diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/README.md b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/README.md new file mode 100644 index 0000000000000000000000000000000000000000..817512695663da4a8c61f33c9551f9c1a16aa705 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/README.md @@ -0,0 +1,23 @@ +# ORCA wB97X-D3/6-31G(d) Glycine Proton-Transfer DFT-Relaxed Scan + +This folder contains 579 ORCA analytical Hessian calculations and matching EnGrad calculations for a 2D glycine intramolecular proton-transfer scan. + +- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961` +- Formula: `C2H5NO2` +- Method: wB97X-D3 +- Basis: 6-31G(d) +- ORCA version: 6.1.1 +- Geometry source: constrained DFT optimizations initialized from the GFN2-xTB constrained-relaxed scan. +- DFT optimization route: `! wB97X-D3 6-31G(d) TightSCF Opt` +- ORCA Freq route: `! wB97X-D3 6-31G(d) TightSCF Freq` +- ORCA EnGrad route: `! wB97X-D3 6-31G(d) TightSCF EnGrad` +- Grid coordinates: `s = q_nh - q_oh`, `sigma = q_nh + q_oh` (Angstrom) +- Bond constraints during DFT optimization: fixed `q_nh = d(N4,H9)`, `q_oh = d(O3,H9)` at each grid node. +- Geometry files: `xyz/*.xyz` in Angstrom +- Targets: `h5/glycine_pt_dft_relaxed.h5` +- Diagnostics: `diagnostics/orca_energies.csv` and `.parquet` +- Raw ORCA files: `raw/orca_outputs.tar.gz` containing Freq and EnGrad `.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`. + +Scan descriptors are stored as `s`, `sigma`, `q_nh_angstrom`, `q_oh_angstrom`, plus target grid indices `i_s`, `i_sigma`. The original xTB-relaxed bond lengths are retained as `q_nh_xtb_angstrom` and `q_oh_xtb_angstrom`. diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/metadata.json b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/metadata.json new file mode 100644 index 0000000000000000000000000000000000000000..f7c9ea1206e8b10045a292f2ff4a8b6e753962d6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/metadata.json @@ -0,0 +1,63 @@ +{ + "description": "GFN2-xTB constrained-relaxed 2D glycine proton-transfer scan in (s, sigma)", + "xtb_method": "GFN2-xTB", + "n_atom": 4, + "o_atom": 3, + "h_atom": 9, + "charge": 0, + "multiplicity": 1, + "orca_freq_route": "! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 Freq", + "orca_engrad_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad", + "fmax": 0.1, + "max_steps": 300, + "s_range": [ + -2.16, + 1.8 + ], + "n_s": 34, + "sigma_range": [ + 2.4, + 4.1 + ], + "n_sigma": 25, + "q_bounds": [ + 0.85, + 2.75 + ], + "energy_ceiling_kcal": null, + "n_nodes_written": 579, + "n_skipped_q_bounds": 271, + "n_skipped_placement": 0, + "references": [ + { + "label": "reactant", + "q_nh": 1.005210762796859, + "q_oh": 2.5250472712227414, + "s": -1.5198365084258825, + "sigma": 3.5302580340196004, + "energy_ev": -487.1356265076903, + "converged": true + }, + { + "label": "ts", + "q_nh": 2.2682526586060874, + "q_oh": 0.9672372245950958, + "s": 1.3010154340109916, + "sigma": 3.235489883201183, + "energy_ev": -486.56487517562977, + "converged": true + }, + { + "label": "product", + "q_nh": 2.2689818947481313, + "q_oh": 0.9658311220383046, + "s": 1.3031507727098268, + "sigma": 3.2348130167864357, + "energy_ev": -486.5660247818939, + "converged": true + } + ], + "ts_xyz": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/reference_ts.xyz", + "reactant_xyz": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/reference_reactant.xyz", + "product_xyz": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/reference_product.xyz" +} \ No newline at end of file diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/orca_energies.csv b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/orca_energies.csv new file mode 100644 index 0000000000000000000000000000000000000000..c5213e99f5be673575a727f8a4107af6b20f39a0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/orca_energies.csv @@ -0,0 +1,580 @@ +grid_id,i_s,i_sigma,s,sigma,q_nh_target,q_oh_target,q_nh_xtb,q_oh_xtb,q_nh,q_oh,xtb_energy_ev,xtb_converged,xyz_path,orca_terminated_normally,orca_scf_converged,orca_energy_hartree,orca_energy_relative_hartree,orca_energy_relative_kcalmol +0,3,16,-1.8000000000000005,3.533333333333333,0.8666666666666665,2.666666666666667,0.8666666447293124,2.666666666666667,0.8666666533923711,2.666666730685682,-486.5125849604728,True,grid_0000_s_-1.800_sig_3.533_dft_opt.xyz,True,True,-284.331875922356,0.02514605982401008,15.779390774923815 +1,3,17,-1.8000000000000005,3.604166666666666,0.9020833333333328,2.7020833333333334,0.9020833246891882,2.702083333333334,0.9020833206902271,2.7020833406072255,-486.79128630168105,True,grid_0001_s_-1.800_sig_3.604_dft_opt.xyz,True,True,-284.342800416297,0.014221565883019593,8.924167327607352 +2,3,18,-1.8000000000000005,3.675,0.9374999999999998,2.7375,0.937499986994886,2.7375,0.9374999549705654,2.7374999859725917,-486.9555996804505,True,grid_0002_s_-1.800_sig_3.675_dft_opt.xyz,True,True,-284.349441745587,0.007580236593014433,4.756670277756352 +3,4,14,-1.6800000000000002,3.3916666666666666,0.8558333333333332,2.5358333333333336,0.8558333201224664,2.5358333333333336,0.8558332652137741,2.5358333670393907,-486.4339300696597,True,grid_0003_s_-1.680_sig_3.392_dft_opt.xyz,True,True,-284.329434775866,0.027587206314024115,17.311233324983505 +4,4,15,-1.6800000000000002,3.4624999999999995,0.8912499999999997,2.57125,0.8912499823722777,2.57125,0.8912499897594506,2.5712500249663357,-486.7665555306407,True,grid_0004_s_-1.680_sig_3.462_dft_opt.xyz,True,True,-284.342158544497,0.014863437683004577,9.326947963231865 +5,4,16,-1.6800000000000002,3.533333333333333,0.9266666666666664,2.6066666666666665,0.9266666613960376,2.6066666666666665,0.9266666802874418,2.6066666681790176,-486.96976669870526,True,grid_0005_s_-1.680_sig_3.533_dft_opt.xyz,True,True,-284.350283305726,0.006738676454006054,4.228583317534735 +6,4,17,-1.6800000000000002,3.604166666666666,0.962083333333333,2.642083333333333,0.9620833256629304,2.6420833333333333,0.9620833466000386,2.6420833642789128,-487.0763868002298,True,grid_0006_s_-1.680_sig_3.604_dft_opt.xyz,True,True,-284.354698256163,0.0023237260170390073,1.4581600908188896 +7,4,18,-1.6800000000000002,3.675,0.9974999999999998,2.6775,0.997499989477411,2.6775000000000007,0.9974999814987741,2.6774999611343433,-487.1082258892473,True,grid_0007_s_-1.680_sig_3.675_dft_opt.xyz,True,True,-284.356129585831,0.000892396349001956,0.559987163618048 +8,4,19,-1.6800000000000002,3.7458333333333327,1.0329166666666665,2.712916666666666,1.0329166575640163,2.712916666666666,1.0329166719998464,2.7129166547331867,-487.0834567293607,True,grid_0008_s_-1.680_sig_3.746_dft_opt.xyz,True,True,-284.35516575232,0.0018562298600386384,1.1648018232130677 +9,4,20,-1.6800000000000002,3.8166666666666655,1.0683333333333331,2.748333333333333,1.0683333191746622,2.748333333333333,1.0683333365824432,2.7483333223125626,-487.0134179673038,True,grid_0009_s_-1.680_sig_3.817_dft_opt.xyz,True,True,-284.352286835592,0.004735146588018324,2.971349345059061 +10,5,13,-1.56,3.320833333333333,0.8804166666666664,2.4404166666666667,0.8804166642150031,2.4404166666666662,0.8804166833439013,2.4404166781314736,-486.67721388394006,True,grid_0010_s_-1.560_sig_3.321_dft_opt.xyz,True,True,-284.338880477688,0.018141504492007243,11.383965942492832 +11,5,14,-1.56,3.3916666666666666,0.9158333333333332,2.475833333333333,0.9158333284134332,2.475833333333333,0.9158333296227689,2.4758333564226502,-486.9239364948904,True,grid_0011_s_-1.560_sig_3.392_dft_opt.xyz,True,True,-284.34866440919,0.008357572990007611,5.244456231403646 +12,5,15,-1.56,3.4624999999999995,0.9512499999999996,2.5112499999999995,0.9512499907973476,2.5112499999999995,0.9512499891151693,2.511250036291789,-487.06540254840553,True,grid_0012_s_-1.560_sig_3.462_dft_opt.xyz,True,True,-284.354453002996,0.002568979183990905,1.6120587766251846 +13,5,16,-1.56,3.533333333333333,0.9866666666666666,2.546666666666667,0.9866666776504726,2.5466666666666664,0.9866666446893321,2.5466667598114006,-487.13067697116975,True,grid_0013_s_-1.560_sig_3.533_dft_opt.xyz,True,True,-284.35702198218,0.0,0.0 +14,5,17,-1.56,3.604166666666666,1.022083333333333,2.5820833333333333,1.0220833419944184,2.5820833333333333,1.0220833487197458,2.582083381617018,-487.1272979643993,True,grid_0014_s_-1.560_sig_3.604_dft_opt.xyz,True,True,-284.357003102563,1.887961701640961e-05,0.011847138544479949 +15,5,18,-1.56,3.675,1.0575,2.6175,1.0575000148736249,2.6174999999999997,1.0574999871962125,2.617500029486618,-487.0752417033663,True,grid_0015_s_-1.560_sig_3.675_dft_opt.xyz,True,True,-284.354908554435,0.0021134277450300942,1.326195932754198 +16,5,19,-1.56,3.7458333333333327,1.0929166666666663,2.652916666666666,1.0929166432238966,2.6529166666666666,1.0929166548462659,2.6529167112271668,-486.9859362514133,True,grid_0016_s_-1.560_sig_3.746_dft_opt.xyz,True,True,-284.351160019564,0.005861962615995253,3.6784370781407354 +17,5,20,-1.56,3.8166666666666655,1.1283333333333332,2.688333333333333,1.1283333156448834,2.688333333333333,1.1283333294127638,2.688333328974335,-486.8683952215575,True,grid_0017_s_-1.560_sig_3.817_dft_opt.xyz,True,True,-284.346103545547,0.010918436633005513,6.851422429168574 +18,5,21,-1.56,3.8874999999999993,1.1637499999999996,2.72375,1.1637499910486968,2.72375,1.1637500136533125,2.723749974709548,-486.72974196944784,True,grid_0018_s_-1.560_sig_3.887_dft_opt.xyz,True,True,-284.340021095483,0.01700088669701927,10.668217469852914 +19,6,11,-1.4400000000000002,3.1791666666666663,0.869583333333333,2.3095833333333333,0.8695833272246521,2.3095833333333333,0.8695833303524011,2.3095833359771216,-486.5321456145524,True,grid_0019_s_-1.440_sig_3.179_dft_opt.xyz,True,True,-284.332907336966,0.024114645214012853,15.132168335463458 +20,6,12,-1.4400000000000002,3.25,0.905,2.345,0.9049999981363998,2.345,0.9050000233513897,2.344999950142672,-486.8277153822143,True,grid_0020_s_-1.440_sig_3.250_dft_opt.xyz,True,True,-284.344556325678,0.01246565650200182,7.822317555422425 +21,6,13,-1.4400000000000002,3.320833333333333,0.9404166666666663,2.380416666666666,0.9404166616103932,2.380416666666666,0.9404166900505546,2.3804166173870507,-487.0085224121404,True,grid_0021_s_-1.440_sig_3.321_dft_opt.xyz,True,True,-284.351898476171,0.005123506008999357,3.215048561066319 +22,6,14,-1.4400000000000002,3.3916666666666666,0.9758333333333332,2.415833333333333,0.9758333223006572,2.415833333333333,0.975833314278743,2.415833321749231,-487.1000570499793,True,grid_0022_s_-1.440_sig_3.392_dft_opt.xyz,True,True,-284.355763251316,0.001258730864037716,0.7898655424792986 +23,6,15,-1.4400000000000002,3.4624999999999995,1.0112499999999995,2.45125,1.0112499970716824,2.4512499999999995,1.0112499565101825,2.4512500302337124,-487.1223219939628,True,grid_0023_s_-1.440_sig_3.462_dft_opt.xyz,True,True,-284.356827472887,0.00019450929301001452,0.12205642415709962 +24,6,16,-1.4400000000000002,3.533333333333333,1.0466666666666664,2.486666666666667,1.0466666609326538,2.486666666666667,1.0466666833586402,2.486666664669767,-487.0910300534021,True,grid_0024_s_-1.440_sig_3.533_dft_opt.xyz,True,True,-284.355638282199,0.0013836999810337147,0.8682848473595878 +25,6,17,-1.4400000000000002,3.604166666666666,1.0820833333333328,2.522083333333333,1.082083348263588,2.522083333333333,1.082083326235636,2.5220833803620257,-487.0233541489175,True,grid_0025_s_-1.440_sig_3.604_dft_opt.xyz,True,True,-284.352646315414,0.00437566676600909,2.7457723510137497 +26,6,18,-1.4400000000000002,3.675,1.1174999999999995,2.5575,1.1174999941555193,2.557500000000001,1.1174999633927774,2.557500015886684,-486.91552839968233,True,grid_0026_s_-1.440_sig_3.675_dft_opt.xyz,True,True,-284.348220594797,0.00880138738301639,5.522953967742219 +27,6,19,-1.4400000000000002,3.7458333333333327,1.152916666666666,2.5929166666666665,1.152916648510994,2.5929166666666665,1.1529166108688949,2.5929167071671593,-486.7879176210527,True,grid_0027_s_-1.440_sig_3.746_dft_opt.xyz,True,True,-284.342672092934,0.014349889246034309,9.004691453642724 +28,6,20,-1.4400000000000002,3.8166666666666655,1.188333333333333,2.6283333333333334,1.1883333246644512,2.628333333333334,1.1883333223969803,2.6283332804776403,-486.6426735936483,True,grid_0028_s_-1.440_sig_3.817_dft_opt.xyz,True,True,-284.33623560819,0.02078637399000627,13.043646610147736 +29,6,21,-1.4400000000000002,3.8874999999999993,1.2237499999999994,2.66375,1.2237500061380835,2.66375,1.2237500197963886,2.6637500471811486,-486.4885749415295,True,grid_0029_s_-1.440_sig_3.887_dft_opt.xyz,True,True,-284.330409581566,0.026612400613998943,16.699533512846997 +30,6,22,-1.4400000000000002,3.958333333333333,1.2591666666666663,2.6991666666666667,1.2591666919151716,2.6991666666666667,1.2591667261584958,2.6991666697775196,-486.3214974082527,True,grid_0030_s_-1.440_sig_3.958_dft_opt.xyz,True,True,-284.323054465233,0.03396751694702971,21.31493869466005 +31,6,23,-1.4400000000000002,4.029166666666666,1.2945833333333328,2.734583333333333,1.294583356259566,2.734583333333333,1.2945833835027443,2.734583346516254,-486.1484490723468,True,grid_0031_s_-1.440_sig_4.029_dft_opt.xyz,True,True,-284.315371519752,0.04165046242803783,26.136059772702925 +32,7,9,-1.3200000000000005,3.0375,0.8587499999999997,2.17875,0.858750000146255,2.17875,0.8587499917424878,2.1787499547355997,-486.3209061673832,True,grid_0032_s_-1.320_sig_3.037_dft_opt.xyz,True,True,-284.324088512926,0.03293346925403284,20.666063970671424 +33,7,10,-1.3200000000000005,3.108333333333333,0.8941666666666663,2.2141666666666664,0.894166670151659,2.2141666666666664,0.8941667162602307,2.2141666297079876,-486.6719622450895,True,grid_0033_s_-1.320_sig_3.108_dft_opt.xyz,True,True,-284.337842007063,0.019179975117026515,12.035616098228655 +34,7,11,-1.3200000000000005,3.1791666666666663,0.929583333333333,2.2495833333333333,0.9295833329037974,2.2495833333333333,0.9295833728770012,2.2495833227788453,-486.8974194668469,True,grid_0034_s_-1.320_sig_3.179_dft_opt.xyz,True,True,-284.34694317357,0.010078808609989665,6.324547890037259 +35,7,12,-1.3200000000000005,3.25,0.965,2.285,0.9649999991214572,2.285,0.964999988664317,2.2849999854459297,-487.0257696396706,True,grid_0035_s_-1.320_sig_3.250_dft_opt.xyz,True,True,-284.352280394459,0.004741587721014184,2.975391217037664 +36,7,13,-1.3200000000000005,3.320833333333333,1.0004166666666665,2.3204166666666666,1.0004166625034665,2.3204166666666666,1.0004166821106184,2.320416670176509,-487.0775049630952,True,grid_0036_s_-1.320_sig_3.321_dft_opt.xyz,True,True,-284.354579136742,0.002442845437997221,1.5329086560150793 +37,7,14,-1.3200000000000005,3.3916666666666666,1.0358333333333332,2.355833333333333,1.0358333313755863,2.355833333333333,1.0358333210981063,2.3558333456447094,-487.0709821902844,True,grid_0037_s_-1.320_sig_3.392_dft_opt.xyz,True,True,-284.354430766567,0.0025912156129948016,1.6260123464944614 +38,7,15,-1.3200000000000005,3.4624999999999995,1.0712499999999996,2.39125,1.0712499940027038,2.39125,1.0712499860283207,2.391249955190454,-487.0182458910409,True,grid_0038_s_-1.320_sig_3.462_dft_opt.xyz,True,True,-284.35231663287,0.004705349310029305,2.95265127081966 +39,7,16,-1.3200000000000005,3.533333333333333,1.1066666666666665,2.4266666666666667,1.1066666533943228,2.4266666666666663,1.106666633546759,2.426666591723075,-486.9305042300269,True,grid_0039_s_-1.320_sig_3.533_dft_opt.xyz,True,True,-284.348632838967,0.008389143213037187,5.26426684545299 +40,7,17,-1.3200000000000005,3.604166666666666,1.142083333333333,2.462083333333333,1.1420833296580664,2.4620833333333336,1.1420833694333734,2.462083355511611,-486.8161080162552,True,grid_0040_s_-1.320_sig_3.604_dft_opt.xyz,True,True,-284.343704068285,0.013317913895036781,8.357117143892182 +41,7,18,-1.3200000000000005,3.675,1.1774999999999998,2.4975,1.1774999932338115,2.4975,1.1774999949241105,2.497500001443276,-486.681673421194,True,grid_0041_s_-1.320_sig_3.675_dft_opt.xyz,True,True,-284.337803828514,0.019218153666031412,12.059573499435208 +42,7,19,-1.3200000000000005,3.7458333333333327,1.2129166666666662,2.5329166666666665,1.212916655194716,2.5329166666666665,1.2129166511621972,2.532916687898711,-486.53244059413225,True,grid_0042_s_-1.320_sig_3.746_dft_opt.xyz,True,True,-284.332865366824,0.024156615355991562,15.15850499718287 +43,7,20,-1.3200000000000005,3.8166666666666655,1.248333333333333,2.5683333333333334,1.2483333271197266,2.5683333333333334,1.2483332974920405,2.5683333697300244,-486.3734576023733,True,grid_0043_s_-1.320_sig_3.817_dft_opt.xyz,True,True,-284.325887598859,0.031134383320988945,19.537120503032725 +44,7,21,-1.3200000000000005,3.8874999999999993,1.2837499999999995,2.60375,1.2837499828475931,2.60375,1.2837499947765045,2.603750032954831,-486.2062645523315,True,grid_0044_s_-1.320_sig_3.887_dft_opt.xyz,True,True,-284.318517726404,0.03850425577599026,24.161785291182728 +45,7,22,-1.3200000000000005,3.958333333333333,1.3191666666666664,2.6391666666666667,1.319166658839939,2.639166666666666,1.319166653213627,2.6391666894727823,-486.03439748828674,True,grid_0045_s_-1.320_sig_3.958_dft_opt.xyz,True,True,-284.310883155044,0.046138827136019245,28.952551150011722 +46,7,23,-1.3200000000000005,4.029166666666666,1.3545833333333328,2.674583333333333,1.3545833190319876,2.6745833333333326,1.354583330892661,2.674583328700743,-485.85997338176657,True,grid_0046_s_-1.320_sig_4.029_dft_opt.xyz,True,True,-284.303089333871,0.0539326483090008,33.84324777521123 +47,7,24,-1.3200000000000005,4.1,1.3899999999999997,2.71,1.3900000069806953,2.7099999999999995,1.3900000244278137,2.7099999867277624,-485.6875258277075,True,grid_0047_s_-1.320_sig_4.100_dft_opt.xyz,True,True,-284.295215300837,0.06180668134300049,38.784278103131854 +48,8,8,-1.2000000000000002,2.9666666666666663,0.8833333333333331,2.083333333333333,0.8833333332370523,2.083333333333333,0.8833333357929508,2.0833333163085057,-486.4535831514058,True,grid_0048_s_-1.200_sig_2.967_dft_opt.xyz,True,True,-284.329199593995,0.027822388185029467,17.45881217716725 +49,8,9,-1.2000000000000002,3.0375,0.9187499999999996,2.11875,0.9187500001686284,2.1187499999999995,0.9187500236315626,2.11874994868029,-486.7298811193584,True,grid_0049_s_-1.200_sig_3.037_dft_opt.xyz,True,True,-284.340395262251,0.01662671992903597,10.433424278063827 +50,8,10,-1.2000000000000002,3.108333333333333,0.9541666666666664,2.154166666666667,0.9541666663552594,2.1541666666666663,0.9541666799180384,2.1541666720825083,-486.8996484096968,True,grid_0050_s_-1.200_sig_3.108_dft_opt.xyz,True,True,-284.347515801674,0.009506180506036799,5.965218329692045 +51,8,11,-1.2000000000000002,3.1791666666666663,0.989583333333333,2.189583333333333,0.9895833373415313,2.189583333333333,0.9895833643450493,2.189583341111791,-486.98532039239154,True,grid_0051_s_-1.200_sig_3.179_dft_opt.xyz,True,True,-284.351349916953,0.005672065227031453,3.5592746674661053 +52,8,12,-1.2000000000000002,3.25,1.025,2.225,1.0250000042583498,2.225,1.025000001664755,2.225000015629167,-487.0064600951808,True,grid_0052_s_-1.200_sig_3.250_dft_opt.xyz,True,True,-284.352527757993,0.004494224186998963,2.8201682559053824 +53,8,13,-1.2000000000000002,3.320833333333333,1.0604166666666663,2.2604166666666665,1.0604166673806177,2.260416666666667,1.0604166997324567,2.26041670008453,-486.9769811847986,True,grid_0053_s_-1.200_sig_3.321_dft_opt.xyz,True,True,-284.351584183109,0.005437799070989513,3.4122704350974433 +54,8,14,-1.2000000000000002,3.3916666666666666,1.0958333333333332,2.2958333333333334,1.0958333315478912,2.2958333333333334,1.0958333106540858,2.295833379184212,-486.9084289718608,True,grid_0054_s_-1.200_sig_3.392_dft_opt.xyz,True,True,-284.348928788378,0.008093193802039877,5.078555786208784 +55,8,15,-1.2000000000000002,3.4624999999999995,1.1312499999999996,2.33125,1.131249993315213,2.3312500000000003,1.131249985847989,2.331249976232521,-486.8099069444902,True,grid_0055_s_-1.200_sig_3.462_dft_opt.xyz,True,True,-284.344921957035,0.012100025145002746,7.592880414890959 +56,8,16,-1.2000000000000002,3.533333333333333,1.1666666666666663,2.3666666666666667,1.1666666620456558,2.3666666666666663,1.1666666542973343,2.3666666503553677,-486.6895484014682,True,grid_0056_s_-1.200_sig_3.533_dft_opt.xyz,True,True,-284.339851977748,0.017170004431989128,10.774340450778594 +57,8,17,-1.2000000000000002,3.604166666666666,1.202083333333333,2.402083333333333,1.2020833230010628,2.4020833333333327,1.202083318879442,2.4020833017686765,-486.5513291857045,True,grid_0057_s_-1.200_sig_3.604_dft_opt.xyz,True,True,-284.333956824753,0.02306515742702686,14.473604806216231 +58,8,18,-1.2000000000000002,3.675,1.2374999999999998,2.4375,1.2375000024106242,2.437500000000001,1.2375000134902674,2.437500009374802,-486.4013753958168,True,grid_0058_s_-1.200_sig_3.675_dft_opt.xyz,True,True,-284.327432950612,0.029589031568036717,18.567397637295183 +59,8,19,-1.2000000000000002,3.7458333333333327,1.2729166666666665,2.4729166666666664,1.272916674943542,2.4729166666666664,1.2729166874524978,2.4729166755228373,-486.2417530247528,True,grid_0059_s_-1.200_sig_3.746_dft_opt.xyz,True,True,-284.320443818259,0.03657816392103541,22.953144404282792 +60,8,20,-1.2000000000000002,3.8166666666666655,1.3083333333333331,2.5083333333333333,1.3083333274227542,2.5083333333333337,1.3083332953507374,2.508333395036329,-486.0761101407584,True,grid_0060_s_-1.200_sig_3.817_dft_opt.xyz,True,True,-284.313126488053,0.04389549412701399,27.544838433382445 +61,8,21,-1.2000000000000002,3.8874999999999993,1.3437499999999996,2.54375,1.343749994769665,2.5437499999999997,1.343749984433368,2.5437500704564866,-485.9068140420015,True,grid_0061_s_-1.200_sig_3.887_dft_opt.xyz,True,True,-284.30559601588,0.05142596630003027,32.2702810661187 +62,8,22,-1.2000000000000002,3.958333333333333,1.3791666666666664,2.5791666666666666,1.3791666549238375,2.5791666666666666,1.3791666466212893,2.579166701119992,-485.735365688672,True,grid_0062_s_-1.200_sig_3.958_dft_opt.xyz,True,True,-284.297941038247,0.05908094393299734,37.07385205454666 +63,8,23,-1.2000000000000002,4.029166666666666,1.4145833333333329,2.614583333333333,1.414583312246391,2.614583333333333,1.4145833322093735,2.6145833758125905,-485.5623311217689,True,grid_0063_s_-1.200_sig_4.029_dft_opt.xyz,True,True,-284.290224270303,0.06679771187702954,41.916197048573295 +64,8,24,-1.2000000000000002,4.1,1.4499999999999995,2.65,1.4499999921495177,2.65,1.449999992174738,2.650000062338182,-485.3886179936838,True,grid_0064_s_-1.200_sig_4.100_dft_opt.xyz,True,True,-284.282494639301,0.07452734287903695,46.7666137333448 +65,9,6,-1.08,2.825,0.8724999999999998,1.9525,0.8724999999786551,1.9525,0.8724999999885791,1.9525000322902961,-486.15379538768775,True,grid_0065_s_-1.080_sig_2.825_dft_opt.xyz,True,True,-284.315432090093,0.04158989208701769,26.098051309865554 +66,9,7,-1.08,2.895833333333333,0.9079166666666664,1.9879166666666663,0.9079166668794876,1.9879166666666668,0.9079166660671522,1.9879166532267367,-486.4929580941227,True,grid_0066_s_-1.080_sig_2.896_dft_opt.xyz,True,True,-284.328918441531,0.028103540648999115,17.635238011964386 +67,9,8,-1.08,2.9666666666666663,0.9433333333333332,2.023333333333333,0.9433333333450188,2.023333333333333,0.9433333356949813,2.023333361491927,-486.7139648384864,True,grid_0067_s_-1.080_sig_2.967_dft_opt.xyz,True,True,-284.339557875637,0.017464106543002345,10.958892311781344 +68,9,9,-1.08,3.0375,0.9787499999999998,2.05875,0.9787499999571958,2.05875,0.9787500019708105,2.0587500358365487,-486.8403592725495,True,grid_0068_s_-1.080_sig_3.037_dft_opt.xyz,True,True,-284.345072373414,0.011949608766030906,7.498492712031863 +69,9,10,-1.08,3.108333333333333,1.0141666666666664,2.0941666666666663,1.014166667356805,2.0941666666666663,1.0141666186616463,2.094166722046215,-486.89429671733535,True,grid_0069_s_-1.080_sig_3.108_dft_opt.xyz,True,True,-284.347680058605,0.009341923574993416,5.862145549281793 +70,9,11,-1.08,3.1791666666666663,1.049583333333333,2.129583333333333,1.0495833340701854,2.129583333333333,1.0495833348162062,2.129583369052346,-486.8926877113895,True,grid_0070_s_-1.080_sig_3.179_dft_opt.xyz,True,True,-284.347943456319,0.009078525861013986,5.696860988313139 +71,9,12,-1.08,3.25,1.085,2.165,1.0850000007552856,2.165,1.0849999711907958,2.1650000525806297,-486.84743822151626,True,grid_0071_s_-1.080_sig_3.250_dft_opt.xyz,True,True,-284.346332502049,0.010689480131020446,6.707750055024597 +72,9,13,-1.08,3.320833333333333,1.1204166666666664,2.2004166666666665,1.1204166621371168,2.2004166666666665,1.1204166953259578,2.2004167239364607,-486.7684121249979,True,grid_0072_s_-1.080_sig_3.321_dft_opt.xyz,True,True,-284.343209026604,0.013812955576042896,8.667760488779642 +73,9,14,-1.08,3.3916666666666666,1.1558333333333333,2.2358333333333333,1.1558333295580654,2.235833333333334,1.1558333382190094,2.2358333548699543,-486.6634720875848,True,grid_0073_s_-1.080_sig_3.392_dft_opt.xyz,True,True,-284.338892467755,0.018129514425027082,11.37644206186813 +74,9,15,-1.08,3.4624999999999995,1.1912499999999997,2.27125,1.1912499957847709,2.27125,1.1912500018587895,2.271250024467749,-486.53888482659295,True,grid_0074_s_-1.080_sig_3.462_dft_opt.xyz,True,True,-284.333638330585,0.023383651594997445,14.673462914051617 +75,9,16,-1.08,3.533333333333333,1.2266666666666666,2.306666666666666,1.2266666576010026,2.306666666666666,1.2266666700966762,2.306666699738347,-486.4003401465175,True,grid_0075_s_-1.080_sig_3.533_dft_opt.xyz,True,True,-284.327658461831,0.029363520349022565,18.425887210856285 +76,9,17,-1.08,3.604166666666666,1.262083333333333,2.342083333333333,1.2620833376300564,2.3420833333333326,1.2620833141982517,2.3420833733683852,-486.2503785077071,True,grid_0076_s_-1.080_sig_3.604_dft_opt.xyz,True,True,-284.321130295546,0.03589168663398823,22.52237340293155 +77,9,18,-1.08,3.675,1.2975,2.3775,1.2974999948121555,2.3775,1.2974999979607642,2.3775000211382897,-486.09284631688513,True,grid_0077_s_-1.080_sig_3.675_dft_opt.xyz,True,True,-284.314202315271,0.04281966690899708,26.869746661621885 +78,9,19,-1.08,3.7458333333333327,1.3329166666666663,2.4129166666666664,1.332916661769094,2.4129166666666664,1.3329166445398477,2.412916670103106,-485.930345825542,True,grid_0078_s_-1.080_sig_3.746_dft_opt.xyz,True,True,-284.306996844195,0.050025137985016954,31.391248026911995 +79,9,20,-1.08,3.8166666666666655,1.3683333333333332,2.4483333333333333,1.3683333205445958,2.4483333333333333,1.3683333406376532,2.448333349029055,-485.7647697921562,True,grid_0079_s_-1.080_sig_3.817_dft_opt.xyz,True,True,-284.299614305957,0.05740767622302201,36.02386071389327 +80,9,21,-1.08,3.8874999999999993,1.4037499999999996,2.48375,1.4037499956104886,2.48375,1.4037500121943913,2.4837499773084213,-485.5969171365545,True,grid_0080_s_-1.080_sig_3.887_dft_opt.xyz,True,True,-284.292128704506,0.06489327767400255,40.72114654344405 +81,9,22,-1.08,3.958333333333333,1.4391666666666665,2.5191666666666666,1.4391666586643057,2.5191666666666666,1.4391666975786161,2.519166608641321,-485.42754502191474,True,grid_0081_s_-1.080_sig_3.958_dft_opt.xyz,True,True,-284.284594006448,0.07242797573201187,45.44924095904974 +82,9,23,-1.08,4.029166666666666,1.474583333333333,2.554583333333333,1.4745833201675982,2.554583333333334,1.474583318795575,2.5545833418603183,-485.2578929238657,True,grid_0082_s_-1.080_sig_4.029_dft_opt.xyz,True,True,-284.27705997555,0.07996200663001218,50.17691672542906 +83,9,24,-1.08,4.1,1.5099999999999998,2.59,1.5099999808319151,2.59,1.510000002759631,2.5900000193735475,-485.08904303178,True,grid_0083_s_-1.080_sig_4.100_dft_opt.xyz,True,True,-284.269572373105,0.08744960907500854,54.875458197682306 +84,10,4,-0.9600000000000002,2.683333333333333,0.8616666666666665,1.8216666666666668,0.8616666671166542,1.821666666666667,0.8616666998899596,1.821666708837527,-485.77125551626017,True,grid_0084_s_-0.960_sig_2.683_dft_opt.xyz,True,True,-284.298642904803,0.05837907737702608,36.633424141146655 +85,10,5,-0.9600000000000002,2.7541666666666664,0.8970833333333331,1.8570833333333328,0.8970833333323743,1.857083333333333,0.8970833558597516,1.8570833576439414,-486.1777727948467,True,grid_0085_s_-0.960_sig_2.754_dft_opt.xyz,True,True,-284.314956256604,0.042065725576037494,26.396641332301982 +86,10,6,-0.9600000000000002,2.825,0.9324999999999998,1.8925,0.9324999999997567,1.8925,0.9325000046867923,1.8925000356070318,-486.4540296513184,True,grid_0086_s_-0.960_sig_2.825_dft_opt.xyz,True,True,-284.326362873546,0.030659108634040422,19.238881134190155 +87,10,7,-0.9600000000000002,2.895833333333333,0.9679166666666664,1.9279166666666665,0.9679166666665387,1.9279166666666665,0.9679166186077479,1.9279166905398766,-486.6280370704673,True,grid_0087_s_-0.960_sig_2.896_dft_opt.xyz,True,True,-284.333785546544,0.02323643563602218,14.581083505061352 +88,10,8,-0.9600000000000002,2.9666666666666663,1.003333333333333,1.9633333333333332,1.0033333333080643,1.9633333333333332,1.0033333485628662,1.9633333498325678,-486.72184729060166,True,grid_0088_s_-0.960_sig_2.967_dft_opt.xyz,True,True,-284.337975337816,0.01904664436403891,11.951949787544965 +89,10,9,-0.9600000000000002,3.0375,1.0387499999999998,1.99875,1.0387499999443577,1.99875,1.0387500039657658,1.9987499628231191,-486.7553723169456,True,grid_0089_s_-0.960_sig_3.037_dft_opt.xyz,True,True,-284.339544420764,0.01747756141600121,10.967335372060449 +90,10,10,-0.9600000000000002,3.108333333333333,1.0741666666666665,2.0341666666666667,1.0741666665697776,2.0341666666666667,1.0741666387531104,2.0341666514115166,-486.74128343976577,True,grid_0090_s_-0.960_sig_3.108_dft_opt.xyz,True,True,-284.341728536688,0.015293445492034152,9.596781937319038 +91,10,11,-0.9600000000000002,3.1791666666666663,1.1095833333333331,2.069583333333333,1.1095833339163443,2.069583333333333,1.109583357716281,2.069583270422359,-486.68530886548393,True,grid_0091_s_-0.960_sig_3.179_dft_opt.xyz,True,True,-284.339656993262,0.017364988918018298,10.896695063057223 +92,10,12,-0.9600000000000002,3.25,1.145,2.105,1.1450000013457786,2.105,1.1449999955756156,2.105000037699975,-486.6003975291562,True,grid_0092_s_-0.960_sig_3.250_dft_opt.xyz,True,True,-284.336242153776,0.020779828403988176,13.039539192908087 +93,10,13,-0.9600000000000002,3.320833333333333,1.1804166666666664,2.1404166666666664,1.1804166691414322,2.1404166666666664,1.180416634252724,2.1404166870576358,-486.4927599980108,True,grid_0093_s_-0.960_sig_3.321_dft_opt.xyz,True,True,-284.331762809002,0.025259173178028504,15.85037047621343 +94,10,14,-0.9600000000000002,3.3916666666666666,1.215833333333333,2.1758333333333333,1.215833330928464,2.1758333333333333,1.2158333488879798,2.175833378047213,-486.3685456056681,True,grid_0094_s_-0.960_sig_3.392_dft_opt.xyz,True,True,-284.326449727161,0.03057225501902394,19.184379667910683 +95,10,15,-0.9600000000000002,3.4624999999999995,1.2512499999999998,2.21125,1.2512499977869729,2.21125,1.2512500016665549,2.2112499980101563,-486.23080951919934,True,grid_0095_s_-0.960_sig_3.462_dft_opt.xyz,True,True,-284.320492330284,0.036529651895989446,22.92270264896046 +96,10,16,-0.9600000000000002,3.533333333333333,1.2866666666666666,2.2466666666666666,1.2866666645849507,2.2466666666666666,1.286666702047401,2.246666688662796,-486.0836764123614,True,grid_0096_s_-0.960_sig_3.533_dft_opt.xyz,True,True,-284.314049770998,0.04297221118201833,26.965469638156787 +97,10,17,-0.9600000000000002,3.604166666666666,1.322083333333333,2.282083333333333,1.322083330765326,2.282083333333333,1.3220833603934847,2.2820833937551255,-485.9300044824655,True,grid_0097_s_-0.960_sig_3.604_dft_opt.xyz,True,True,-284.307255486757,0.04976649542300038,31.22894736885064 +98,10,18,-0.9600000000000002,3.675,1.3575,2.3175,1.3574999960070546,2.3175,1.3575000008695037,2.3174999903461475,-485.7720455886042,True,grid_0098_s_-0.960_sig_3.675_dft_opt.xyz,True,True,-284.300220827218,0.05680115496198823,35.64326287637388 +99,10,19,-0.9600000000000002,3.7458333333333327,1.3929166666666664,2.3529166666666663,1.392916660074316,2.352916666666666,1.392916637450663,2.352916663853297,-485.6109760290856,True,grid_0099_s_-0.960_sig_3.746_dft_opt.xyz,True,True,-284.293028583009,0.06399339917101088,40.15646425731106 +100,10,20,-0.9600000000000002,3.8166666666666655,1.4283333333333332,2.388333333333333,1.428333321676603,2.3883333333333328,1.428333340190704,2.3883334106526735,-485.4474741181861,True,grid_0100_s_-0.960_sig_3.817_dft_opt.xyz,True,True,-284.285742025033,0.07127995714699864,44.728848420553426 +101,10,21,-0.9600000000000002,3.8874999999999993,1.4637499999999997,2.42375,1.4637499968591026,2.42375,1.4637499625496866,2.4237500272934946,-485.2827547842193,True,grid_0101_s_-0.960_sig_3.887_dft_opt.xyz,True,True,-284.278415325224,0.0786066569560262,49.32642196433452 +102,10,22,-0.9600000000000002,3.958333333333333,1.4991666666666663,2.4591666666666665,1.4991666613540775,2.4591666666666665,1.4991666390586451,2.4591666825052214,-485.1180352738632,True,grid_0102_s_-0.960_sig_3.958_dft_opt.xyz,True,True,-284.271098811856,0.08592317032400842,53.91760341985269 +103,10,23,-0.9600000000000002,4.029166666666666,1.534583333333333,2.494583333333333,1.5345833247349765,2.494583333333333,1.5345833312070714,2.494583421958434,-484.9542523017615,True,grid_0103_s_-0.960_sig_4.029_dft_opt.xyz,True,True,-284.263833782029,0.09318820015101892,58.47647846565278 +104,10,24,-0.9600000000000002,4.1,1.5699999999999998,2.53,1.5700000047645923,2.53,1.5700000021632192,2.529999992886136,-484.7929586936589,True,grid_0104_s_-0.960_sig_4.100_dft_opt.xyz,True,True,-284.256651485473,0.10037049670700071,62.98343760006213 +105,11,2,-0.8400000000000003,2.5416666666666665,0.8508333333333331,1.6908333333333334,0.8508333324739091,1.6908333333333332,0.8508333470342552,1.6908333275240606,-485.27516110052414,True,grid_0105_s_-0.840_sig_2.542_dft_opt.xyz,True,True,-284.276878414388,0.08014356779199261,50.290848074693685 +106,11,3,-0.8400000000000003,2.6125,0.8862499999999998,1.72625,0.886250000572928,1.72625,0.8862500118933896,1.7262499677992211,-485.76646210500286,True,grid_0106_s_-0.840_sig_2.612_dft_opt.xyz,True,True,-284.296677842772,0.06034413940801642,37.86651918271477 +107,11,4,-0.8400000000000003,2.683333333333333,0.9216666666666664,1.7616666666666667,0.921666666682592,1.7616666666666667,0.9216666941066727,1.7616666728742163,-486.1112288513964,True,grid_0107_s_-0.840_sig_2.683_dft_opt.xyz,True,True,-284.311026518628,0.04599546355200346,28.862589142806176 +108,11,5,-0.8400000000000003,2.7541666666666664,0.9570833333333332,1.7970833333333334,0.9570833333251864,1.7970833333333331,0.9570833512912051,1.7970833108146875,-486.3449559522406,True,grid_0108_s_-0.840_sig_2.754_dft_opt.xyz,True,True,-284.320936912549,0.03608506963104219,22.643723065705625 +109,11,6,-0.8400000000000003,2.825,0.9924999999999996,1.8325,0.9924999999999484,1.8325,0.9925000005497709,1.8325000293901224,-486.4887662275624,True,grid_0109_s_-0.840_sig_2.825_dft_opt.xyz,True,True,-284.32723376523,0.029788216950009883,18.692388351578224 +110,11,7,-0.8400000000000003,2.895833333333333,1.0279166666666664,1.867916666666667,1.0279166666595425,1.867916666666667,1.0279167067048083,1.8679166644558933,-486.5618005713176,True,grid_0110_s_-0.840_sig_2.896_dft_opt.xyz,True,True,-284.330599592376,0.026422389803997248,16.580299929396528 +111,11,8,-0.8400000000000003,2.9666666666666663,1.063333333333333,1.903333333333333,1.0633333333287176,1.9033333333333329,1.06333333915961,1.903333285280281,-486.5791911538209,True,grid_0111_s_-0.840_sig_2.967_dft_opt.xyz,True,True,-284.33157073068,0.025451251499987393,15.970901443004774 +112,11,9,-0.8400000000000003,3.0375,1.0987499999999997,1.93875,1.0987499999163262,1.9387500000000004,1.0987499947212676,1.938750037952451,-486.5542325860454,True,grid_0112_s_-0.840_sig_3.037_dft_opt.xyz,True,True,-284.334053779585,0.022968202594995546,14.412764730560385 +113,11,10,-0.8400000000000003,3.108333333333333,1.1341666666666663,1.9741666666666664,1.134166666249692,1.9741666666666668,1.1341666908963328,1.9741666606072104,-486.49401170757926,True,grid_0113_s_-0.840_sig_3.108_dft_opt.xyz,True,True,-284.331739886366,0.025282095814020522,15.86475464746892 +114,11,11,-0.8400000000000003,3.1791666666666663,1.169583333333333,2.009583333333333,1.1695833319996904,2.009583333333333,1.1695833492938252,2.0095833665920044,-486.40729755527246,True,grid_0114_s_-0.840_sig_3.179_dft_opt.xyz,True,True,-284.328202327065,0.028819655115000842,18.084606623894107 +115,11,12,-0.8400000000000003,3.25,1.2049999999999998,2.045,1.204999996857,2.0450000000000004,1.205000013744355,2.045000047113874,-486.30015918505774,True,grid_0115_s_-0.840_sig_3.250_dft_opt.xyz,True,True,-284.323695376224,0.033326605956006006,20.912760975761504 +116,11,13,-0.8400000000000003,3.320833333333333,1.2404166666666665,2.0804166666666664,1.240416666415424,2.080416666666666,1.2404166229640234,2.080416705507075,-486.1774514267185,True,grid_0116_s_-0.840_sig_3.321_dft_opt.xyz,True,True,-284.318429611142,0.038592371038021156,24.21707845291667 +117,11,14,-0.8400000000000003,3.3916666666666666,1.2758333333333332,2.1158333333333337,1.2758333306780278,2.115833333333333,1.2758333275050366,2.11583339734239,-486.0458874361936,True,grid_0117_s_-0.840_sig_3.392_dft_opt.xyz,True,True,-284.312579814434,0.04444216774601273,27.887881308524513 +118,11,15,-0.8400000000000003,3.4624999999999995,1.3112499999999996,2.15125,1.3112500061633985,2.15125,1.3112499647038849,2.151250050291007,-485.9052289437015,True,grid_0118_s_-0.840_sig_3.462_dft_opt.xyz,True,True,-284.306294295372,0.05072768680798845,31.832104069318486 +119,11,16,-0.8400000000000003,3.533333333333333,1.3466666666666665,2.1866666666666665,1.346666667756205,2.1866666666666665,1.3466666727608476,2.1866666882887658,-485.7570288796185,True,grid_0119_s_-0.840_sig_3.533_dft_opt.xyz,True,True,-284.299695945436,0.05732603674402981,35.97263116736809 +120,11,17,-0.8400000000000003,3.604166666666666,1.3820833333333329,2.222083333333333,1.3820833350655293,2.2220833333333325,1.382083378089448,2.2220834070166657,-485.6046193374359,True,grid_0120_s_-0.840_sig_3.604_dft_opt.xyz,True,True,-284.292881652264,0.0641403299160288,40.24866469184096 +121,11,18,-0.8400000000000003,3.675,1.4174999999999998,2.2575000000000003,1.4175000020953512,2.2575,1.4175000101775617,2.2575000279151847,-485.448758715587,True,grid_0121_s_-0.840_sig_3.675_dft_opt.xyz,True,True,-284.285919195067,0.07110278711303408,44.61767254572058 +122,11,19,-0.8400000000000003,3.7458333333333327,1.4529166666666662,2.2929166666666667,1.4529166685596164,2.292916666666667,1.4529166535350622,2.292916703259747,-485.29058598352657,True,grid_0122_s_-0.840_sig_3.746_dft_opt.xyz,True,True,-284.278865637503,0.07815634467704058,49.0438467429841 +123,11,20,-0.8400000000000003,3.8166666666666655,1.488333333333333,2.328333333333333,1.488333339532833,2.328333333333333,1.4883333441901807,2.32833337681902,-485.1314491403834,True,grid_0123_s_-0.840_sig_3.817_dft_opt.xyz,True,True,-284.271776856699,0.08524512548103758,53.49212385704885 +124,11,21,-0.8400000000000003,3.8874999999999993,1.5237499999999995,2.36375,1.5237499917723076,2.36375,1.5237500095306684,2.3637500064180657,-484.97242376253257,True,grid_0124_s_-0.840_sig_3.887_dft_opt.xyz,True,True,-284.264701648963,0.09232033321700328,57.93188374233187 +125,11,22,-0.8400000000000003,3.958333333333333,1.5591666666666664,2.399166666666667,1.5591666602350442,2.3991666666666664,1.5591666381146805,2.3991666767748594,-484.81435319252085,True,grid_0125_s_-0.840_sig_3.958_dft_opt.xyz,True,True,-284.257677560992,0.09934442118799325,62.339565490780736 +126,11,23,-0.8400000000000003,4.029166666666666,1.5945833333333328,2.4345833333333333,1.5945833243744725,2.4345833333333333,1.5945832867932086,2.4345833407481843,-484.6579343197742,True,grid_0126_s_-0.840_sig_4.029_dft_opt.xyz,True,True,-284.250726784437,0.10629519774300888,66.70124363114873 +127,11,24,-0.8400000000000003,4.1,1.6299999999999997,2.47,1.6300000038154547,2.47,1.6300000509607213,2.469999982959493,-484.5045930540999,True,grid_0127_s_-0.840_sig_4.100_dft_opt.xyz,True,True,-284.243875910368,0.11314607181202518,71.00023201506967 +128,12,1,-0.7200000000000002,2.470833333333333,0.8754166666666665,1.5954166666666667,0.8754166672824608,1.595416666666667,0.8754166909157278,1.5954166890841754,-485.2332514676356,True,grid_0128_s_-0.720_sig_2.471_dft_opt.xyz,True,True,-284.276036585156,0.08098539702399421,50.81910389331795 +129,12,2,-0.7200000000000002,2.5416666666666665,0.9108333333333332,1.6308333333333334,0.9108333345005204,1.6308333333333334,0.9108333596427047,1.6308333449029524,-485.6667344179263,True,grid_0129_s_-0.720_sig_2.542_dft_opt.xyz,True,True,-284.294176858384,0.06284512379602347,39.4359105806731 +130,12,3,-0.7200000000000002,2.6125,0.9462499999999998,1.66625,0.9462499998759236,1.66625,0.946249991286845,1.6662499890347455,-485.97047839550095,True,grid_0130_s_-0.720_sig_2.612_dft_opt.xyz,True,True,-284.303996294042,0.0530256881380069,33.27412167531467 +131,12,4,-0.7200000000000002,2.683333333333333,0.9816666666666664,1.7016666666666669,0.9816666668834252,1.7016666666666669,0.981666660733899,1.7016666691010958,-486.1752904605769,True,grid_0131_s_-0.720_sig_2.683_dft_opt.xyz,True,True,-284.312958291033,0.04406369114701647,27.65038365694318 +132,12,5,-0.7200000000000002,2.7541666666666664,1.0170833333333331,1.737083333333333,1.0170833333386249,1.7370833333333335,1.017083338696841,1.7370833551269387,-486.29740694903927,True,grid_0132_s_-0.720_sig_2.754_dft_opt.xyz,True,True,-284.318590717671,0.038431264509029006,24.115982579640672 +133,12,6,-0.7200000000000002,2.825,1.0524999999999998,1.7725,1.0525000001631042,1.7725000000000002,1.0524999912078454,1.7724999852936374,-486.359272015784,True,grid_0133_s_-0.720_sig_2.825_dft_opt.xyz,True,True,-284.321495903891,0.0355260782890241,22.29295070267003 +134,12,7,-0.7200000000000002,2.895833333333333,1.0879166666666664,1.8079166666666664,1.087916666667008,1.8079166666666668,1.0879167024794556,1.807916652044174,-486.37084112172914,True,grid_0134_s_-0.720_sig_2.896_dft_opt.xyz,True,True,-284.322188322247,0.03483365993304233,21.85845162427627 +135,12,8,-0.7200000000000002,2.9666666666666663,1.123333333333333,1.8433333333333333,1.1233333333327626,1.8433333333333333,1.1233333266315622,1.8433333536105536,-486.342726614209,True,grid_0135_s_-0.720_sig_2.967_dft_opt.xyz,True,True,-284.321084160375,0.03593782180502103,22.551323659842154 +136,12,9,-0.7200000000000002,3.0375,1.1587499999999995,1.87875,1.1587499999484818,1.87875,1.1587499962214651,1.8787500059051472,-486.28421091008687,True,grid_0136_s_-0.720_sig_3.037_dft_opt.xyz,True,True,-284.322741739108,0.03428024307203259,21.5111773008864 +137,12,10,-0.7200000000000002,3.108333333333333,1.1941666666666664,1.9141666666666663,1.1941666663292487,1.9141666666666668,1.1941667227703416,1.9141666693852815,-486.20053313121593,True,grid_0137_s_-0.720_sig_3.108_dft_opt.xyz,True,True,-284.319248675066,0.037773307114036925,23.703108080753264 +138,12,11,-0.7200000000000002,3.1791666666666663,1.229583333333333,1.9495833333333328,1.229583332229708,1.9495833333333332,1.2295833883472982,1.9495833505444322,-486.0979130150199,True,grid_0138_s_-0.720_sig_3.179_dft_opt.xyz,True,True,-284.314848029176,0.042173953004009945,26.46455506870818 +139,12,12,-0.7200000000000002,3.25,1.265,1.985,1.264999997523777,1.985,1.2650000353212663,1.9850000280775957,-485.9807446792497,True,grid_0139_s_-0.720_sig_3.250_dft_opt.xyz,True,True,-284.309739108947,0.04728287323302993,29.670450914650843 +140,12,13,-0.7200000000000002,3.320833333333333,1.3004166666666663,2.0204166666666667,1.3004166649189626,2.020416666666667,1.3004166939606951,2.020416713120521,-485.8531169308727,True,grid_0140_s_-0.720_sig_3.321_dft_opt.xyz,True,True,-284.304087299022,0.052934683158014195,33.21701518818232 +141,12,14,-0.7200000000000002,3.3916666666666666,1.3358333333333332,2.055833333333333,1.3358333313571054,2.055833333333334,1.335833317528825,2.0558333716817274,-485.7170660604633,True,grid_0141_s_-0.720_sig_3.392_dft_opt.xyz,True,True,-284.298028720482,0.05899326169799224,37.01883062137393 +142,12,15,-0.7200000000000002,3.4624999999999995,1.3712499999999996,2.09125,1.371249999403532,2.09125,1.3712500095752804,2.091249970483029,-485.57520223674254,True,grid_0142_s_-0.720_sig_3.462_dft_opt.xyz,True,True,-284.291674427508,0.06534755467203013,41.0062096635553 +143,12,16,-0.7200000000000002,3.533333333333333,1.4066666666666665,2.126666666666667,1.4066666712574067,2.126666666666667,1.40666668301807,2.126666638625878,-485.42858768327807,True,grid_0143_s_-0.720_sig_3.533_dft_opt.xyz,True,True,-284.28511022181,0.07191176037002833,45.125310928748156 +144,12,17,-0.7200000000000002,3.604166666666666,1.442083333333333,2.1620833333333334,1.442083330722895,2.1620833333333334,1.4420833607149472,2.1620833399386843,-485.2811832532573,True,grid_0144_s_-0.720_sig_3.604_dft_opt.xyz,True,True,-284.278402852443,0.07861912973703511,49.33424875258553 +145,12,18,-0.7200000000000002,3.675,1.4774999999999998,2.1975,1.4775000081451377,2.1975,1.4774999978216692,2.197500029818045,-485.13108844745534,True,grid_0145_s_-0.720_sig_3.675_dft_opt.xyz,True,True,-284.271610551099,0.08541143108101323,53.59648219662333 +146,12,19,-0.7200000000000002,3.7458333333333327,1.5129166666666662,2.232916666666666,1.512916668023856,2.2329166666666658,1.5129166294966638,2.23291666820521,-484.9782816037516,True,grid_0146_s_-0.720_sig_3.746_dft_opt.xyz,True,True,-284.264784541795,0.09223744038501991,57.87986770493038 +147,12,20,-0.7200000000000002,3.8166666666666655,1.5483333333333331,2.268333333333333,1.5483333354155746,2.268333333333333,1.5483333786739417,2.268333317888584,-484.8255555061133,True,grid_0147_s_-0.720_sig_3.817_dft_opt.xyz,True,True,-284.257972743406,0.09904923877400051,62.15433572942348 +148,12,21,-0.7200000000000002,3.8874999999999993,1.5837499999999995,2.30375,1.583750002744335,2.30375,1.5837500491356529,2.3037500233049535,-484.6737114096624,True,grid_0148_s_-0.720_sig_3.887_dft_opt.xyz,True,True,-284.251202715134,0.10581926704600164,66.40259260977922 +149,12,22,-0.7200000000000002,3.958333333333333,1.6191666666666664,2.3391666666666664,1.6191666704166323,2.339166666666666,1.6191666866948489,2.339166640094137,-484.5234213727913,True,grid_0149_s_-0.720_sig_3.958_dft_opt.xyz,True,True,-284.244498170168,0.11252381201200023,70.6097580952254 +150,12,23,-0.7200000000000002,4.029166666666666,1.6545833333333329,2.374583333333333,1.6545833384390414,2.374583333333333,1.6545833493986115,2.3745833779892314,-484.3752498610353,True,grid_0150_s_-0.720_sig_4.029_dft_opt.xyz,True,True,-284.237884920006,0.11913706217399067,74.75963522622374 +151,12,24,-0.7200000000000002,4.1,1.6899999999999995,2.41,1.6900000061612372,2.41,1.6900000012698562,2.4100000209452697,-484.2296745584054,True,grid_0151_s_-0.720_sig_4.100_dft_opt.xyz,True,True,-284.231375885235,0.1256460969449904,78.8441162120322 +152,13,0,-0.6000000000000001,2.4,0.8999999999999999,1.5,0.9000000063362843,1.5,0.9000000117690982,1.5000000729290526,-485.0865853112248,True,grid_0152_s_-0.600_sig_2.400_dft_opt.xyz,True,True,-284.267988356464,0.08903362571601292,55.86944364698616 +153,13,1,-0.6000000000000001,2.470833333333333,0.9354166666666666,1.5354166666666669,0.9354166699066732,1.5354166666666669,0.9354166674633868,1.5354166533716238,-485.4829613533163,True,grid_0153_s_-0.600_sig_2.471_dft_opt.xyz,True,True,-284.285249267164,0.07177271501603855,45.03805865179511 +154,13,2,-0.6000000000000001,2.5416666666666665,0.9708333333333332,1.5708333333333333,0.9708333336419516,1.5708333333333329,0.9708333092957466,1.5708333958930347,-485.7643969236452,True,grid_0154_s_-0.600_sig_2.542_dft_opt.xyz,True,True,-284.297790613708,0.05923136847201249,37.16824487791024 +155,13,3,-0.6000000000000001,2.6125,1.00625,1.60625,1.0062500005456554,1.60625,1.0062500074836804,1.6062500084578717,-485.9543834368574,True,grid_0155_s_-0.600_sig_2.612_dft_opt.xyz,True,True,-284.306474777864,0.0505472043159898,31.71884959568682 +156,13,4,-0.6000000000000001,2.683333333333333,1.0416666666666663,1.6416666666666666,1.0416666685843377,1.6416666666666666,1.0416666755361808,1.6416666593422917,-486.069755250069,True,grid_0156_s_-0.600_sig_2.683_dft_opt.xyz,True,True,-284.312008285165,0.04501369701500835,28.24652133952362 +157,13,5,-0.6000000000000001,2.7541666666666664,1.0770833333333332,1.6770833333333333,1.0770833333497567,1.6770833333333333,1.0770833383206226,1.677083256354708,-486.1285448620195,True,grid_0157_s_-0.600_sig_2.754_dft_opt.xyz,True,True,-284.311050541049,0.04597144113103013,28.847514846055482 +158,13,6,-0.6000000000000001,2.825,1.1124999999999998,1.7125,1.1125000000042962,1.7125,1.1125000093092017,1.7124999922802149,-486.1383704283779,True,grid_0158_s_-0.600_sig_2.825_dft_opt.xyz,True,True,-284.311758244178,0.04526373800200645,28.40342442776902 +159,13,7,-0.6000000000000001,2.895833333333333,1.1479166666666665,1.7479166666666666,1.1479166666959424,1.7479166666666666,1.1479166557103215,1.7479166586982704,-486.1142529229168,True,grid_0159_s_-0.600_sig_2.896_dft_opt.xyz,True,True,-284.310754528872,0.04626745330801896,29.033265291554013 +160,13,8,-0.6000000000000001,2.9666666666666663,1.1833333333333331,1.7833333333333332,1.1833333333332678,1.7833333333333334,1.1833333197179723,1.7833333316721933,-486.0617529410039,True,grid_0160_s_-0.600_sig_2.967_dft_opt.xyz,True,True,-284.308359982341,0.04866199983899833,30.535865925828496 +161,13,9,-0.6000000000000001,3.0375,1.2187499999999998,1.81875,1.2187499999880822,1.81875,1.2187500007323024,1.8187499959349744,-485.9850642744838,True,grid_0161_s_-0.600_sig_3.037_dft_opt.xyz,True,True,-284.304841212077,0.052180770103007035,32.74392760354548 +162,13,10,-0.6000000000000001,3.108333333333333,1.2541666666666664,1.8541666666666663,1.2541666665523596,1.8541666666666667,1.2541666881360471,1.854166665952692,-485.8902103544837,True,grid_0162_s_-0.600_sig_3.108_dft_opt.xyz,True,True,-284.305410603855,0.051611378324992074,32.386628868387454 +163,13,11,-0.6000000000000001,3.1791666666666663,1.289583333333333,1.8895833333333327,1.289583332924217,1.8895833333333327,1.2895833517453852,1.8895833201746286,-485.7812552477879,True,grid_0163_s_-0.600_sig_3.179_dft_opt.xyz,True,True,-284.300566040665,0.05645594151502564,35.42663816783087 +164,13,12,-0.6000000000000001,3.25,1.325,1.925,1.3249999992915822,1.9250000000000005,1.3250000371716273,1.9250000053725767,-485.6615815726177,True,grid_0164_s_-0.600_sig_3.250_dft_opt.xyz,True,True,-284.295195612449,0.06182636973102262,38.79663275314477 +165,13,13,-0.6000000000000001,3.320833333333333,1.3604166666666664,1.9604166666666665,1.360416664577962,1.960416666666667,1.3604166811479452,1.9604166662727902,-485.53388353337465,True,grid_0165_s_-0.600_sig_3.321_dft_opt.xyz,True,True,-284.2894271457,0.06759483647999787,42.41640028894471 +166,13,14,-0.6000000000000001,3.3916666666666666,1.3958333333333333,1.9958333333333331,1.3958333367757945,1.995833333333333,1.3958334511775234,1.995833323756729,-485.3997198273913,True,grid_0166_s_-0.600_sig_3.392_dft_opt.xyz,True,True,-284.277107116644,0.07991486553601135,50.14733524232584 +167,13,15,-0.6000000000000001,3.4624999999999995,1.4312499999999997,2.03125,1.4312500006800375,2.0312500000000004,1.4312500169416276,2.031249989369586,-485.2602071710039,True,grid_0167_s_-0.600_sig_3.462_dft_opt.xyz,True,True,-284.277089174528,0.07993280765202826,50.15859409011119 +168,13,16,-0.6000000000000001,3.533333333333333,1.4666666666666666,2.0666666666666664,1.4666666675024165,2.066666666666666,1.4666666314740058,2.0666666565379863,-485.11748883526894,True,grid_0168_s_-0.600_sig_3.533_dft_opt.xyz,True,True,-284.270660015155,0.0863619670250273,54.192952506929664 +169,13,17,-0.6000000000000001,3.604166666666666,1.502083333333333,2.102083333333333,1.5020833354734429,2.1020833333333324,1.5020833767579815,2.102083365721699,-484.97206197162313,True,grid_0169_s_-0.600_sig_3.604_dft_opt.xyz,True,True,-284.264148889864,0.09287309231604013,58.27874531385208 +170,13,18,-0.6000000000000001,3.675,1.5375,2.1375,1.5374999961912603,2.1375,1.5374999937450191,2.1375000327599034,-484.82820131266567,True,grid_0170_s_-0.600_sig_3.675_dft_opt.xyz,True,True,-284.257599440532,0.09942254164803899,62.388586819577604 +171,13,19,-0.6000000000000001,3.7458333333333327,1.5729166666666663,2.1729166666666666,1.572916668731918,2.1729166666666666,1.5729166710574718,2.1729167141045553,-484.6838584330297,True,grid_0171_s_-0.600_sig_3.746_dft_opt.xyz,True,True,-284.251051158696,0.10597082348402864,66.49769571049642 +172,13,20,-0.6000000000000001,3.8166666666666655,1.6083333333333332,2.208333333333333,1.6083333365308516,2.208333333333333,1.6083333391699208,2.2083333619427266,-484.5385205255757,True,grid_0172_s_-0.600_sig_3.817_dft_opt.xyz,True,True,-284.24453527262,0.1124867095600166,70.5864759550947 +173,13,21,-0.6000000000000001,3.8874999999999993,1.6437499999999996,2.2437499999999995,1.6437500045830833,2.2437499999999995,1.6437500720561844,2.243750021302165,-484.3945703901677,True,grid_0173_s_-0.600_sig_3.887_dft_opt.xyz,True,True,-284.23807900889,0.11894297329001802,74.63784261272056 +174,13,22,-0.6000000000000001,3.958333333333333,1.6791666666666665,2.279166666666667,1.6791666730979653,2.279166666666667,1.6791666801027534,2.279166700770288,-484.2525728112592,True,grid_0174_s_-0.600_sig_3.958_dft_opt.xyz,True,True,-284.231704306972,0.1253176752080094,78.63802846058837 +175,13,23,-0.6000000000000001,4.029166666666666,1.714583333333333,2.314583333333333,1.714583341978967,2.3145833333333337,1.7145833854473709,2.3145833930405497,-484.1129989280774,True,grid_0175_s_-0.600_sig_4.029_dft_opt.xyz,True,True,-284.225426738799,0.13159524338101392,82.57726196322568 +176,13,24,-0.6000000000000001,4.1,1.7499999999999998,2.35,1.7500000109963003,2.35,1.7500000061280667,2.3500000163826713,-483.9762419175798,True,grid_0176_s_-0.600_sig_4.100_dft_opt.xyz,True,True,-284.219257066302,0.13776491587799455,86.44878990694758 +177,14,0,-0.4800000000000002,2.4,0.96,1.44,0.9600000040936412,1.4399999999999995,0.9599999529864057,1.4399999842919355,-485.2361184104745,True,grid_0177_s_-0.480_sig_2.400_dft_opt.xyz,True,True,-284.269816179233,0.0872058029470395,54.72246754254709 +178,14,1,-0.4800000000000002,2.470833333333333,0.9954166666666664,1.4754166666666668,0.9954166688858742,1.4754166666666668,0.9954166958423578,1.475416701637,-485.50772391350006,True,grid_0178_s_-0.480_sig_2.471_dft_opt.xyz,True,True,-284.285547477658,0.07147450452202975,44.85092874153955 +179,14,2,-0.4800000000000002,2.5416666666666665,1.0308333333333333,1.5108333333333333,1.0308333339618143,1.5108333333333337,1.030833363167562,1.5108333660413065,-485.6954107523634,True,grid_0179_s_-0.480_sig_2.542_dft_opt.xyz,True,True,-284.294411249863,0.06261073231701175,39.28882770695358 +180,14,3,-0.4800000000000002,2.6125,1.0662499999999997,1.54625,1.0662500018732577,1.54625,1.066250011483125,1.546250000793167,-485.8150733501319,True,grid_0180_s_-0.480_sig_2.612_dft_opt.xyz,True,True,-284.30019503953,0.056826942649991,35.6594448949098 +181,14,4,-0.4800000000000002,2.683333333333333,1.1016666666666666,1.5816666666666666,1.101666668393162,1.5816666666666668,1.101666679484039,1.581666688560472,-485.8773954725911,True,grid_0181_s_-0.480_sig_2.683_dft_opt.xyz,True,True,-284.299784263686,0.05723771849403647,35.9172106287646 +182,14,5,-0.4800000000000002,2.7541666666666664,1.137083333333333,1.6170833333333334,1.1370833335051975,1.6170833333333334,1.137083332870748,1.617083291399584,-485.8977133891661,True,grid_0182_s_-0.480_sig_2.754_dft_opt.xyz,True,True,-284.300807672138,0.05621431004203714,35.275012129298766 +183,14,6,-0.4800000000000002,2.825,1.1725,1.6525,1.172500000030501,1.6525,1.172500027435753,1.6524999772077082,-485.88294725565305,True,grid_0183_s_-0.480_sig_2.825_dft_opt.xyz,True,True,-284.300134762507,0.056887219673001255,35.69726929791705 +184,14,7,-0.4800000000000002,2.895833333333333,1.2079166666666663,1.6879166666666667,1.207916666667126,1.687916666666667,1.2079166843943911,1.6879166506816232,-485.8395077806243,True,grid_0184_s_-0.480_sig_2.896_dft_opt.xyz,True,True,-284.298082867107,0.058939115073030734,36.98485310122204 +185,14,8,-0.4800000000000002,2.9666666666666663,1.2433333333333332,1.7233333333333332,1.2433333333324517,1.723333333333333,1.243333358854395,1.7233333429425495,-485.7732770743736,True,grid_0185_s_-0.480_sig_2.967_dft_opt.xyz,True,True,-284.294922124366,0.06209985781401883,38.96824911626825 +186,14,9,-0.4800000000000002,3.0375,1.2787499999999996,1.75875,1.2787500000004608,1.75875,1.2787500113256203,1.7587500191863699,-485.6889293640043,True,grid_0186_s_-0.480_sig_3.037_dft_opt.xyz,True,True,-284.290873580532,0.06614840164803582,41.50874872827365 +187,14,10,-0.4800000000000002,3.108333333333333,1.3141666666666665,1.7941666666666665,1.3141666667032887,1.7941666666666665,1.314166663861824,1.7941666533841971,-485.5903473370859,True,grid_0187_s_-0.480_sig_3.108_dft_opt.xyz,True,True,-284.286117606056,0.07090437612401956,44.49316777035574 +188,14,11,-0.4800000000000002,3.1791666666666663,1.349583333333333,1.8295833333333331,1.34958333369322,1.8295833333333331,1.3495833249418459,1.8295833575456062,-485.4807648762409,True,grid_0188_s_-0.480_sig_3.179_dft_opt.xyz,True,True,-284.286158213319,0.07086376886098833,44.46768632808787 +189,14,12,-0.4800000000000002,3.25,1.3849999999999998,1.865,1.3850000016690902,1.865,1.3850000281748307,1.865000063990793,-485.3623864243128,True,grid_0189_s_-0.480_sig_3.250_dft_opt.xyz,True,True,-284.275041788146,0.08198019403403123,51.443348441885824 +190,14,13,-0.4800000000000002,3.320833333333333,1.4204166666666662,1.9004166666666664,1.4204166668087677,1.9004166666666669,1.420416674075652,1.900416705083954,-485.2365561061369,True,grid_0190_s_-0.480_sig_3.321_dft_opt.xyz,True,True,-284.268961855785,0.08806012639502114,55.25856360006983 +191,14,14,-0.4800000000000002,3.3916666666666666,1.455833333333333,1.9358333333333333,1.4558333368972427,1.9358333333333333,1.4558333595528599,1.9358334074314205,-485.1053394429022,True,grid_0191_s_-0.480_sig_3.392_dft_opt.xyz,True,True,-284.26263701939,0.09438496279000219,59.22745835981954 +192,14,15,-0.4800000000000002,3.4624999999999995,1.4912499999999995,1.97125,1.4912500003916789,1.97125,1.4912500314200625,1.971249989659269,-484.96983058169576,True,grid_0192_s_-0.480_sig_3.462_dft_opt.xyz,True,True,-284.262910266572,0.09411171560799403,59.05599316434837 +193,14,16,-0.4800000000000002,3.533333333333333,1.5266666666666664,2.006666666666667,1.5266666676403002,2.006666666666667,1.5266666813913101,2.0066666786346103,-484.831759761398,True,grid_0193_s_-0.480_sig_3.533_dft_opt.xyz,True,True,-284.256689375513,0.10033260666699562,62.9596612409863 +194,14,17,-0.4800000000000002,3.604166666666666,1.5620833333333328,2.0420833333333333,1.562083335487379,2.042083333333333,1.5620833283341535,2.0420833458063217,-484.6922883755605,True,grid_0194_s_-0.480_sig_3.604_dft_opt.xyz,True,True,-284.25041845889,0.10660352329000489,66.8947208329844 +195,14,18,-0.4800000000000002,3.675,1.5974999999999997,2.0775,1.597499999086185,2.0775,1.59750001524332,2.0774999906752947,-484.5556600528199,True,grid_0195_s_-0.480_sig_3.675_dft_opt.xyz,True,True,-284.244135032541,0.11288694963900525,70.83763039655985 +196,14,19,-0.4800000000000002,3.7458333333333327,1.632916666666666,2.1129166666666666,1.6329166681498173,2.112916666666667,1.6329166448840278,2.112916663541687,-484.4174986684947,True,grid_0196_s_-0.480_sig_3.746_dft_opt.xyz,True,True,-284.237868722565,0.11915325961501821,74.7697992739241 +197,14,20,-0.4800000000000002,3.8166666666666655,1.668333333333333,2.148333333333333,1.6683333357333716,2.148333333333333,1.6683333693399436,2.1483333694134044,-484.2797496647652,True,grid_0197_s_-0.480_sig_3.817_dft_opt.xyz,True,True,-284.2316521612,0.12536982098004046,78.6707504265702 +198,14,21,-0.4800000000000002,3.8874999999999993,1.7037499999999994,2.18375,1.7037500036855993,2.1837500000000003,1.7037499851426803,2.183750048202264,-484.14372563026814,True,grid_0198_s_-0.480_sig_3.887_dft_opt.xyz,True,True,-284.225505254883,0.13151672729702568,82.52799237665674 +199,14,22,-0.4800000000000002,3.958333333333333,1.7391666666666663,2.2191666666666667,1.7391666719704606,2.2191666666666667,1.7391666431644872,2.219166694518715,-484.00991143703646,True,grid_0199_s_-0.480_sig_3.958_dft_opt.xyz,True,True,-284.219442478398,0.13757950378203532,86.33244206012726 +200,14,23,-0.4800000000000002,4.029166666666666,1.7745833333333327,2.254583333333333,1.7745833406248808,2.254583333333333,1.774583344529564,2.254583315501656,-483.8787070158545,True,grid_0200_s_-0.480_sig_4.029_dft_opt.xyz,True,True,-284.213475606403,0.14354637577702078,90.07671076750243 +201,14,24,-0.4800000000000002,4.1,1.81,2.29,1.8100000095563824,2.289999999999999,1.8100000260941016,2.28999996331178,-483.75044553937295,True,grid_0201_s_-0.480_sig_4.100_dft_opt.xyz,True,True,-284.207613998907,0.14940798327302218,93.7549250044826 +202,15,0,-0.3600000000000003,2.4,1.0199999999999998,1.38,1.0200000047765765,1.38,1.0200000171882608,1.3799999671630294,-485.2280710968972,True,grid_0202_s_-0.360_sig_2.400_dft_opt.xyz,True,True,-284.268832158716,0.08818982346400617,55.339949739616145 +203,15,1,-0.3600000000000003,2.470833333333333,1.0554166666666664,1.4154166666666668,1.055416674056471,1.4154166666666663,1.0554166768890894,1.4154166568724909,-485.4199706113536,True,grid_0203_s_-0.360_sig_2.471_dft_opt.xyz,True,True,-284.278295573846,0.07872640833403466,49.40156708856694 +204,15,2,-0.3600000000000003,2.5416666666666665,1.090833333333333,1.4508333333333334,1.090833338052675,1.4508333333333334,1.0908333142581645,1.450833283024195,-485.5507928097605,True,grid_0204_s_-0.360_sig_2.542_dft_opt.xyz,True,True,-284.284624899526,0.07239708265399258,45.429855259909665 +205,15,3,-0.3600000000000003,2.6125,1.1262499999999998,1.48625,1.1262500026459277,1.48625,1.1262499923748306,1.486249921884336,-485.62936238246806,True,grid_0205_s_-0.360_sig_2.612_dft_opt.xyz,True,True,-284.28836860501,0.0686533771699942,43.080644600598696 +206,15,4,-0.3600000000000003,2.683333333333333,1.1616666666666664,1.5216666666666667,1.1616666661956634,1.521666666666667,1.161666686646863,1.5216666837250983,-485.6640554103098,True,grid_0206_s_-0.360_sig_2.683_dft_opt.xyz,True,True,-284.289996981687,0.06702500049300397,42.05882280844394 +207,15,5,-0.3600000000000003,2.7541666666666664,1.197083333333333,1.5570833333333334,1.1970833332340949,1.5570833333333336,1.1970833136289505,1.557083280078069,-485.6640219810079,True,grid_0207_s_-0.360_sig_2.754_dft_opt.xyz,True,True,-284.289893856602,0.06712812557799452,42.12353477628908 +208,15,6,-0.3600000000000003,2.825,1.2324999999999997,1.5925,1.2325000001128463,1.5925,1.2325000117896077,1.5925000042212922,-485.6329438256023,True,grid_0208_s_-0.360_sig_2.825_dft_opt.xyz,True,True,-284.288385602853,0.0686363793270175,43.06997829309218 +209,15,7,-0.3600000000000003,2.895833333333333,1.2679166666666664,1.627916666666667,1.2679166666724777,1.627916666666667,1.2679166713115102,1.6279166806953713,-485.5806190056336,True,grid_0209_s_-0.360_sig_2.896_dft_opt.xyz,True,True,-284.285734749426,0.07128723275400262,44.73341393287798 +210,15,8,-0.3600000000000003,2.9666666666666663,1.303333333333333,1.663333333333333,1.3033333333333343,1.663333333333333,1.3033333808914087,1.6633333185678418,-485.5092715317601,True,grid_0210_s_-0.360_sig_2.967_dft_opt.xyz,True,True,-284.282154979155,0.07486700302501959,46.979753692910556 +211,15,9,-0.3600000000000003,3.0375,1.3387499999999997,1.69875,1.338749999999486,1.69875,1.3387500336083304,1.6987500329790906,-485.4228108103448,True,grid_0211_s_-0.360_sig_3.037_dft_opt.xyz,True,True,-284.277835646818,0.07918633536201014,49.69017565599924 +212,15,10,-0.3600000000000003,3.108333333333333,1.3741666666666663,1.7341666666666666,1.3741666666905876,1.7341666666666666,1.374166673584856,1.7341666592085065,-485.3257045612149,True,grid_0212_s_-0.360_sig_3.108_dft_opt.xyz,True,True,-284.272937123528,0.08408485865203374,52.7640454294078 +213,15,11,-0.3600000000000003,3.1791666666666663,1.409583333333333,1.7695833333333333,1.409583333541952,1.769583333333333,1.4095833690133557,1.7695834229509484,-485.21700247879016,True,grid_0213_s_-0.360_sig_3.179_dft_opt.xyz,True,True,-284.267580400566,0.08944158161403948,56.125439837997746 +214,15,12,-0.3600000000000003,3.25,1.4449999999999998,1.805,1.4450000009342303,1.805,1.445000034497365,1.8050000583539065,-485.0999012373546,True,grid_0214_s_-0.360_sig_3.250_dft_opt.xyz,True,True,-284.261859824535,0.09516215764500657,59.715155494527885 +215,15,13,-0.3600000000000003,3.320833333333333,1.4804166666666665,1.8404166666666664,1.480416666736372,1.8404166666666668,1.4804166906065888,1.8404167161550413,-484.9764798655853,True,grid_0215_s_-0.360_sig_3.321_dft_opt.xyz,True,True,-284.255866133431,0.10115584874898786,63.47625344688387 +216,15,14,-0.3600000000000003,3.3916666666666666,1.5158333333333331,1.8758333333333332,1.5158333350842212,1.8758333333333332,1.5158333667041277,1.8758333579798325,-484.8490539181618,True,grid_0216_s_-0.360_sig_3.392_dft_opt.xyz,True,True,-284.24966403666,0.10735794551999334,67.36812792974597 +217,15,15,-0.3600000000000003,3.4624999999999995,1.5512499999999996,1.91125,1.551250003764583,1.91125,1.5512500313042232,1.9112499714016018,-484.71811254397886,True,grid_0217_s_-0.360_sig_3.462_dft_opt.xyz,True,True,-284.243324368316,0.11369761386401933,71.3463298780402 +218,15,16,-0.3600000000000003,3.533333333333333,1.5866666666666664,1.9466666666666668,1.5866666670672671,1.946666666666667,1.5866667021058338,1.9466666995893682,-484.5852978525604,True,grid_0218_s_-0.360_sig_3.533_dft_opt.xyz,True,True,-284.2368991241,0.12012285808003753,75.37823149676076 +219,15,17,-0.3600000000000003,3.604166666666666,1.6220833333333329,1.9820833333333328,1.6220833318376222,1.9820833333333332,1.6220833398332517,1.9820833364388355,-484.4531138096357,True,grid_0219_s_-0.360_sig_3.604_dft_opt.xyz,True,True,-284.230434619058,0.12658736312204155,79.43476965574696 +220,15,18,-0.3600000000000003,3.675,1.6574999999999998,2.0175,1.6574999970838504,2.0175000000000005,1.6575000023309587,2.0174999933821898,-484.3197808577387,True,grid_0220_s_-0.360_sig_3.675_dft_opt.xyz,True,True,-284.223959874165,0.13306210801499674,83.497733418218 +221,15,19,-0.3600000000000003,3.7458333333333327,1.6929166666666662,2.0529166666666665,1.6929166630288268,2.0529166666666665,1.692916635258078,2.052916739420809,-484.1883473671451,True,grid_0221_s_-0.360_sig_3.746_dft_opt.xyz,True,True,-284.225452206901,0.13156977527899016,82.56128048791938 +222,15,20,-0.3600000000000003,3.8166666666666655,1.728333333333333,2.0883333333333334,1.7283333351756698,2.0883333333333334,1.7283333157291065,2.0883333542694102,-484.05919738141785,True,grid_0222_s_-0.360_sig_3.817_dft_opt.xyz,True,True,-284.219507850702,0.13751413147804215,86.29142032003021 +223,15,21,-0.3600000000000003,3.8874999999999993,1.7637499999999997,2.12375,1.76375000278372,2.12375,1.763750007877135,2.1237499724125755,-483.9303538837831,True,grid_0223_s_-0.360_sig_3.887_dft_opt.xyz,True,True,-284.213635421014,0.14338656116603943,89.97642558501792 +224,15,22,-0.3600000000000003,3.958333333333333,1.7991666666666664,2.1591666666666667,1.7991666705726552,2.1591666666666667,1.7991666709956553,2.159166656167574,-483.8038814560125,True,grid_0224_s_-0.360_sig_3.958_dft_opt.xyz,True,True,-284.207845080587,0.1491769015930231,93.60991906100075 +225,15,23,-0.3600000000000003,4.029166666666666,1.8345833333333328,2.194583333333333,1.8345833384306989,2.1945833333333327,1.834583349121588,2.194583270474833,-483.6801325588919,True,grid_0225_s_-0.360_sig_4.029_dft_opt.xyz,True,True,-284.202151927543,0.15487005463700143,97.18242653338834 +226,15,24,-0.3600000000000003,4.1,1.87,2.23,1.8700000062107704,2.23,1.8700000229166402,2.229999935759156,-483.5593894825506,True,grid_0226_s_-0.360_sig_4.100_dft_opt.xyz,True,True,-284.196574291763,0.16044769041701556,100.68244582822052 +227,16,0,-0.2400000000000002,2.4,1.0799999999999998,1.32,1.080000008295576,1.3200000000000005,1.0800000249093313,1.320000042074471,-485.1604851842056,True,grid_0227_s_-0.240_sig_2.400_dft_opt.xyz,True,True,-284.265313998536,0.09170798364402799,57.547628583851385 +228,16,1,-0.2400000000000002,2.470833333333333,1.1154166666666665,1.3554166666666667,1.1154166698282184,1.355416666666667,1.1154166983197287,1.3554167523549403,-485.3052442684237,True,grid_0228_s_-0.240_sig_2.471_dft_opt.xyz,True,True,-284.272822695297,0.08419928688300615,52.83585022844326 +229,16,2,-0.2400000000000002,2.5416666666666665,1.1508333333333332,1.3908333333333334,1.1508333280729357,1.3908333333333334,1.1508333052772985,1.3908333410291989,-485.4029588533061,True,grid_0229_s_-0.240_sig_2.542_dft_opt.xyz,True,True,-284.277607913974,0.07941406820600605,49.83308017316201 +230,16,3,-0.2400000000000002,2.6125,1.1862499999999998,1.42625,1.1862499975495964,1.42625,1.1862500583642415,1.4262499835026092,-485.458051518955,True,grid_0230_s_-0.240_sig_2.612_dft_opt.xyz,True,True,-284.280149408116,0.07687257406399794,48.23826852077605 +231,16,4,-0.2400000000000002,2.683333333333333,1.2216666666666665,1.461666666666667,1.2216666667779603,1.461666666666667,1.2216666545305757,1.4616666783019148,-485.4763692939568,True,grid_0231_s_-0.240_sig_2.683_dft_opt.xyz,True,True,-284.280856110159,0.0761658720210221,47.79480629346896 +232,16,5,-0.2400000000000002,2.7541666666666664,1.257083333333333,1.497083333333333,1.257083334419868,1.4970833333333335,1.2570833152129404,1.4970833937611865,-485.4652483154773,True,grid_0232_s_-0.240_sig_2.754_dft_opt.xyz,True,True,-284.280066546672,0.07695543550801176,48.29026486192927 +233,16,6,-0.2400000000000002,2.825,1.2924999999999998,1.5325,1.2925000001836888,1.5325000000000002,1.2924999850411607,1.5325000347831828,-485.4294732890255,True,grid_0233_s_-0.240_sig_2.825_dft_opt.xyz,True,True,-284.278051200228,0.07897078195202312,49.55491384906578 +234,16,7,-0.2400000000000002,2.895833333333333,1.3279166666666664,1.5679166666666666,1.3279166666795743,1.5679166666666668,1.3279166476295587,1.5679166891882124,-485.3731006296586,True,grid_0234_s_-0.240_sig_2.896_dft_opt.xyz,True,True,-284.275050441754,0.08197154042602506,51.43791822087712 +235,16,8,-0.2400000000000002,2.9666666666666663,1.363333333333333,1.6033333333333333,1.3633333333333717,1.6033333333333335,1.3633333389668525,1.6033333504928806,-485.30005357262337,True,grid_0235_s_-0.240_sig_2.967_dft_opt.xyz,True,True,-284.271255787675,0.08576619450502676,53.81909960624288 +236,16,9,-0.2400000000000002,3.0375,1.3987499999999995,1.63875,1.3987499999999526,1.6387499999999997,1.3987500346787323,1.6387500744933945,-485.2128968175135,True,grid_0236_s_-0.240_sig_3.037_dft_opt.xyz,True,True,-284.266823893766,0.090198088414013,56.60015502217429 +237,16,10,-0.2400000000000002,3.108333333333333,1.4341666666666664,1.6741666666666666,1.4341666666722803,1.6741666666666666,1.434166716897801,1.6741667145928438,-485.1143940110142,True,grid_0237_s_-0.240_sig_3.108_dft_opt.xyz,True,True,-284.26188173889,0.09514024329001813,59.70140402915466 +238,16,11,-0.2400000000000002,3.1791666666666663,1.469583333333333,1.7095833333333332,1.4695833334173984,1.7095833333333337,1.469583339900419,1.7095834047406997,-485.0059034351714,True,grid_0238_s_-0.240_sig_3.179_dft_opt.xyz,True,True,-284.256524686925,0.10049729525502471,63.063004890244635 +239,16,12,-0.2400000000000002,3.25,1.505,1.745,1.5050000002586923,1.7450000000000003,1.505000036426844,1.745000038697824,-484.89089974808826,True,grid_0239_s_-0.240_sig_3.250_dft_opt.xyz,True,True,-284.250851072346,0.10617090983402022,66.62325179074685 +240,16,13,-0.2400000000000002,3.320833333333333,1.5404166666666663,1.7804166666666663,1.5404166673864377,1.780416666666666,1.5404167076950497,1.7804167090174394,-484.7699509499505,True,grid_0240_s_-0.240_sig_3.321_dft_opt.xyz,True,True,-284.244940209656,0.1120817725239931,70.33237412859093 +241,16,14,-0.2400000000000002,3.3916666666666666,1.5758333333333332,1.8158333333333332,1.5758333338539374,1.815833333333333,1.5758333241367564,1.8158333972303655,-484.6458520752515,True,grid_0241_s_-0.240_sig_3.392_dft_opt.xyz,True,True,-284.238871882783,0.11815009939704169,74.14030673314062 +242,16,15,-0.2400000000000002,3.4624999999999995,1.6112499999999996,1.85125,1.61124999705295,1.85125,1.6112500414679023,1.8512500320602452,-484.5201714172703,True,grid_0242_s_-0.240_sig_3.462_dft_opt.xyz,True,True,-284.232689101254,0.12433288092603334,78.02006071864523 +243,16,16,-0.2400000000000002,3.533333333333333,1.6466666666666665,1.8866666666666667,1.6466666663703122,1.8866666666666665,1.6466667220683755,1.8866666786805328,-484.391939390842,True,grid_0243_s_-0.240_sig_3.533_dft_opt.xyz,True,True,-284.226431171527,0.13059081065301825,81.94697091034936 +244,16,17,-0.2400000000000002,3.604166666666666,1.682083333333333,1.9220833333333327,1.682083332715124,1.922083333333333,1.6820833684494736,1.9220833685697782,-484.2632790416562,True,grid_0244_s_-0.240_sig_3.604_dft_opt.xyz,True,True,-284.220137158521,0.13688482365898835,85.89652370147198 +245,16,18,-0.2400000000000002,3.675,1.7174999999999998,1.9575,1.7174999991243871,1.9575,1.7175000373242801,1.9575000234582332,-484.1360173206076,True,grid_0245_s_-0.240_sig_3.675_dft_opt.xyz,True,True,-284.213846228984,0.14317575319603293,89.84414158663084 +246,16,19,-0.2400000000000002,3.7458333333333327,1.7529166666666662,1.9929166666666664,1.7529166639917604,1.9929166666666664,1.752916697908655,1.9929167504968837,-484.00974637774976,True,grid_0246_s_-0.240_sig_3.746_dft_opt.xyz,True,True,-284.20758891751,0.1494330646700064,93.77066381871292 +247,16,20,-0.2400000000000002,3.8166666666666655,1.788333333333333,2.0283333333333333,1.7883333251240496,2.0283333333333333,1.7883333583152514,2.0283333970172834,-483.8843809335835,True,grid_0247_s_-0.240_sig_3.817_dft_opt.xyz,True,True,-284.201383253017,0.1556387291630017,97.66477708092447 +248,16,21,-0.2400000000000002,3.8874999999999993,1.8237499999999995,2.06375,1.8237499983928824,2.0637499999999998,1.8237500212413618,2.0637500587599438,-483.7611212549769,True,grid_0248_s_-0.240_sig_3.887_dft_opt.xyz,True,True,-284.195240660496,0.1617813216840318,101.51931208318 +249,16,22,-0.2400000000000002,3.958333333333333,1.8591666666666664,2.099166666666666,1.859166663794515,2.099166666666667,1.8591666782647078,2.099166714927268,-483.64035412192334,True,grid_0249_s_-0.240_sig_3.958_dft_opt.xyz,True,True,-284.189176300655,0.16784568152502288,105.3247553375297 +250,16,23,-0.2400000000000002,4.029166666666666,1.8945833333333328,2.134583333333333,1.894583321974724,2.134583333333333,1.8945832926089123,2.1345833812157093,-483.52323419863774,True,grid_0250_s_-0.240_sig_4.029_dft_opt.xyz,True,True,-284.183206315387,0.1738156667930184,109.07097765321402 +251,16,24,-0.2400000000000002,4.1,1.93,2.17,1.9299999929161724,2.17,1.9299999675180983,2.1699999568265858,-483.4083980956916,True,grid_0251_s_-0.240_sig_4.100_dft_opt.xyz,True,True,-284.177342622153,0.17967936002702345,112.75050071055188 +252,17,0,-0.1200000000000001,2.4,1.14,1.26,1.1400000137188842,1.2599999999999998,1.1400000387583764,1.2600000583232314,-485.10791019748586,True,grid_0252_s_-0.120_sig_2.400_dft_opt.xyz,True,True,-284.261927462395,0.09509451978499328,59.67271209656419 +253,17,1,-0.1200000000000001,2.470833333333333,1.1754166666666666,1.2954166666666669,1.1754166726049815,1.2954166666666669,1.1754167064901595,1.295416722801601,-485.22141097929085,True,grid_0253_s_-0.120_sig_2.471_dft_opt.xyz,True,True,-284.268225193208,0.08879678897199028,55.7208263463057 +254,17,2,-0.1200000000000001,2.5416666666666665,1.2108333333333332,1.330833333333333,1.210833334360905,1.330833333333333,1.2108333257122061,1.330833361936191,-485.2982716317592,True,grid_0254_s_-0.120_sig_2.542_dft_opt.xyz,True,True,-284.272050786286,0.08497119589401336,53.32023044596497 +255,17,3,-0.1200000000000001,2.6125,1.24625,1.36625,1.2462500039278388,1.36625,1.2462500550170867,1.3662500386124246,-485.33905773638986,True,grid_0255_s_-0.120_sig_2.612_dft_opt.xyz,True,True,-284.273841390543,0.08318059163701719,52.19660931040215 +256,17,4,-0.1200000000000001,2.683333333333333,1.2816666666666665,1.4016666666666666,1.2816666681014894,1.4016666666666666,1.281666679247674,1.4016666792954082,-485.3504016641906,True,grid_0256_s_-0.120_sig_2.683_dft_opt.xyz,True,True,-284.273967733501,0.08305424867899092,52.11732790725951 +257,17,5,-0.1200000000000001,2.7541666666666664,1.3170833333333332,1.4370833333333333,1.317083333929551,1.4370833333333335,1.3170833509505808,1.4370833460984396,-485.3336404298519,True,grid_0257_s_-0.120_sig_2.754_dft_opt.xyz,True,True,-284.272740644117,0.08428133806302185,52.88733812126117 +258,17,6,-0.1200000000000001,2.825,1.3524999999999998,1.4725,1.352500000108779,1.4725,1.352499987233259,1.4725000289425587,-485.29395074633567,True,grid_0258_s_-0.120_sig_2.825_dft_opt.xyz,True,True,-284.270410034153,0.08661194802704131,54.34981795402924 +259,17,7,-0.1200000000000001,2.895833333333333,1.3879166666666665,1.5079166666666666,1.3879166666732503,1.5079166666666668,1.3879166727603123,1.5079167223492058,-485.2352418092785,True,grid_0259_s_-0.120_sig_2.896_dft_opt.xyz,True,True,-284.26719264231,0.08982933986999342,56.368761817255034 +260,17,8,-0.1200000000000001,2.9666666666666663,1.4233333333333331,1.5433333333333332,1.4233333333333713,1.5433333333333332,1.4233333358609774,1.5433333655341894,-485.1597996920784,True,grid_0260_s_-0.120_sig_2.967_dft_opt.xyz,True,True,-284.263264331945,0.0937576502350339,58.833813788378215 +261,17,9,-0.1200000000000001,3.0375,1.4587499999999998,1.57875,1.458749999987676,1.5787499999999997,1.4587500552730244,1.578750041275257,-485.0704538635711,True,grid_0261_s_-0.120_sig_3.037_dft_opt.xyz,True,True,-284.258753413849,0.09826856833103648,61.664457630342504 +262,17,10,-0.1200000000000001,3.108333333333333,1.4941666666666664,1.6141666666666663,1.4941666665093276,1.6141666666666663,1.4941667098220637,1.614166667785012,-484.9714902079765,True,grid_0262_s_-0.120_sig_3.108_dft_opt.xyz,True,True,-284.253765494786,0.10325648739399185,64.79442409820695 +263,17,11,-0.1200000000000001,3.1791666666666663,1.529583333333333,1.6495833333333332,1.5295833336210136,1.6495833333333327,1.5295834014408807,1.6495834123913045,-484.8630796655796,True,grid_0263_s_-0.120_sig_3.179_dft_opt.xyz,True,True,-284.248401081816,0.1086209003640306,68.16064405969324 +264,17,12,-0.1200000000000001,3.25,1.565,1.685,1.565000000044108,1.6850000000000005,1.5650000411986318,1.685000015920271,-484.748838014102,True,grid_0264_s_-0.120_sig_3.250_dft_opt.xyz,True,True,-284.242755273871,0.1142667083090032,71.70344203390427 +265,17,13,-0.1200000000000001,3.320833333333333,1.6004166666666664,1.7204166666666665,1.6004166668588664,1.7204166666666665,1.6004167143351962,1.7204167564253063,-484.6292473339745,True,grid_0265_s_-0.120_sig_3.321_dft_opt.xyz,True,True,-284.236893914565,0.1201280676150418,75.3815005293314 +266,17,14,-0.1200000000000001,3.3916666666666666,1.6358333333333333,1.7558333333333334,1.635833333142244,1.7558333333333334,1.6358333510031438,1.7558333582487893,-484.5078949275509,True,grid_0266_s_-0.120_sig_3.392_dft_opt.xyz,True,True,-284.230897842218,0.1261241399620303,79.14409273423446 +267,17,15,-0.1200000000000001,3.4624999999999995,1.6712499999999997,1.7912499999999998,1.6712499996353096,1.79125,1.6712500261089522,1.7912500079277813,-484.3831051930675,True,grid_0267_s_-0.120_sig_3.462_dft_opt.xyz,True,True,-284.224800901422,0.13222108075802907,82.9699808465255 +268,17,16,-0.1200000000000001,3.533333333333333,1.7066666666666666,1.8266666666666669,1.7066666660277572,1.8266666666666669,1.7066666629335494,1.8266666989714178,-484.2572835272284,True,grid_0268_s_-0.120_sig_3.533_dft_opt.xyz,True,True,-284.218642886577,0.13837909560299977,86.83419350316582 +269,17,17,-0.1200000000000001,3.604166666666666,1.742083333333333,1.862083333333333,1.742083332395586,1.862083333333333,1.7420833622064842,1.8620833406250181,-484.1313353406367,True,grid_0269_s_-0.120_sig_3.604_dft_opt.xyz,True,True,-284.212463674014,0.1445583081660402,90.71170792872343 +270,17,18,-0.1200000000000001,3.675,1.7775,1.8975,1.7774999988553164,1.8975,1.7775000126207212,1.8975000373954325,-484.0060235995959,True,grid_0270_s_-0.120_sig_3.675_dft_opt.xyz,True,True,-284.206292142897,0.15072983928303074,94.58440217411021 +271,17,19,-0.1200000000000001,3.7458333333333327,1.8129166666666665,1.9329166666666664,1.812916664099042,1.9329166666666664,1.812916681465072,1.932916682607352,-483.8830619922069,True,grid_0271_s_-0.120_sig_3.746_dft_opt.xyz,True,True,-284.20015103641,0.1568709457700379,98.43800467593758 +272,17,20,-0.1200000000000001,3.8166666666666655,1.8483333333333327,1.9683333333333333,1.8483333293590003,1.968333333333333,1.8483333031421803,1.968333368993009,-483.7609900950012,True,grid_0272_s_-0.120_sig_3.817_dft_opt.xyz,True,True,-284.194056450548,0.16296553163203953,102.26241504483461 +273,17,21,-0.1200000000000001,3.8874999999999993,1.88375,2.00375,1.883749995779692,2.00375,1.8837500125576825,2.003750072940535,-483.6420497499172,True,grid_0273_s_-0.120_sig_3.887_dft_opt.xyz,True,True,-284.188028293625,0.16899368855501962,106.04514062514369 +274,17,22,-0.1200000000000001,3.958333333333333,1.9191666666666665,2.0391666666666666,1.919166661356208,2.039166666666666,1.9191666745666487,2.039166755444391,-483.52495191948657,True,grid_0274_s_-0.120_sig_3.958_dft_opt.xyz,True,True,-284.182088257476,0.174933724704033,109.77256958492688 +275,17,23,-0.1200000000000001,4.029166666666666,1.954583333333333,2.074583333333333,1.9545833266893216,2.074583333333333,1.9545833666183496,2.0745834514335844,-483.4107616017712,True,grid_0275_s_-0.120_sig_4.029_dft_opt.xyz,True,True,-284.17625065373,0.18077132845002097,113.43572124136057 +276,17,24,-0.1200000000000001,4.1,1.99,2.11,1.9899999912238029,2.1100000000000008,1.9899999728801718,2.1100000775717196,-483.2997040743461,True,grid_0276_s_-0.120_sig_4.100_dft_opt.xyz,True,True,-284.170514893719,0.1865070884610418,117.03496498922841 +277,18,0,0.0,2.4,1.2,1.2,1.2000000026929891,1.2,1.1999999984985978,1.2000000238070245,-485.1009828158146,True,grid_0277_s_+0.000_sig_2.400_dft_opt.xyz,True,True,-284.26038590655,0.09663607562998777,60.64005299409558 +278,18,1,0.0,2.470833333333333,1.2354166666666666,1.2354166666666666,1.235416655600966,1.2354166666666666,1.2354166834435112,1.2354166935959492,-485.1958333736525,True,grid_0278_s_+0.000_sig_2.471_dft_opt.xyz,True,True,-284.266003015581,0.09101896659899467,57.11526386030201 +279,18,2,0.0,2.5416666666666665,1.2708333333333333,1.2708333333333333,1.2708333397838094,1.2708333333333337,1.270833293559023,1.270833308354238,-485.2615350584256,True,grid_0279_s_+0.000_sig_2.542_dft_opt.xyz,True,True,-284.269279827443,0.08774215473704317,55.05903337220509 +280,18,3,0.0,2.6125,1.30625,1.30625,1.3062500007604947,1.3062499999999997,1.3062500091731881,1.3062499649492871,-485.29622119692647,True,grid_0280_s_+0.000_sig_2.612_dft_opt.xyz,True,True,-284.270636758521,0.0863852236590219,54.2075462650961 +281,18,4,0.0,2.683333333333333,1.3416666666666666,1.3416666666666666,1.3416666672010815,1.3416666666666666,1.3416666741619443,1.3416667238777968,-485.3012786833537,True,grid_0281_s_+0.000_sig_2.683_dft_opt.xyz,True,True,-284.270409011756,0.08661297042402794,54.3504595178246 +282,18,5,0.0,2.7541666666666664,1.3770833333333332,1.3770833333333332,1.3770833334824313,1.3770833333333337,1.3770833305855013,1.3770833882859297,-485.279854299856,True,grid_0282_s_+0.000_sig_2.754_dft_opt.xyz,True,True,-284.268891463312,0.08813051886801304,55.30273554377498 +283,18,6,0.0,2.825,1.4125,1.4125,1.4125000001225476,1.4125,1.412499997601519,1.4125000558645555,-485.2370870701592,True,grid_0283_s_+0.000_sig_2.825_dft_opt.xyz,True,True,-284.266345551292,0.09067643088803834,56.900319456471976 +284,18,7,0.0,2.895833333333333,1.4479166666666663,1.4479166666666663,1.447916666676218,1.4479166666666663,1.4479166916143051,1.4479167277677765,-485.17435499164384,True,grid_0284_s_+0.000_sig_2.896_dft_opt.xyz,True,True,-284.262971962788,0.0940500193920002,59.0172782042984 +285,18,8,0.0,2.9666666666666663,1.4833333333333332,1.4833333333333332,1.4833333333305532,1.483333333333333,1.4833333717244046,1.4833333615422013,-485.0973592252872,True,grid_0285_s_+0.000_sig_2.967_dft_opt.xyz,True,True,-284.258907447907,0.09811453427300876,61.56779979960173 +286,18,9,0.0,3.0375,1.5187499999999998,1.5187499999999998,1.5187500000003211,1.5187499999999996,1.5187500337776252,1.5187500528462854,-485.0064465624029,True,grid_0286_s_+0.000_sig_3.037_dft_opt.xyz,True,True,-284.254276210039,0.1027457721410201,64.47394543841864 +287,18,10,0.0,3.108333333333333,1.5541666666666665,1.5541666666666665,1.5541666667296512,1.5541666666666667,1.5541667245536017,1.554166743571985,-484.9046543910529,True,grid_0287_s_+0.000_sig_3.108_dft_opt.xyz,True,True,-284.249201876083,0.10782010609699455,67.65813807035269 +288,18,11,0.0,3.1791666666666663,1.5895833333333331,1.5895833333333331,1.5895833338413476,1.5895833333333331,1.5895833765926464,1.58958335547872,-484.7952699473198,True,grid_0288_s_+0.000_sig_3.179_dft_opt.xyz,True,True,-284.24379110788,0.11323087430002943,71.05344637971645 +289,18,12,0.0,3.25,1.625,1.625,1.6250000000212823,1.6250000000000002,1.6250000084326497,1.6250000358195864,-484.6793676925495,True,grid_0289_s_+0.000_sig_3.250_dft_opt.xyz,True,True,-284.238122088432,0.1188998937479937,74.610809791962 +290,18,13,0.0,3.320833333333333,1.6604166666666664,1.6604166666666664,1.66041666675591,1.6604166666666669,1.6604167464430424,1.66041672556604,-484.5589991999856,True,grid_0290_s_+0.000_sig_3.321_dft_opt.xyz,True,True,-284.232246255626,0.12477572655399172,78.29795054573653 +291,18,14,0.0,3.3916666666666666,1.6958333333333333,1.6958333333333333,1.6958333346732002,1.695833333333333,1.695833409125793,1.6958333467999005,-484.43635299845886,True,grid_0291_s_+0.000_sig_3.392_dft_opt.xyz,True,True,-284.226231866321,0.13079011585904254,82.07203681535971 +292,18,15,0.0,3.4624999999999995,1.7312499999999995,1.7312499999999995,1.7312500010931116,1.7312499999999995,1.7312500264057293,1.7312500020540746,-484.3112913938917,True,grid_0292_s_+0.000_sig_3.462_dft_opt.xyz,True,True,-284.220130554338,0.13689142784198793,85.90066788887266 +293,18,16,0.0,3.533333333333333,1.7666666666666666,1.7666666666666666,1.7666666654691343,1.7666666666666664,1.7666666790338308,1.7666666611107968,-484.18548543488566,True,grid_0293_s_+0.000_sig_3.533_dft_opt.xyz,True,True,-284.213986487028,0.14303549515199165,89.75612833518137 +294,18,17,0.0,3.604166666666666,1.802083333333333,1.802083333333333,1.8020833329077317,1.802083333333333,1.8020833304114185,1.8020833721650467,-484.0598153481632,True,grid_0294_s_+0.000_sig_3.604_dft_opt.xyz,True,True,-284.207825328482,0.14919665369802715,93.62231369402348 +295,18,18,0.0,3.675,1.8375,1.8375,1.837500001230861,1.8375,1.8375000269748072,1.837500072679925,-483.9359844829627,True,grid_0295_s_+0.000_sig_3.675_dft_opt.xyz,True,True,-284.201670436614,0.15535154556602038,97.48456665302317 +296,18,19,0.0,3.7458333333333327,1.8729166666666663,1.8729166666666663,1.8729166698779969,1.872916666666666,1.872916708090485,1.872916729733361,-483.8128287305028,True,grid_0296_s_+0.000_sig_3.746_dft_opt.xyz,True,True,-284.195553492496,0.16146848968401173,101.32300703937729 +297,18,20,0.0,3.8166666666666655,1.9083333333333328,1.9083333333333328,1.9083333403855816,1.9083333333333328,1.9083333628331476,1.9083334152134104,-483.69169426243656,True,grid_0297_s_+0.000_sig_3.817_dft_opt.xyz,True,True,-284.18948513361,0.16753684857002327,105.13095973236453 +298,18,21,0.0,3.8874999999999993,1.94375,1.94375,1.943750001489576,1.94375,1.9437500019494858,1.9437500617203256,-483.5729995552725,True,grid_0298_s_+0.000_sig_3.887_dft_opt.xyz,True,True,-284.183488641244,0.1735333409359896,108.89381550315545 +299,18,22,0.0,3.958333333333333,1.9791666666666663,1.9791666666666663,1.979166664651455,1.9791666666666663,1.9791666854365992,1.9791667247039015,-483.4580559195922,True,grid_0299_s_+0.000_sig_3.958_dft_opt.xyz,True,True,-284.177589571808,0.17943241037198732,112.59553746240009 +300,18,23,0.0,4.029166666666666,2.014583333333333,2.014583333333333,2.0145833294172646,2.014583333333333,2.0145833155520414,2.0145833762538103,-483.3453046958617,True,grid_0300_s_+0.000_sig_4.029_dft_opt.xyz,True,True,-284.171785584869,0.18523639731103003,116.2375942539879 +301,18,24,0.0,4.1,2.05,2.05,2.0499999925330905,2.0500000000000003,2.0500000287128763,2.0500000827078284,-483.2358156061218,True,grid_0301_s_+0.000_sig_4.100_dft_opt.xyz,True,True,-284.166091928204,0.19093005397598972,119.8104177533126 +302,19,0,0.1199999999999996,2.4,1.2599999999999998,1.14,1.259999988392495,1.14,1.2600000319536624,1.1399999890213413,-485.1487688228444,True,grid_0302_s_+0.120_sig_2.400_dft_opt.xyz,True,True,-284.261293997954,0.09572798422601636,60.070217034788264 +303,19,1,0.1199999999999996,2.470833333333333,1.2954166666666664,1.1754166666666668,1.2954166643165834,1.175416666666667,1.2954166407842187,1.1754167352643021,-485.2396772699895,True,grid_0303_s_+0.120_sig_2.471_dft_opt.xyz,True,True,-284.266738533451,0.09028344872899652,56.65371942853546 +304,19,2,0.1199999999999996,2.5416666666666665,1.330833333333333,1.2108333333333334,1.330833334503752,1.2108333333333334,1.3308333480925543,1.2108333420447197,-485.3007153955854,True,grid_0304_s_+0.120_sig_2.542_dft_opt.xyz,True,True,-284.269828049946,0.08719393223401539,54.715018557660585 +305,19,3,0.1199999999999996,2.6125,1.3662499999999995,1.24625,1.3662500041636478,1.24625,1.3662500059455542,1.2462500380896389,-485.3312826496698,True,grid_0305_s_+0.120_sig_2.612_dft_opt.xyz,True,True,-284.270992934597,0.08602904758299701,53.98404240295586 +306,19,4,0.1199999999999996,2.683333333333333,1.4016666666666664,1.2816666666666667,1.4016666674201748,1.2816666666666665,1.4016666783681275,1.281666702527961,-485.3319664834818,True,grid_0306_s_+0.120_sig_2.683_dft_opt.xyz,True,True,-284.270594899306,0.08642708287402456,54.23381331908711 +307,19,5,0.1199999999999996,2.7541666666666664,1.437083333333333,1.3170833333333334,1.4370833346900798,1.3170833333333332,1.4370833735236601,1.317083356602972,-485.3068395727661,True,grid_0307_s_+0.120_sig_2.754_dft_opt.xyz,True,True,-284.268928629362,0.08809335281802078,55.27941349529133 +308,19,6,0.1199999999999996,2.825,1.4724999999999997,1.3525,1.4724999999688928,1.3525,1.4725000401047594,1.352499988435106,-485.2618696810428,True,grid_0308_s_+0.120_sig_2.825_dft_opt.xyz,True,True,-284.266227652713,0.09079432946703037,56.974301931768046 +309,19,7,0.1199999999999996,2.895833333333333,1.5079166666666663,1.387916666666667,1.5079166666634856,1.387916666666667,1.5079166995571818,1.3879167114317945,-485.19630147308914,True,grid_0309_s_+0.120_sig_2.896_dft_opt.xyz,True,True,-284.262691317557,0.09433066462298711,59.19338574559332 +310,19,8,0.1199999999999996,2.9666666666666663,1.543333333333333,1.4233333333333331,1.543333333299559,1.4233333333333331,1.5433333403458556,1.423333392743571,-485.1139140304156,True,grid_0310_s_+0.120_sig_2.967_dft_opt.xyz,True,True,-284.258478195975,0.09854378620502757,61.83715945370342 +311,19,9,0.1199999999999996,3.0375,1.5787499999999997,1.45875,1.5787500000000383,1.4587499999999995,1.5787500314448213,1.4587500452047872,-485.0186869973096,True,grid_0311_s_+0.120_sig_3.037_dft_opt.xyz,True,True,-284.253718140742,0.10330384143799165,64.82413920945201 +312,19,10,0.1199999999999996,3.108333333333333,1.6141666666666663,1.4941666666666666,1.6141666666712164,1.4941666666666669,1.6141667411896317,1.4941667051073408,-484.9132744694828,True,grid_0312_s_+0.120_sig_3.108_dft_opt.xyz,True,True,-284.248518483584,0.10850349859600783,68.08697333798719 +313,19,11,0.1199999999999996,3.1791666666666663,1.649583333333333,1.5295833333333333,1.6495833332981238,1.5295833333333333,1.6495833574022531,1.5295833865649935,-484.8005806444068,True,grid_0313_s_+0.120_sig_3.179_dft_opt.xyz,True,True,-284.242976401493,0.11404558068699089,71.56468235611449 +314,19,12,0.1199999999999996,3.25,1.6849999999999998,1.5650000000000002,1.6849999999310128,1.5650000000000004,1.685000031907398,1.5650000633618275,-484.6813911742382,True,grid_0314_s_+0.120_sig_3.250_dft_opt.xyz,True,True,-284.23718423099,0.11983775119000484,75.19932422214457 +315,19,13,0.1199999999999996,3.320833333333333,1.7204166666666665,1.6004166666666666,1.720416666361098,1.6004166666666662,1.7204167203196816,1.6004167011223904,-484.55791761187686,True,grid_0315_s_+0.120_sig_3.321_dft_opt.xyz,True,True,-284.231215572518,0.12580640966200463,78.94471396077142 +316,19,14,0.1199999999999996,3.3916666666666666,1.7558333333333331,1.6358333333333337,1.7558333330206377,1.6358333333333337,1.7558333909785722,1.6358334013412572,-484.4332605581616,True,grid_0316_s_+0.120_sig_3.392_dft_opt.xyz,True,True,-284.225116632208,0.1319053499719871,82.77185678703077 +317,19,15,0.1199999999999996,3.4624999999999995,1.7912499999999996,1.67125,1.791249999368309,1.6712499999999997,1.7912500714915314,1.6712500048923764,-484.3056074834586,True,grid_0317_s_+0.120_sig_3.462_dft_opt.xyz,True,True,-284.218924419912,0.13809756226800118,86.65752866818963 +318,19,16,0.1199999999999996,3.533333333333333,1.8266666666666664,1.7066666666666668,1.82666666554263,1.706666666666667,1.8266667268524641,1.706666661646164,-484.17742700398657,True,grid_0318_s_+0.120_sig_3.533_dft_opt.xyz,True,True,-284.212681148552,0.1443408336280072,90.57524059574023 +319,19,17,0.1199999999999996,3.604166666666666,1.8620833333333329,1.7420833333333332,1.86208333151072,1.742083333333333,1.8620833744558059,1.7420833090755723,-484.0496104090256,True,grid_0319_s_+0.120_sig_3.604_dft_opt.xyz,True,True,-284.206430353822,0.15059162835802908,94.49767350925265 +320,19,18,0.1199999999999996,3.675,1.8975,1.7775,1.8974999972124864,1.7775,1.897499986346182,1.777500004395764,-483.9229048882228,True,grid_0320_s_+0.120_sig_3.675_dft_opt.xyz,True,True,-284.200202806152,0.15681917602802287,98.40551867235332 +321,19,19,0.1199999999999996,3.7458333333333327,1.9329166666666664,1.8129166666666665,1.932916662562281,1.8129166666666665,1.9329166889603493,1.8129167119848195,-483.7979317972891,True,grid_0321_s_+0.120_sig_3.746_dft_opt.xyz,True,True,-284.194016688355,0.16300529382499462,102.28736619762346 +322,19,20,0.1199999999999996,3.8166666666666655,1.968333333333333,1.8483333333333332,1.968333327529286,1.8483333333333327,1.9683334356194526,1.8483332910596686,-483.67520265335264,True,grid_0322_s_+0.120_sig_3.817_dft_opt.xyz,True,True,-284.187887234535,0.16913474764498915,106.13365654050229 +323,19,21,0.1199999999999996,3.8874999999999993,2.0037499999999997,1.88375,2.003749994673831,1.88375,2.003750082198703,1.8837500086023231,-483.556096731396,True,grid_0323_s_+0.120_sig_3.887_dft_opt.xyz,True,True,-284.181826332722,0.17519564945803268,109.93692984955332 +324,19,22,0.1199999999999996,3.958333333333333,2.0391666666666666,1.919166666666667,2.0391666588066517,1.919166666666667,2.0391667362648724,1.9191666544692152,-483.4391322685078,True,grid_0324_s_+0.120_sig_3.958_dft_opt.xyz,True,True,-284.175862927292,0.18115905488804174,113.67902325456333 +325,19,23,0.1199999999999996,4.029166666666666,2.074583333333333,1.954583333333333,2.074583321888406,1.954583333333333,2.0745833790951917,1.9545833353881175,-483.32543218175584,True,grid_0325_s_+0.120_sig_4.029_dft_opt.xyz,True,True,-284.170004612722,0.18701736945803304,117.35517114927478 +326,19,24,0.1199999999999996,4.1,2.1099999999999994,1.99,2.10999999776956,1.99,2.110000063868202,1.990000009289476,-483.2151986089354,True,grid_0326_s_+0.120_sig_4.100_dft_opt.xyz,True,True,-284.164255662962,0.19276631921803755,120.96269158959039 +327,20,0,0.2399999999999997,2.4,1.3199999999999998,1.08,1.3200000097920197,1.0799999999999998,1.320000067026286,1.0800000348365197,-485.2412885454007,True,grid_0327_s_+0.240_sig_2.400_dft_opt.xyz,True,True,-284.264184947171,0.09283703500904039,58.25611901210054 +328,20,1,0.2399999999999997,2.470833333333333,1.3554166666666665,1.1154166666666667,1.355416655002306,1.1154166666666665,1.3554167247363735,1.1154167296440842,-485.3412972305667,True,grid_0328_s_+0.240_sig_2.471_dft_opt.xyz,True,True,-284.270021186679,0.08700079550101236,54.59382342791159 +329,20,2,0.2399999999999997,2.5416666666666665,1.3908333333333331,1.1508333333333334,1.390833328060438,1.1508333333333336,1.3908333324077669,1.1508333427880157,-485.4057647334607,True,grid_0329_s_+0.240_sig_2.542_dft_opt.xyz,True,True,-284.273366461039,0.08365552114099728,52.49463207366175 +330,20,3,0.2399999999999997,2.6125,1.4262499999999998,1.18625,1.4262500043246689,1.18625,1.4262500193394483,1.1862500419924409,-485.4359421967685,True,grid_0330_s_+0.240_sig_2.612_dft_opt.xyz,True,True,-284.27467225926,0.0823497229200143,51.675231318780185 +331,20,4,0.2399999999999997,2.683333333333333,1.4616666666666664,1.221666666666667,1.4616666672332648,1.221666666666667,1.4616666931028965,1.2216667018084117,-485.43560727697576,True,grid_0331_s_+0.240_sig_2.683_dft_opt.xyz,True,True,-284.274313198526,0.08270878365402723,51.90054533113735 +332,20,5,0.2399999999999997,2.7541666666666664,1.497083333333333,1.257083333333333,1.4970833336732643,1.257083333333333,1.4970833555664624,1.257083380023014,-485.4080272906563,True,grid_0332_s_+0.240_sig_2.754_dft_opt.xyz,True,True,-284.272609149357,0.08441283282303402,52.96985232895847 +333,20,6,0.2399999999999997,2.825,1.5324999999999998,1.2925,1.5325000007896483,1.2924999999999998,1.5325000299031635,1.2925000297138431,-485.3597394192858,True,grid_0333_s_+0.240_sig_2.825_dft_opt.xyz,True,True,-284.269828772554,0.0871932096260366,54.71456511430786 +334,20,7,0.2399999999999997,2.895833333333333,1.5679166666666664,1.3279166666666666,1.5679166668656954,1.3279166666666666,1.5679167018222266,1.327916708480408,-485.29065842017246,True,grid_0334_s_+0.240_sig_2.896_dft_opt.xyz,True,True,-284.266196771963,0.0908252102170195,56.99367989495241 +335,20,8,0.2399999999999997,2.9666666666666663,1.603333333333333,1.3633333333333333,1.6033333333442452,1.3633333333333333,1.6033333651594346,1.3633333218283483,-485.2042531176753,True,grid_0335_s_+0.240_sig_2.967_dft_opt.xyz,True,True,-284.261858484819,0.09516349736099983,59.715996179006204 +336,20,9,0.2399999999999997,3.0375,1.6387499999999997,1.39875,1.6387499999999775,1.39875,1.6387500721051853,1.3987500453549588,-485.104663136057,True,grid_0336_s_+0.240_sig_3.037_dft_opt.xyz,True,True,-284.256939792907,0.10008218927299595,62.802521953781316 +337,20,10,0.2399999999999997,3.108333333333333,1.6741666666666664,1.4341666666666666,1.674166666666259,1.4341666666666668,1.67416672685087,1.4341667437176198,-484.9938516653427,True,grid_0337_s_+0.240_sig_3.108_dft_opt.xyz,True,True,-284.25156632107,0.10545566110999971,66.17442644011243 +338,20,11,0.2399999999999997,3.1791666666666663,1.709583333333333,1.4695833333333332,1.7095833337582906,1.4695833333333337,1.709583374646592,1.469583361740886,-484.8766289669428,True,grid_0338_s_+0.240_sig_3.179_dft_opt.xyz,True,True,-284.24585090189,0.11117108029003475,69.76090612382637 +339,20,12,0.2399999999999997,3.25,1.745,1.505,1.7450000000186874,1.505,1.745000062154822,1.5050000414031424,-484.7525025394875,True,grid_0339_s_+0.240_sig_3.250_dft_opt.xyz,True,True,-284.2398747656,0.11714721658000826,73.51098826407706 +340,20,13,0.2399999999999997,3.320833333333333,1.7804166666666663,1.5404166666666663,1.780416666736306,1.5404166666666663,1.7804167370523893,1.5404166920115365,-484.6240434117389,True,grid_0340_s_+0.240_sig_3.321_dft_opt.xyz,True,True,-284.233714159167,0.12330782301302179,77.37682716676713 +341,20,14,0.2399999999999997,3.3916666666666666,1.8158333333333327,1.5758333333333334,1.815833332062464,1.5758333333333334,1.815833373042503,1.5758333584212456,-484.49507875040206,True,grid_0341_s_+0.240_sig_3.392_dft_opt.xyz,True,True,-284.227431529295,0.12959045288499738,81.31923693346364 +342,20,15,0.2399999999999997,3.4624999999999995,1.85125,1.6112499999999998,1.8512499971219831,1.6112499999999998,1.851250048558662,1.611250009054391,-484.3625213504373,True,grid_0342_s_+0.240_sig_3.462_dft_opt.xyz,True,True,-284.221069592405,0.13595238977501367,85.31141260534041 +343,20,16,0.2399999999999997,3.533333333333333,1.8866666666666665,1.6466666666666667,1.8866666664070373,1.6466666666666665,1.8866666876762244,1.6466666909110643,-484.229536811427,True,grid_0343_s_+0.240_sig_3.533_dft_opt.xyz,True,True,-284.214657755383,0.1423642267970422,89.33490108281184 +344,20,17,0.2399999999999997,3.604166666666666,1.922083333333333,1.6820833333333332,1.922083328837332,1.6820833333333332,1.9220833752740363,1.682083356630342,-484.0976896590559,True,grid_0344_s_+0.240_sig_3.604_dft_opt.xyz,True,True,-284.208234322207,0.14878765997303844,93.36566625676072 +345,20,18,0.2399999999999997,3.675,1.9575,1.7175,1.9574999994837927,1.7175,1.9575000388493673,1.7174999743889547,-483.966607000026,True,grid_0345_s_+0.240_sig_3.675_dft_opt.xyz,True,True,-284.201837743858,0.15518423832202188,97.37957977233472 +346,20,19,0.2399999999999997,3.7458333333333327,1.9929166666666664,1.7529166666666665,1.9929166657325388,1.7529166666666665,1.9929167212819665,1.7529166463102819,-483.8374745276328,True,grid_0346_s_+0.240_sig_3.746_dft_opt.xyz,True,True,-284.19549330951,0.16152867266998783,101.3607724332547 +347,20,20,0.2399999999999997,3.8166666666666655,2.0283333333333333,1.788333333333333,2.02833333176764,1.788333333333333,2.0283334131592996,1.7883333529252194,-483.7108270868701,True,grid_0347_s_+0.240_sig_3.817_dft_opt.xyz,True,True,-284.189216947819,0.167805034361038,105.29924885703538 +348,20,21,0.2399999999999997,3.8874999999999993,2.06375,1.82375,2.0637499975401705,1.8237499999999995,2.0637500660137933,1.8237499779653237,-483.5870957479766,True,grid_0348_s_+0.240_sig_3.887_dft_opt.xyz,True,True,-284.183017040497,0.17400494168299474,109.18974943987642 +349,20,22,0.2399999999999997,3.958333333333333,2.099166666666666,1.8591666666666664,2.0991666629821952,1.8591666666666669,2.099166727924442,1.859166619730419,-483.4666233851426,True,grid_0349_s_+0.240_sig_3.958_dft_opt.xyz,True,True,-284.176913843242,0.18010813893801014,113.01956353947449 +350,20,23,0.2399999999999997,4.029166666666666,2.1345833333333326,1.894583333333333,2.134583328007596,1.8945833333333328,2.1345833500537275,1.8945832929839832,-483.349675744475,True,grid_0350_s_+0.240_sig_4.029_dft_opt.xyz,True,True,-284.170913902136,0.1861080800439936,116.78458342729974 +351,20,24,0.2399999999999997,4.1,2.17,1.93,2.1699999925540365,1.93,2.1700000287456755,1.9299999413488629,-483.2364529621729,True,grid_0351_s_+0.240_sig_4.100_dft_opt.xyz,True,True,-284.165038534053,0.19198344812701862,120.47143256300589 +352,21,0,0.3599999999999999,2.4,1.38,1.02,1.3800000064143478,1.02,1.3800000161814223,1.020000014262814,-485.34854898858725,True,grid_0352_s_+0.360_sig_2.400_dft_opt.xyz,True,True,-284.267672538715,0.08934944346503926,56.067622276577474 +353,21,1,0.3599999999999999,2.470833333333333,1.4154166666666663,1.055416666666667,1.4154166626857667,1.0554166666666664,1.4154166765539966,1.0554166686471593,-485.4742968573138,True,grid_0353_s_+0.360_sig_2.471_dft_opt.xyz,True,True,-284.274642651382,0.08237933079800541,51.69381054272652 +354,21,2,0.3599999999999999,2.5416666666666665,1.4508333333333332,1.090833333333333,1.4508333387954395,1.0908333333333335,1.4508333521097123,1.0908333092353344,-485.5561519760095,True,grid_0354_s_+0.360_sig_2.542_dft_opt.xyz,True,True,-284.278812648547,0.07820933363302629,49.077097814885846 +355,21,3,0.3599999999999999,2.6125,1.4862499999999998,1.12625,1.4862500013054898,1.1262500000000002,1.4862500030824335,1.1262500188512081,-485.5940245297059,True,grid_0355_s_+0.360_sig_2.612_dft_opt.xyz,True,True,-284.280693609672,0.0763283725079873,47.89677688857949 +356,21,4,0.3599999999999999,2.683333333333333,1.5216666666666665,1.1616666666666666,1.5216666683032698,1.1616666666666666,1.5216666457519035,1.1616666882699855,-485.59681591038463,True,grid_0356_s_+0.360_sig_2.683_dft_opt.xyz,True,True,-284.280712045391,0.07630993678901632,47.88520830026404 +357,21,5,0.3599999999999999,2.7541666666666664,1.5570833333333332,1.1970833333333333,1.557083334899494,1.1970833333333335,1.5570833413834095,1.1970833087202575,-485.5706524054227,True,grid_0357_s_+0.360_sig_2.754_dft_opt.xyz,True,True,-284.279227761517,0.07779422066300867,48.81661049339332 +358,21,6,0.3599999999999999,2.825,1.5924999999999998,1.2325,1.5925000000710423,1.2325,1.5925000340809667,1.2325000212502808,-485.5191478559655,True,grid_0358_s_+0.360_sig_2.825_dft_opt.xyz,True,True,-284.276530450036,0.08049153214403759,50.50919900223814 +359,21,7,0.3599999999999999,2.895833333333333,1.6279166666666665,1.2679166666666666,1.6279166668580145,1.2679166666666666,1.627916667699036,1.2679166700281503,-485.4475223692817,True,grid_0359_s_+0.360_sig_2.896_dft_opt.xyz,True,True,-284.272879638089,0.08414234409099208,52.800118086974834 +360,21,8,0.3599999999999999,2.9666666666666663,1.663333333333333,1.3033333333333332,1.6633333333385434,1.3033333333333332,1.6633333149166953,1.303333342164242,-485.3585881571085,True,grid_0360_s_+0.360_sig_2.967_dft_opt.xyz,True,True,-284.268468953043,0.08855302913701735,55.567864740464124 +361,21,9,0.3599999999999999,3.0375,1.6987499999999998,1.33875,1.6987500000003577,1.33875,1.6987499799991186,1.338750013842046,-485.255161373638,True,grid_0361_s_+0.360_sig_3.037_dft_opt.xyz,True,True,-284.263437542101,0.09358444007904154,58.72512277448906 +362,21,10,0.3599999999999999,3.108333333333333,1.7341666666666664,1.3741666666666663,1.7341666667644309,1.3741666666666668,1.7341667013844637,1.3741666592026514,-485.1404430753212,True,grid_0362_s_+0.360_sig_3.108_dft_opt.xyz,True,True,-284.257906443561,0.09911553861900302,62.19593951029146 +363,21,11,0.3599999999999999,3.1791666666666663,1.769583333333333,1.4095833333333332,1.7695833333391098,1.4095833333333332,1.7695834117576588,1.409583370060357,-485.017030493439,True,grid_0363_s_+0.360_sig_3.179_dft_opt.xyz,True,True,-284.251998608983,0.10502337319701383,65.90316167919082 +364,21,12,0.3599999999999999,3.25,1.805,1.445,1.805000000047696,1.445,1.8050000827805954,1.4450000387930646,-484.88707223853135,True,grid_0364_s_+0.360_sig_3.250_dft_opt.xyz,True,True,-284.245812949235,0.1112090329449984,69.78472177438191 +365,21,13,0.3599999999999999,3.320833333333333,1.8404166666666664,1.4804166666666665,1.840416666876613,1.480416666666666,1.8404166993557431,1.4804166936979362,-484.7524189698032,True,grid_0365_s_+0.360_sig_3.321_dft_opt.xyz,True,True,-284.239426322761,0.11759565941900973,73.79239039412623 +366,21,14,0.3599999999999999,3.3916666666666666,1.8758333333333328,1.5158333333333334,1.8758333325447687,1.5158333333333334,1.8758333799826123,1.515833344703767,-484.6182111520948,True,grid_0366_s_+0.360_sig_3.392_dft_opt.xyz,True,True,-284.232897327279,0.12412465490103841,77.8893969152144 +367,21,15,0.3599999999999999,3.4624999999999995,1.91125,1.5512499999999998,1.9112499981188669,1.55125,1.9112500557858687,1.551249998335707,-484.4791480252075,True,grid_0367_s_+0.360_sig_3.462_dft_opt.xyz,True,True,-284.226280254757,0.1307417274230147,82.04167261331715 +368,21,16,0.3599999999999999,3.533333333333333,1.9466666666666663,1.586666666666667,1.94666666266026,1.586666666666667,1.9466667236934299,1.5866666586126068,-484.3395908023791,True,grid_0368_s_+0.360_sig_3.533_dft_opt.xyz,True,True,-284.219631578085,0.13739040409501513,86.21378021497972 +369,21,17,0.3599999999999999,3.604166666666666,1.982083333333333,1.622083333333333,1.9820833328719003,1.622083333333333,1.9820833994519826,1.622083315300296,-484.2005561845248,True,grid_0369_s_+0.360_sig_3.604_dft_opt.xyz,True,True,-284.212985340328,0.1440366418520398,90.38435737438859 +370,21,18,0.3599999999999999,3.675,2.0175,1.6575,2.0174999990027005,1.6574999999999998,2.017500027529216,1.6574999999734765,-484.0629010591023,True,grid_0370_s_+0.360_sig_3.675_dft_opt.xyz,True,True,-284.206359439489,0.1506625426910091,94.54217292504447 +371,21,19,0.3599999999999999,3.7458333333333327,2.0529166666666665,1.6929166666666664,2.0529166647215584,1.6929166666666662,2.052916730970747,1.692916665494036,-483.9273397680965,True,grid_0371_s_+0.360_sig_3.746_dft_opt.xyz,True,True,-284.199778450547,0.1572435316330143,98.67180583485724 +372,21,20,0.3599999999999999,3.8166666666666655,2.088333333333333,1.7283333333333333,2.0883333298653888,1.7283333333333335,2.0883333882360695,1.7283333202795659,-483.79445982571394,True,grid_0372_s_+0.360_sig_3.817_dft_opt.xyz,True,True,-284.193269611478,0.16375237070201365,102.75616401580638 +373,21,21,0.3599999999999999,3.8874999999999993,2.12375,1.7637499999999997,2.123749994283161,1.7637499999999997,2.1237500990946225,1.7637499621253125,-483.6647360156389,True,grid_0373_s_+0.360_sig_3.887_dft_opt.xyz,True,True,-284.18685231979,0.1701696623900375,106.78307534786772 +374,21,22,0.3599999999999999,3.958333333333333,2.1591666666666667,1.7991666666666666,2.1591666578854998,1.7991666666666664,2.159166711009564,1.7991666341107357,-483.5385446192124,True,grid_0374_s_+0.360_sig_3.958_dft_opt.xyz,True,True,-284.180536615239,0.17648536694099448,110.74623978897667 +375,21,23,0.3599999999999999,4.029166666666666,2.194583333333333,1.834583333333333,2.194583320611361,1.8345833333333328,2.1945833344542907,1.8345832814951644,-483.4161752381145,True,grid_0375_s_+0.360_sig_4.029_dft_opt.xyz,True,True,-284.174336430155,0.18268555202502057,114.63691467014776 +376,21,24,0.3599999999999999,4.1,2.2299999999999995,1.87,2.229999997336161,1.87,2.2300000799781055,1.8699999648518193,-483.29784163464,True,grid_0376_s_+0.360_sig_4.100_dft_opt.xyz,True,True,-284.168270948172,0.18875103400802118,118.44306207923968 +377,22,0,0.4799999999999995,2.4,1.4399999999999995,0.9600000000000002,1.4399999967096,0.9600000000000002,1.4400000095988392,0.9599999909038976,-485.4152714389828,True,grid_0377_s_+0.480_sig_2.400_dft_opt.xyz,True,True,-284.269447186386,0.08757479579401206,54.954014049883895 +378,22,1,0.4799999999999995,2.470833333333333,1.4754166666666664,0.9954166666666668,1.4754166774367723,0.9954166666666668,1.4754167066437607,0.9954166492243443,-485.5972468882045,True,grid_0378_s_+0.480_sig_2.471_dft_opt.xyz,True,True,-284.278620468888,0.07840151329202172,49.197692371627696 +379,22,2,0.4799999999999995,2.5416666666666665,1.510833333333333,1.0308333333333335,1.510833334127203,1.0308333333333333,1.5108333605933706,1.0308333486883519,-485.71097057936834,True,grid_0379_s_+0.480_sig_2.542_dft_opt.xyz,True,True,-284.284450116751,0.07257186542904037,45.539533107155194 +380,22,3,0.4799999999999995,2.6125,1.5462499999999997,1.06625,1.546250001393067,1.0662500000000004,1.5462500032472102,1.0662499985617557,-485.7706715634865,True,grid_0380_s_+0.480_sig_2.612_dft_opt.xyz,True,True,-284.287562408107,0.06945957407299375,43.58654079519124 +381,22,4,0.4799999999999995,2.683333333333333,1.5816666666666663,1.1016666666666668,1.581666666825116,1.1016666666666666,1.5816666529939367,1.1016666883277464,-485.7881221001011,True,grid_0381_s_+0.480_sig_2.683_dft_opt.xyz,True,True,-284.288473363426,0.06854861875399365,43.01490770207051 +382,22,5,0.4799999999999995,2.7541666666666664,1.617083333333333,1.1370833333333334,1.61708333491321,1.1370833333333337,1.6170833596942278,1.137083344024539,-485.7695640782673,True,grid_0382_s_+0.480_sig_2.754_dft_opt.xyz,True,True,-284.287605743306,0.06941623887399828,43.55934754726118 +383,22,6,0.4799999999999995,2.825,1.6524999999999996,1.1725,1.6525000000326948,1.1725,1.6524999790447503,1.1725000403631927,-485.72267206912,True,grid_0383_s_+0.480_sig_2.825_dft_opt.xyz,True,True,-284.285304354597,0.07171762758304112,45.00349076568741 +384,22,7,0.4799999999999995,2.895833333333333,1.6879166666666665,1.2079166666666667,1.6879166669588117,1.207916666666667,1.687916690863851,1.2079166725571966,-485.6512629315701,True,grid_0384_s_+0.480_sig_2.896_dft_opt.xyz,True,True,-284.281856399597,0.0751655825829971,47.16711519430302 +385,22,8,0.4799999999999995,2.9666666666666663,1.723333333333333,1.2433333333333334,1.723333333329801,1.2433333333333336,1.7233333282897523,1.2433333314087065,-485.56199070201086,True,grid_0385_s_+0.480_sig_2.967_dft_opt.xyz,True,True,-284.277500167593,0.0795218145869967,49.900692048029654 +386,22,9,0.4799999999999995,3.0375,1.7587499999999996,1.27875,1.7587500000030405,1.2787500000000005,1.7587499803497941,1.2787500139505406,-485.4574090277383,True,grid_0386_s_+0.480_sig_3.037_dft_opt.xyz,True,True,-284.272450387855,0.08457159432504113,53.06947667558442 +387,22,10,0.4799999999999995,3.108333333333333,1.7941666666666662,1.3141666666666667,1.7941666668901786,1.3141666666666665,1.7941666364422855,1.314166692752952,-485.3398715407628,True,grid_0387_s_+0.480_sig_3.108_dft_opt.xyz,True,True,-284.266844715865,0.0901772663150382,56.587088957797725 +388,22,11,0.4799999999999995,3.1791666666666663,1.829583333333333,1.3495833333333334,1.8295833333461533,1.3495833333333331,1.829583350393396,1.349583308821187,-485.2121391894146,True,grid_0388_s_+0.480_sig_3.179_dft_opt.xyz,True,True,-284.260796008272,0.09622597390801957,60.382710278230945 +389,22,12,0.4799999999999995,3.25,1.865,1.3850000000000002,1.8649999999220304,1.3850000000000002,1.8650000277825185,1.3850000255653818,-485.08017122894,True,grid_0389_s_+0.480_sig_3.250_dft_opt.xyz,True,True,-284.254408708677,0.10261327350303873,64.39080128778487 +390,22,13,0.4799999999999995,3.320833333333333,1.9004166666666664,1.4204166666666669,1.900416666347589,1.4204166666666662,1.9004167223031587,1.420416699488361,-484.939702242042,True,grid_0390_s_+0.480_sig_3.321_dft_opt.xyz,True,True,-284.247784753255,0.10923722892499654,68.54739607083503 +391,22,14,0.4799999999999995,3.3916666666666666,1.935833333333333,1.4558333333333335,1.9358333323855443,1.455833333333333,1.9358333951815192,1.4558333229028235,-484.7954843621269,True,grid_0391_s_+0.480_sig_3.392_dft_opt.xyz,True,True,-284.241006019222,0.116015962957988,72.80111589869114 +392,22,15,0.4799999999999995,3.4624999999999995,1.9712499999999995,1.49125,1.9712499976958413,1.4912500000000002,1.9712500307798713,1.491249978920853,-484.6490555426184,True,grid_0392_s_+0.480_sig_3.462_dft_opt.xyz,True,True,-284.234126863926,0.12289511825400723,77.11785102049456 +393,22,16,0.4799999999999995,3.533333333333333,2.0066666666666664,1.5266666666666668,2.006666661782896,1.526666666666667,2.0066666992070408,1.5266666833797842,-484.50174776634026,True,grid_0393_s_+0.480_sig_3.533_dft_opt.xyz,True,True,-284.227195564526,0.1298264176539874,81.46730706154999 +394,22,17,0.4799999999999995,3.604166666666666,2.042083333333333,1.5620833333333333,2.04208333275013,1.5620833333333333,2.0420833246288814,1.5620833488157047,-484.3547070268089,True,grid_0394_s_+0.480_sig_3.604_dft_opt.xyz,True,True,-284.220259200749,0.13676278143100262,85.81994104717516 +395,22,18,0.4799999999999995,3.675,2.0775,1.5975,2.077499998742976,1.5975,2.0775000019714422,1.5975000026726864,-484.2089103295339,True,grid_0395_s_+0.480_sig_3.675_dft_opt.xyz,True,True,-284.213350894471,0.1436710877090377,90.15496868637176 +396,22,19,0.4799999999999995,3.7458333333333327,2.112916666666666,1.6329166666666666,2.1129166641700654,1.6329166666666663,2.1129166988230756,1.6329166495805265,-484.0651796739206,True,grid_0396_s_+0.480_sig_3.746_dft_opt.xyz,True,True,-284.206491827893,0.15053015428702565,94.45909794728877 +397,22,20,0.4799999999999995,3.8166666666666655,2.148333333333333,1.6683333333333334,2.14833332871195,1.6683333333333334,2.1483333395392297,1.6683332912048257,-483.92419788082617,True,grid_0397_s_+0.480_sig_3.817_dft_opt.xyz,True,True,-284.199703656845,0.15731832533504075,98.71873959147909 +398,22,21,0.4799999999999995,3.8874999999999993,2.1837499999999994,1.70375,2.183749991893657,1.7037499999999997,2.183750000415168,1.7037500450078134,-483.7865222402956,True,grid_0398_s_+0.480_sig_3.887_dft_opt.xyz,True,True,-284.193014883748,0.1640070984320232,102.91600807969397 +399,22,22,0.4799999999999995,3.958333333333333,2.2191666666666663,1.7391666666666667,2.2191666649433808,1.7391666666666663,2.219166675294718,1.7391666298210076,-483.652596345229,True,grid_0399_s_+0.480_sig_3.958_dft_opt.xyz,True,True,-284.186439238314,0.1705827438660208,107.0422878876072 +400,22,23,0.4799999999999995,4.029166666666666,2.2545833333333327,1.7745833333333332,2.254583330365398,1.7745833333333334,2.2545833940151394,1.7745833161777613,-483.52276424489696,True,grid_0400_s_+0.480_sig_4.029_dft_opt.xyz,True,True,-284.179985138384,0.17703684379603146,111.0922967402389 +401,22,24,0.4799999999999995,4.1,2.29,1.81,2.289999995197991,1.81,2.2900000763434933,1.8099999926665529,-483.3972825723396,True,grid_0401_s_+0.480_sig_4.100_dft_opt.xyz,True,True,-284.173663779329,0.183358202851025,115.0590094362019 +402,23,0,0.5999999999999996,2.4,1.4999999999999998,0.9000000000000001,1.4999999865867433,0.9000000000000004,1.4999999984085355,0.8999999993793516,-485.3651223777337,True,grid_0402_s_+0.600_sig_2.400_dft_opt.xyz,True,True,-284.266310006479,0.0907119757010264,56.92262416337579 +403,23,1,0.5999999999999996,2.470833333333333,1.5354166666666664,0.9354166666666668,1.535416668369065,0.9354166666666668,1.5354166747516824,0.9354166652369796,-485.6393467778333,True,grid_0403_s_+0.600_sig_2.471_dft_opt.xyz,True,True,-284.279248676025,0.07777330615499523,48.803486441469516 +404,23,2,0.5999999999999996,2.5416666666666665,1.570833333333333,0.9708333333333334,1.5708333342553678,0.9708333333333334,1.570833377851872,0.9708333499786924,-485.8184495777214,True,grid_0404_s_+0.600_sig_2.542_dft_opt.xyz,True,True,-284.287980518995,0.0690414631849876,43.324172251758455 +405,23,3,0.5999999999999996,2.6125,1.6062499999999995,1.00625,1.6062500004100138,1.00625,1.606250042640042,1.0062499814152748,-485.924828089488,True,grid_0405_s_+0.600_sig_2.612_dft_opt.xyz,True,True,-284.2933064546,0.06371552758002963,39.98209720139734 +406,23,4,0.5999999999999996,2.683333333333333,1.6416666666666664,1.0416666666666667,1.6416666668186553,1.0416666666666667,1.6416667080445275,1.0416667200394645,-485.9736806797983,True,grid_0406_s_+0.600_sig_2.683_dft_opt.xyz,True,True,-284.295879663762,0.0611423184180353,38.36738407349993 +407,23,5,0.5999999999999996,2.7541666666666664,1.677083333333333,1.0770833333333334,1.6770833337561868,1.0770833333333334,1.677083330598744,1.0770833230655525,-485.97759014031607,True,grid_0407_s_+0.600_sig_2.754_dft_opt.xyz,True,True,-284.296235422028,0.06078656015199613,38.14414239108408 +408,23,6,0.5999999999999996,2.825,1.7124999999999997,1.1125,1.712500000030743,1.1125000000000005,1.712500030295185,1.11250002330675,-485.9445249106972,True,grid_0408_s_+0.600_sig_2.825_dft_opt.xyz,True,True,-284.294808953098,0.062213029081988225,39.039265159110776 +409,23,7,0.5999999999999996,2.895833333333333,1.7479166666666663,1.1479166666666667,1.747916666858404,1.1479166666666665,1.7479166457847153,1.1479166539772714,-485.8825797078696,True,grid_0409_s_+0.600_sig_2.896_dft_opt.xyz,True,True,-284.29195738684,0.06506459534000442,40.8286500019346 +410,23,8,0.5999999999999996,2.9666666666666663,1.783333333333333,1.1833333333333331,1.7833333333345949,1.1833333333333331,1.7833333475642434,1.1833333151397165,-485.797856714983,True,grid_0410_s_+0.600_sig_2.967_dft_opt.xyz,True,True,-284.287974564839,0.06904741734103936,43.327908541090984 +411,23,9,0.5999999999999996,3.0375,1.81875,1.21875,1.818750000024209,1.2187499999999998,1.8187499900230195,1.2187500031533205,-485.6937868857829,True,grid_0411_s_+0.600_sig_3.037_dft_opt.xyz,True,True,-284.283102878495,0.07391910368500021,46.38493787659024 +412,23,10,0.5999999999999996,3.108333333333333,1.8541666666666663,1.2541666666666669,1.8541666663408505,1.2541666666666669,1.854166695971773,1.254166666982426,-485.5798382155277,True,grid_0412_s_+0.600_sig_3.108_dft_opt.xyz,True,True,-284.277544207374,0.0794777748060369,49.873056668241716 +413,23,11,0.5999999999999996,3.1791666666666663,1.889583333333333,1.2895833333333333,1.889583333320458,1.2895833333333335,1.8895833828207795,1.2895833577090015,-485.4513396030087,True,grid_0413_s_+0.600_sig_3.179_dft_opt.xyz,True,True,-284.271460016991,0.08556196518901515,53.69094377556417 +414,23,12,0.5999999999999996,3.25,1.925,1.3250000000000002,1.92499999992271,1.3250000000000002,1.9250000424727942,1.325000020720434,-485.3132786674658,True,grid_0414_s_+0.600_sig_3.250_dft_opt.xyz,True,True,-284.264963004849,0.0920589773310212,57.76788044777596 +415,23,13,0.5999999999999996,3.320833333333333,1.9604166666666665,1.3604166666666666,1.9604166663498128,1.3604166666666666,1.9604167012300904,1.3604166802619624,-485.1681244562718,True,grid_0415_s_+0.600_sig_3.321_dft_opt.xyz,True,True,-284.258170661284,0.09885132089601711,62.03014038590243 +416,23,14,0.5999999999999996,3.3916666666666666,1.995833333333333,1.3958333333333337,1.9958333323480624,1.3958333333333333,1.995833396137927,1.395833363830389,-485.0180043864098,True,grid_0416_s_+0.600_sig_3.392_dft_opt.xyz,True,True,-284.251166426949,0.10585555523101675,66.42536378967276 +417,23,15,0.5999999999999996,3.4624999999999995,2.03125,1.43125,2.0312499975071665,1.43125,2.0312500213864393,1.43124999000078,-484.8646844072036,True,grid_0417_s_+0.600_sig_3.462_dft_opt.xyz,True,True,-284.244029002587,0.11299297959300247,70.90416519722757 +418,23,16,0.5999999999999996,3.533333333333333,2.0666666666666664,1.4666666666666668,2.0666666612449216,1.4666666666666668,2.0666666338234783,1.466666648781002,-484.70967835205647,True,grid_0418_s_+0.600_sig_3.533_dft_opt.xyz,True,True,-284.236815719593,0.1202062625870326,75.43056861507972 +419,23,17,0.5999999999999996,3.604166666666666,2.102083333333333,1.5020833333333332,2.1020833326278043,1.5020833333333332,2.102083297372821,1.5020833384731556,-484.5542999316414,True,grid_0419_s_+0.600_sig_3.604_dft_opt.xyz,True,True,-284.229573507078,0.12744847510202817,79.9751255814178 +420,23,18,0.5999999999999996,3.675,2.1375,1.5375,2.137499998495301,1.5375000000000003,2.137500009617644,1.5375000033962525,-484.3996853073606,True,grid_0420_s_+0.600_sig_3.675_dft_opt.xyz,True,True,-284.222350176242,0.1346718059380123,84.50783411528998 +421,23,19,0.5999999999999996,3.7458333333333327,2.172916666666666,1.5729166666666663,2.172916663733155,1.5729166666666667,2.172916656755148,1.5729166601534914,-484.2468093578861,True,grid_0421_s_+0.600_sig_3.746_dft_opt.xyz,True,True,-284.215184362195,0.14183761998503996,89.00445031917427 +422,23,20,0.5999999999999996,3.8166666666666655,2.208333333333333,1.6083333333333334,2.20833332794398,1.6083333333333334,2.208333394601327,1.6083333150302686,-484.09649860302926,True,grid_0422_s_+0.600_sig_3.817_dft_opt.xyz,True,True,-284.208095361356,0.14892662082399966,93.45286550726274 +423,23,21,0.5999999999999996,3.8874999999999993,2.2437499999999995,1.6437499999999998,2.2437499906177027,1.6437499999999998,2.243749995974187,1.6437499871544432,-483.94943982982,True,grid_0423_s_+0.600_sig_3.887_dft_opt.xyz,True,True,-284.201101536543,0.15592044563703666,97.84155683738105 +424,23,22,0.5999999999999996,3.958333333333333,2.2791666666666663,1.6791666666666667,2.2791666645876822,1.6791666666666665,2.2791666919069646,1.6791667061295052,-483.8061930203417,True,grid_0424_s_+0.600_sig_3.958_dft_opt.xyz,True,True,-284.194216310499,0.16280567168104199,102.16210141106039 +425,23,23,0.5999999999999996,4.029166666666666,2.3145833333333328,1.7145833333333331,2.314583329623616,1.7145833333333331,2.314583335604238,1.7145833705986808,-483.66720131459687,True,grid_0425_s_+0.600_sig_4.029_dft_opt.xyz,True,True,-284.18746328929,0.16955869289000702,106.399686198235 +426,23,24,0.5999999999999996,4.1,2.35,1.75,2.3499999936814997,1.7499999999999998,2.350000034342411,1.7500000352061118,-483.5328020872523,True,grid_0426_s_+0.600_sig_4.100_dft_opt.xyz,True,True,-284.18084486078,0.1761771214000305,110.55281279168406 +427,24,1,0.7199999999999998,2.470833333333333,1.5954166666666665,0.8754166666666667,1.5954166684941118,0.8754166666666668,1.5954167342246532,0.8754166882079654,-485.5096161272904,True,grid_0427_s_+0.720_sig_2.471_dft_opt.xyz,True,True,-284.272955633814,0.08406634836603644,52.75243004957687 +428,24,2,0.7199999999999998,2.5416666666666665,1.6308333333333331,0.9108333333333334,1.6308333322783617,0.9108333333333334,1.630833401247314,0.9108333268270155,-485.8034566306183,True,grid_0428_s_+0.720_sig_2.542_dft_opt.xyz,True,True,-284.286418106971,0.07060387520903078,44.30460059923565 +429,24,3,0.7199999999999998,2.6125,1.6662499999999998,0.94625,1.6662500003790026,0.94625,1.6662500715549364,0.9462499991870301,-485.99514374744217,True,grid_0429_s_+0.720_sig_2.612_dft_opt.xyz,True,True,-284.295407121808,0.06161486037200348,38.663908626507244 +430,24,4,0.7199999999999998,2.683333333333333,1.7016666666666664,0.9816666666666668,1.701666668186958,0.9816666666666668,1.701666660918261,0.9816666597959811,-486.1061435019826,True,grid_0430_s_+0.720_sig_2.683_dft_opt.xyz,True,True,-284.300799660945,0.05622232123499771,35.28003922878007 +431,24,5,0.7199999999999998,2.7541666666666664,1.737083333333333,1.0170833333333331,1.7370833336755154,1.0170833333333336,1.7370833857726424,1.017083327870489,-486.1536357010693,True,grid_0431_s_+0.720_sig_2.754_dft_opt.xyz,True,True,-284.303300249785,0.05372173239499034,33.71089604093899 +432,24,6,0.7199999999999998,2.825,1.7724999999999995,1.0525,1.7725000000174584,1.0525000000000002,1.7725000277303748,1.0525000466740644,-486.1517446314584,True,grid_0432_s_+0.720_sig_2.825_dft_opt.xyz,True,True,-284.303481182447,0.053540799733013955,33.597359081381356 +433,24,7,0.7199999999999998,2.895833333333333,1.8079166666666664,1.0879166666666666,1.807916666731336,1.0879166666666669,1.8079166337482275,1.0879166493210684,-486.1113284589693,True,grid_0433_s_+0.720_sig_2.896_dft_opt.xyz,True,True,-284.301806984473,0.05521499770702576,34.647934171531006 +434,24,8,0.7199999999999998,2.9666666666666663,1.843333333333333,1.1233333333333333,1.8433333333333344,1.1233333333333333,1.8433333408958763,1.1233333411547732,-486.04087040415067,True,grid_0434_s_+0.720_sig_2.967_dft_opt.xyz,True,True,-284.298654373234,0.058367608946014116,36.626227592034006 +435,24,9,0.7199999999999998,3.0375,1.87875,1.15875,1.8787499998792625,1.1587499999999995,1.8787500219848643,1.158750009840931,-485.94859589725263,True,grid_0435_s_+0.720_sig_3.037_dft_opt.xyz,True,True,-284.294331847512,0.06269013466800288,39.3386534344634 +436,24,10,0.7199999999999998,3.108333333333333,1.9141666666666663,1.1941666666666666,1.9141666666614725,1.1941666666666666,1.9141666991827255,1.1941666460407663,-485.8365854769753,True,grid_0436_s_+0.720_sig_3.108_dft_opt.xyz,True,True,-284.289097221148,0.06792476103203171,42.62343107107197 +437,24,11,0.7199999999999998,3.1791666666666663,1.949583333333333,1.2295833333333333,1.9495833332988397,1.2295833333333333,1.9495833549610349,1.229583309666499,-485.71042192562953,True,grid_0437_s_+0.720_sig_3.179_dft_opt.xyz,True,True,-284.2831658104,0.07385617177999393,46.34544750997796 +438,24,12,0.7199999999999998,3.25,1.985,1.265,1.984999999870232,1.265,1.9850000037640299,1.2649999853646223,-485.5731244709546,True,grid_0438_s_+0.720_sig_3.250_dft_opt.xyz,True,True,-284.276713715901,0.08030826627901888,50.394197935666526 +439,24,13,0.7199999999999998,3.320833333333333,2.0204166666666663,1.3004166666666666,2.020416666269068,1.3004166666666666,2.020416694819674,1.300416691276278,-485.4266682146927,True,grid_0439_s_+0.720_sig_3.321_dft_opt.xyz,True,True,-284.269872407619,0.08714957456101047,54.6871836976026 +440,24,14,0.7199999999999998,3.3916666666666666,2.055833333333333,1.3358333333333334,2.0558333322559346,1.3358333333333334,2.0558333874877,1.3358333467154866,-485.2731942803318,True,grid_0440_s_+0.720_sig_3.392_dft_opt.xyz,True,True,-284.262731439603,0.09429054257702774,59.168208781635016 +441,24,15,0.7199999999999998,3.4624999999999995,2.09125,1.37125,2.0912499973869534,1.3712499999999996,2.091249988890884,1.3712500216914536,-485.114899512782,True,grid_0441_s_+0.720_sig_3.462_dft_opt.xyz,True,True,-284.255392545308,0.10162943687203096,63.77343448089717 +442,24,16,0.7199999999999998,3.533333333333333,2.1266666666666665,1.4066666666666667,2.126666660963916,1.4066666666666665,2.126666671310651,1.4066666899663205,-484.9536112904148,True,grid_0442_s_+0.720_sig_3.533_dft_opt.xyz,True,True,-284.24793225101,0.10908973117000187,68.45483983217284 +443,24,17,0.7199999999999998,3.604166666666666,2.162083333333333,1.4420833333333332,2.1620833325125144,1.442083333333333,2.162083370077933,1.4420833291425927,-484.7908589663816,True,grid_0443_s_+0.720_sig_3.604_dft_opt.xyz,True,True,-284.240416948432,0.11660503374798736,73.17076340030958 +444,24,18,0.7199999999999998,3.675,2.1975,1.4775,2.19749999822714,1.4775000000000005,2.197499978762232,1.4774999948158871,-484.6279629899055,True,grid_0444_s_+0.720_sig_3.675_dft_opt.xyz,True,True,-284.232892650326,0.12412933185402153,77.89233174752106 +445,24,19,0.7199999999999998,3.7458333333333327,2.232916666666666,1.5129166666666665,2.232916663159995,1.512916666666667,2.2329166886112732,1.5129166746839238,-484.4660727549641,True,grid_0445_s_+0.720_sig_3.746_dft_opt.xyz,True,True,-284.225401419454,0.1316205627260274,82.59315009209872 +446,24,20,0.7199999999999998,3.8166666666666655,2.268333333333333,1.5483333333333331,2.26833332685952,1.548333333333333,2.2683333622304485,1.5483333133759218,-484.30618354602456,True,grid_0446_s_+0.720_sig_3.817_dft_opt.xyz,True,True,-284.217982024396,0.13903995778400713,87.24889078279794 +447,24,21,0.7199999999999998,3.8874999999999993,2.3037499999999995,1.5837499999999998,2.303749988876749,1.5837499999999995,2.303749996728259,1.5837500074154067,-484.1491493527663,True,grid_0447_s_+0.720_sig_3.887_dft_opt.xyz,True,True,-284.210660569823,0.1463614123570096,91.84317289127961 +448,24,22,0.7199999999999998,3.958333333333333,2.3391666666666664,1.6191666666666666,2.3391666640481983,1.619166666666667,2.3391667005715333,1.6191666523727086,-483.9956926124166,True,grid_0448_s_+0.720_sig_3.958_dft_opt.xyz,True,True,-284.203448884286,0.15357309789402507,96.36857388972064 +449,24,23,0.7199999999999998,4.029166666666666,2.374583333333333,1.654583333333333,2.374583328755737,1.6545833333333335,2.374583340689096,1.654583365227037,-483.8464078559301,True,grid_0449_s_+0.720_sig_4.029_dft_opt.xyz,True,True,-284.196359687527,0.1606622946530365,100.81711201949774 +450,24,24,0.7199999999999998,4.1,2.41,1.69,2.409999992437005,1.69,2.4099999908719334,1.6899999835994706,-483.7017726214835,True,grid_0450_s_+0.720_sig_4.100_dft_opt.xyz,True,True,-284.189414910613,0.16760707156703347,105.17502532828554 +451,25,2,0.8399999999999999,2.5416666666666665,1.6908333333333332,0.8508333333333333,1.690833334099981,0.8508333333333333,1.6908333517495087,0.8508333749019706,-485.562364042528,True,grid_0451_s_+0.840_sig_2.542_dft_opt.xyz,True,True,-284.275810699483,0.08121128269704059,50.96084929320968 +452,25,3,0.8399999999999999,2.6125,1.7262499999999998,0.88625,1.726250003496313,0.8862499999999999,1.726250084853437,0.8862500506241494,-485.89926853005886,True,grid_0452_s_+0.840_sig_2.612_dft_opt.xyz,True,True,-284.29062569665,0.0663962855300042,41.66429821267636 +453,25,4,0.8399999999999999,2.683333333333333,1.7616666666666665,0.9216666666666666,1.7616666680552573,0.9216666666666667,1.7616667124947005,0.9216666698809084,-486.1176347555681,True,grid_0453_s_+0.840_sig_2.683_dft_opt.xyz,True,True,-284.300546057225,0.056475924955009305,35.439177965744996 +454,25,5,0.8399999999999999,2.7541666666666664,1.7970833333333331,0.9570833333333332,1.7970833335239107,0.9570833333333332,1.7970833572386964,0.957083352486732,-486.2446147053108,True,grid_0454_s_+0.840_sig_2.754_dft_opt.xyz,True,True,-284.306550143729,0.05047183845101699,31.671556801395422 +455,25,6,0.8399999999999999,2.825,1.8325,0.9925,1.8325000000050204,0.9925,1.8325000418417627,0.9924999845338777,-486.3007915995289,True,grid_0455_s_+0.840_sig_2.825_dft_opt.xyz,True,True,-284.309420596217,0.04760138596299157,29.87032067031147 +456,25,7,0.8399999999999999,2.895833333333333,1.8679166666666664,1.0279166666666666,1.867916666668716,1.0279166666666666,1.867916719889849,1.027916651414476,-486.3023459352421,True,grid_0456_s_+0.840_sig_2.896_dft_opt.xyz,True,True,-284.309784906069,0.04723707611100281,29.641712786693997 +457,25,8,0.8399999999999999,2.9666666666666663,1.903333333333333,1.0633333333333332,1.9033333333247116,1.063333333333333,1.9033333794518317,1.0633333231568962,-486.26344656572473,True,grid_0457_s_+0.840_sig_2.967_dft_opt.xyz,True,True,-284.308151614456,0.04887036772402098,30.666618747770702 +458,25,9,0.8399999999999999,3.0375,1.93875,1.09875,1.9387499999985944,1.09875,1.9387500297377092,1.0987500104986399,-486.1905300730925,True,grid_0458_s_+0.840_sig_3.037_dft_opt.xyz,True,True,-284.304935732689,0.05208624949102614,32.68461502403322 +459,25,10,0.8399999999999999,3.108333333333333,1.9741666666666664,1.1341666666666663,1.974166666644768,1.1341666666666663,1.9741666582845947,1.1341666559009118,-486.0923438293086,True,grid_0459_s_+0.840_sig_3.108_dft_opt.xyz,True,True,-284.300475117222,0.056546864958022525,35.48369348972585 +460,25,11,0.8399999999999999,3.1791666666666663,2.009583333333333,1.1695833333333332,2.0095833332193704,1.1695833333333334,2.0095833457987693,1.1695833698097593,-485.9746679574016,True,grid_0460_s_+0.840_sig_3.179_dft_opt.xyz,True,True,-284.295046036779,0.061975945401002264,38.89049290314633 +461,25,12,0.8399999999999999,3.25,2.045,1.205,2.044999999648471,1.205,2.0450000064507865,1.205000007055271,-485.8421044383903,True,grid_0461_s_+0.840_sig_3.250_dft_opt.xyz,True,True,-284.288877139659,0.06814484252100783,42.7615342904704 +462,25,13,0.8399999999999999,3.320833333333333,2.0804166666666664,1.2404166666666665,2.080416665823428,1.2404166666666665,2.0804166506804638,1.2404166684759261,-485.6982851266846,True,grid_0462_s_+0.840_sig_3.321_dft_opt.xyz,True,True,-284.282157937422,0.07486404475798736,46.97789735232103 +463,25,14,0.8399999999999999,3.3916666666666666,2.115833333333333,1.2758333333333334,2.115833331512142,1.2758333333333336,2.1158333427324907,1.2758333401875355,-485.5456184098949,True,grid_0463_s_+0.840_sig_3.392_dft_opt.xyz,True,True,-284.275038538328,0.08198344385203882,51.44538773347457 +464,25,15,0.8399999999999999,3.4624999999999995,2.15125,1.3112499999999998,2.1512499962730955,1.3112499999999996,2.1512499887971375,1.3112499887571876,-485.3858414787448,True,grid_0464_s_+0.840_sig_3.462_dft_opt.xyz,True,True,-284.267627962845,0.08939401933503177,56.09559405731238 +465,25,16,0.8399999999999999,3.533333333333333,2.1866666666666665,1.346666666666667,2.186666666182381,1.346666666666667,2.18666669171192,1.3466666412148767,-485.2210263880008,True,grid_0465_s_+0.840_sig_3.533_dft_opt.xyz,True,True,-284.260012486249,0.0970094959309904,60.874377770782225 +466,25,17,0.8399999999999999,3.604166666666666,2.222083333333333,1.382083333333333,2.222083332255248,1.3820833333333329,2.2220833317829305,1.382083332420571,-485.0531227956008,True,grid_0466_s_+0.840_sig_3.604_dft_opt.xyz,True,True,-284.252272155665,0.10474982651498976,65.7315085446222 +467,25,18,0.8399999999999999,3.675,2.2575,1.4175,2.2574999977672863,1.4175000000000002,2.2575000275461377,1.4175000293052604,-484.8837261934007,True,grid_0467_s_+0.840_sig_3.675_dft_opt.xyz,True,True,-284.244485865452,0.1125361167279948,70.61747942108765 +468,25,19,0.8399999999999999,3.7458333333333327,2.2929166666666663,1.4529166666666664,2.292916662331901,1.4529166666666664,2.292916667720599,1.452916674586513,-484.7141853306511,True,grid_0468_s_+0.840_sig_3.746_dft_opt.xyz,True,True,-284.236701185265,0.12032079691499575,75.50243999098205 +469,25,20,0.8399999999999999,3.8166666666666655,2.328333333333333,1.4883333333333333,2.328333325440777,1.4883333333333333,2.328333339186942,1.4883333204756415,-484.54567289439535,True,grid_0469_s_+0.840_sig_3.817_dft_opt.xyz,True,True,-284.228958972351,0.1280630098290203,80.36075194474614 +470,25,21,0.8399999999999999,3.8874999999999993,2.36375,1.5237499999999995,2.3637499981235446,1.5237499999999995,2.363749977989718,1.5237500176996013,-484.3792140077142,True,grid_0470_s_+0.840_sig_3.887_dft_opt.xyz,True,True,-284.221300658561,0.13572132361900913,85.16641640331221 +471,25,22,0.8399999999999999,3.958333333333333,2.3991666666666664,1.5591666666666666,2.399166663276469,1.5591666666666668,2.399166675590504,1.5591666846262742,-484.2157011648615,True,grid_0471_s_+0.840_sig_3.958_dft_opt.xyz,True,True,-284.213742816727,0.14327916545300923,89.9090337576177 +472,25,23,0.8399999999999999,4.029166666666666,2.434583333333333,1.594583333333333,2.434583327362559,1.5945833333333332,2.4345833572113817,1.5945833480482139,-484.0559053079148,True,grid_0472_s_+0.840_sig_4.029_dft_opt.xyz,True,True,-284.206317707026,0.15070427515399842,94.56836044094626 +473,25,24,0.8399999999999999,4.1,2.47,1.63,2.4699999900761496,1.63,2.4700000191756946,1.6299999798553158,-483.9004822006624,True,grid_0473_s_+0.840_sig_4.100_dft_opt.xyz,True,True,-284.199031182194,0.15799079998600973,99.1407238060294 +474,26,4,0.96,2.683333333333333,1.8216666666666663,0.8616666666666666,1.8216666675881172,0.8616666666666665,1.8216666956588676,0.8616666776885737,-485.9136340905014,True,grid_0474_s_+0.960_sig_2.683_dft_opt.xyz,True,True,-284.291547674035,0.06547430814504196,41.08574866874063 +475,26,5,0.96,2.7541666666666664,1.8570833333333328,0.8970833333333332,1.857083333393822,0.8970833333333332,1.8570833609998751,0.8970833403548533,-486.1756586779394,True,grid_0475_s_+0.960_sig_2.754_dft_opt.xyz,True,True,-284.303063706415,0.05395827576501233,33.8593292466546 +476,26,6,0.96,2.825,1.8925,0.9325,1.8925000001694317,0.9325,1.8925000363190654,0.9325000004539139,-486.33231549748393,True,grid_0476_s_+0.960_sig_2.825_dft_opt.xyz,True,True,-284.310213240304,0.046808741876020576,29.372928996177077 +477,26,7,0.96,2.895833333333333,1.9279166666666665,0.9679166666666664,1.9279166666672205,0.9679166666666664,1.9279166985556284,0.9679166903191433,-486.4092809093816,True,grid_0477_s_+0.960_sig_2.896_dft_opt.xyz,True,True,-284.313883507734,0.0431384744460388,27.069801411518288 +478,26,8,0.96,2.9666666666666663,1.9633333333333327,1.0033333333333332,1.9633333333331904,1.0033333333333334,1.963333371377131,1.0033333819923227,-486.4240555632143,True,grid_0478_s_+0.960_sig_2.967_dft_opt.xyz,True,True,-284.314784978585,0.04223700359500526,26.504119911903018 +479,26,9,0.96,3.0375,1.99875,1.0387499999999998,1.998749999991276,1.0387499999999998,1.9987500043862854,1.0387500247584918,-486.3905716905968,True,grid_0479_s_+0.960_sig_3.037_dft_opt.xyz,True,True,-284.313486834176,0.04353514800402536,27.31871782726517 +480,26,10,0.96,3.108333333333333,2.0341666666666667,1.0741666666666665,2.03416666658913,1.0741666666666667,2.03416671148647,1.0741666817752071,-486.3204879545437,True,grid_0480_s_+0.960_sig_3.108_dft_opt.xyz,True,True,-284.310450211363,0.04657177081702457,29.22422741157832 +481,26,11,0.96,3.1791666666666663,2.069583333333333,1.1095833333333331,2.0695833330072766,1.1095833333333334,2.0695833551952645,1.1095833250035891,-486.2223515801011,True,grid_0481_s_+0.960_sig_3.179_dft_opt.xyz,True,True,-284.306047613709,0.05097436847103154,31.98689914995567 +482,26,12,0.96,3.25,2.105,1.145,2.1049999990856607,1.145,2.1050000194638145,1.1449999911669173,-486.1027728413829,True,grid_0482_s_+0.960_sig_3.250_dft_opt.xyz,True,True,-284.300582141965,0.056439840215034565,35.41653444954174 +483,26,13,0.96,3.320833333333333,2.1404166666666664,1.1804166666666664,2.1404166646392526,1.180416666666667,2.140416640189911,1.1804166932117108,-485.966918173185,True,grid_0483_s_+0.960_sig_3.321_dft_opt.xyz,True,True,-284.294304844707,0.0627171374729869,39.355597950417156 +484,26,14,0.96,3.3916666666666666,2.1758333333333333,1.215833333333333,2.175833329378525,1.215833333333333,2.1758333488769126,1.2158333216719266,-485.8189069249635,True,grid_0484_s_+0.960_sig_3.392_dft_opt.xyz,True,True,-284.287423480887,0.06959850129300094,43.673718941951 +485,26,15,0.96,3.4624999999999995,2.21125,1.2512499999999998,2.2112499995557933,1.2512499999999995,2.211250011435021,1.2512500271921243,-485.6618638867534,True,grid_0485_s_+0.960_sig_3.462_dft_opt.xyz,True,True,-284.280108407136,0.07691357504398866,48.263997024166095 +486,26,16,0.96,3.533333333333333,2.2466666666666666,1.2866666666666666,2.246666665725769,1.2866666666666668,2.246666680169378,1.2866666647596032,-485.4976989884707,True,grid_0486_s_+0.960_sig_3.533_dft_opt.xyz,True,True,-284.272489096599,0.08453288558104077,53.0451865719951 +487,26,17,0.96,3.604166666666666,2.282083333333333,1.322083333333333,2.2820833314499267,1.322083333333333,2.282083359275348,1.3220833269123662,-485.3280858236071,True,grid_0487_s_+0.960_sig_3.604_dft_opt.xyz,True,True,-284.264656711723,0.09236527045703724,57.96008228619143 +488,26,18,0.96,3.675,2.3175,1.3575,2.317499996427606,1.3574999999999997,2.317500015823255,1.3575000222007099,-485.15500757073625,True,grid_0488_s_+0.960_sig_3.675_dft_opt.xyz,True,True,-284.256689668814,0.10033231336603876,62.959477191857125 +489,26,19,0.96,3.7458333333333327,2.3529166666666663,1.3929166666666664,2.352916660209291,1.3929166666666664,2.3529167084920024,1.3929166944834772,-484.9801932417109,True,grid_0489_s_+0.960_sig_3.746_dft_opt.xyz,True,True,-284.248663131024,0.1083588511560265,67.99620569899993 +490,26,20,0.96,3.8166666666666655,2.388333333333333,1.4283333333333332,2.3883333221415577,1.4283333333333332,2.38833334715979,1.4283333199640043,-484.8050574980919,True,grid_0490_s_+0.960_sig_3.817_dft_opt.xyz,True,True,-284.240641897765,0.11638008441502734,73.02960556269299 +491,26,21,0.96,3.8874999999999993,2.42375,1.4637499999999997,2.4237499972487573,1.4637499999999994,2.4237500217093197,1.4637499965759646,-484.63081153714944,True,grid_0491_s_+0.960_sig_3.887_dft_opt.xyz,True,True,-284.232668783914,0.12435319826602154,78.03281004197558 +492,26,22,0.96,3.958333333333333,2.4591666666666665,1.4991666666666663,2.459166661832892,1.4991666666666663,2.4591666959562786,1.4991667137148388,-484.4585173975839,True,grid_0492_s_+0.960_sig_3.958_dft_opt.xyz,True,True,-284.224780224811,0.1322417573690018,82.9829556158024 +493,26,23,0.96,4.029166666666666,2.494583333333333,1.534583333333333,2.494583342206776,1.534583333333333,2.494583377135927,1.5345833746960238,-484.2896088178039,True,grid_0493_s_+0.960_sig_4.029_dft_opt.xyz,True,True,-284.217009187968,0.14001279421199797,87.8593548580759 +494,26,24,0.96,4.1,2.53,1.5699999999999998,2.530000011881351,1.5699999999999998,2.529999991243081,1.5700000177099598,-484.1239612467803,True,grid_0494_s_+0.960_sig_4.100_dft_opt.xyz,True,True,-284.20937834445,0.14764363773002742,92.64778146073238 +495,27,6,1.0799999999999996,2.825,1.9525,0.8725,1.9525000000425892,0.8724999999999999,1.9525000602289804,0.8725000223433006,-486.1618920021703,True,grid_0495_s_+1.080_sig_2.825_dft_opt.xyz,True,True,-284.302611023977,0.05441095820299324,34.14339176522961 +496,27,7,1.0799999999999996,2.895833333333333,1.9879166666666663,0.9079166666666668,1.9879166666552288,0.9079166666666668,1.9879166776847916,0.9079166833651823,-486.36394785950375,True,grid_0496_s_+1.080_sig_2.896_dft_opt.xyz,True,True,-284.311462037079,0.04555994510099026,28.58929718866611 +497,27,8,1.0799999999999996,2.9666666666666663,2.023333333333333,0.9433333333333334,2.0233333333309043,0.9433333333333334,2.0233333939635143,0.94333336728458,-486.4713542853119,True,grid_0497_s_+1.080_sig_2.967_dft_opt.xyz,True,True,-284.316383498601,0.04063848357901634,25.50103345739047 +498,27,9,1.0799999999999996,3.0375,2.05875,0.97875,2.058749999958279,0.97875,2.0587500398293384,0.97874999655276,-486.5067852134976,True,grid_0498_s_+1.080_sig_3.037_dft_opt.xyz,True,True,-284.318185273901,0.03883670827900687,24.370402386501645 +499,27,10,1.0799999999999996,3.108333333333333,2.0941666666666663,1.0141666666666669,2.094166666424361,1.0141666666666669,2.094166730197329,1.0141666658517068,-486.48720763060686,True,grid_0499_s_+1.080_sig_3.108_dft_opt.xyz,True,True,-284.317513418149,0.039508564030995785,24.791998236078477 +500,27,11,1.0799999999999996,3.1791666666666663,2.1295833333333327,1.049583333333333,2.12958333249358,1.049583333333333,2.129583342219214,1.0495833588079502,-486.4256519094855,True,grid_0500_s_+1.080_sig_3.179_dft_opt.xyz,True,True,-284.314892020375,0.04212996180501705,26.43695017456474 +501,27,12,1.0799999999999996,3.25,2.165,1.0850000000000002,2.1649999978516683,1.0850000000000002,2.165000001882123,1.0850000056815285,-486.3321319115616,True,grid_0501_s_+1.080_sig_3.250_dft_opt.xyz,True,True,-284.310742936721,0.04627904545901629,29.04053947612961 +502,27,13,1.0799999999999996,3.320833333333333,2.2004166666666665,1.1204166666666666,2.200416666460244,1.1204166666666668,2.200416665997907,1.1204166615373978,-486.2143502693966,True,grid_0502_s_+1.080_sig_3.321_dft_opt.xyz,True,True,-284.305406250652,0.05161573152798837,32.389360544510154 +503,27,14,1.0799999999999996,3.3916666666666666,2.235833333333333,1.1558333333333335,2.235833332839601,1.1558333333333335,2.2358333777852337,1.1558333564649965,-486.0782591102542,True,grid_0503_s_+1.080_sig_3.392_dft_opt.xyz,True,True,-284.299158759951,0.05786322222900253,36.309720148517656 +504,27,15,1.0799999999999996,3.4624999999999995,2.2712499999999998,1.19125,2.271249998943268,1.19125,2.271249991689688,1.1912499907340308,-485.9285223716117,True,grid_0504_s_+1.080_sig_3.462_dft_opt.xyz,True,True,-284.292227779262,0.06479420291799443,40.658976195408464 +505,27,16,1.0799999999999996,3.533333333333333,2.306666666666666,1.2266666666666668,2.306666664579438,1.2266666666666666,2.3066666744673268,1.226666693448823,-485.7688420140172,True,grid_0505_s_+1.080_sig_3.533_dft_opt.xyz,True,True,-284.284801933366,0.07222004881401745,45.3187648480955 +506,27,17,1.0799999999999996,3.604166666666666,2.342083333333333,1.2620833333333332,2.342083329450271,1.2620833333333334,2.342083334911492,1.2620833587953215,-485.601841260708,True,grid_0506_s_+1.080_sig_3.604_dft_opt.xyz,True,True,-284.277033661143,0.07998832103703535,50.19342926514045 +507,27,18,1.0799999999999996,3.675,2.3774999999999995,1.2975,2.3774999931222283,1.2975,2.377500027587523,1.2975000117736397,-485.42908620163655,True,grid_0507_s_+1.080_sig_3.675_dft_opt.xyz,True,True,-284.269034374093,0.087987608087019,55.213057674755454 +508,27,19,1.0799999999999996,3.7458333333333327,2.412916666666666,1.3329166666666663,2.412916654980084,1.3329166666666663,2.4129166893025937,1.3329166940934947,-485.2522856880941,True,grid_0508_s_+1.080_sig_3.746_dft_opt.xyz,True,True,-284.26088558473,0.09613639745003866,60.32650020219491 +509,27,20,1.0799999999999996,3.8166666666666655,2.4483333333333333,1.3683333333333334,2.448333330565553,1.3683333333333334,2.448333344158187,1.3683333522307608,-485.07330293352,True,grid_0509_s_+1.080_sig_3.817_dft_opt.xyz,True,True,-284.252662514106,0.10435946807399432,65.48655492461705 +510,27,21,1.0799999999999996,3.8874999999999993,2.48375,1.4037499999999998,2.4837500065532283,1.4037499999999996,2.483750002416592,1.4037499990929605,-484.8941689031331,True,grid_0510_s_+1.080_sig_3.887_dft_opt.xyz,True,True,-284.244434949527,0.11258703265303893,70.64942964643353 +511,27,22,1.0799999999999996,3.958333333333333,2.519166666666666,1.4391666666666667,2.519166676210677,1.4391666666666665,2.519166668925442,1.4391666445087055,-484.7152369653064,True,grid_0511_s_+1.080_sig_3.958_dft_opt.xyz,True,True,-284.236254526265,0.12076745591502913,75.78272274517855 +512,27,23,1.0799999999999996,4.029166666666666,2.5545833333333325,1.4745833333333331,2.5545833465409187,1.4745833333333334,2.554583389429835,1.4745833316214585,-484.5380626841273,True,grid_0512_s_+1.080_sig_4.029_dft_opt.xyz,True,True,-284.228159243683,0.12886273849699137,80.86258926057785 +513,27,24,1.0799999999999996,4.1,2.59,1.51,2.590000016892134,1.5099999999999998,2.5900000468109576,1.5100000336743657,-484.3636241904987,True,grid_0513_s_+1.080_sig_4.100_dft_opt.xyz,True,True,-284.220183640406,0.13683834177402332,85.8673558782841 +514,28,8,1.1999999999999995,2.9666666666666663,2.083333333333333,0.8833333333333333,2.083333333312913,0.8833333333333333,2.0833333911010867,0.8833333120522168,-486.3281933619946,True,grid_0514_s_+1.200_sig_2.967_dft_opt.xyz,True,True,-284.30996555866,0.0470564235200186,29.52835157433736 +515,28,9,1.1999999999999995,3.0375,2.1187499999999995,0.91875,2.118749999834118,0.91875,2.118750062152661,0.918750048331444,-486.47907355355153,True,grid_0515_s_+1.200_sig_3.037_dft_opt.xyz,True,True,-284.316606263396,0.040415718784004184,25.36124643803262 +516,28,10,1.1999999999999995,3.108333333333333,2.1541666666666663,0.9541666666666666,2.15416666596716,0.9541666666666666,2.1541667334393613,0.9541666951264363,-486.54540905269,True,grid_0516_s_+1.200_sig_3.108_dft_opt.xyz,True,True,-284.319688347566,0.037333634614014954,23.42720942150447 +517,28,11,1.1999999999999995,3.1791666666666663,2.189583333333333,0.9895833333333331,2.1895833312761424,0.9895833333333331,2.1895833402886278,0.9895832950468729,-486.5473413636233,True,grid_0517_s_+1.200_sig_3.179_dft_opt.xyz,True,True,-284.319955854876,0.037066127304001384,23.25934605008982 +518,28,12,1.1999999999999995,3.25,2.225,1.025,2.2249999997958017,1.0250000000000004,2.2250000133556505,1.0250000119274503,-486.50030624169983,True,grid_0518_s_+1.200_sig_3.250_dft_opt.xyz,True,True,-284.318004605476,0.03901737670400962,24.48377353485493 +519,28,13,1.1999999999999995,3.320833333333333,2.260416666666666,1.0604166666666666,2.260416666132893,1.0604166666666668,2.260416686240149,1.0604166473752403,-486.4161416538215,True,grid_0519_s_+1.200_sig_3.321_dft_opt.xyz,True,True,-284.314314804956,0.04270717722403106,26.799158318571333 +520,28,14,1.1999999999999995,3.3916666666666666,2.2958333333333334,1.0958333333333334,2.295833332124944,1.0958333333333337,2.295833343747951,1.0958333406518996,-486.3039310378277,True,grid_0520_s_+1.200_sig_3.392_dft_opt.xyz,True,True,-284.309272669665,0.047749312515009024,29.963145983167912 +521,28,15,1.1999999999999995,3.4624999999999995,2.33125,1.13125,2.331249997529878,1.13125,2.3312500304974013,1.1312499985613014,-486.17065212576153,True,grid_0521_s_+1.200_sig_3.462_dft_opt.xyz,True,True,-284.303189618536,0.053832363644005454,33.78031819782341 +522,28,16,1.1999999999999995,3.533333333333333,2.3666666666666663,1.1666666666666667,2.3666666619852896,1.1666666666666667,2.3666666964081386,1.166666664014136,-486.0216965661344,True,grid_0522_s_+1.200_sig_3.533_dft_opt.xyz,True,True,-284.296320395485,0.060701586695017795,38.09082074178629 +523,28,17,1.1999999999999995,3.604166666666666,2.4020833333333327,1.2020833333333332,2.402083324976052,1.2020833333333332,2.402083352690541,1.2020832913982016,-485.8613015512865,True,grid_0523_s_+1.200_sig_3.604_dft_opt.xyz,True,True,-284.288875206027,0.06814677615301434,42.762747662873835 +524,28,18,1.1999999999999995,3.675,2.4375,1.2375,2.437499998188013,1.2375,2.43750003966443,1.2375000170071722,-485.6927794990378,True,grid_0524_s_+1.200_sig_3.675_dft_opt.xyz,True,True,-284.281028046939,0.07599393524100151,47.68691433506614 +525,28,19,1.1999999999999995,3.7458333333333327,2.4729166666666664,1.2729166666666665,2.472916671347784,1.2729166666666665,2.4729166721263,1.2729166662099014,-485.51878564281134,True,grid_0525_s_+1.200_sig_3.746_dft_opt.xyz,True,True,-284.27291586317,0.0841061190100163,52.777386505463824 +526,28,20,1.1999999999999995,3.8166666666666655,2.508333333333333,1.3083333333333331,2.508333340542668,1.3083333333333336,2.508333380321694,1.308333355309163,-485.3397483699932,True,grid_0526_s_+1.200_sig_3.817_dft_opt.xyz,True,True,-284.264634284262,0.0923876979180136,57.974155730433274 +527,28,21,1.1999999999999995,3.8874999999999993,2.5437499999999997,1.3437499999999998,2.5437500103225634,1.3437499999999998,2.543750045092118,1.343750012628811,-485.1579050139498,True,grid_0527_s_+1.200_sig_3.887_dft_opt.xyz,True,True,-284.256256681505,0.10076530067499334,63.23118083037521 +528,28,22,1.1999999999999995,3.958333333333333,2.5791666666666666,1.3791666666666669,2.5791666809540983,1.3791666666666669,2.5791666959095707,1.3791666892787906,-484.9749791141019,True,grid_0528_s_+1.200_sig_3.958_dft_opt.xyz,True,True,-284.247854355922,0.10916762625799947,68.50371973787432 +529,28,23,1.1999999999999995,4.029166666666666,2.614583333333333,1.414583333333333,2.6145833522578537,1.4145833333333329,2.6145833695088947,1.4145833456163315,-484.7923684173306,True,grid_0529_s_+1.200_sig_4.029_dft_opt.xyz,True,True,-284.239492575334,0.11752940684601754,73.75081627689256 +530,28,24,1.1999999999999995,4.1,2.6499999999999995,1.45,2.650000005319937,1.45,2.6500000242227433,1.4499999758874753,-484.6112469437949,True,grid_0530_s_+1.200_sig_4.100_dft_opt.xyz,True,True,-284.231213960286,0.1258080218939881,78.94572565161545 +531,29,9,1.3199999999999998,3.0375,2.17875,0.8587499999999999,2.178749999411976,0.8587499999999998,2.1787500436266134,0.858749987614838,-486.2168684001166,True,grid_0531_s_+1.320_sig_3.037_dft_opt.xyz,True,True,-284.305356520867,0.0516654613130072,32.420566455752585 +532,29,10,1.3199999999999998,3.108333333333333,2.2141666666666664,0.8941666666666666,2.2141666647150444,0.8941666666666666,2.214166691474216,0.8941666489789428,-486.4250884018468,True,grid_0532_s_+1.320_sig_3.108_dft_opt.xyz,True,True,-284.314233566642,0.042788415538041136,26.85013613026957 +533,29,11,1.3199999999999998,3.1791666666666663,2.249583333333333,0.9295833333333332,2.249583333132071,0.9295833333333332,2.249583331412717,0.9295833424999959,-486.5330873115631,True,grid_0533_s_+1.320_sig_3.179_dft_opt.xyz,True,True,-284.319009623539,0.03801235864102637,23.85311517872839 +534,29,12,1.3199999999999998,3.25,2.285,0.965,2.2849999994275016,0.965,2.2849999857294017,0.965000009952079,-486.5648958960028,True,grid_0534_s_+1.320_sig_3.250_dft_opt.xyz,True,True,-284.320549158191,0.036472823989015524,22.88704259894315 +535,29,13,1.3199999999999998,3.320833333333333,2.3204166666666666,1.0004166666666665,2.320416665288863,1.0004166666666665,2.320416675239434,1.0004166765244116,-486.5389051413233,True,grid_0535_s_+1.320_sig_3.321_dft_opt.xyz,True,True,-284.319537940922,0.037484041258039724,23.521591015592048 +536,29,14,1.3199999999999998,3.3916666666666666,2.355833333333333,1.0358333333333334,2.3558333303867305,1.0358333333333332,2.355833383933069,1.0358333887848636,-486.4691980950204,True,grid_0536_s_+1.320_sig_3.392_dft_opt.xyz,True,True,-284.316525480997,0.04049650118304271,25.411938158766837 +537,29,15,1.3199999999999998,3.4624999999999995,2.3912499999999994,1.0712499999999998,2.3912499942296632,1.0712499999999998,2.3912500110787263,1.071250055491968,-486.3665628501652,True,grid_0537_s_+1.320_sig_3.462_dft_opt.xyz,True,True,-284.311954336487,0.045067645692995484,28.28037464607373 +538,29,16,1.3199999999999998,3.533333333333333,2.4266666666666667,1.106666666666667,2.4266666560536403,1.106666666666667,2.4266666670371952,1.1066666753705419,-486.2392670477606,True,grid_0538_s_+1.320_sig_3.533_dft_opt.xyz,True,True,-284.306181615223,0.050840366957004335,31.9028119303648 +539,29,17,1.3199999999999998,3.604166666666666,2.462083333333333,1.1420833333333331,2.462083336759408,1.1420833333333331,2.462083339730007,1.1420833022082477,-486.0942170938124,True,grid_0539_s_+1.320_sig_3.604_dft_opt.xyz,True,True,-284.299495469044,0.05752651313599699,36.09843200265349 +540,29,18,1.3199999999999998,3.675,2.4975,1.1775,2.497500005564982,1.1774999999999998,2.497499999237613,1.1774999731281786,-485.9352498606846,True,grid_0540_s_+1.320_sig_3.675_dft_opt.xyz,True,True,-284.292131882502,0.06489009967799575,40.719152320841246 +541,29,19,1.3199999999999998,3.7458333333333327,2.532916666666666,1.2129166666666664,2.532916675082887,1.2129166666666664,2.5329166942341095,1.2129166243213454,-485.7667553831333,True,grid_0541_s_+1.320_sig_3.746_dft_opt.xyz,True,True,-284.284286835709,0.0727351464710182,45.641993507931176 +542,29,20,1.3199999999999998,3.8166666666666655,2.5683333333333334,1.2483333333333333,2.5683333452833965,1.2483333333333333,2.568333396165647,1.2483333710893028,-485.5916564702573,True,grid_0542_s_+1.320_sig_3.817_dft_opt.xyz,True,True,-284.276120815964,0.08090116621599464,50.76624826329023 +543,29,21,1.3199999999999998,3.8874999999999993,2.60375,1.2837499999999995,2.603750016056321,1.2837499999999995,2.6037500486623126,1.2837499739247822,-485.4116790593683,True,grid_0543_s_+1.320_sig_3.887_dft_opt.xyz,True,True,-284.267752749572,0.08926923260798958,56.01728920385608 +544,29,22,1.3199999999999998,3.958333333333333,2.639166666666666,1.3191666666666666,2.6391666871622,1.3191666666666666,2.6391667260984217,1.3191666737181595,-485.2282334758001,True,grid_0544_s_+1.320_sig_3.958_dft_opt.xyz,True,True,-284.259263642147,0.09775834003301043,61.34428453939607 +545,29,23,1.3199999999999998,4.029166666666666,2.6745833333333326,1.354583333333333,2.674583338943852,1.354583333333333,2.6745833476556973,1.3545833403324545,-485.0430940847296,True,grid_0545_s_+1.320_sig_4.029_dft_opt.xyz,True,True,-284.250724357091,0.1062976250890415,66.70276681378103 +546,29,24,1.3199999999999998,4.1,2.71,1.39,2.710000006896354,1.39,2.709999997980267,1.389999982717281,-484.8578351459999,True,grid_0546_s_+1.320_sig_4.100_dft_opt.xyz,True,True,-284.242204953217,0.11481702896298884,72.04877345805285 +547,30,11,1.4399999999999995,3.1791666666666663,2.309583333333333,0.8695833333333334,2.309583332682724,0.8695833333333332,2.309583377028232,0.8695833335924313,-486.300040083497,True,grid_0547_s_+1.440_sig_3.179_dft_opt.xyz,True,True,-284.308902929633,0.04811905254700832,30.195161356187867 +548,30,12,1.4399999999999995,3.25,2.345,0.9050000000000002,2.3449999983520167,0.905,2.345000038348492,0.9050000125375254,-486.46195971936106,True,grid_0548_s_+1.440_sig_3.250_dft_opt.xyz,True,True,-284.315835289912,0.0411866922680133,25.845039603499774 +549,30,13,1.4399999999999995,3.320833333333333,2.380416666666