.119_qOH_0.974.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0133_xi_1.1449_qNH_2.119_qOH_0.974.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0133_xi_1.1449_qNH_2.119_qOH_0.974.out,True,True,True,1,-284.319112173457,0.0383544101980533,24.067755768960662
+134,134,test,5,C2H5NO2,rxn1961,2.1309262076814184,0.9732432190412778,1.1576829886401407,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0134_xi_1.1577_qNH_2.131_qOH_0.973.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0134_xi_1.1577_qNH_2.131_qOH_0.973.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0134_xi_1.1577_qNH_2.131_qOH_0.973.out,True,True,True,1,-284.319358090346,0.038108493309039204,23.91344059128771
+135,135,test,5,C2H5NO2,rxn1961,2.142516185825212,0.972821251279807,1.1696949345454049,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0135_xi_1.1697_qNH_2.143_qOH_0.973.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0135_xi_1.1697_qNH_2.143_qOH_0.973.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0135_xi_1.1697_qNH_2.143_qOH_0.973.out,True,True,True,1,-284.319570801065,0.03789578258999882,23.77996259986851
+136,136,test,5,C2H5NO2,rxn1961,2.154233985407574,0.972484395750992,1.1817495896565815,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0136_xi_1.1817_qNH_2.154_qOH_0.972.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0136_xi_1.1817_qNH_2.154_qOH_0.972.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0136_xi_1.1817_qNH_2.154_qOH_0.972.out,True,True,True,1,-284.319761990751,0.03770459290404915,23.659989260604014
+137,137,test,5,C2H5NO2,rxn1961,2.165987324936659,0.9721595736653494,1.1938277512713094,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0137_xi_1.1938_qNH_2.166_qOH_0.972.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0137_xi_1.1938_qNH_2.166_qOH_0.972.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0137_xi_1.1938_qNH_2.166_qOH_0.972.out,True,True,True,1,-284.319926154689,0.03754042896599685,23.55697483418705
+138,138,test,5,C2H5NO2,rxn1961,2.1775961024069863,0.9718836907782205,1.205712411628766,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0138_xi_1.2057_qNH_2.178_qOH_0.972.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0138_xi_1.2057_qNH_2.178_qOH_0.972.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0138_xi_1.2057_qNH_2.178_qOH_0.972.out,True,True,True,1,-284.320085124493,0.03738145916202029,23.45721977611183
+139,139,test,5,C2H5NO2,rxn1961,2.1899852319885387,0.9714342251153189,1.21855100687322,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0139_xi_1.2186_qNH_2.190_qOH_0.971.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0139_xi_1.2186_qNH_2.190_qOH_0.971.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0139_xi_1.2186_qNH_2.190_qOH_0.971.out,True,True,True,1,-284.320224805086,0.037241778569011785,23.369568880665057
+140,140,test,5,C2H5NO2,rxn1961,2.20221895815527,0.97109183823047,1.2311271199248,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0140_xi_1.2311_qNH_2.202_qOH_0.971.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0140_xi_1.2311_qNH_2.202_qOH_0.971.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0140_xi_1.2311_qNH_2.202_qOH_0.971.out,True,True,True,1,-284.320338916695,0.037127666960032,23.29796276493686
+141,141,test,5,C2H5NO2,rxn1961,2.213835064616349,0.9710259668594844,1.2428090977568649,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0141_xi_1.2428_qNH_2.214_qOH_0.971.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0141_xi_1.2428_qNH_2.214_qOH_0.971.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0141_xi_1.2428_qNH_2.214_qOH_0.971.out,True,True,True,1,-284.320422202322,0.03704438133303256,23.24570024494668
+142,142,test,5,C2H5NO2,rxn1961,2.2267544859193515,0.9705543361458788,1.2562001497734727,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0142_xi_1.2562_qNH_2.227_qOH_0.971.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0142_xi_1.2562_qNH_2.227_qOH_0.971.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0142_xi_1.2562_qNH_2.227_qOH_0.971.out,True,True,True,1,-284.320495428521,0.036971155134040146,23.19975011133393
+143,143,test,5,C2H5NO2,rxn1961,2.239349236579677,0.970130675420386,1.269218561159291,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0143_xi_1.2692_qNH_2.239_qOH_0.970.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0143_xi_1.2692_qNH_2.239_qOH_0.970.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0143_xi_1.2692_qNH_2.239_qOH_0.970.out,True,True,True,1,-284.320548165002,0.03691841865304468,23.166657469883855
+144,144,test,5,C2H5NO2,rxn1961,2.2521009749542067,0.9697002241846358,1.282400750769571,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0144_xi_1.2824_qNH_2.252_qOH_0.970.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/orca_inputs/mep_0144_xi_1.2824_qNH_2.252_qOH_0.970.inp,runs/glycine_pt_mep_145/orca_outputs/mep_0144_xi_1.2824_qNH_2.252_qOH_0.970.out,True,True,True,1,-284.320580283363,0.03688630029205342,23.146502894072487

orca_wb97x_631gd_glycine_pt_mep_145/diagnostics/orca_energies.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:afa193458f4966fb6615b7b26030030d9f70d7d3c9b95f4d5abf2e859aced60a
+size 32829

orca_wb97x_631gd_glycine_pt_mep_145/diagnostics/orca_vib_summary.csv

@@ -0,0 +1,146 @@
+grid_id,q_nh,q_oh,lowest_frequency_cm1,lowest_vib_eval_ev_ang2_amu,n_negative,n_negative_frequency,curvature_q_nh_ev_ang2,curvature_q_oh_ev_ang2,curvature_pt_ev_ang2,unstable_mode_pt_alignment,unstable_mode_pt_abs_alignment,reaction_center_hessian_frobenius_ev_ang2
+0,1.0064092301211405,2.5185160944407583,127.58474046282466,0.059860089973065606,0,0,112.56298043377784,25.89877509399142,61.10718333309319,0.0015218217760978087,0.0015218217760978087,167.59613818434545
+1,1.0063722713311878,2.5117882990285367,126.75669023281493,0.059085603462151484,0,0,112.6911319585731,25.735041172232087,61.11766826770665,-0.0015300522870560873,0.0015300522870560873,167.79281510651313
+2,1.0069756568477726,2.5062953200929488,134.8350397860937,0.0668567762477882,0,0,112.59916121443707,25.607106086140373,61.0453959898374,0.0023453166275334953,0.0023453166275334953,167.6740101115717
+3,1.0066473928105086,2.500053826265895,130.69685487453134,0.0628159840763594,0,0,112.87031058731792,25.484446850245252,61.122347397891296,0.002041234556451883,0.002041234556451883,167.9964629311664
+4,1.006335606610954,2.494273185366217,128.06451373120447,0.060311135467420514,0,0,113.13379903126093,25.37092429942245,61.19796827079023,-0.002337784224822138,0.002337784224822138,168.351625813714
+5,1.0060897949604597,2.488907313147571,127.1424562127679,0.059445788396071106,0,0,113.34399442461451,25.275247294055134,61.25798556125281,-0.002886130370480726,0.002886130370480726,168.6919462960099
+6,1.0058732839670437,2.4838130968065,126.47883982261112,0.05882685652109381,0,0,113.51330170004447,25.184512284530054,61.29814532763708,-0.0031184721870354077,0.0031184721870354077,168.93720086366272
+7,1.005797675004562,2.4786613387733394,127.80493191417145,0.06006688664677343,0,0,113.59346586246996,25.086250579896365,61.302651953494724,-0.0033319299632111497,0.0033319299632111497,169.10729979299487
+8,1.0057462541128204,2.473378033455713,129.02814086423996,0.06122217769379764,0,0,113.68024693294265,24.981587155085112,61.31240975764118,0.0045236927589153075,0.0045236927589153075,169.30615291500678
+9,1.0057190307246162,2.468124187777543,130.5797204246467,0.06270343951152652,0,0,113.75866834757922,24.87001337338076,61.31830725397853,-0.01693140014452727,0.01693140014452727,169.46987054073406
+10,1.0060171793881842,2.46304177105648,110.5771477584876,0.044964592533147885,0,0,113.60262791156269,24.757751268741604,61.22320380094388,-0.06875919301948588,0.06875919301948588,169.4265700228373
+11,1.0059448652110858,2.4561693423662008,-163.88284995665532,-0.09876587389705109,1,1,114.04922088735479,24.595960577839225,61.40232605260275,-0.06639355285859747,0.06639355285859747,169.93867987261214
+12,1.005590557087321,2.451130383764597,-162.46854915117223,-0.09706854066312368,1,1,114.17204163551344,24.509841111373987,61.41888895536419,-0.06388681198675615,0.06388681198675615,170.090041547382
+13,1.0053182969867016,2.446413910525648,-169.3009880944101,-0.1054044341653645,1,1,114.26010462609628,24.437413968415623,61.429185246131766,0.06049929278868366,0.06049929278868366,170.28046070150862
+14,1.0052225295034911,2.441608593275178,-172.7588642133177,-0.10975405538719842,1,1,114.23347949160221,24.360211976058324,61.39289497537788,-0.05776738553443296,0.05776738553443296,170.3806642191202
+15,1.005064992470584,2.436983085603169,-178.0248775733196,-0.11654705040552159,1,1,114.24500812597806,24.286075671183266,61.37416862422535,0.055028398805098785,0.055028398805098785,170.50724367323429
+16,1.0049720544701068,2.432450192939016,-181.94787370977923,-0.12174015905538964,1,1,114.2210915507238,24.209728023071257,61.33931054694599,-0.051903727449084974,0.051903727449084974,170.59306246891433
+17,1.0050455453881797,2.4188091467076536,-199.91631622714536,-0.14697260009112034,1,1,114.11382374669715,23.99083004368617,61.24797864952209,0.04807885708787135,0.04807885708787135,170.59668143535535
+18,1.0050475421458518,2.4052950571868807,-215.93775673412046,-0.17147352133546145,1,1,114.04712364336886,23.777505650006155,61.178974325422125,-0.04656421218031447,0.04656421218031447,170.62519804282874
+19,1.0050778228487005,2.392168400214991,-228.13346131684054,-0.19138939753738718,1,1,113.9532494813816,23.57950479433359,61.10206354682927,-0.044248865922783785,0.044248865922783785,170.633176013629
+20,1.0051117393188371,2.379252767454389,-238.80070714591082,-0.20970612364530097,1,1,113.85385501237543,23.390105906311447,61.026130949521466,0.04228487169924621,0.04228487169924621,170.6348800924069
+21,1.005145097957237,2.366533815935705,-250.03243687292007,-0.22989662894601948,1,1,113.76151664535453,23.20853382413128,60.95552264040818,0.03991642372106337,0.03991642372106337,170.64136475611673
+22,1.0051776261455252,2.3539339007399023,-262.55283536793644,-0.2534972902631988,1,1,113.68070361747274,23.03225598776018,60.89198663861528,0.03739514595302003,0.03739514595302003,170.6553199383546
+23,1.0052085014532093,2.34125096451761,-276.14405274178745,-0.28042148474053435,1,1,113.61064756787731,22.853068685532186,60.8366556923881,-0.036450513235645646,0.036450513235645646,170.6777282793684
+24,1.0052388527508964,2.3286790243673363,-290.79926534788416,-0.31097573692490255,1,1,113.54935142128127,22.68031109213351,60.787163614626486,-0.03457817112497702,0.03457817112497702,170.70747426994603
+25,1.005268440879262,2.3161275153404675,-308.9839622222285,-0.35108459345621995,1,1,113.51337261035157,22.511207812430797,60.75104983815861,-0.0313172603942714,0.0313172603942714,170.76080322611932
+26,1.0053686686938683,2.303609222199653,-330.0319155516668,-0.4005454254509837,1,1,113.46751529074915,22.347526902572863,60.711232707316675,0.024756046542493422,0.024756046542493422,170.80474808418967
+27,1.0053380575821556,2.2912479564764783,-346.69049030457523,-0.4420015109639232,1,1,113.47319714284994,22.19413115378661,60.69853835695664,-0.019342057709588342,0.019342057709588342,170.90424297982022
+28,1.0053627994406975,2.278972260625708,-356.0108075633626,-0.4660862166714573,1,1,113.40362700825138,22.048492949375497,60.65776277676555,0.015467889743527148,0.015467889743527148,170.94525661176527
+29,1.005421679657126,2.26670375737282,-362.78846902335243,-0.48400165362407505,1,1,113.29988547113862,21.908422241676217,60.605669420850504,0.012030596319814672,0.012030596319814672,170.96195262594384
+30,1.0056066891153623,2.2544260401746508,-366.41064369459764,-0.49371469902781917,1,1,113.10713188090668,21.773559139913928,60.51706070264332,-0.007606918961494621,0.007606918961494621,170.91462004151703
+31,1.0054860697187369,2.242133486191741,-372.430375902094,-0.5100703586959013,1,1,113.09833442746304,21.648034850802738,60.51412831191035,0.0029896599225974273,0.0029896599225974273,171.01815536361357
+32,1.005532109954985,2.229915174481888,-373.2440830248256,-0.5123016551318722,1,1,112.9461355299221,21.529766246487696,60.451353847143515,-0.0011374155655701939,0.0011374155655701939,171.0183261322239
+33,1.006832792873122,2.207469008540712,-385.3505709257004,-0.5460745156714192,1,1,112.23655071286531,21.309108100205236,60.13665950599942,-0.0018498143623562938,0.0018498143623562938,170.49350563910124
+34,1.0081374523150506,2.185554624331465,-397.32776563302144,-0.5805474551915906,1,1,111.52521790289698,21.10863987716404,59.814797498851675,-0.000717401290692073,0.000717401290692073,169.95908220001854
+35,1.0094438638148449,2.164131852831588,-408.4231500979023,-0.6134237644510481,1,1,110.8130038937661,20.925850097875816,59.48359791039933,0.00032637716414936336,0.00032637716414936336,169.41718497557943
+36,1.0107567169260394,2.14313410701354,-418.5434246931228,-0.6442003297534005,1,1,110.10251660537186,20.758577456679753,59.14210004222403,8.979859264271677e-05,8.979859264271677e-05,168.8729591443231
+37,1.012073696426915,2.122509105111832,-428.0151585868593,-0.6736870452852355,1,1,109.39451955359972,20.60629070291741,58.791422433336564,-0.004371667838920891,0.004371667838920891,168.32771907026694
+38,1.0133896000918876,2.10231277424845,-436.97589704087994,-0.7021903564968338,1,1,108.69715194681422,20.47083456581165,58.43892729935425,0.005465340424009078,0.005465340424009078,167.79077081423037
+39,1.0147069613444035,2.0824805984197745,-444.91062404399986,-0.7279230110653637,1,1,108.00159256144289,20.353633208839845,58.084650917724396,0.0037249588244783628,0.0037249588244783628,167.25207060384008
+40,1.0160329579365914,2.062989913795977,-452.3089511707891,-0.7523332577491021,1,1,107.30346511035769,20.256020193946426,57.72787048784784,-0.0030569155681640487,0.0030569155681640487,166.71377528675998
+41,1.0173673303585502,2.043811693333466,-459.0266842380593,-0.7748466528300729,1,1,106.5997409736128,20.174487495003532,57.363557037282,0.0015427961135804822,0.0015427961135804822,166.17441663326682
+42,1.0187101423137326,2.0249571959437898,-465.2634319678172,-0.7960452137897289,1,1,105.88907153651373,20.104310190079886,56.98636477329194,0.0009326696384208876,0.0009326696384208876,165.63659894040381
+43,1.0200545246865271,2.006420987890646,-471.0950879738412,-0.816125687532508,1,1,105.17502696168346,20.03970945462701,56.59308539515102,-0.0012903160896860345,0.0012903160896860345,165.1035914715939
+44,1.02140052301088,1.9882182213281712,-476.3890247151727,-0.8345711938543101,1,1,104.4574875609855,19.97777904484885,56.18199141745202,0.001709332802314856,0.001709332802314856,164.57515992346134
+45,1.0227483388251335,1.970361394316257,-481.03487283750695,-0.850928401758165,1,1,103.73733784284211,19.918121362203244,55.753929347549835,0.0013826682106909355,0.0013826682106909355,164.04998230727685
+46,1.0240977607452837,1.9528591725369275,-485.3916812292241,-0.8664121897018857,1,1,103.01442697467479,19.865272826697822,55.31429808642594,0.0020123266747244465,0.0020123266747244465,163.52617144587634
+47,1.025448008373654,1.93571831027692,-489.39199434705074,-0.8807519577787905,1,1,102.29116690186036,19.823883535522654,54.86965617280199,-0.00158018216181867,0.00158018216181867,163.00271387126853
+48,1.0267984634031688,1.9189427977400944,-493.11805240198163,-0.8942144823572957,1,1,101.56855517205403,19.797717207715866,54.42469434410835,-0.001664497814667085,0.001664497814667085,162.4805849697558
+49,1.03269274629004,1.8945873769520896,-489.5165990727215,-0.8812005132769956,1,1,98.53208275591335,19.712522601056936,52.6966016278,0.000820191813848033,0.000820191813848033,160.3299939324396
+50,1.038636512750979,1.8709074567433897,-486.39955617292264,-0.8700139888609897,1,1,95.5578916766699,19.619083999586106,50.94649199769703,-0.0014748034153290713,0.0014748034153290713,158.25223293503174
+51,1.0446305312529562,1.8479022459482537,-483.36825325994977,-0.8592037076315048,1,1,92.64533981578333,19.50377069775381,49.168331430449,0.0009544704344543362,0.0009544704344543362,156.25094827744041
+52,1.0506742586375513,1.825512094350855,-480.4840596923564,-0.8489807914538692,1,1,89.81036753694445,19.3603727586159,47.37530695140657,-0.00023342558142378352,0.00023342558142378352,154.33879653111626
+53,1.0567712457527512,1.803707194317142,-477.11439234875525,-0.8371146272432792,1,1,87.0413925631827,19.185413937813315,45.56650244114208,-0.0002355219236245432,0.0002355219236245432,152.50604881975838
+54,1.0629222497243516,1.7824529409970278,-472.985565093022,-0.8226889598718656,1,1,84.340714091607,18.995845302821433,43.7608273666508,0.000252983475808295,0.000252983475808295,150.74382109646555
+55,1.0691269207904557,1.7617413016534835,-468.4026553925235,-0.8068235991127193,1,1,81.70414862633979,18.810265370674713,41.972926932884384,0.000392010304588789,0.000392010304588789,149.04686262868964
+56,1.0753879541448517,1.7415313508255608,-463.79670522886767,-0.7910341152993862,1,1,79.1279690581536,18.599421176213784,40.16879267720205,-0.0003007834121169577,0.0003007834121169577,147.42537079492337
+57,1.081704893560785,1.721824026393585,-458.17102197406905,-0.7719605933656875,1,1,76.601682011781,18.326623880884632,38.307072847095945,-0.0019583053850670347,0.0019583053850670347,145.87971474085788
+58,1.088079213970012,1.7025873820801052,-451.7082868357889,-0.7503363936610142,1,1,74.13165277599488,17.985593656301322,36.3882146897178,0.0022734560938769913,0.0022734560938769913,144.40733285527295
+59,1.094510687388117,1.68381498003697,-444.0548463983724,-0.7251254102656705,1,1,71.7280796431895,17.612495627672846,34.466218918072656,0.0022217116153794864,0.0022217116153794864,143.00064637641842
+60,1.101001466138764,1.6654888596612882,-435.8517629322014,-0.6985821906534353,1,1,69.41108768171405,17.269105244815858,32.631346372258385,-0.0017432627480778273,0.0017432627480778273,141.65606807032756
+61,1.1075513631170182,1.6475934368524052,-426.7457823390263,-0.6696970269020053,1,1,67.16732761908227,16.958166466878087,30.877327961611456,0.0022160810393228344,0.0022160810393228344,140.37326254435828
+62,1.1141611053932146,1.630115580603848,-417.33198609738906,-0.6404765596249864,2,2,64.96844154842249,16.603198977408944,29.096006638133275,0.015251697293205912,0.015251697293205912,139.16120701061794
+63,1.120832015096311,1.6130396427244893,-414.63183371664115,-0.6322155603065522,2,2,62.82343048426109,16.12955633559025,27.22056951649965,0.7070691094329036,0.7070691094329036,138.04842153139944
+64,1.1275647391958803,1.596354615977157,-618.712626806262,-1.4077251002129518,2,2,60.72885902289534,15.546437236518294,25.269181173875673,-0.8521746370741,0.8521746370741,137.02342205215297
+65,1.1391179976883783,1.5731651330009069,-842.249977637947,-2.60868662774191,2,2,57.4643384562441,14.684375682236732,22.35339277318209,0.881035372861769,0.881035372861769,135.71364163829003
+66,1.1508601394982678,1.550659579718578,-1007.6435455270308,-3.7338232046620408,2,2,54.511140838232556,13.986778666485215,19.833678631969953,0.8985813071600913,0.8985813071600913,134.52403287772594
+67,1.1627980720046518,1.5288042755139468,-1176.251386781057,-5.087919045772015,2,2,51.65569971452831,13.120482017705204,17.12641123811136,0.9130832008977272,0.9130832008977272,133.517681307518
+68,1.1749339968474333,1.5075616897982107,-1316.6371338221545,-6.374881185526888,2,2,49.07867520428844,12.290324355731302,14.665560716427363,-0.9236433387081555,0.9236433387081555,132.6533326137447
+69,1.187281053021786,1.486902418665122,-1433.5948043504056,-7.557753662296931,2,2,46.75525370222296,11.540002160742329,12.490061208609639,-0.931360166373628,0.931360166373628,131.89502925556556
+70,1.1998511855962586,1.4667929200950538,-1578.009525519706,-9.157124874008673,2,2,44.38862762096058,10.302784411477584,9.710808743879301,0.9393931146194885,0.9393931146194885,131.4056249691822
+71,1.2127539242476693,1.447241067183467,-1668.704695506665,-10.23997441806906,2,2,42.50050400855506,9.538473011846522,7.828033253035984,0.9441237880518598,0.9441237880518598,130.8964405500285
+72,1.2257929557008818,1.4282222844003127,-1721.257008426492,-10.895102962987657,2,2,41.05612105398892,9.166151229298643,6.69306949080336,-0.9466661947167391,0.9466661947167391,130.3770776025347
+73,1.2389249699773237,1.409564642420203,-1807.0443725600296,-12.008189409151663,2,2,39.482338747185686,8.32259269597436,4.86079070926656,-0.9505221203407619,0.9505221203407619,130.0903055398043
+74,1.2524395511678703,1.3913849102694555,-1892.837068932649,-13.175477409180642,1,1,37.97080238804169,7.403214906785379,2.9542018822942073,0.954257924271052,0.954257924271052,129.88383723626137
+75,1.2662017900195144,1.3737373491827125,-1935.5452395114917,-13.776742742621076,1,1,36.98452737895765,6.993248223050464,1.978140626075324,0.9560122782125331,0.9560122782125331,129.62879174968404
+76,1.280240347389186,1.3564915638136663,-1948.540845272767,-13.962362957670278,1,1,36.39799153018365,6.961955328634755,1.6818476215257907,0.9565689267337664,0.9565689267337664,129.334735690378
+77,1.2945608835137663,1.3396398254757766,-1975.200954947987,-14.347045296508316,1,1,35.726390126820085,6.738634070283067,1.0745850571398827,0.9578478392090923,0.9578478392090923,129.11273781576412
+78,1.3091716890737024,1.3231739978392112,-2006.7221579026,-14.808613144744589,1,1,35.0727319869833,6.404974231489666,0.33898506895921215,-0.9594083404553283,0.9594083404553283,128.9423909249872
+79,1.3240816528154795,1.307083688113395,-2018.4215704260127,-14.981788202993783,1,1,34.698506290028234,6.315382132273161,0.05353336587509443,-0.960225674413953,0.960225674413953,128.74815690934355
+80,1.339300937630778,1.2913577914947136,-2008.0099601298768,-14.827625925252681,1,1,34.610315483315496,6.533128225478129,0.2702445204568724,-0.9603630370570461,0.9603630370570461,128.52889437400526
+81,1.352820149569742,1.274758059412541,-1970.620299829726,-14.2805784770861,1,1,34.89716357493242,7.191853319259335,1.0207311169861972,0.9596219803297206,0.9596219803297206,128.45118406194445
+82,1.3667145034095038,1.2587530610502,-1939.8225365704218,-13.837699552591841,1,1,35.06638021106609,7.8873312828353,1.6114747435988723,-0.9593808051447601,0.9593808051447601,128.39469511781206
+83,1.3805428445100505,1.2430497921639956,-1926.5718532414926,-13.64929806713353,1,1,35.02497928874048,8.505816754196136,1.8116592400946465,-0.960105782832253,0.960105782832253,128.43608379141537
+84,1.3942679944593688,1.2275746776548846,-1884.1189901092291,-13.054388987202833,1,1,35.31179619859925,9.598800977481323,2.661640530189672,-0.9596740775169569,0.9596740775169569,128.45151658636104
+85,1.4079079091880846,1.2122781443538309,-1804.259552900357,-11.971206505269574,1,1,35.972304369937405,11.258456705474462,4.301294307363817,-0.9574985389949382,0.9574985389949382,128.43916244165575
+86,1.4214677191821106,1.1971344082823807,-1709.0313513077022,-10.740882239226027,1,1,36.71064696736629,13.224151143684177,6.208678322489398,-0.9542841656445292,0.9542841656445292,128.4747078310304
+87,1.43723359384939,1.183084973511862,-1611.192122844902,-9.546288509688445,1,1,37.35077306031441,15.258097626875706,8.120994354771758,-0.9504536687866392,0.9504536687866392,128.4981989190971
+88,1.4537838518678112,1.1693316299243484,-1524.117608263011,-8.542340072202117,1,1,37.79843683061623,17.351641417203478,9.810454240995682,0.9463918955675009,0.9463918955675009,128.6548927576492
+89,1.469823140683761,1.155920799221605,-1419.9946637487808,-7.415036964549769,1,1,38.32055254903336,19.722194544903857,11.772158535943284,-0.9402667530422893,0.9402667530422893,128.82112117653708
+90,1.4860652193347974,1.1426825321926124,-1261.1943098917054,-5.8493000667065544,1,1,39.230877103334144,22.671495781162097,14.582930631841878,-0.928325542556683,0.928325542556683,129.03586900273834
+91,1.502509351865787,1.129560058223694,-1095.0268613779724,-4.409500955860291,1,1,40.014980198633864,25.87378183307841,17.388353486487272,-0.9111355316148202,0.9111355316148202,129.42403060980757
+92,1.5190482721293217,1.116704502334762,-941.2302911354695,-3.2578545167737962,1,1,40.5883043624355,29.174618943239,19.962807496479513,-0.888858295331037,0.888858295331037,129.945770050759
+93,1.5359597413207318,1.103778980804017,-733.3037261266353,-1.9774598719691212,1,1,41.352718780229004,32.96834496800532,23.09560914134555,-0.8508735621745505,0.8508735621745505,130.60115423696368
+94,1.5530589362064984,1.0911433974969034,-470.3159345362992,-0.8134283076263075,1,1,42.142876728875024,37.11402561773918,26.515909614897048,-0.7877995854646543,0.7877995854646543,131.40043787275434
+95,1.5707916552516896,1.0793957775702938,-147.90107433493515,-0.08044194319925785,1,1,42.70881478260287,41.22163464213171,29.641155111451756,0.7060749443655145,0.7060749443655145,132.38636019707738
+96,1.5888453653391383,1.0676056837415873,52.990999175323175,0.01032628520880546,0,0,43.295453959731354,45.64931086910597,32.955800159667106,-0.00044413734636318124,0.00044413734636318124,133.5979014042391
+97,1.6021481235563162,1.0626731528800886,54.95250351688061,0.011104905397079243,0,0,43.54467427457628,47.755223322162685,34.69316021479261,0.00023756292861988167,0.00023756292861988167,133.93297411093067
+98,1.615668069908053,1.0577733088187646,56.914434699553496,0.011912001906708769,0,0,43.783305232041926,49.936113554467326,36.47126817005999,-0.000395690721572912,0.000395690721572912,134.32620504112148
+99,1.6294136778763737,1.052908563829264,59.059697862246296,0.012826918590236817,0,0,43.96444401463686,52.16516695709833,38.20939783015147,0.0003910627128374649,0.0003910627128374649,134.79574617897217
+100,1.6433723992350713,1.0480758736525402,61.39301052787331,0.013860463596396063,0,0,44.10327934535773,54.44102991406443,39.91889189250104,0.00012697841433447214,0.00012697841433447214,135.34174752950588
+101,1.657602525436635,1.0432897494008984,62.97721699893711,0.014585013206005203,0,0,44.22707172566374,56.7661463381015,41.638756035241414,-7.956602323176316e-05,7.956602323176316e-05,135.95218150434798
+102,1.6720595466269836,1.038532929474271,64.80244427896594,0.015442680070630536,0,0,44.324173134686106,59.141064851758365,43.356815536537624,0.00041506058718478433,0.00041506058718478433,136.6201747223223
+103,1.68678338724868,1.0339021074490924,66.91937156607456,0.01646810403399084,0,0,44.37156284033965,61.5124944378289,45.023198524407256,-9.325023597919153e-05,9.325023597919153e-05,137.32002965856893
+104,1.701676025739487,1.0291461918435154,67.84952044857405,0.01692908408173353,0,0,44.44690166529227,64.02876494261672,46.78694140828624,0.0006860710898812077,0.0006860710898812077,138.14285405074958
+105,1.7168787389777187,1.024458022599022,69.59042863584696,0.01780897473563763,0,0,44.545706438321886,66.60441923103043,48.616156648965905,0.0009258602297358225,0.0009258602297358225,139.04311449440135
+106,1.732344787273856,1.0198299154505304,71.24900532862202,0.018667987700182243,0,0,44.618297776083104,69.21871122627876,50.432222424599175,0.0008074551033316658,0.0008074551033316658,139.9894925257119
+107,1.748077335227494,1.01523385749625,72.92817746757673,0.019558278064612182,0,0,44.62749860931467,71.86848442977404,52.183059924730365,0.0006801158588964946,0.0006801158588964946,141.00807176117195
+108,1.7640891581318674,1.0106650580698904,74.17697408881239,0.020233831065606285,0,0,44.59508780236157,74.56267103508642,53.89155876946395,-0.0006191284066919576,0.0006191284066919576,142.10268782520677
+109,1.7804087986200767,1.0061283590345236,75.81052006324977,0.021134834318042913,0,0,44.55002607912047,77.30658531387085,55.594919310376596,0.00047578884873454005,0.00047578884873454005,143.27580987252105
+110,1.7970521881799084,1.0016215183356396,76.71008075092087,0.021639378151931257,0,0,44.50933045857303,80.11223503256753,57.32248412886857,-0.00043761784769524934,0.00043761784769524934,144.52672147428046
+111,1.814046369815556,0.997144083708958,78.10010520530255,0.022430715915846708,0,0,44.4795563816794,82.98307945269947,59.08419224195809,-0.0004625191656816166,0.0004625191656816166,145.86148251160824
+112,1.8314068988110304,0.9926937879360348,79.56325878594306,0.02327903766160757,0,0,44.44820617190902,85.91844084448365,60.86792641952976,0.0003854226131139307,0.0003854226131139307,147.27827907499702
+113,1.8438105178382531,0.9916764289688188,81.66647793940895,0.024526046438483603,0,0,44.349816474352934,86.74236105969408,61.39713660275082,0.0006325008845058338,0.0006325008845058338,147.47804903149833
+114,1.8559989070114888,0.9908146352615348,83.29611256799409,0.02551463516589043,0,0,44.23770165935084,87.46567217800994,61.8518064015253,-0.0006473722675714357,0.0006473722675714357,147.617523469232
+115,1.8685195662312104,0.9899526808122608,84.05985703438833,0.025984669072549052,0,0,44.128346400082016,88.19127862325973,62.29882474411125,0.0007698533009222156,0.0007698533009222156,147.78352447812404
+116,1.8829154379009123,0.9883939180039422,83.37493010349945,0.025562943572454408,0,0,44.00263136154588,89.36317852596719,62.973922669754735,-0.00035339797718424864,0.00035339797718424864,148.2255004053415
+117,1.8963278194618824,0.987357796731406,84.38165603461951,0.02618399961237689,0,0,43.85787930801332,90.20519732287876,63.44595547856708,-0.00048566030374098355,0.00048566030374098355,148.43946283137444
+118,1.909492879618482,0.9864852129471255,85.75784567968682,0.027045039671996292,0,0,43.717234311202795,90.93943714811172,63.8510814008178,0.0004961814310285085,0.0004961814310285085,148.61766420361562
+119,1.9232498386639505,0.985524031560722,87.52787440987022,0.028172971718570864,0,0,43.58499399739431,91.73493332935928,64.28881206782023,-0.0002591324527774528,0.0002591324527774528,148.83504590258698
+120,1.938507961417892,0.9839868863861012,88.57701777030445,0.028852404044465332,0,0,43.4772609984168,92.91030068713776,64.93802968536303,-0.0007362075862784253,0.0007362075862784253,149.3125834430663
+121,1.9530358058151789,0.982929030202942,89.65308413020628,0.02955768138114468,0,0,43.37853568588635,93.77612055500518,65.41761362052732,-0.00040148001199278487,0.00040148001199278487,149.59765476942482
+122,1.9677017601718056,0.9819721933316624,90.82392690041375,0.030334751751048276,0,0,43.255864716114225,94.57717790903003,65.84363481484253,-0.0004993836873162367,0.0004993836873162367,149.83002053689995
+123,1.9830579220850792,0.9807890537502524,91.80794689322131,0.03099562837852515,0,0,43.14951602571373,95.5332004501873,66.34890687611933,0.00026802930400148136,0.00026802930400148136,150.17778812451405
+124,1.9986265358927475,0.9796224329487416,92.92962109135668,0.031757640511732285,0,0,43.04584430037538,96.48392619292065,66.84056672958447,0.0003462726362752079,0.0003462726362752079,150.53111913366342
+125,2.014310835478373,0.978532445571587,93.6918529274066,0.03228074521943712,0,0,42.93306248142853,97.38999868710879,67.29030331220223,0.00026554980271524206,0.00026554980271524206,150.86205265154476
+126,2.0301804394479217,0.9774808045144012,94.57776262213473,0.0328940968574708,0,0,42.802593670804605,98.27632083535671,67.70718753355824,0.00017813050569480778,0.00017813050569480778,151.18194150104597
+127,2.046825887875163,0.9763547626972116,95.90911203429964,0.03382670031534767,0,0,42.698565672301434,99.2212988739695,68.15702145433143,-0.0002264384554720946,0.0002264384554720946,151.53937086357948
+128,2.063663728031994,0.975230646071222,96.79284486984054,0.0344529491787758,0,0,42.601003697607965,100.16776486154852,68.59662921177392,-0.00027224599051020354,0.00027224599051020354,151.92871915577794
+129,2.07457447631098,0.97490320431499,97.80825957844796,0.035179604851916714,0,0,42.49682253786746,100.51031788188754,68.72275958301117,-0.00022780125454963186,0.00022780125454963186,151.93727721778674
+130,2.0855788396200983,0.9747525355406332,98.94734546113008,0.03600378758707857,0,0,42.37759542437731,100.7278592116756,68.77662371160986,-0.00034677281110008826,0.00034677281110008826,151.85946573596345
+131,2.095361460055917,0.9751665168187758,100.96934345900124,0.037490303741185234,0,0,42.18590752970867,100.55174551006677,68.59686818667724,0.0001670648428559796,0.0001670648428559796,151.4467170189708
+132,2.1071275835184635,0.974615912245034,100.97616059369886,0.03749536643466315,0,0,42.14204620340165,101.04712702653045,68.82037422708416,0.0001949186172648305,0.0001949186172648305,151.61650298515468
+133,2.118846312824394,0.9739332968673842,100.77865065580309,0.03734882767604326,0,0,42.07590455262327,101.63140448345885,69.07090438581236,0.00027774479504713475,0.00027774479504713475,151.82425516465096
+134,2.1309262076814184,0.9732432190412778,100.59184051286461,0.037210491243753474,0,0,42.017960217450025,102.22661452006845,69.32466937522321,-0.0002931874886482608,0.0002931874886482608,152.06460092674632
+135,2.142516185825212,0.972821251279807,100.51987801903998,0.03715727025293073,0,0,41.94726800231622,102.63238288894544,69.47618125281882,-0.00028532850751858863,0.00028532850751858863,152.1583820179323
+136,2.154233985407574,0.972484395750992,100.42179839926652,0.037084795241900975,0,0,41.86791148962669,102.97682616569108,69.58960057759317,-0.0003682452710420504,0.0003682452710420504,152.20701940265738
+137,2.165987324936659,0.9721595736653494,100.14925957688699,0.03688377655537897,0,0,41.78124953317741,103.31632262782676,69.69117668141881,-0.00040902306554304696,0.00040902306554304696,152.264094041032
+138,2.1775961024069863,0.9718836907782205,100.46729733083559,0.03711840750577379,0,0,41.69740644389446,103.60859464396059,69.76927908201539,-0.0003355312238267775,0.0003355312238267775,152.24505350300083
+139,2.1899852319885387,0.9714342251153189,100.18271217639376,0.03690842103822688,0,0,41.63822177381879,104.04036275279593,69.91959642644578,0.00025622761476589795,0.00025622761476589795,152.37604343169434
+140,2.2022189581552705,0.97109183823047,99.93579819424225,0.036726713422672065,0,0,41.5789828568134,104.39363153913541,70.02996911523974,-0.00016186158525701504,0.00016186158525701504,152.43868457830328
+141,2.213835064616349,0.9710259668594844,100.09213889067071,0.03684171478609068,0,0,41.44893186265418,104.54813413725228,70.00720426613435,-6.504596247366516e-05,6.504596247366516e-05,152.32740071600003
+142,2.2267544859193515,0.9705543361458788,99.42147406107817,0.036349654829498375,0,0,41.4218293990123,104.99869578696793,70.17101168520732,-2.120074492291306e-05,2.120074492291306e-05,152.48869608225888
+143,2.239349236579677,0.970130675420386,98.46201445818046,0.03565146080427334,0,0,41.400340343167294,105.42205888218358,70.32239806985643,2.8742826250087718e-05,2.8742826250087718e-05,152.6377192275208
+144,2.2521009749542067,0.9697002241846358,95.95513385408292,0.03385917145048539,0,0,41.36153296618298,105.85671415143764,70.46483664618819,-3.15088928612353e-05,3.15088928612353e-05,152.78324799483784

orca_wb97x_631gd_glycine_pt_mep_145/h5/glycine_pt_mep_145.h5

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:35dc48c64092545cc04b6f4aeaee3fc665a256b1aeddabbd6d9bdd3f7c7d5c64
+size 1055959

orca_wb97x_631gd_glycine_pt_mep_145/metadata.csv

@@ -0,0 +1,146 @@
+name,job_id,atoms,source_path,source_format,charge,multiplicity,method,basis,energy_units,forces_units,hessian_units,frame_id,grid_id,xi,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_mep/frame_0000,mep_0000,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,0,0,-1.512106864319618,1.0064092301211405,2.5185160944407583,-284.357466583655,0.0,xyz/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.xyz,h5/glycine_pt_mep_145.h5,0,raw/orca_outputs.tar.gz:orca_outputs/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.out,True,True
+glycine_pt_mep/frame_0001,mep_0001,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0001_xi_-1.5054_qNH_1.006_qOH_2.512.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1,1,-1.505416027697349,1.0063722713311878,2.5117882990285367,-284.357449211592,0.0109011341414168,xyz/mep_0001_xi_-1.5054_qNH_1.006_qOH_2.512.xyz,h5/glycine_pt_mep_145.h5,1,raw/orca_outputs.tar.gz:orca_outputs/mep_0001_xi_-1.5054_qNH_1.006_qOH_2.512.out,True,True
+glycine_pt_mep/frame_0002,mep_0002,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0002_xi_-1.4993_qNH_1.007_qOH_2.506.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,2,2,-1.4993196632451762,1.0069756568477726,2.5062953200929488,-284.357354238864,0.0704974207287003,xyz/mep_0002_xi_-1.4993_qNH_1.007_qOH_2.506.xyz,h5/glycine_pt_mep_145.h5,2,raw/orca_outputs.tar.gz:orca_outputs/mep_0002_xi_-1.4993_qNH_1.007_qOH_2.506.out,True,True
+glycine_pt_mep/frame_0003,mep_0003,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0003_xi_-1.4934_qNH_1.007_qOH_2.500.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,3,3,-1.493406433455386,1.0066473928105086,2.5000538262658947,-284.357375210782,0.0573373435016075,xyz/mep_0003_xi_-1.4934_qNH_1.007_qOH_2.500.xyz,h5/glycine_pt_mep_145.h5,3,raw/orca_outputs.tar.gz:orca_outputs/mep_0003_xi_-1.4934_qNH_1.007_qOH_2.500.out,True,True
+glycine_pt_mep/frame_0004,mep_0004,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0004_xi_-1.4879_qNH_1.006_qOH_2.494.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,4,4,-1.4879375787552631,1.006335606610954,2.494273185366217,-284.357343603587,0.0771711577827743,xyz/mep_0004_xi_-1.4879_qNH_1.006_qOH_2.494.xyz,h5/glycine_pt_mep_145.h5,4,raw/orca_outputs.tar.gz:orca_outputs/mep_0004_xi_-1.4879_qNH_1.006_qOH_2.494.out,True,True
+glycine_pt_mep/frame_0005,mep_0005,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0005_xi_-1.4828_qNH_1.006_qOH_2.489.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,5,5,-1.4828175181871115,1.0060897949604597,2.488907313147571,-284.357302388318,0.1030341295851703,xyz/mep_0005_xi_-1.4828_qNH_1.006_qOH_2.489.xyz,h5/glycine_pt_mep_145.h5,5,raw/orca_outputs.tar.gz:orca_outputs/mep_0005_xi_-1.4828_qNH_1.006_qOH_2.489.out,True,True
+glycine_pt_mep/frame_0006,mep_0006,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0006_xi_-1.4779_qNH_1.006_qOH_2.484.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,6,6,-1.4779398128394563,1.0058732839670437,2.4838130968065,-284.357244711226,0.139227051249192,xyz/mep_0006_xi_-1.4779_qNH_1.006_qOH_2.484.xyz,h5/glycine_pt_mep_145.h5,6,raw/orca_outputs.tar.gz:orca_outputs/mep_0006_xi_-1.4779_qNH_1.006_qOH_2.484.out,True,True
+glycine_pt_mep/frame_0007,mep_0007,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0007_xi_-1.4729_qNH_1.006_qOH_2.479.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,7,7,-1.4728636637687773,1.005797675004562,2.4786613387733394,-284.357174654519,0.1831882986016881,xyz/mep_0007_xi_-1.4729_qNH_1.006_qOH_2.479.xyz,h5/glycine_pt_mep_145.h5,7,raw/orca_outputs.tar.gz:orca_outputs/mep_0007_xi_-1.4729_qNH_1.006_qOH_2.479.out,True,True
+glycine_pt_mep/frame_0008,mep_0008,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0008_xi_-1.4676_qNH_1.006_qOH_2.473.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,8,8,-1.4676317793428928,1.0057462541128204,2.473378033455713,-284.35709647937,0.232243945221349,xyz/mep_0008_xi_-1.4676_qNH_1.006_qOH_2.473.xyz,h5/glycine_pt_mep_145.h5,8,raw/orca_outputs.tar.gz:orca_outputs/mep_0008_xi_-1.4676_qNH_1.006_qOH_2.473.out,True,True
+glycine_pt_mep/frame_0009,mep_0009,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0009_xi_-1.4624_qNH_1.006_qOH_2.468.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,9,9,-1.4624051570529266,1.0057190307246162,2.468124187777543,-284.357002769394,0.2910478429693136,xyz/mep_0009_xi_-1.4624_qNH_1.006_qOH_2.468.xyz,h5/glycine_pt_mep_145.h5,9,raw/orca_outputs.tar.gz:orca_outputs/mep_0009_xi_-1.4624_qNH_1.006_qOH_2.468.out,True,True
+glycine_pt_mep/frame_0010,mep_0010,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0010_xi_-1.4570_qNH_1.006_qOH_2.463.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,10,10,-1.457024591668296,1.006017179388184,2.46304177105648,-284.356887151159,0.3635993807901612,xyz/mep_0010_xi_-1.4570_qNH_1.006_qOH_2.463.xyz,h5/glycine_pt_mep_145.h5,10,raw/orca_outputs.tar.gz:orca_outputs/mep_0010_xi_-1.4570_qNH_1.006_qOH_2.463.out,True,True
+glycine_pt_mep/frame_0011,mep_0011,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0011_xi_-1.4502_qNH_1.006_qOH_2.456.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,11,11,-1.4502244771551147,1.005944865211086,2.4561693423662008,-284.356693402937,0.4851782256587248,xyz/mep_0011_xi_-1.4502_qNH_1.006_qOH_2.456.xyz,h5/glycine_pt_mep_145.h5,11,raw/orca_outputs.tar.gz:orca_outputs/mep_0011_xi_-1.4502_qNH_1.006_qOH_2.456.out,True,True
+glycine_pt_mep/frame_0012,mep_0012,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0012_xi_-1.4455_qNH_1.006_qOH_2.451.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,12,12,-1.4455398266772763,1.005590557087321,2.451130383764597,-284.356592405733,0.5485549280257296,xyz/mep_0012_xi_-1.4455_qNH_1.006_qOH_2.451.xyz,h5/glycine_pt_mep_145.h5,12,raw/orca_outputs.tar.gz:orca_outputs/mep_0012_xi_-1.4455_qNH_1.006_qOH_2.451.out,True,True
+glycine_pt_mep/frame_0013,mep_0013,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0013_xi_-1.4411_qNH_1.005_qOH_2.446.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,13,13,-1.4410956135389468,1.0053182969867016,2.4464139105256484,-284.356477631469,0.6205768660785471,xyz/mep_0013_xi_-1.4411_qNH_1.005_qOH_2.446.xyz,h5/glycine_pt_mep_145.h5,13,raw/orca_outputs.tar.gz:orca_outputs/mep_0013_xi_-1.4411_qNH_1.005_qOH_2.446.out,True,True
+glycine_pt_mep/frame_0014,mep_0014,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0014_xi_-1.4364_qNH_1.005_qOH_2.442.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,14,14,-1.4363860637716863,1.0052225295034911,2.441608593275178,-284.356349084588,0.7012412517598611,xyz/mep_0014_xi_-1.4364_qNH_1.005_qOH_2.442.xyz,h5/glycine_pt_mep_145.h5,14,raw/orca_outputs.tar.gz:orca_outputs/mep_0014_xi_-1.4364_qNH_1.005_qOH_2.442.out,True,True
+glycine_pt_mep/frame_0015,mep_0015,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0015_xi_-1.4319_qNH_1.005_qOH_2.437.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,15,15,-1.431918093132585,1.005064992470584,2.436983085603169,-284.356213553265,0.7862884409639094,xyz/mep_0015_xi_-1.4319_qNH_1.005_qOH_2.437.xyz,h5/glycine_pt_mep_145.h5,15,raw/orca_outputs.tar.gz:orca_outputs/mep_0015_xi_-1.4319_qNH_1.005_qOH_2.437.out,True,True
+glycine_pt_mep/frame_0016,mep_0016,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0016_xi_-1.4275_qNH_1.005_qOH_2.432.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,16,16,-1.4274781384689093,1.0049720544701068,2.432450192939016,-284.356063424725,0.8804955221225463,xyz/mep_0016_xi_-1.4275_qNH_1.005_qOH_2.432.xyz,h5/glycine_pt_mep_145.h5,16,raw/orca_outputs.tar.gz:orca_outputs/mep_0016_xi_-1.4275_qNH_1.005_qOH_2.432.out,True,True
+glycine_pt_mep/frame_0017,mep_0017,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0017_xi_-1.4138_qNH_1.005_qOH_2.419.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,17,17,-1.413763601319474,1.0050455453881797,2.4188091467076536,-284.355824831222,1.0302152056982787,xyz/mep_0017_xi_-1.4138_qNH_1.005_qOH_2.419.xyz,h5/glycine_pt_mep_145.h5,17,raw/orca_outputs.tar.gz:orca_outputs/mep_0017_xi_-1.4138_qNH_1.005_qOH_2.419.out,True,True
+glycine_pt_mep/frame_0018,mep_0018,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0018_xi_-1.4002_qNH_1.005_qOH_2.405.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,18,18,-1.400247515041029,1.0050475421458518,2.4052950571868807,-284.355567509837,1.1916868126440574,xyz/mep_0018_xi_-1.4002_qNH_1.005_qOH_2.405.xyz,h5/glycine_pt_mep_145.h5,18,raw/orca_outputs.tar.gz:orca_outputs/mep_0018_xi_-1.4002_qNH_1.005_qOH_2.405.out,True,True
+glycine_pt_mep/frame_0019,mep_0019,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0019_xi_-1.3871_qNH_1.005_qOH_2.392.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,19,19,-1.3870905773662907,1.0050778228487005,2.392168400214991,-284.355292220743,1.3644333271948654,xyz/mep_0019_xi_-1.3871_qNH_1.005_qOH_2.392.xyz,h5/glycine_pt_mep_145.h5,19,raw/orca_outputs.tar.gz:orca_outputs/mep_0019_xi_-1.3871_qNH_1.005_qOH_2.392.out,True,True
+glycine_pt_mep/frame_0020,mep_0020,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0020_xi_-1.3741_qNH_1.005_qOH_2.379.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,20,20,-1.3741410281355515,1.0051117393188371,2.379252767454389,-284.354997935594,1.5491000462742408,xyz/mep_0020_xi_-1.3741_qNH_1.005_qOH_2.379.xyz,h5/glycine_pt_mep_145.h5,20,raw/orca_outputs.tar.gz:orca_outputs/mep_0020_xi_-1.3741_qNH_1.005_qOH_2.379.out,True,True
+glycine_pt_mep/frame_0021,mep_0021,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0021_xi_-1.3614_qNH_1.005_qOH_2.367.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,21,21,-1.3613887179784685,1.005145097957237,2.366533815935705,-284.354682870284,1.7468065132043886,xyz/mep_0021_xi_-1.3614_qNH_1.005_qOH_2.367.xyz,h5/glycine_pt_mep_145.h5,21,raw/orca_outputs.tar.gz:orca_outputs/mep_0021_xi_-1.3614_qNH_1.005_qOH_2.367.out,True,True
+glycine_pt_mep/frame_0022,mep_0022,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0022_xi_-1.3488_qNH_1.005_qOH_2.354.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,22,22,-1.3487562745943769,1.0051776261455254,2.3539339007399023,-284.354344781627,1.9589603485434168,xyz/mep_0022_xi_-1.3488_qNH_1.005_qOH_2.354.xyz,h5/glycine_pt_mep_145.h5,22,raw/orca_outputs.tar.gz:orca_outputs/mep_0022_xi_-1.3488_qNH_1.005_qOH_2.354.out,True,True
+glycine_pt_mep/frame_0023,mep_0023,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0023_xi_-1.3360_qNH_1.005_qOH_2.341.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,23,23,-1.3360424630644006,1.0052085014532093,2.34125096451761,-284.353983475815,2.185683168562108,xyz/mep_0023_xi_-1.3360_qNH_1.005_qOH_2.341.xyz,h5/glycine_pt_mep_145.h5,23,raw/orca_outputs.tar.gz:orca_outputs/mep_0023_xi_-1.3360_qNH_1.005_qOH_2.341.out,True,True
+glycine_pt_mep/frame_0024,mep_0024,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0024_xi_-1.3234_qNH_1.005_qOH_2.329.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,24,24,-1.32344017161644,1.0052388527508964,2.3286790243673363,-284.353596789518,2.4283324834080595,xyz/mep_0024_xi_-1.3234_qNH_1.005_qOH_2.329.xyz,h5/glycine_pt_mep_145.h5,24,raw/orca_outputs.tar.gz:orca_outputs/mep_0024_xi_-1.3234_qNH_1.005_qOH_2.329.out,True,True
+glycine_pt_mep/frame_0025,mep_0025,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0025_xi_-1.3109_qNH_1.005_qOH_2.316.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,25,25,-1.3108590744612054,1.005268440879262,2.3161275153404675,-284.353177972165,2.691144340305221,xyz/mep_0025_xi_-1.3109_qNH_1.005_qOH_2.316.xyz,h5/glycine_pt_mep_145.h5,25,raw/orca_outputs.tar.gz:orca_outputs/mep_0025_xi_-1.3109_qNH_1.005_qOH_2.316.out,True,True
+glycine_pt_mep/frame_0026,mep_0026,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0026_xi_-1.2982_qNH_1.005_qOH_2.304.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,26,26,-1.2982405535057848,1.0053686686938683,2.303609222199653,-284.352728273204,2.9733346987845093,xyz/mep_0026_xi_-1.2982_qNH_1.005_qOH_2.304.xyz,h5/glycine_pt_mep_145.h5,26,raw/orca_outputs.tar.gz:orca_outputs/mep_0026_xi_-1.2982_qNH_1.005_qOH_2.304.out,True,True
+glycine_pt_mep/frame_0027,mep_0027,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0027_xi_-1.2859_qNH_1.005_qOH_2.291.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,27,27,-1.2859098988943227,1.0053380575821556,2.2912479564764783,-284.352264577799,3.264307958447278,xyz/mep_0027_xi_-1.2859_qNH_1.005_qOH_2.291.xyz,h5/glycine_pt_mep_145.h5,27,raw/orca_outputs.tar.gz:orca_outputs/mep_0027_xi_-1.2859_qNH_1.005_qOH_2.291.out,True,True
+glycine_pt_mep/frame_0028,mep_0028,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0028_xi_-1.2736_qNH_1.005_qOH_2.279.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,28,28,-1.2736094611850104,1.0053627994406975,2.278972260625708,-284.351787890324,3.5634338651739217,xyz/mep_0028_xi_-1.2736_qNH_1.005_qOH_2.279.xyz,h5/glycine_pt_mep_145.h5,28,raw/orca_outputs.tar.gz:orca_outputs/mep_0028_xi_-1.2736_qNH_1.005_qOH_2.279.out,True,True
+glycine_pt_mep/frame_0029,mep_0029,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0029_xi_-1.2613_qNH_1.005_qOH_2.267.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,29,29,-1.2612820777156937,1.005421679657126,2.26670375737282,-284.351287920953,3.87716938218119,xyz/mep_0029_xi_-1.2613_qNH_1.005_qOH_2.267.xyz,h5/glycine_pt_mep_145.h5,29,raw/orca_outputs.tar.gz:orca_outputs/mep_0029_xi_-1.2613_qNH_1.005_qOH_2.267.out,True,True
+glycine_pt_mep/frame_0030,mep_0030,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0030_xi_-1.2488_qNH_1.006_qOH_2.254.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,30,30,-1.2488193510592884,1.0056066891153623,2.2544260401746508,-284.350760413299,4.20818543267294,xyz/mep_0030_xi_-1.2488_qNH_1.006_qOH_2.254.xyz,h5/glycine_pt_mep_145.h5,30,raw/orca_outputs.tar.gz:orca_outputs/mep_0030_xi_-1.2488_qNH_1.006_qOH_2.254.out,True,True
+glycine_pt_mep/frame_0031,mep_0031,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0031_xi_-1.2366_qNH_1.005_qOH_2.242.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,31,31,-1.2366474164730046,1.0054860697187369,2.242133486191741,-284.350208722704,4.554376507745197,xyz/mep_0031_xi_-1.2366_qNH_1.005_qOH_2.242.xyz,h5/glycine_pt_mep_145.h5,31,raw/orca_outputs.tar.gz:orca_outputs/mep_0031_xi_-1.2366_qNH_1.005_qOH_2.242.out,True,True
+glycine_pt_mep/frame_0032,mep_0032,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0032_xi_-1.2244_qNH_1.006_qOH_2.230.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,32,32,-1.2243830645269032,1.005532109954985,2.229915174481888,-284.349637092244,4.913080037023064,xyz/mep_0032_xi_-1.2244_qNH_1.006_qOH_2.230.xyz,h5/glycine_pt_mep_145.h5,32,raw/orca_outputs.tar.gz:orca_outputs/mep_0032_xi_-1.2244_qNH_1.006_qOH_2.230.out,True,True
+glycine_pt_mep/frame_0033,mep_0033,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0033_xi_-1.2006_qNH_1.007_qOH_2.207.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,33,33,-1.2006362156675898,1.006832792873122,2.207469008540712,-284.348847527152,5.40853961260557,xyz/mep_0033_xi_-1.2006_qNH_1.007_qOH_2.207.xyz,h5/glycine_pt_mep_145.h5,33,raw/orca_outputs.tar.gz:orca_outputs/mep_0033_xi_-1.2006_qNH_1.007_qOH_2.207.out,True,True
+glycine_pt_mep/frame_0034,mep_0034,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0034_xi_-1.1774_qNH_1.008_qOH_2.186.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,34,34,-1.1774171720164144,1.0081374523150506,2.185554624331465,-284.348004280006,5.937685185613541,xyz/mep_0034_xi_-1.1774_qNH_1.008_qOH_2.186.xyz,h5/glycine_pt_mep_145.h5,34,raw/orca_outputs.tar.gz:orca_outputs/mep_0034_xi_-1.1774_qNH_1.008_qOH_2.186.out,True,True
+glycine_pt_mep/frame_0035,mep_0035,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0035_xi_-1.1547_qNH_1.009_qOH_2.164.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,35,35,-1.154687989016743,1.0094438638148449,2.164131852831588,-284.347108608074,6.499727808557062,xyz/mep_0035_xi_-1.1547_qNH_1.009_qOH_2.164.xyz,h5/glycine_pt_mep_145.h5,35,raw/orca_outputs.tar.gz:orca_outputs/mep_0035_xi_-1.1547_qNH_1.009_qOH_2.164.out,True,True
+glycine_pt_mep/frame_0036,mep_0036,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0036_xi_-1.1324_qNH_1.011_qOH_2.143.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,36,36,-1.1323773900875005,1.0107567169260394,2.14313410701354,-284.34616236379,7.093505061499918,xyz/mep_0036_xi_-1.1324_qNH_1.011_qOH_2.143.xyz,h5/glycine_pt_mep_145.h5,36,raw/orca_outputs.tar.gz:orca_outputs/mep_0036_xi_-1.1324_qNH_1.011_qOH_2.143.out,True,True
+glycine_pt_mep/frame_0037,mep_0037,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0037_xi_-1.1104_qNH_1.012_qOH_2.123.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,37,37,-1.110435408684917,1.012073696426915,2.122509105111832,-284.345168470553,7.717182483840871,xyz/mep_0037_xi_-1.1104_qNH_1.012_qOH_2.123.xyz,h5/glycine_pt_mep_145.h5,37,raw/orca_outputs.tar.gz:orca_outputs/mep_0037_xi_-1.1104_qNH_1.012_qOH_2.123.out,True,True
+glycine_pt_mep/frame_0038,mep_0038,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0038_xi_-1.0889_qNH_1.013_qOH_2.102.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,38,38,-1.0889231741565626,1.0133896000918876,2.10231277424845,-284.344129429573,8.36919054266753,xyz/mep_0038_xi_-1.0889_qNH_1.013_qOH_2.102.xyz,h5/glycine_pt_mep_145.h5,38,raw/orca_outputs.tar.gz:orca_outputs/mep_0038_xi_-1.0889_qNH_1.013_qOH_2.102.out,True,True
+glycine_pt_mep/frame_0039,mep_0039,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0039_xi_-1.0678_qNH_1.015_qOH_2.082.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,39,39,-1.067773637075371,1.0147069613444035,2.0824805984197745,-284.343050949989,9.045946699149088,xyz/mep_0039_xi_-1.0678_qNH_1.015_qOH_2.082.xyz,h5/glycine_pt_mep_145.h5,39,raw/orca_outputs.tar.gz:orca_outputs/mep_0039_xi_-1.0678_qNH_1.015_qOH_2.082.out,True,True
+glycine_pt_mep/frame_0040,mep_0040,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0040_xi_-1.0470_qNH_1.016_qOH_2.063.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,40,40,-1.046956955859386,1.0160329579365914,2.062989913795977,-284.341939651647,9.743296937183342,xyz/mep_0040_xi_-1.0470_qNH_1.016_qOH_2.063.xyz,h5/glycine_pt_mep_145.h5,40,raw/orca_outputs.tar.gz:orca_outputs/mep_0040_xi_-1.0470_qNH_1.016_qOH_2.063.out,True,True
+glycine_pt_mep/frame_0041,mep_0041,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0041_xi_-1.0264_qNH_1.017_qOH_2.044.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,41,41,-1.0264443629749158,1.0173673303585502,2.043811693333466,-284.340783413351,10.46884742212815,xyz/mep_0041_xi_-1.0264_qNH_1.017_qOH_2.044.xyz,h5/glycine_pt_mep_145.h5,41,raw/orca_outputs.tar.gz:orca_outputs/mep_0041_xi_-1.0264_qNH_1.017_qOH_2.044.out,True,True
+glycine_pt_mep/frame_0042,mep_0042,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0042_xi_-1.0062_qNH_1.019_qOH_2.025.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,42,42,-1.0062470536300574,1.0187101423137324,2.0249571959437898,-284.339591788568,11.216603262925512,xyz/mep_0042_xi_-1.0062_qNH_1.019_qOH_2.025.xyz,h5/glycine_pt_mep_145.h5,42,raw/orca_outputs.tar.gz:orca_outputs/mep_0042_xi_-1.0062_qNH_1.019_qOH_2.025.out,True,True
+glycine_pt_mep/frame_0043,mep_0043,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0043_xi_-0.9864_qNH_1.020_qOH_2.006.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,43,43,-0.9863664632041192,1.020054524686527,2.006420987890646,-284.338368173858,11.984433085976129,xyz/mep_0043_xi_-0.9864_qNH_1.020_qOH_2.006.xyz,h5/glycine_pt_mep_145.h5,43,raw/orca_outputs.tar.gz:orca_outputs/mep_0043_xi_-0.9864_qNH_1.020_qOH_2.006.out,True,True
+glycine_pt_mep/frame_0044,mep_0044,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0044_xi_-0.9668_qNH_1.021_qOH_1.988.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,44,44,-0.9668176983172913,1.02140052301088,1.9882182213281712,-284.33711742675,12.769288745808131,xyz/mep_0044_xi_-0.9668_qNH_1.021_qOH_1.988.xyz,h5/glycine_pt_mep_145.h5,44,raw/orca_outputs.tar.gz:orca_outputs/mep_0044_xi_-0.9668_qNH_1.021_qOH_1.988.out,True,True
+glycine_pt_mep/frame_0045,mep_0045,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0045_xi_-0.9476_qNH_1.023_qOH_1.970.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,45,45,-0.9476130554911232,1.0227483388251335,1.970361394316257,-284.335843661008,13.568588816560228,xyz/mep_0045_xi_-0.9476_qNH_1.023_qOH_1.970.xyz,h5/glycine_pt_mep_145.h5,45,raw/orca_outputs.tar.gz:orca_outputs/mep_0045_xi_-0.9476_qNH_1.023_qOH_1.970.out,True,True
+glycine_pt_mep/frame_0046,mep_0046,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0046_xi_-0.9288_qNH_1.024_qOH_1.953.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,46,46,-0.9287614117916438,1.0240977607452837,1.9528591725369275,-284.334550875828,14.379823764891842,xyz/mep_0046_xi_-0.9288_qNH_1.024_qOH_1.953.xyz,h5/glycine_pt_mep_145.h5,46,raw/orca_outputs.tar.gz:orca_outputs/mep_0046_xi_-0.9288_qNH_1.024_qOH_1.953.out,True,True
+glycine_pt_mep/frame_0047,mep_0047,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0047_xi_-0.9103_qNH_1.025_qOH_1.936.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,47,47,-0.910270301903266,1.025448008373654,1.93571831027692,-284.333242630812,15.200759906739703,xyz/mep_0047_xi_-0.9103_qNH_1.025_qOH_1.936.xyz,h5/glycine_pt_mep_145.h5,47,raw/orca_outputs.tar.gz:orca_outputs/mep_0047_xi_-0.9103_qNH_1.025_qOH_1.936.out,True,True
+glycine_pt_mep/frame_0048,mep_0048,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0048_xi_-0.8921_qNH_1.027_qOH_1.919.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,48,48,-0.8921443343369257,1.0267984634031688,1.9189427977400944,-284.331921620425,16.029706439809285,xyz/mep_0048_xi_-0.8921_qNH_1.027_qOH_1.919.xyz,h5/glycine_pt_mep_145.h5,48,raw/orca_outputs.tar.gz:orca_outputs/mep_0048_xi_-0.8921_qNH_1.027_qOH_1.919.out,True,True
+glycine_pt_mep/frame_0049,mep_0049,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0049_xi_-0.8619_qNH_1.033_qOH_1.895.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,49,49,-0.8618946306620499,1.03269274629004,1.8945873769520896,-284.329857527674,17.324944196293544,xyz/mep_0049_xi_-0.8619_qNH_1.033_qOH_1.895.xyz,h5/glycine_pt_mep_145.h5,49,raw/orca_outputs.tar.gz:orca_outputs/mep_0049_xi_-0.8619_qNH_1.033_qOH_1.895.out,True,True
+glycine_pt_mep/frame_0050,mep_0050,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0050_xi_-0.8323_qNH_1.039_qOH_1.871.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,50,50,-0.832270943992411,1.038636512750979,1.8709074567433897,-284.327734479321,18.65717715155161,xyz/mep_0050_xi_-0.8323_qNH_1.039_qOH_1.871.xyz,h5/glycine_pt_mep_145.h5,50,raw/orca_outputs.tar.gz:orca_outputs/mep_0050_xi_-0.8323_qNH_1.039_qOH_1.871.out,True,True
+glycine_pt_mep/frame_0051,mep_0051,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0051_xi_-0.8033_qNH_1.045_qOH_1.848.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,51,51,-0.8032717146952975,1.0446305312529562,1.8479022459482537,-284.325564704259,20.01873155939705,xyz/mep_0051_xi_-0.8033_qNH_1.045_qOH_1.848.xyz,h5/glycine_pt_mep_145.h5,51,raw/orca_outputs.tar.gz:orca_outputs/mep_0051_xi_-0.8033_qNH_1.045_qOH_1.848.out,True,True
+glycine_pt_mep/frame_0052,mep_0052,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0052_xi_-0.7748_qNH_1.051_qOH_1.826.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,52,52,-0.7748378357133034,1.0506742586375513,1.8255120943508547,-284.323353346123,21.4063797401674,xyz/mep_0052_xi_-0.7748_qNH_1.051_qOH_1.826.xyz,h5/glycine_pt_mep_145.h5,52,raw/orca_outputs.tar.gz:orca_outputs/mep_0052_xi_-0.7748_qNH_1.051_qOH_1.826.out,True,True
+glycine_pt_mep/frame_0053,mep_0053,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0053_xi_-0.7469_qNH_1.057_qOH_1.804.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,53,53,-0.7469359485643909,1.0567712457527512,1.803707194317142,-284.321111266505,22.81330594191581,xyz/mep_0053_xi_-0.7469_qNH_1.057_qOH_1.804.xyz,h5/glycine_pt_mep_145.h5,53,raw/orca_outputs.tar.gz:orca_outputs/mep_0053_xi_-0.7469_qNH_1.057_qOH_1.804.out,True,True
+glycine_pt_mep/frame_0054,mep_0054,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0054_xi_-0.7195_qNH_1.063_qOH_1.782.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,54,54,-0.7195306912726762,1.0629222497243516,1.7824529409970278,-284.318843855119,24.23612806809559,xyz/mep_0054_xi_-0.7195_qNH_1.063_qOH_1.782.xyz,h5/glycine_pt_mep_145.h5,54,raw/orca_outputs.tar.gz:orca_outputs/mep_0054_xi_-0.7195_qNH_1.063_qOH_1.782.out,True,True
+glycine_pt_mep/frame_0055,mep_0055,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0055_xi_-0.6926_qNH_1.069_qOH_1.762.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,55,55,-0.6926143808630283,1.0691269207904557,1.7617413016534835,-284.316563516564,25.667062115292165,xyz/mep_0055_xi_-0.6926_qNH_1.069_qOH_1.762.xyz,h5/glycine_pt_mep_145.h5,55,raw/orca_outputs.tar.gz:orca_outputs/mep_0055_xi_-0.6926_qNH_1.069_qOH_1.762.out,True,True
+glycine_pt_mep/frame_0056,mep_0056,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0056_xi_-0.6661_qNH_1.075_qOH_1.742.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,56,56,-0.6661433966807091,1.0753879541448517,1.7415313508255608,-284.314271302125,27.105448392183405,xyz/mep_0056_xi_-0.6661_qNH_1.075_qOH_1.742.xyz,h5/glycine_pt_mep_145.h5,56,raw/orca_outputs.tar.gz:orca_outputs/mep_0056_xi_-0.6661_qNH_1.075_qOH_1.742.out,True,True
+glycine_pt_mep/frame_0057,mep_0057,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0057_xi_-0.6401_qNH_1.082_qOH_1.722.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,57,57,-0.6401191328327998,1.081704893560785,1.721824026393585,-284.311980805931,28.54275645408381,xyz/mep_0057_xi_-0.6401_qNH_1.082_qOH_1.722.xyz,h5/glycine_pt_mep_145.h5,57,raw/orca_outputs.tar.gz:orca_outputs/mep_0057_xi_-0.6401_qNH_1.082_qOH_1.722.out,True,True
+glycine_pt_mep/frame_0058,mep_0058,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0058_xi_-0.6145_qNH_1.088_qOH_1.703.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,58,58,-0.6145081681100932,1.088079213970012,1.7025873820801052,-284.309695254148,29.976961851245225,xyz/mep_0058_xi_-0.6145_qNH_1.088_qOH_1.703.xyz,h5/glycine_pt_mep_145.h5,58,raw/orca_outputs.tar.gz:orca_outputs/mep_0058_xi_-0.6145_qNH_1.088_qOH_1.703.out,True,True
+glycine_pt_mep/frame_0059,mep_0059,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0059_xi_-0.5893_qNH_1.095_qOH_1.684.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,59,59,-0.589304292648853,1.094510687388117,1.68381498003697,-284.307425561658,31.40121539176213,xyz/mep_0059_xi_-0.5893_qNH_1.095_qOH_1.684.xyz,h5/glycine_pt_mep_145.h5,59,raw/orca_outputs.tar.gz:orca_outputs/mep_0059_xi_-0.5893_qNH_1.095_qOH_1.684.out,True,True
+glycine_pt_mep/frame_0060,mep_0060,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0060_xi_-0.5645_qNH_1.101_qOH_1.665.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,60,60,-0.5644873935225243,1.101001466138764,1.6654888596612882,-284.305179197375,32.81083026139745,xyz/mep_0060_xi_-0.5645_qNH_1.101_qOH_1.665.xyz,h5/glycine_pt_mep_145.h5,60,raw/orca_outputs.tar.gz:orca_outputs/mep_0060_xi_-0.5645_qNH_1.101_qOH_1.665.out,True,True
+glycine_pt_mep/frame_0061,mep_0061,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0061_xi_-0.5400_qNH_1.108_qOH_1.648.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,61,61,-0.540042073735387,1.1075513631170182,1.6475934368524052,-284.302960105852,34.20333121578149,xyz/mep_0061_xi_-0.5400_qNH_1.108_qOH_1.648.xyz,h5/glycine_pt_mep_145.h5,61,raw/orca_outputs.tar.gz:orca_outputs/mep_0061_xi_-0.5400_qNH_1.108_qOH_1.648.out,True,True
+glycine_pt_mep/frame_0062,mep_0062,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0062_xi_-0.5160_qNH_1.114_qOH_1.630.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,62,62,-0.5159544752106333,1.1141611053932146,1.630115580603848,-284.300772453599,35.57610373034709,xyz/mep_0062_xi_-0.5160_qNH_1.114_qOH_1.630.xyz,h5/glycine_pt_mep_145.h5,62,raw/orca_outputs.tar.gz:orca_outputs/mep_0062_xi_-0.5160_qNH_1.114_qOH_1.630.out,True,True
+glycine_pt_mep/frame_0063,mep_0063,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0063_xi_-0.4922_qNH_1.121_qOH_1.613.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,63,63,-0.4922076276281786,1.1208320150963107,1.6130396427244893,-284.29862059766,36.92641371876455,xyz/mep_0063_xi_-0.4922_qNH_1.121_qOH_1.613.xyz,h5/glycine_pt_mep_145.h5,63,raw/orca_outputs.tar.gz:orca_outputs/mep_0063_xi_-0.4922_qNH_1.121_qOH_1.613.out,True,True
+glycine_pt_mep/frame_0064,mep_0064,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0064_xi_-0.4688_qNH_1.128_qOH_1.596.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,64,64,-0.4687898767812768,1.1275647391958803,1.596354615977157,-284.296511485636,38.24990149552608,xyz/mep_0064_xi_-0.4688_qNH_1.128_qOH_1.596.xyz,h5/glycine_pt_mep_145.h5,64,raw/orca_outputs.tar.gz:orca_outputs/mep_0064_xi_-0.4688_qNH_1.128_qOH_1.596.out,True,True
+glycine_pt_mep/frame_0065,mep_0065,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0065_xi_-0.4340_qNH_1.139_qOH_1.573.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,65,65,-0.4340471353125281,1.1391179976883783,1.5731651330009069,-284.293651330936,40.04467566690986,xyz/mep_0065_xi_-0.4340_qNH_1.139_qOH_1.573.xyz,h5/glycine_pt_mep_145.h5,65,raw/orca_outputs.tar.gz:orca_outputs/mep_0065_xi_-0.4340_qNH_1.139_qOH_1.573.out,True,True
+glycine_pt_mep/frame_0066,mep_0066,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0066_xi_-0.3998_qNH_1.151_qOH_1.551.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,66,66,-0.3997994402203104,1.1508601394982678,1.5506595797185785,-284.290902666205,41.76948882644502,xyz/mep_0066_xi_-0.3998_qNH_1.151_qOH_1.551.xyz,h5/glycine_pt_mep_145.h5,66,raw/orca_outputs.tar.gz:orca_outputs/mep_0066_xi_-0.3998_qNH_1.151_qOH_1.551.out,True,True
+glycine_pt_mep/frame_0067,mep_0067,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0067_xi_-0.3660_qNH_1.163_qOH_1.529.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,67,67,-0.366006203509295,1.1627980720046518,1.5288042755139468,-284.288260547955,43.42744305973595,xyz/mep_0067_xi_-0.3660_qNH_1.163_qOH_1.529.xyz,h5/glycine_pt_mep_145.h5,67,raw/orca_outputs.tar.gz:orca_outputs/mep_0067_xi_-0.3660_qNH_1.163_qOH_1.529.out,True,True
+glycine_pt_mep/frame_0068,mep_0068,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0068_xi_-0.3326_qNH_1.175_qOH_1.508.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,68,68,-0.3326276929507774,1.1749339968474333,1.5075616897982107,-284.285765140825,44.99333467531514,xyz/mep_0068_xi_-0.3326_qNH_1.175_qOH_1.508.xyz,h5/glycine_pt_mep_145.h5,68,raw/orca_outputs.tar.gz:orca_outputs/mep_0068_xi_-0.3326_qNH_1.175_qOH_1.508.out,True,True
+glycine_pt_mep/frame_0069,mep_0069,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0069_xi_-0.2996_qNH_1.187_qOH_1.487.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,69,69,-0.2996213656433359,1.187281053021786,1.486902418665122,-284.283411401901,46.47032814944801,xyz/mep_0069_xi_-0.2996_qNH_1.187_qOH_1.487.xyz,h5/glycine_pt_mep_145.h5,69,raw/orca_outputs.tar.gz:orca_outputs/mep_0069_xi_-0.2996_qNH_1.187_qOH_1.487.out,True,True
+glycine_pt_mep/frame_0070,mep_0070,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0070_xi_-0.2669_qNH_1.200_qOH_1.467.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,70,70,-0.2669417344987952,1.1998511855962586,1.4667929200950538,-284.281206882709,47.85368482803749,xyz/mep_0070_xi_-0.2669_qNH_1.200_qOH_1.467.xyz,h5/glycine_pt_mep_145.h5,70,raw/orca_outputs.tar.gz:orca_outputs/mep_0070_xi_-0.2669_qNH_1.200_qOH_1.467.out,True,True
+glycine_pt_mep/frame_0071,mep_0071,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0071_xi_-0.2345_qNH_1.213_qOH_1.447.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,71,71,-0.2344871429357977,1.2127539242476693,1.447241067183467,-284.279193423524,49.11714954212454,xyz/mep_0071_xi_-0.2345_qNH_1.213_qOH_1.447.xyz,h5/glycine_pt_mep_145.h5,71,raw/orca_outputs.tar.gz:orca_outputs/mep_0071_xi_-0.2345_qNH_1.213_qOH_1.447.out,True,True
+glycine_pt_mep/frame_0072,mep_0072,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0072_xi_-0.2024_qNH_1.226_qOH_1.428.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,72,72,-0.2024293286994309,1.2257929557008818,1.4282222844003127,-284.27735084156,50.27338718116415,xyz/mep_0072_xi_-0.2024_qNH_1.226_qOH_1.428.xyz,h5/glycine_pt_mep_145.h5,72,raw/orca_outputs.tar.gz:orca_outputs/mep_0072_xi_-0.2024_qNH_1.226_qOH_1.428.out,True,True
+glycine_pt_mep/frame_0073,mep_0073,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0073_xi_-0.1706_qNH_1.239_qOH_1.410.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,73,73,-0.1706396724428796,1.2389249699773237,1.409564642420203,-284.275750221672,51.27779132515381,xyz/mep_0073_xi_-0.1706_qNH_1.239_qOH_1.410.xyz,h5/glycine_pt_mep_145.h5,73,raw/orca_outputs.tar.gz:orca_outputs/mep_0073_xi_-0.1706_qNH_1.239_qOH_1.410.out,True,True
+glycine_pt_mep/frame_0074,mep_0074,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0074_xi_-0.1389_qNH_1.252_qOH_1.391.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,74,74,-0.1389453591015852,1.2524395511678703,1.3913849102694555,-284.274324190348,52.17263949118554,xyz/mep_0074_xi_-0.1389_qNH_1.252_qOH_1.391.xyz,h5/glycine_pt_mep_145.h5,74,raw/orca_outputs.tar.gz:orca_outputs/mep_0074_xi_-0.1389_qNH_1.252_qOH_1.391.out,True,True
+glycine_pt_mep/frame_0075,mep_0075,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0075_xi_-0.1075_qNH_1.266_qOH_1.374.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,75,75,-0.1075355591631979,1.2662017900195144,1.3737373491827125,-284.273124883366,52.9252159846352,xyz/mep_0075_xi_-0.1075_qNH_1.266_qOH_1.374.xyz,h5/glycine_pt_mep_145.h5,75,raw/orca_outputs.tar.gz:orca_outputs/mep_0075_xi_-0.1075_qNH_1.266_qOH_1.374.out,True,True
+glycine_pt_mep/frame_0076,mep_0076,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0076_xi_-0.0763_qNH_1.280_qOH_1.356.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,76,76,-0.0762512164244801,1.280240347389186,1.3564915638136663,-284.272142407193,53.54172909118545,xyz/mep_0076_xi_-0.0763_qNH_1.280_qOH_1.356.xyz,h5/glycine_pt_mep_145.h5,76,raw/orca_outputs.tar.gz:orca_outputs/mep_0076_xi_-0.0763_qNH_1.280_qOH_1.356.out,True,True
+glycine_pt_mep/frame_0077,mep_0077,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0077_xi_-0.0451_qNH_1.295_qOH_1.340.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,77,77,-0.0450789419620101,1.2945608835137663,1.3396398254757766,-284.271378477138,54.02110243815414,xyz/mep_0077_xi_-0.0451_qNH_1.295_qOH_1.340.xyz,h5/glycine_pt_mep_145.h5,77,raw/orca_outputs.tar.gz:orca_outputs/mep_0077_xi_-0.0451_qNH_1.295_qOH_1.340.out,True,True
+glycine_pt_mep/frame_0078,mep_0078,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0078_xi_-0.0140_qNH_1.309_qOH_1.323.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,78,78,-0.014002308765509,1.3091716890737022,1.3231739978392112,-284.270830941912,54.36468597982987,xyz/mep_0078_xi_-0.0140_qNH_1.309_qOH_1.323.xyz,h5/glycine_pt_mep_145.h5,78,raw/orca_outputs.tar.gz:orca_outputs/mep_0078_xi_-0.0140_qNH_1.309_qOH_1.323.out,True,True
+glycine_pt_mep/frame_0079,mep_0079,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0079_xi_0.0170_qNH_1.324_qOH_1.307.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,79,79,0.0169979647020848,1.3240816528154795,1.307083688113395,-284.270502648429,54.57069325066108,xyz/mep_0079_xi_0.0170_qNH_1.324_qOH_1.307.xyz,h5/glycine_pt_mep_145.h5,79,raw/orca_outputs.tar.gz:orca_outputs/mep_0079_xi_0.0170_qNH_1.324_qOH_1.307.out,True,True
+glycine_pt_mep/frame_0080,mep_0080,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0080_xi_0.0479_qNH_1.339_qOH_1.291.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,80,80,0.0479431461360644,1.339300937630778,1.2913577914947136,-284.270391753902,54.64028061695793,xyz/mep_0080_xi_0.0479_qNH_1.339_qOH_1.291.xyz,h5/glycine_pt_mep_145.h5,80,raw/orca_outputs.tar.gz:orca_outputs/mep_0080_xi_0.0479_qNH_1.339_qOH_1.291.out,True,True
+glycine_pt_mep/frame_0081,mep_0081,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0081_xi_0.0781_qNH_1.353_qOH_1.275.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,81,81,0.0780620901572011,1.352820149569742,1.274758059412541,-284.270484135531,54.58231026955308,xyz/mep_0081_xi_0.0781_qNH_1.353_qOH_1.275.xyz,h5/glycine_pt_mep_145.h5,81,raw/orca_outputs.tar.gz:orca_outputs/mep_0081_xi_0.0781_qNH_1.353_qOH_1.275.out,True,True
+glycine_pt_mep/frame_0082,mep_0082,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0082_xi_0.1080_qNH_1.367_qOH_1.259.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,82,82,0.1079614423593036,1.3667145034095036,1.2587530610502,-284.27077326212,54.40088059577296,xyz/mep_0082_xi_0.1080_qNH_1.367_qOH_1.259.xyz,h5/glycine_pt_mep_145.h5,82,raw/orca_outputs.tar.gz:orca_outputs/mep_0082_xi_0.1080_qNH_1.367_qOH_1.259.out,True,True
+glycine_pt_mep/frame_0083,mep_0083,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0083_xi_0.1375_qNH_1.381_qOH_1.243.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,83,83,0.1374930523460549,1.3805428445100505,1.2430497921639956,-284.271242173797,54.106634075957096,xyz/mep_0083_xi_0.1375_qNH_1.381_qOH_1.243.xyz,h5/glycine_pt_mep_145.h5,83,raw/orca_outputs.tar.gz:orca_outputs/mep_0083_xi_0.1375_qNH_1.381_qOH_1.243.out,True,True
+glycine_pt_mep/frame_0084,mep_0084,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0084_xi_0.1667_qNH_1.394_qOH_1.228.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,84,84,0.1666933168044841,1.3942679944593688,1.2275746776548846,-284.271882805964,53.70463132181192,xyz/mep_0084_xi_0.1667_qNH_1.394_qOH_1.228.xyz,h5/glycine_pt_mep_145.h5,84,raw/orca_outputs.tar.gz:orca_outputs/mep_0084_xi_0.1667_qNH_1.394_qOH_1.228.out,True,True
+glycine_pt_mep/frame_0085,mep_0085,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0085_xi_0.1956_qNH_1.408_qOH_1.212.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,85,85,0.1956297648342537,1.4079079091880846,1.2122781443538309,-284.27268191193,53.20318475741967,xyz/mep_0085_xi_0.1956_qNH_1.408_qOH_1.212.xyz,h5/glycine_pt_mep_145.h5,85,raw/orca_outputs.tar.gz:orca_outputs/mep_0085_xi_0.1956_qNH_1.408_qOH_1.212.out,True,True
+glycine_pt_mep/frame_0086,mep_0086,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0086_xi_0.2243_qNH_1.421_qOH_1.197.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,86,86,0.2243333108997298,1.4214677191821106,1.1971344082823807,-284.273619590793,52.6147823873466,xyz/mep_0086_xi_0.2243_qNH_1.421_qOH_1.197.xyz,h5/glycine_pt_mep_145.h5,86,raw/orca_outputs.tar.gz:orca_outputs/mep_0086_xi_0.2243_qNH_1.421_qOH_1.197.out,True,True
+glycine_pt_mep/frame_0087,mep_0087,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0087_xi_0.2541_qNH_1.437_qOH_1.183.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,87,87,0.2541486203375278,1.43723359384939,1.183084973511862,-284.274769102776,51.89345272750981,xyz/mep_0087_xi_0.2541_qNH_1.437_qOH_1.183.xyz,h5/glycine_pt_mep_145.h5,87,raw/orca_outputs.tar.gz:orca_outputs/mep_0087_xi_0.2541_qNH_1.437_qOH_1.183.out,True,True
+glycine_pt_mep/frame_0088,mep_0088,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0088_xi_0.2845_qNH_1.454_qOH_1.169.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,88,88,0.2844522219434628,1.4537838518678112,1.1693316299243484,-284.276077239017,51.07258484300367,xyz/mep_0088_xi_0.2845_qNH_1.454_qOH_1.169.xyz,h5/glycine_pt_mep_145.h5,88,raw/orca_outputs.tar.gz:orca_outputs/mep_0088_xi_0.2845_qNH_1.454_qOH_1.169.out,True,True
+glycine_pt_mep/frame_0089,mep_0089,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0089_xi_0.3139_qNH_1.470_qOH_1.156.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,89,89,0.3139023414621562,1.4698231406837612,1.155920799221605,-284.277458843938,50.20561466575517,xyz/mep_0089_xi_0.3139_qNH_1.470_qOH_1.156.xyz,h5/glycine_pt_mep_145.h5,89,raw/orca_outputs.tar.gz:orca_outputs/mep_0089_xi_0.3139_qNH_1.470_qOH_1.156.out,True,True
+glycine_pt_mep/frame_0090,mep_0090,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0090_xi_0.3434_qNH_1.486_qOH_1.143.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,90,90,0.3433826871421848,1.4860652193347972,1.1426825321926124,-284.27895766835,49.26508814735614,xyz/mep_0090_xi_0.3434_qNH_1.486_qOH_1.143.xyz,h5/glycine_pt_mep_145.h5,90,raw/orca_outputs.tar.gz:orca_outputs/mep_0090_xi_0.3434_qNH_1.486_qOH_1.143.out,True,True
+glycine_pt_mep/frame_0091,mep_0091,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0091_xi_0.3729_qNH_1.503_qOH_1.130.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,91,91,0.372949293642093,1.502509351865787,1.129560058223694,-284.280542423661,48.27063917573141,xyz/mep_0091_xi_0.3729_qNH_1.503_qOH_1.130.xyz,h5/glycine_pt_mep_145.h5,91,raw/orca_outputs.tar.gz:orca_outputs/mep_0091_xi_0.3729_qNH_1.503_qOH_1.130.out,True,True
+glycine_pt_mep/frame_0092,mep_0092,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0092_xi_0.4023_qNH_1.519_qOH_1.117.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,92,92,0.4023437697945595,1.5190482721293217,1.116704502334762,-284.282176284835,47.245375809872606,xyz/mep_0092_xi_0.4023_qNH_1.519_qOH_1.117.xyz,h5/glycine_pt_mep_145.h5,92,raw/orca_outputs.tar.gz:orca_outputs/mep_0092_xi_0.4023_qNH_1.519_qOH_1.117.out,True,True
+glycine_pt_mep/frame_0093,mep_0093,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0093_xi_0.4322_qNH_1.536_qOH_1.104.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,93,93,0.4321807605167147,1.5359597413207318,1.103778980804017,-284.283889854639,46.170094523468805,xyz/mep_0093_xi_0.4322_qNH_1.536_qOH_1.104.xyz,h5/glycine_pt_mep_145.h5,93,raw/orca_outputs.tar.gz:orca_outputs/mep_0093_xi_0.4322_qNH_1.536_qOH_1.104.out,True,True
+glycine_pt_mep/frame_0094,mep_0094,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0094_xi_0.4619_qNH_1.553_qOH_1.091.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,94,94,0.4619155387095948,1.5530589362064982,1.0911433974969034,-284.285623241537,45.08237782288664,xyz/mep_0094_xi_0.4619_qNH_1.553_qOH_1.091.xyz,h5/glycine_pt_mep_145.h5,94,raw/orca_outputs.tar.gz:orca_outputs/mep_0094_xi_0.4619_qNH_1.553_qOH_1.091.out,True,True
+glycine_pt_mep/frame_0095,mep_0095,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0095_xi_0.4914_qNH_1.571_qOH_1.079.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,95,95,0.4913958776813958,1.5707916552516896,1.0793957775702938,-284.287371755729,43.985168601981954,xyz/mep_0095_xi_0.4914_qNH_1.571_qOH_1.079.xyz,h5/glycine_pt_mep_145.h5,95,raw/orca_outputs.tar.gz:orca_outputs/mep_0095_xi_0.4914_qNH_1.571_qOH_1.079.out,True,True
+glycine_pt_mep/frame_0096,mep_0096,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0096_xi_0.5212_qNH_1.589_qOH_1.068.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,96,96,0.5212396815975511,1.5888453653391383,1.0676056837415873,-284.289130188955,42.88173509325184,xyz/mep_0096_xi_0.5212_qNH_1.589_qOH_1.068.xyz,h5/glycine_pt_mep_145.h5,96,raw/orca_outputs.tar.gz:orca_outputs/mep_0096_xi_0.5212_qNH_1.589_qOH_1.068.out,True,True
+glycine_pt_mep/frame_0097,mep_0097,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0097_xi_0.5395_qNH_1.602_qOH_1.063.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,97,97,0.5394749706762276,1.6021481235563162,1.0626731528800886,-284.290359856753,42.1101069001428,xyz/mep_0097_xi_0.5395_qNH_1.602_qOH_1.063.xyz,h5/glycine_pt_mep_145.h5,97,raw/orca_outputs.tar.gz:orca_outputs/mep_0097_xi_0.5395_qNH_1.602_qOH_1.063.out,True,True
+glycine_pt_mep/frame_0098,mep_0098,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0098_xi_0.5579_qNH_1.616_qOH_1.058.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,98,98,0.5578947610892886,1.6156680699080532,1.0577733088187646,-284.291594319883,41.33546959076168,xyz/mep_0098_xi_0.5579_qNH_1.616_qOH_1.058.xyz,h5/glycine_pt_mep_145.h5,98,raw/orca_outputs.tar.gz:orca_outputs/mep_0098_xi_0.5579_qNH_1.616_qOH_1.058.out,True,True
+glycine_pt_mep/frame_0099,mep_0099,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0099_xi_0.5765_qNH_1.629_qOH_1.053.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,99,99,0.5765051140471094,1.6294136778763737,1.052908563829264,-284.292829549479,40.560351316720784,xyz/mep_0099_xi_0.5765_qNH_1.629_qOH_1.053.xyz,h5/glycine_pt_mep_145.h5,99,raw/orca_outputs.tar.gz:orca_outputs/mep_0099_xi_0.5765_qNH_1.629_qOH_1.053.out,True,True
+glycine_pt_mep/frame_0100,mep_0100,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0100_xi_0.5953_qNH_1.643_qOH_1.048.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,100,100,0.5952965255825311,1.6433723992350713,1.0480758736525402,-284.294061417627,39.78734238312504,xyz/mep_0100_xi_0.5953_qNH_1.643_qOH_1.048.xyz,h5/glycine_pt_mep_145.h5,100,raw/orca_outputs.tar.gz:orca_outputs/mep_0100_xi_0.5953_qNH_1.643_qOH_1.048.out,True,True
+glycine_pt_mep/frame_0101,mep_0101,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0101_xi_0.6143_qNH_1.658_qOH_1.043.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,101,101,0.6143127760357368,1.657602525436635,1.0432897494008984,-284.295285551781,39.0191866040606,xyz/mep_0101_xi_0.6143_qNH_1.658_qOH_1.043.xyz,h5/glycine_pt_mep_145.h5,101,raw/orca_outputs.tar.gz:orca_outputs/mep_0101_xi_0.6143_qNH_1.658_qOH_1.043.out,True,True
+glycine_pt_mep/frame_0102,mep_0102,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0102_xi_0.6335_qNH_1.672_qOH_1.039.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,102,102,0.633526617152713,1.6720595466269836,1.038532929474271,-284.296497177953,38.25887970218809,xyz/mep_0102_xi_0.6335_qNH_1.672_qOH_1.039.xyz,h5/glycine_pt_mep_145.h5,102,raw/orca_outputs.tar.gz:orca_outputs/mep_0102_xi_0.6335_qNH_1.672_qOH_1.039.out,True,True
+glycine_pt_mep/frame_0103,mep_0103,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0103_xi_0.6529_qNH_1.687_qOH_1.034.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,103,103,0.6528812797995878,1.6867833872486802,1.0339021074490924,-284.297704438331,37.50131237740213,xyz/mep_0103_xi_0.6529_qNH_1.687_qOH_1.034.xyz,h5/glycine_pt_mep_145.h5,103,raw/orca_outputs.tar.gz:orca_outputs/mep_0103_xi_0.6529_qNH_1.687_qOH_1.034.out,True,True
+glycine_pt_mep/frame_0104,mep_0104,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0104_xi_0.6725_qNH_1.702_qOH_1.029.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,104,104,0.6725298338959715,1.701676025739487,1.0291461918435154,-284.298887070096,36.759199740608295,xyz/mep_0104_xi_0.6725_qNH_1.702_qOH_1.029.xyz,h5/glycine_pt_mep_145.h5,104,raw/orca_outputs.tar.gz:orca_outputs/mep_0104_xi_0.6725_qNH_1.702_qOH_1.029.out,True,True
+glycine_pt_mep/frame_0105,mep_0105,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0105_xi_0.6924_qNH_1.717_qOH_1.024.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,105,105,0.6924207163786968,1.7168787389777187,1.024458022599022,-284.300064877496,36.02011443853566,xyz/mep_0105_xi_0.6924_qNH_1.717_qOH_1.024.xyz,h5/glycine_pt_mep_145.h5,105,raw/orca_outputs.tar.gz:orca_outputs/mep_0105_xi_0.6924_qNH_1.717_qOH_1.024.out,True,True
+glycine_pt_mep/frame_0106,mep_0106,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0106_xi_0.7125_qNH_1.732_qOH_1.020.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,106,106,0.7125148718233256,1.732344787273856,1.0198299154505304,-284.30122490195,35.29218810360894,xyz/mep_0106_xi_0.7125_qNH_1.732_qOH_1.020.xyz,h5/glycine_pt_mep_145.h5,106,raw/orca_outputs.tar.gz:orca_outputs/mep_0106_xi_0.7125_qNH_1.732_qOH_1.020.out,True,True
+glycine_pt_mep/frame_0107,mep_0107,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0107_xi_0.7328_qNH_1.748_qOH_1.015.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,107,107,0.7328434777312438,1.748077335227494,1.01523385749625,-284.302362970684,34.5780391909558,xyz/mep_0107_xi_0.7328_qNH_1.748_qOH_1.015.xyz,h5/glycine_pt_mep_145.h5,107,raw/orca_outputs.tar.gz:orca_outputs/mep_0107_xi_0.7328_qNH_1.748_qOH_1.015.out,True,True
+glycine_pt_mep/frame_0108,mep_0108,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0108_xi_0.7534_qNH_1.764_qOH_1.011.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,108,108,0.753424100061977,1.7640891581318674,1.0106650580698904,-284.303469248954,33.88383909564101,xyz/mep_0108_xi_0.7534_qNH_1.764_qOH_1.011.xyz,h5/glycine_pt_mep_145.h5,108,raw/orca_outputs.tar.gz:orca_outputs/mep_0108_xi_0.7534_qNH_1.764_qOH_1.011.out,True,True
+glycine_pt_mep/frame_0109,mep_0109,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0109_xi_0.7743_qNH_1.780_qOH_1.006.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,109,109,0.7742804395855531,1.7804087986200767,1.0061283590345236,-284.304552521034,33.20407560252423,xyz/mep_0109_xi_0.7743_qNH_1.780_qOH_1.006.xyz,h5/glycine_pt_mep_145.h5,109,raw/orca_outputs.tar.gz:orca_outputs/mep_0109_xi_0.7743_qNH_1.780_qOH_1.006.out,True,True
+glycine_pt_mep/frame_0110,mep_0110,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0110_xi_0.7954_qNH_1.797_qOH_1.002.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,110,110,0.7954306698442688,1.7970521881799084,1.0016215183356396,-284.30559969501,32.546964011645954,xyz/mep_0110_xi_0.7954_qNH_1.797_qOH_1.002.xyz,h5/glycine_pt_mep_145.h5,110,raw/orca_outputs.tar.gz:orca_outputs/mep_0110_xi_0.7954_qNH_1.797_qOH_1.002.out,True,True
+glycine_pt_mep/frame_0111,mep_0111,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0111_xi_0.8169_qNH_1.814_qOH_0.997.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,111,111,0.8169022861065979,1.814046369815556,0.997144083708958,-284.306626588211,31.90257879925859,xyz/mep_0111_xi_0.8169_qNH_1.814_qOH_0.997.xyz,h5/glycine_pt_mep_145.h5,111,raw/orca_outputs.tar.gz:orca_outputs/mep_0111_xi_0.8169_qNH_1.814_qOH_0.997.out,True,True
+glycine_pt_mep/frame_0112,mep_0112,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0112_xi_0.8387_qNH_1.831_qOH_0.993.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,112,112,0.8387131108749958,1.8314068988110304,0.9926937879360348,-284.307619955298,31.279231541002865,xyz/mep_0112_xi_0.8387_qNH_1.831_qOH_0.993.xyz,h5/glycine_pt_mep_145.h5,112,raw/orca_outputs.tar.gz:orca_outputs/mep_0112_xi_0.8387_qNH_1.831_qOH_0.993.out,True,True
+glycine_pt_mep/frame_0113,mep_0113,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0113_xi_0.8521_qNH_1.844_qOH_0.992.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,113,113,0.8521340888694345,1.843810517838253,0.9916764289688188,-284.308366254302,30.810921845560756,xyz/mep_0113_xi_0.8521_qNH_1.844_qOH_0.992.xyz,h5/glycine_pt_mep_145.h5,113,raw/orca_outputs.tar.gz:orca_outputs/mep_0113_xi_0.8521_qNH_1.844_qOH_0.992.out,True,True
+glycine_pt_mep/frame_0114,mep_0114,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0114_xi_0.8652_qNH_1.856_qOH_0.991.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,114,114,0.8651842717499537,1.8559989070114888,0.9908146352615348,-284.309078893732,30.36373385165935,xyz/mep_0114_xi_0.8652_qNH_1.856_qOH_0.991.xyz,h5/glycine_pt_mep_145.h5,114,raw/orca_outputs.tar.gz:orca_outputs/mep_0114_xi_0.8652_qNH_1.856_qOH_0.991.out,True,True
+glycine_pt_mep/frame_0115,mep_0115,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0115_xi_0.8786_qNH_1.869_qOH_0.990.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,115,115,0.8785668854189499,1.8685195662312104,0.9899526808122608,-284.309784127273,29.921193123300505,xyz/mep_0115_xi_0.8786_qNH_1.869_qOH_0.990.xyz,h5/glycine_pt_mep_145.h5,115,raw/orca_outputs.tar.gz:orca_outputs/mep_0115_xi_0.8786_qNH_1.869_qOH_0.990.out,True,True
+glycine_pt_mep/frame_0116,mep_0116,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0116_xi_0.8945_qNH_1.883_qOH_0.988.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,116,116,0.8945215198969704,1.8829154379009123,0.9883939180039422,-284.310548602278,29.44147781503629,xyz/mep_0116_xi_0.8945_qNH_1.883_qOH_0.988.xyz,h5/glycine_pt_mep_145.h5,116,raw/orca_outputs.tar.gz:orca_outputs/mep_0116_xi_0.8945_qNH_1.883_qOH_0.988.out,True,True
+glycine_pt_mep/frame_0117,mep_0117,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0117_xi_0.9090_qNH_1.896_qOH_0.987.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,117,117,0.908970022730476,1.8963278194618824,0.987357796731406,-284.311254833164,28.998311243233623,xyz/mep_0117_xi_0.9090_qNH_1.896_qOH_0.987.xyz,h5/glycine_pt_mep_145.h5,117,raw/orca_outputs.tar.gz:orca_outputs/mep_0117_xi_0.9090_qNH_1.896_qOH_0.987.out,True,True
+glycine_pt_mep/frame_0118,mep_0118,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0118_xi_0.9230_qNH_1.909_qOH_0.986.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,118,118,0.9230076666713564,1.909492879618482,0.9864852129471255,-284.311918064002,28.58212760895714,xyz/mep_0118_xi_0.9230_qNH_1.909_qOH_0.986.xyz,h5/glycine_pt_mep_145.h5,118,raw/orca_outputs.tar.gz:orca_outputs/mep_0118_xi_0.9230_qNH_1.909_qOH_0.986.out,True,True
+glycine_pt_mep/frame_0119,mep_0119,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0119_xi_0.9377_qNH_1.923_qOH_0.986.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,119,119,0.9377258071032282,1.9232498386639505,0.985524031560722,-284.312574513254,28.170199484123422,xyz/mep_0119_xi_0.9377_qNH_1.923_qOH_0.986.xyz,h5/glycine_pt_mep_145.h5,119,raw/orca_outputs.tar.gz:orca_outputs/mep_0119_xi_0.9377_qNH_1.923_qOH_0.986.out,True,True
+glycine_pt_mep/frame_0120,mep_0120,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0120_xi_0.9545_qNH_1.939_qOH_0.984.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,120,120,0.9545210750317908,1.938507961417892,0.9839868863861012,-284.313244954979,27.749490949925985,xyz/mep_0120_xi_0.9545_qNH_1.939_qOH_0.984.xyz,h5/glycine_pt_mep_145.h5,120,raw/orca_outputs.tar.gz:orca_outputs/mep_0120_xi_0.9545_qNH_1.939_qOH_0.984.out,True,True
+glycine_pt_mep/frame_0121,mep_0121,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0121_xi_0.9701_qNH_1.953_qOH_0.983.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,121,121,0.9701067756122368,1.9530358058151789,0.982929030202942,-284.313889146558,27.34525463103297,xyz/mep_0121_xi_0.9701_qNH_1.953_qOH_0.983.xyz,h5/glycine_pt_mep_145.h5,121,raw/orca_outputs.tar.gz:orca_outputs/mep_0121_xi_0.9701_qNH_1.953_qOH_0.983.out,True,True
+glycine_pt_mep/frame_0122,mep_0122,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0122_xi_0.9857_qNH_1.968_qOH_0.982.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,122,122,0.9857295668401432,1.9677017601718056,0.9819721933316624,-284.314491656867,26.96717370393877,xyz/mep_0122_xi_0.9857_qNH_1.968_qOH_0.982.xyz,h5/glycine_pt_mep_145.h5,122,raw/orca_outputs.tar.gz:orca_outputs/mep_0122_xi_0.9857_qNH_1.968_qOH_0.982.out,True,True
+glycine_pt_mep/frame_0123,mep_0123,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0123_xi_1.0023_qNH_1.983_qOH_0.981.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,123,123,1.002268868334827,1.9830579220850792,0.9807890537502524,-284.315085880442,26.594292780965603,xyz/mep_0123_xi_1.0023_qNH_1.983_qOH_0.981.xyz,h5/glycine_pt_mep_145.h5,123,raw/orca_outputs.tar.gz:orca_outputs/mep_0123_xi_1.0023_qNH_1.983_qOH_0.981.out,True,True
+glycine_pt_mep/frame_0124,mep_0124,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0124_xi_1.0190_qNH_1.999_qOH_0.980.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,124,124,1.019004102944006,1.9986265358927475,0.9796224329487416,-284.315655358631,26.2369398221362,xyz/mep_0124_xi_1.0190_qNH_1.999_qOH_0.980.xyz,h5/glycine_pt_mep_145.h5,124,raw/orca_outputs.tar.gz:orca_outputs/mep_0124_xi_1.0190_qNH_1.999_qOH_0.980.out,True,True
+glycine_pt_mep/frame_0125,mep_0125,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0125_xi_1.0358_qNH_2.014_qOH_0.979.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,125,125,1.035778389906786,2.014310835478373,0.978532445571587,-284.316189385568,25.901832859777297,xyz/mep_0125_xi_1.0358_qNH_2.014_qOH_0.979.xyz,h5/glycine_pt_mep_145.h5,125,raw/orca_outputs.tar.gz:orca_outputs/mep_0125_xi_1.0358_qNH_2.014_qOH_0.979.out,True,True
+glycine_pt_mep/frame_0126,mep_0126,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0126_xi_1.0527_qNH_2.030_qOH_0.977.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,126,126,1.0526996349335205,2.0301804394479217,0.9774808045144012,-284.316695209937,25.584423276058548,xyz/mep_0126_xi_1.0527_qNH_2.030_qOH_0.977.xyz,h5/glycine_pt_mep_145.h5,126,raw/orca_outputs.tar.gz:orca_outputs/mep_0126_xi_1.0527_qNH_2.030_qOH_0.977.out,True,True
+glycine_pt_mep/frame_0127,mep_0127,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0127_xi_1.0705_qNH_2.047_qOH_0.976.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,127,127,1.0704711251779515,2.046825887875164,0.9763547626972116,-284.317193111285,25.271985463063384,xyz/mep_0127_xi_1.0705_qNH_2.047_qOH_0.976.xyz,h5/glycine_pt_mep_145.h5,127,raw/orca_outputs.tar.gz:orca_outputs/mep_0127_xi_1.0705_qNH_2.047_qOH_0.976.out,True,True
+glycine_pt_mep/frame_0128,mep_0128,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0128_xi_1.0884_qNH_2.064_qOH_0.975.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,128,128,1.088433081960772,2.063663728031994,0.975230646071222,-284.317654000304,24.982773237181043,xyz/mep_0128_xi_1.0884_qNH_2.064_qOH_0.975.xyz,h5/glycine_pt_mep_145.h5,128,raw/orca_outputs.tar.gz:orca_outputs/mep_0128_xi_1.0884_qNH_2.064_qOH_0.975.out,True,True
+glycine_pt_mep/frame_0129,mep_0129,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0129_xi_1.0997_qNH_2.075_qOH_0.975.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,129,129,1.0996712719959891,2.0745744763109792,0.97490320431499,-284.317981131617,24.7774952390404,xyz/mep_0129_xi_1.0997_qNH_2.075_qOH_0.975.xyz,h5/glycine_pt_mep_145.h5,129,raw/orca_outputs.tar.gz:orca_outputs/mep_0129_xi_1.0997_qNH_2.075_qOH_0.975.out,True,True
+glycine_pt_mep/frame_0130,mep_0130,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0130_xi_1.1108_qNH_2.086_qOH_0.975.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,130,130,1.1108263040794657,2.0855788396200987,0.9747525355406332,-284.318297407152,24.579029344434097,xyz/mep_0130_xi_1.1108_qNH_2.086_qOH_0.975.xyz,h5/glycine_pt_mep_145.h5,130,raw/orca_outputs.tar.gz:orca_outputs/mep_0130_xi_1.1108_qNH_2.086_qOH_0.975.out,True,True
+glycine_pt_mep/frame_0131,mep_0131,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0131_xi_1.1202_qNH_2.095_qOH_0.975.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,131,131,1.1201949432371412,2.095361460055917,0.9751665168187758,-284.31856424426,24.411586531131142,xyz/mep_0131_xi_1.1202_qNH_2.095_qOH_0.975.xyz,h5/glycine_pt_mep_145.h5,131,raw/orca_outputs.tar.gz:orca_outputs/mep_0131_xi_1.1202_qNH_2.095_qOH_0.975.out,True,True
+glycine_pt_mep/frame_0132,mep_0132,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0132_xi_1.1325_qNH_2.107_qOH_0.975.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,132,132,1.1325116712734298,2.1071275835184635,0.974615912245034,-284.318851357801,24.231420064045057,xyz/mep_0132_xi_1.1325_qNH_2.107_qOH_0.975.xyz,h5/glycine_pt_mep_145.h5,132,raw/orca_outputs.tar.gz:orca_outputs/mep_0132_xi_1.1325_qNH_2.107_qOH_0.975.out,True,True
+glycine_pt_mep/frame_0133,mep_0133,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0133_xi_1.1449_qNH_2.119_qOH_0.974.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,133,133,1.1449130159570098,2.118846312824394,0.9739332968673842,-284.319112173457,24.067755768960662,xyz/mep_0133_xi_1.1449_qNH_2.119_qOH_0.974.xyz,h5/glycine_pt_mep_145.h5,133,raw/orca_outputs.tar.gz:orca_outputs/mep_0133_xi_1.1449_qNH_2.119_qOH_0.974.out,True,True
+glycine_pt_mep/frame_0134,mep_0134,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0134_xi_1.1577_qNH_2.131_qOH_0.973.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,134,134,1.1576829886401407,2.1309262076814184,0.9732432190412778,-284.319358090346,23.91344059128771,xyz/mep_0134_xi_1.1577_qNH_2.131_qOH_0.973.xyz,h5/glycine_pt_mep_145.h5,134,raw/orca_outputs.tar.gz:orca_outputs/mep_0134_xi_1.1577_qNH_2.131_qOH_0.973.out,True,True
+glycine_pt_mep/frame_0135,mep_0135,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0135_xi_1.1697_qNH_2.143_qOH_0.973.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,135,135,1.1696949345454049,2.142516185825212,0.972821251279807,-284.319570801065,23.77996259986851,xyz/mep_0135_xi_1.1697_qNH_2.143_qOH_0.973.xyz,h5/glycine_pt_mep_145.h5,135,raw/orca_outputs.tar.gz:orca_outputs/mep_0135_xi_1.1697_qNH_2.143_qOH_0.973.out,True,True
+glycine_pt_mep/frame_0136,mep_0136,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0136_xi_1.1817_qNH_2.154_qOH_0.972.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,136,136,1.1817495896565815,2.154233985407574,0.972484395750992,-284.319761990751,23.65998926060401,xyz/mep_0136_xi_1.1817_qNH_2.154_qOH_0.972.xyz,h5/glycine_pt_mep_145.h5,136,raw/orca_outputs.tar.gz:orca_outputs/mep_0136_xi_1.1817_qNH_2.154_qOH_0.972.out,True,True
+glycine_pt_mep/frame_0137,mep_0137,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0137_xi_1.1938_qNH_2.166_qOH_0.972.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,137,137,1.1938277512713094,2.165987324936659,0.9721595736653494,-284.319926154689,23.55697483418705,xyz/mep_0137_xi_1.1938_qNH_2.166_qOH_0.972.xyz,h5/glycine_pt_mep_145.h5,137,raw/orca_outputs.tar.gz:orca_outputs/mep_0137_xi_1.1938_qNH_2.166_qOH_0.972.out,True,True
+glycine_pt_mep/frame_0138,mep_0138,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0138_xi_1.2057_qNH_2.178_qOH_0.972.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,138,138,1.205712411628766,2.1775961024069863,0.9718836907782205,-284.320085124493,23.45721977611183,xyz/mep_0138_xi_1.2057_qNH_2.178_qOH_0.972.xyz,h5/glycine_pt_mep_145.h5,138,raw/orca_outputs.tar.gz:orca_outputs/mep_0138_xi_1.2057_qNH_2.178_qOH_0.972.out,True,True
+glycine_pt_mep/frame_0139,mep_0139,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0139_xi_1.2186_qNH_2.190_qOH_0.971.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,139,139,1.21855100687322,2.1899852319885387,0.9714342251153189,-284.320224805086,23.369568880665057,xyz/mep_0139_xi_1.2186_qNH_2.190_qOH_0.971.xyz,h5/glycine_pt_mep_145.h5,139,raw/orca_outputs.tar.gz:orca_outputs/mep_0139_xi_1.2186_qNH_2.190_qOH_0.971.out,True,True
+glycine_pt_mep/frame_0140,mep_0140,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0140_xi_1.2311_qNH_2.202_qOH_0.971.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,140,140,1.2311271199248,2.20221895815527,0.97109183823047,-284.320338916695,23.29796276493686,xyz/mep_0140_xi_1.2311_qNH_2.202_qOH_0.971.xyz,h5/glycine_pt_mep_145.h5,140,raw/orca_outputs.tar.gz:orca_outputs/mep_0140_xi_1.2311_qNH_2.202_qOH_0.971.out,True,True
+glycine_pt_mep/frame_0141,mep_0141,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0141_xi_1.2428_qNH_2.214_qOH_0.971.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,141,141,1.2428090977568649,2.213835064616349,0.9710259668594844,-284.320422202322,23.24570024494668,xyz/mep_0141_xi_1.2428_qNH_2.214_qOH_0.971.xyz,h5/glycine_pt_mep_145.h5,141,raw/orca_outputs.tar.gz:orca_outputs/mep_0141_xi_1.2428_qNH_2.214_qOH_0.971.out,True,True
+glycine_pt_mep/frame_0142,mep_0142,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0142_xi_1.2562_qNH_2.227_qOH_0.971.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,142,142,1.2562001497734727,2.2267544859193515,0.9705543361458788,-284.320495428521,23.19975011133393,xyz/mep_0142_xi_1.2562_qNH_2.227_qOH_0.971.xyz,h5/glycine_pt_mep_145.h5,142,raw/orca_outputs.tar.gz:orca_outputs/mep_0142_xi_1.2562_qNH_2.227_qOH_0.971.out,True,True
+glycine_pt_mep/frame_0143,mep_0143,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0143_xi_1.2692_qNH_2.239_qOH_0.970.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,143,143,1.269218561159291,2.239349236579677,0.970130675420386,-284.320548165002,23.16665746988385,xyz/mep_0143_xi_1.2692_qNH_2.239_qOH_0.970.xyz,h5/glycine_pt_mep_145.h5,143,raw/orca_outputs.tar.gz:orca_outputs/mep_0143_xi_1.2692_qNH_2.239_qOH_0.970.out,True,True
+glycine_pt_mep/frame_0144,mep_0144,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_mep_145/xyz/mep_0144_xi_1.2824_qNH_2.252_qOH_0.970.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,144,144,1.282400750769571,2.2521009749542067,0.9697002241846358,-284.320580283363,23.146502894072487,xyz/mep_0144_xi_1.2824_qNH_2.252_qOH_0.970.xyz,h5/glycine_pt_mep_145.h5,144,raw/orca_outputs.tar.gz:orca_outputs/mep_0144_xi_1.2824_qNH_2.252_qOH_0.970.out,True,True

orca_wb97x_631gd_glycine_pt_mep_145/raw/orca_outputs.tar.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:871e86c1723e23af1a8568c63f796926e78a603b9eb4d8660be65333f72a10da
+size 6201578

orca_wb97x_631gd_glycine_pt_mep_145/scan_metadata.json

@@ -0,0 +1,15 @@
+{
+  "charge": 0,
+  "checkpoint": "ckpt/eqv2.ckpt",
+  "formula": "C2H5NO2",
+  "hessian_method": "autograd",
+  "model_label": "eqv2_autograd",
+  "multiplicity": 1,
+  "n_frames": 145,
+  "orca_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad Freq",
+  "output_prefix": "eqv2_autograd",
+  "rxn": "rxn1961",
+  "sample_id": 5,
+  "split": "test",
+  "trajectory_xyz": "runs/glycine_pt_mep_145_xyzrender/xyz/reaction_path.xyz"
+}

orca_wb97x_631gd_glycine_pt_mep_145/summary.json

@@ -0,0 +1,51 @@
+{
+  "dataset": "orca_wb97x_631gd_glycine_pt_mep_145",
+  "num_samples": 145,
+  "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_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad Freq",
+  "path_coordinates": {
+    "xi": {
+      "description": "Reaction-path coordinate from the 145-frame MEP"
+    },
+    "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",
+    "frame_id",
+    "grid_id",
+    "xi",
+    "q_nh_angstrom",
+    "q_oh_angstrom"
+  ]
+}

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=0 xi=-1.51210686 q_nh=1.00640923 q_oh=2.51851609
+C   1.6064868222  0.1264655426 -0.1142389636
+O   0.2622519363  0.2762773116 -0.5604070155
+C  -0.6714345711 -0.1176431073  0.3303997028
+O  -0.4283974905 -0.5736381053  1.4264748986
+N  -1.9211426777  0.1023545667 -0.1743357777
+H   1.7919447789  0.7350623805  0.7747613786
+H   2.2255645275  0.4691894521 -0.9434410525
+H   1.8279632896 -0.9188669452  0.1179893921
+H  -2.0191666236  0.2578635646 -1.1647687668
+H  -2.6748507995 -0.3576297371  0.3085700577

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0001_xi_-1.5054_qNH_1.006_qOH_2.512.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=1 xi=-1.50541603 q_nh=1.00637227 q_oh=2.51178830
+C   1.6065956637  0.1252948147 -0.1144265234
+O   0.2635570909  0.2852818852 -0.5618120738
+C  -0.6702640700 -0.1071381197  0.3293759610
+O  -0.4263704886 -0.5639983432  1.4250826510
+N  -1.9212449367  0.0961709103 -0.1779118437
+H   1.7922621331  0.7258713725  0.7798936775
+H   2.2303872912  0.4711829838 -0.9387125310
+H   1.8207839912 -0.9229143979  0.1118209576
+H  -2.0256467009  0.2522481856 -1.1674769363
+H  -2.6700599738 -0.3619992913  0.3141666613

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0002_xi_-1.4993_qNH_1.007_qOH_2.506.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=2 xi=-1.49931966 q_nh=1.00697566 q_oh=2.50629532
+C   1.6077903221  0.1272520943 -0.1131198718
+O   0.2668527251  0.2618507229 -0.5772426348
+C  -0.6668654216 -0.1370766124  0.3112742013
+O  -0.4225242512 -0.5759986986  1.4143752219
+N  -1.9191669738  0.0951297840 -0.1800139586
+H   1.7709432751  0.7336012102  0.7821161644
+H   2.2370547325  0.4818543368 -0.9300520797
+H   1.8354870769 -0.9162221587  0.1218756922
+H  -2.0370591836  0.2552962219 -1.1682210386
+H  -2.6725123015 -0.3256869005  0.3390083037

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0003_xi_-1.4934_qNH_1.007_qOH_2.500.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=3 xi=-1.49340643 q_nh=1.00664739 q_oh=2.50005383
+C   1.6078529740  0.1261575556 -0.1128949994
+O   0.2682623913  0.2674826436 -0.5794168981
+C  -0.6657002360 -0.1290172831  0.3097312226
+O  -0.4206401898 -0.5691032577  1.4123460413
+N  -1.9190900491  0.0898355536 -0.1824418907
+H   1.7697123566  0.7278039006  0.7854494318
+H   2.2413639030  0.4823842074 -0.9256748037
+H   1.8301388268 -0.9190740103  0.1186458048
+H  -2.0438951308  0.2528646955 -1.1693842182
+H  -2.6680048461 -0.3293340052  0.3436403094

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0004_xi_-1.4879_qNH_1.006_qOH_2.494.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=4 xi=-1.48793758 q_nh=1.00633561 q_oh=2.49427319
+C   1.6080269622  0.1254733838 -0.1125080661
+O   0.2698926799  0.2682282500 -0.5836869855
+C  -0.6642246131 -0.1265968197  0.3059509055
+O  -0.4184845804 -0.5646275350  1.4094098363
+N  -1.9187925644  0.0855124489 -0.1846133880
+H   1.7656374659  0.7249695945  0.7878148521
+H   2.2457525205  0.4831579064 -0.9210895032
+H   1.8279219642 -0.9203575828  0.1184066224
+H  -2.0517254649  0.2537951043 -1.1690090266
+H  -2.6640043699 -0.3295547502  0.3493247529

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0005_xi_-1.4828_qNH_1.006_qOH_2.489.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=5 xi=-1.48281752 q_nh=1.00608979 q_oh=2.48890731
+C   1.6082052973  0.1247351040 -0.1122224276
+O   0.2714856866  0.2677143287 -0.5881927394
+C  -0.6628054936 -0.1243855886  0.3024241395
+O  -0.4163328703 -0.5602253801  1.4066898625
+N  -1.9185091719  0.0814342299 -0.1864605401
+H   1.7611380296  0.7230775773  0.7895344686
+H   2.2499551379  0.4831894260 -0.9171759511
+H   1.8262023876 -0.9213165398  0.1193324785
+H  -2.0593630172  0.2572120628 -1.1678227606
+H  -2.6599759862 -0.3314352203  0.3538934697

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0006_xi_-1.4779_qNH_1.006_qOH_2.484.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=6 xi=-1.47793981 q_nh=1.00587328 q_oh=2.48381310
+C   1.6084169749  0.1240146297 -0.1118130003
+O   0.2730888151  0.2662509530 -0.5929835246
+C  -0.6613642738 -0.1231459734  0.2986210115
+O  -0.4141080538 -0.5560131942  1.4040367709
+N  -1.9181946734  0.0778701559 -0.1878927046
+H   1.7561798222  0.7219717918  0.7909308366
+H   2.2539499055  0.4829623117 -0.9133990775
+H   1.8249179632 -0.9220567190  0.1207528735
+H  -2.0669117095  0.2617439516 -1.1663967665
+H  -2.6559747704 -0.3335979070  0.3581435809

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0007_xi_-1.4729_qNH_1.006_qOH_2.479.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=7 xi=-1.47286366 q_nh=1.00579768 q_oh=2.47866134
+C   1.6086283562  0.1235048754 -0.1113510597
+O   0.2746784970  0.2650872259 -0.5976329544
+C  -0.6598601979 -0.1218986969  0.2948055953
+O  -0.4119066314 -0.5523512495  1.4011501718
+N  -1.9177768300  0.0742564186 -0.1895594375
+H   1.7513407837  0.7205599665  0.7927617460
+H   2.2579014959  0.4831597985 -0.9095174536
+H   1.8235681112 -0.9228451752  0.1217154180
+H  -2.0744360889  0.2648443589 -1.1654523542
+H  -2.6521374958 -0.3343175220  0.3630803282

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0008_xi_-1.4676_qNH_1.006_qOH_2.473.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=8 xi=-1.46763178 q_nh=1.00574625 q_oh=2.47337803
+C   1.6087719916  0.1227876936 -0.1110878302
+O   0.2761368539  0.2663041692 -0.6012930818
+C  -0.6585202634 -0.1182843068  0.2918669413
+O  -0.4098379713 -0.5474947532  1.3986665748
+N  -1.9174715301  0.0694596896 -0.1917929140
+H   1.7479049445  0.7178451932  0.7949870871
+H   2.2618119758  0.4830797124 -0.9057519926
+H   1.8209810323 -0.9242347052  0.1216297890
+H  -2.0816361467  0.2668902262 -1.1648634658
+H  -2.6481408865 -0.3363529191  0.3676388923

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0009_xi_-1.4624_qNH_1.006_qOH_2.468.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=9 xi=-1.46240516 q_nh=1.00571903 q_oh=2.46812419
+C   1.6089464408  0.1222047201 -0.1107543468
+O   0.2776456540  0.2680823806 -0.6048315673
+C  -0.6571991666 -0.1145331732  0.2889249653
+O  -0.4077003344 -0.5431755342  1.3959397988
+N  -1.9171048903  0.0642272276 -0.1942954984
+H   1.7445296166  0.7147503437  0.7976808562
+H   2.2657433411  0.4833955451 -0.9017956416
+H   1.8182243781 -0.9256423155  0.1209290580
+H  -2.0887339201  0.2674127902 -1.1647969529
+H  -2.6443511191 -0.3367219844  0.3729993287

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0010_xi_-1.4570_qNH_1.006_qOH_2.463.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=10 xi=-1.45702459 q_nh=1.00601718 q_oh=2.46304177
+C   1.6089741624  0.1212368560 -0.1106642015
+O   0.2790488216  0.2695945259 -0.6084708642
+C  -0.6560063372 -0.1096473770  0.2865645952
+O  -0.4055714314 -0.5362740882  1.3944155890
+N  -1.9169723196  0.0593058115 -0.1963993288
+H   1.7416743472  0.7119731524  0.7994951258
+H   2.2696578417  0.4821723244 -0.8984345378
+H   1.8148380725 -0.9273422773  0.1211229972
+H  -2.0957933609  0.2720759329 -1.1635869434
+H  -2.6398497964 -0.3430948607  0.3759575684

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0011_xi_-1.4502_qNH_1.006_qOH_2.456.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=11 xi=-1.45022448 q_nh=1.00594487 q_oh=2.45616934
+C   1.6097349227  0.1236254965 -0.1093276861
+O   0.2814937564  0.2678724413 -0.6139400600
+C  -0.6538611742 -0.1189183160  0.2773263228
+O  -0.4028076574 -0.5451669411  1.3851173793
+N  -1.9154692690  0.0426195796 -0.2048132472
+H   1.7321012628  0.7080511264  0.8061794921
+H   2.2744472521  0.4918849567 -0.8906469813
+H   1.8182207387 -0.9250492341  0.1191838599
+H  -2.1038942516  0.2606835076 -1.1690562656
+H  -2.6399655805 -0.3056026169  0.3999771862

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0012_xi_-1.4455_qNH_1.006_qOH_2.451.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=12 xi=-1.44553983 q_nh=1.00559056 q_oh=2.45113038
+C   1.6098686708  0.1230503783 -0.1088816607
+O   0.2830823896  0.2692067474 -0.6173459564
+C  -0.6525628028 -0.1153032717  0.2744434682
+O  -0.4010552255 -0.5401298932  1.3829213907
+N  -1.9151064720  0.0412736755 -0.2053991740
+H   1.7290297889  0.7057272109  0.8080431508
+H   2.2780989940  0.4907422915 -0.8872401565
+H   1.8154361661 -0.9262707406  0.1190754024
+H  -2.1112915733  0.2617022732 -1.1675502835
+H  -2.6354999357 -0.3099986714  0.4019338189

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0013_xi_-1.4411_qNH_1.005_qOH_2.446.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=13 xi=-1.44109561 q_nh=1.00531830 q_oh=2.44641391
+C   1.6101048722  0.1227915358 -0.1081835167
+O   0.2848467001  0.2674792387 -0.6218806769
+C  -0.6510498839 -0.1160822013  0.2699019436
+O  -0.3991106321 -0.5369994477  1.3799273841
+N  -1.9145611671  0.0399751300 -0.2061189166
+H   1.7239260004  0.7049382305  0.8094878118
+H   2.2816870260  0.4905848492 -0.8835019563
+H   1.8148321814 -0.9264147547  0.1204055833
+H  -2.1191309860  0.2640417104 -1.1653904544
+H  -2.6315441110 -0.3103142911  0.4053527981

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0014_xi_-1.4364_qNH_1.005_qOH_2.442.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=14 xi=-1.43638606 q_nh=1.00522253 q_oh=2.44160859
+C   1.6103208595  0.1226105029 -0.1074903853
+O   0.2865317596  0.2664558392 -0.6261903964
+C  -0.6495604194 -0.1162624560  0.2656426666
+O  -0.3972276807 -0.5341169489  1.3768668384
+N  -1.9140745044  0.0389735626 -0.2068301516
+H   1.7190703689  0.7040000008  0.8110951553
+H   2.2852988363  0.4902413729 -0.8798421088
+H   1.8139118632 -0.9267045186  0.1214103783
+H  -2.1266785883  0.2655056357 -1.1635352797
+H  -2.6275924946 -0.3107029906  0.4088732832

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0015_xi_-1.4319_qNH_1.005_qOH_2.437.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=15 xi=-1.43191809 q_nh=1.00506499 q_oh=2.43698309
+C   1.6104885863  0.1222018103 -0.1069010638
+O   0.2880872349  0.2671799156 -0.6297649700
+C  -0.6482478217 -0.1138230103  0.2624686348
+O  -0.3953240551 -0.5300354363  1.3743289933
+N  -1.9136253003  0.0374437561 -0.2076979427
+H   1.7153567868  0.7023073052  0.8129469467
+H   2.2888561593  0.4890714291 -0.8765014176
+H   1.8118281754 -0.9275032077  0.1215886571
+H  -2.1339658366  0.2666250934 -1.1617691989
+H  -2.6234539291 -0.3134676554  0.4113013611

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0016_xi_-1.4275_qNH_1.005_qOH_2.432.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=16 xi=-1.42747814 q_nh=1.00497205 q_oh=2.43245019
+C   1.6128345790  0.1163991631 -0.1076854914
+O   0.2891072089  0.2729375596 -0.6247050204
+C  -0.6430099105 -0.1201060916  0.2666238507
+O  -0.3838324139 -0.5536052019  1.3705726698
+N  -1.9116456519  0.0376312651 -0.1912487121
+H   1.7198188177  0.6795393634  0.8223207389
+H   2.2907624188  0.4943463656 -0.8722541000
+H   1.8117799748 -0.9376889425  0.1016595447
+H  -2.1447928489  0.2853238369 -1.1375072138
+H  -2.6150601587 -0.3219290900  0.4299543247

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0017_xi_-1.4138_qNH_1.005_qOH_2.419.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=17 xi=-1.41376360 q_nh=1.00504555 q_oh=2.41880915
+C   1.6103694992  0.1208778779 -0.1124824550
+O   0.2883229515  0.2777899244 -0.6345573279
+C  -0.6448388598 -0.1146270422  0.2553376984
+O  -0.3873133162 -0.5471867010  1.3602138326
+N  -1.9145405919  0.0417742195 -0.1990079191
+H   1.7139441676  0.6843889003  0.8176814054
+H   2.2914107862  0.4973913778 -0.8748440130
+H   1.8070415757 -0.9331787416  0.0991344359
+H  -2.1554528890  0.2929961841 -1.1424496719
+H  -2.6089433233 -0.3202259991  0.4309740145

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0018_xi_-1.4002_qNH_1.005_qOH_2.405.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=18 xi=-1.40024752 q_nh=1.00504754 q_oh=2.40529506
+C   1.6104804824  0.1206306161 -0.1115022901
+O   0.2900133436  0.2807453833 -0.6374518599
+C  -0.6441957158 -0.1113056747  0.2508872621
+O  -0.3882360213 -0.5454775018  1.3556621406
+N  -1.9148442256  0.0410821631 -0.2011525662
+H   1.7120726769  0.6826403087  0.8197831800
+H   2.2945802649  0.4962173809 -0.8714341982
+H   1.8035573122 -0.9340653297  0.1002062208
+H  -2.1631122993  0.2914727196 -1.1429573000
+H  -2.6003158180 -0.3219400655  0.4379594111

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0019_xi_-1.3871_qNH_1.005_qOH_2.392.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=19 xi=-1.38709058 q_nh=1.00507782 q_oh=2.39216840
+C   1.6105886376  0.1202943486 -0.1105440550
+O   0.2917354691  0.2822087528 -0.6408280544
+C  -0.6435030550 -0.1092016881  0.2460970054
+O  -0.3891018202 -0.5434727637  1.3513623405
+N  -1.9151316440  0.0410471689 -0.2028762534
+H   1.7096216758  0.6818952445  0.8212587451
+H   2.2976196682  0.4947062951 -0.8682656692
+H   1.8007366448 -0.9346915043  0.1023346992
+H  -2.1708705432  0.2922508027 -1.1425211009
+H  -2.5916950331 -0.3250366566  0.4439823426

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0020_xi_-1.3741_qNH_1.005_qOH_2.379.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=20 xi=-1.37414103 q_nh=1.00511174 q_oh=2.37925277
+C   1.6106893931  0.1199153626 -0.1095916030
+O   0.2934411257  0.2839183745 -0.6440481601
+C  -0.6428259162 -0.1068128695  0.2414802720
+O  -0.3899448153 -0.5413184744  1.3471727889
+N  -1.9154188821  0.0411452420 -0.2045035279
+H   1.7073496560  0.6810329158  0.8227466659
+H   2.3006188053  0.4931499610 -0.8651152340
+H   1.7977839142 -0.9354133182  0.1042580427
+H  -2.1785888585  0.2927239020 -1.1420558457
+H  -2.5831044220 -0.3283410958  0.4496566012

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0021_xi_-1.3614_qNH_1.005_qOH_2.367.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=21 xi=-1.36138872 q_nh=1.00514510 q_oh=2.36653382
+C   1.6107821851  0.1195046761 -0.1086348302
+O   0.2951574865  0.2851759893 -0.6473925243
+C  -0.6421380484 -0.1046809377  0.2368248117
+O  -0.3907514182 -0.5390099085  1.3430996739
+N  -1.9156930432  0.0410165893 -0.2061350280
+H   1.7049232401  0.6805344016  0.8240090627
+H   2.3035809180  0.4914226167 -0.8620366428
+H   1.7950137895 -0.9360634526  0.1064834154
+H  -2.1863449382  0.2941529970 -1.1411951624
+H  -2.5745301712 -0.3320529712  0.4549772240

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0022_xi_-1.3488_qNH_1.005_qOH_2.354.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=22 xi=-1.34875627 q_nh=1.00517763 q_oh=2.35393390
+C   1.6108899167  0.1192651693 -0.1075937405
+O   0.2969561702  0.2853808627 -0.6511488882
+C  -0.6413602676 -0.1042766129  0.2314693765
+O  -0.3914763297 -0.5376712138  1.3386260474
+N  -1.9159033083  0.0406109486 -0.2078821812
+H   1.7017151904  0.6805081044  0.8252459263
+H   2.3065245771  0.4902912462 -0.8586756499
+H   1.7930858508 -0.9363420674  0.1090326773
+H  -2.1942585690  0.2957443197 -1.1401936569
+H  -2.5661732305 -0.3335107568  0.4611200893

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0023_xi_-1.3360_qNH_1.005_qOH_2.341.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=23 xi=-1.33604246 q_nh=1.00520850 q_oh=2.34125096
+C   1.6109707524  0.1188714612 -0.1066079707
+O   0.2985939884  0.2898351736 -0.6532386824
+C  -0.6407705955 -0.0997476256  0.2276964959
+O  -0.3922807010 -0.5350981167  1.3345764208
+N  -1.9161288086  0.0388691002 -0.2102707369
+H   1.7007075328  0.6778646262  0.8276825068
+H   2.3095712049  0.4891903332 -0.8551382498
+H   1.7888999844 -0.9377208760  0.1087350123
+H  -2.2018216698  0.2927474089 -1.1407626607
+H  -2.5577416879 -0.3348114850  0.4673278646

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0024_xi_-1.3234_qNH_1.005_qOH_2.329.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=24 xi=-1.32344017 q_nh=1.00523885 q_oh=2.32867902
+C   1.6110777094  0.1186765325 -0.1055254077
+O   0.3003762097  0.2920904550 -0.6562180639
+C  -0.6400329324 -0.0979875713  0.2227862500
+O  -0.3929615048 -0.5337862246  1.3299895097
+N  -1.9162832204  0.0369540843 -0.2126812187
+H   1.6983151097  0.6764529617  0.8297252027
+H   2.3126155680  0.4886043963 -0.8513516719
+H   1.7861333196 -0.9384323341  0.1096198829
+H  -2.2097482564  0.2914376315 -1.1406403300
+H  -2.5494920023 -0.3340099314  0.4742958469

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0025_xi_-1.3109_qNH_1.005_qOH_2.316.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=25 xi=-1.31085907 q_nh=1.00526844 q_oh=2.31612752
+C   1.6111714330  0.1184204793 -0.1044599109
+O   0.3021514532  0.2947652214 -0.6590420091
+C  -0.6393125940 -0.0956650879  0.2180835582
+O  -0.3936192204 -0.5317216072  1.3256797103
+N  -1.9163860602  0.0330991597 -0.2157741614
+H   1.6962135946  0.6749680643  0.8317216780
+H   2.3157337111  0.4877167099 -0.8475956221
+H   1.7830214146 -0.9392652146  0.1104216300
+H  -2.2177951980  0.2912544762 -1.1402191869
+H  -2.5411785340 -0.3335722010  0.4811843138

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0026_xi_-1.2982_qNH_1.005_qOH_2.304.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=26 xi=-1.29824055 q_nh=1.00536867 q_oh=2.30360922
+C   1.6112993275  0.1185114508 -0.1032278858
+O   0.3041680560  0.2930063799 -0.6636604463
+C  -0.6383276322 -0.0984092761  0.2113286340
+O  -0.3940925515 -0.5315106610  1.3206002108
+N  -1.9163786845  0.0272209605 -0.2195496423
+H   1.6914988826  0.6762081267  0.8326955494
+H   2.3188578945  0.4874002620 -0.8435625338
+H   1.7825518358 -0.9388063144  0.1139212602
+H  -2.2264827567  0.2964579236 -1.1380545745
+H  -2.5330943715 -0.3300788519  0.4895094282

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0027_xi_-1.2859_qNH_1.005_qOH_2.291.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=27 xi=-1.28590990 q_nh=1.00533806 q_oh=2.29124796
+C   1.6114094103  0.1183309966 -0.1021035461
+O   0.3061011622  0.2934106349 -0.6674174121
+C  -0.6374637286 -0.0983317827  0.2056855564
+O  -0.3946394328 -0.5295095575  1.3162140749
+N  -1.9163509591  0.0215418625 -0.2232082088
+H   1.6882081967  0.6763959156  0.8338839177
+H   2.3220899624  0.4862207752 -0.8397868868
+H   1.7805862066 -0.9390344006  0.1164297311
+H  -2.2352279310  0.3004112004 -1.1358047789
+H  -2.5247128868 -0.3294356444  0.4961075526

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0028_xi_-1.2736_qNH_1.005_qOH_2.279.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=28 xi=-1.27360946 q_nh=1.00536280 q_oh=2.27897226
+C   1.6115312779  0.1180430516 -0.1010159921
+O   0.3080626848  0.2942534790 -0.6710367250
+C  -0.6366086647 -0.0975695456  0.2002476686
+O  -0.3951979041 -0.5268471316  1.3120228399
+N  -1.9163968746  0.0178697123 -0.2260963965
+H   1.6852751235  0.6764377393  0.8350184414
+H   2.3254419033  0.4844925780 -0.8361362491
+H   1.7782461899 -0.9394284204  0.1188873703
+H  -2.2442147285  0.3036766242 -1.1333959820
+H  -2.5161390074 -0.3309280868  0.5015050246

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0029_xi_-1.2613_qNH_1.005_qOH_2.267.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=29 xi=-1.26128208 q_nh=1.00542168 q_oh=2.26670376
+C   1.6116609927  0.1177106429 -0.0999391650
+O   0.3100374056  0.2959829512 -0.6743515657
+C  -0.6357788399 -0.0958191590  0.1951170210
+O  -0.3957544718 -0.5236519630  1.3079572925
+N  -1.9164294358  0.0140183818 -0.2290757111
+H   1.6828291143  0.6760524752  0.8363244694
+H   2.3289269136  0.4824420439 -0.8324828407
+H   1.7753859147 -0.9400287408  0.1209195464
+H  -2.2534139314  0.3063236554 -1.1309941232
+H  -2.5074636619 -0.3330302876  0.5065250764

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0030_xi_-1.2488_qNH_1.006_qOH_2.254.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=30 xi=-1.24881935 q_nh=1.00560669 q_oh=2.25442604
+C   1.6118100432  0.1172975135 -0.0988864962
+O   0.3120926491  0.2972990878 -0.6778964504
+C  -0.6349382253 -0.0937571058  0.1900076907
+O  -0.3963029240 -0.5196187147  1.3041194954
+N  -1.9164104728  0.0094015755 -0.2323585119
+H   1.6803530182  0.6762532171  0.8372060689
+H   2.3325876076  0.4796120930 -0.8290143439
+H   1.7724548654 -0.9405549194  0.1236906638
+H  -2.2630346783  0.3111650205 -1.1276277219
+H  -2.4986118831 -0.3370977674  0.5107596055

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0031_xi_-1.2366_qNH_1.005_qOH_2.242.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=31 xi=-1.23664742 q_nh=1.00548607 q_oh=2.24213349
+C   1.6119869180  0.1173108422 -0.0976696060
+O   0.3142635432  0.2982880746 -0.6816695688
+C  -0.6339555692 -0.0936035566  0.1839838788
+O  -0.3966987447 -0.5180914590  1.2991365213
+N  -1.9161671252  0.0018595505 -0.2368211394
+H   1.6769780395  0.6761915142  0.8387210881
+H   2.3363379203  0.4784231750 -0.8246807034
+H   1.7704020393 -0.9406666763  0.1259139054
+H  -2.2730921027  0.3143642724 -1.1242832124
+H  -2.4900549186 -0.3340757370  0.5173688364

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0032_xi_-1.2244_qNH_1.006_qOH_2.230.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=32 xi=-1.22438306 q_nh=1.00553211 q_oh=2.22991517
+C   1.6159174968  0.1119543810 -0.0915951805
+O   0.3204543296  0.2960735103 -0.6804519470
+C  -0.6294577060 -0.0966185268  0.1824079164
+O  -0.3940966209 -0.5212826096  1.2981236613
+N  -1.9122892564 -0.0066725542 -0.2366506937
+H   1.6779138746  0.6695754320  0.8457497658
+H   2.3443379294  0.4718894391 -0.8149429185
+H   1.7708703744 -0.9465859343  0.1317601516
+H  -2.2793708915  0.3171316940 -1.1159074984
+H  -2.4779970490 -0.3372220940  0.5261117328

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0033_xi_-1.2006_qNH_1.007_qOH_2.207.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=33 xi=-1.20063622 q_nh=1.00683279 q_oh=2.20746901
+C   1.6116372223  0.1154464699 -0.0951106992
+O   0.3175906449  0.3018870878 -0.6863724382
+C  -0.6341996716 -0.0884341683  0.1743342171
+O  -0.4033917060 -0.5139251230  1.2912017516
+N  -1.9168927590 -0.0030548164 -0.2439463839
+H   1.6733739494  0.6734073883  0.8420569102
+H   2.3412926422  0.4737946598 -0.8178818699
+H   1.7645404727 -0.9433496364  0.1284653039
+H  -2.2862971343  0.3240551299 -1.1214317583
+H  -2.4676536606 -0.3398269916  0.5286849668

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0034_xi_-1.1774_qNH_1.008_qOH_2.186.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=34 xi=-1.17741717 q_nh=1.00813745 q_oh=2.18555462
+C   1.6109818116  0.1149900921 -0.0940996371
+O   0.3183615075  0.3023333690 -0.6882115165
+C  -0.6351852929 -0.0867168663  0.1699732737
+O  -0.4088118744 -0.5127897287  1.2880444278
+N  -1.9180598919 -0.0006136576 -0.2454432110
+H   1.6715000177  0.6733041426  0.8429451942
+H   2.3417268090  0.4726075161 -0.8160115033
+H   1.7629403355 -0.9439031214  0.1296808611
+H  -2.2893898459  0.3247548099 -1.1231954856
+H  -2.4540635762 -0.3439665556  0.5363175968

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0035_xi_-1.1547_qNH_1.009_qOH_2.164.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=35 xi=-1.15468799 q_nh=1.00944386 q_oh=2.16413185
+C   1.6103344126  0.1146166829 -0.0930687160
+O   0.3191709461  0.3012910370 -0.6905709457
+C  -0.6360649010 -0.0867919489  0.1650264967
+O  -0.4140684492 -0.5121793848  1.2847565667
+N  -1.9192530303  0.0022364663 -0.2466350399
+H   1.6688252696  0.6740512241  0.8434452077
+H   2.3420804815  0.4716610409 -0.8141289706
+H   1.7622006517 -0.9440744880  0.1317488530
+H  -2.2925220420  0.3268344601 -1.1242860486
+H  -2.4407033390 -0.3476450897  0.5437125966

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0036_xi_-1.1324_qNH_1.011_qOH_2.143.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=36 xi=-1.13237739 q_nh=1.01075672 q_oh=2.14313411
+C   1.6096856608  0.1143952055 -0.0919875896
+O   0.3199595602  0.3002538121 -0.6928617142
+C  -0.6368829398 -0.0877760239  0.1598236224
+O  -0.4191347180 -0.5127379788  1.2810739038
+N  -1.9203708413  0.0040614179 -0.2481090028
+H   1.6658622868  0.6744514725  0.8443060338
+H   2.3423361760  0.4716896151 -0.8118828934
+H   1.7618303458 -0.9441690215  0.1332603446
+H  -2.2955548123  0.3277150207 -1.1257323325
+H  -2.4277307183 -0.3478835197  0.5521096279

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0037_xi_-1.1104_qNH_1.012_qOH_2.123.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=37 xi=-1.11043541 q_nh=1.01207370 q_oh=2.12250911
+C   1.6090231669  0.1145164852 -0.0907905264
+O   0.3206390885  0.3012101442 -0.6943020702
+C  -0.6376639994 -0.0891533445  0.1545406055
+O  -0.4239098557 -0.5166651694  1.2761197781
+N  -1.9215402481  0.0075009456 -0.2488665373
+H   1.6630120598  0.6725858752  0.8468277457
+H   2.3424480267  0.4741081431 -0.8086278076
+H   1.7614827828 -0.9445366616  0.1319540783
+H  -2.2981611991  0.3206319117 -1.1301280258
+H  -2.4153298224 -0.3401983295  0.5632727595

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0038_xi_-1.0889_qNH_1.013_qOH_2.102.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=38 xi=-1.08892317 q_nh=1.01338960 q_oh=2.10231277
+C   1.6083656984  0.1140461374 -0.0898317866
+O   0.3211602412  0.3051447514 -0.6945073373
+C  -0.6387183877 -0.0847849368  0.1516221930
+O  -0.4288164953 -0.5153454693  1.2732948887
+N  -1.9224505840  0.0060477966 -0.2514043973
+H   1.6627986372  0.6700822147  0.8489795248
+H   2.3427393601  0.4737201243 -0.8065332476
+H   1.7584186577 -0.9458934853  0.1303388886
+H  -2.3008598502  0.3170927824 -1.1330833921
+H  -2.4026372773 -0.3401099153  0.5711246658

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0039_xi_-1.0678_qNH_1.015_qOH_2.082.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=39 xi=-1.06777364 q_nh=1.01470696 q_oh=2.08248060
+C   1.6077292155  0.1135528744 -0.0888880709
+O   0.3218494951  0.3052570534 -0.6962182919
+C  -0.6396161275 -0.0832519238  0.1476400226
+O  -0.4336226356 -0.5132535705  1.2707890524
+N  -1.9233870865  0.0050233220 -0.2536475247
+H   1.6610260506  0.6703981384  0.8495211223
+H   2.3430121285  0.4723537992 -0.8049699982
+H   1.7568618450 -0.9463791522  0.1319676918
+H  -2.3039757523  0.3202641648 -1.1333440537
+H  -2.3898771328 -0.3439647057  0.5771500503

orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0040_xi_-1.0470_qNH_1.016_qOH_2.063.xyz

@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 frame_id=40 xi=-1.04695696 q_nh=1.01603296 q_oh=2.06298991
+C   1.6070941657  0.1130362495 -0.0879701197
+O   0.3224856978  0.3063882098 -0.6974991776
+C  -0.6405424849 -0.0808226320  0.1440573147
+O  -0.4382911534 -0.5114508550  1.2681896171
+N  -1.9243320662  0.0043720559 -0.2556571322
+H   1.6597101982  0.6698982000  0.8504810282
+H   2.3432930019  0.4713004483 -0.8032530597
+H   1.7548678057 -0.9471303647  0.1326976746
+H  -2.3069931156  0.3212183376 -1.1343297951
+H  -2.3772920491 -0.3468096494  0.5832836496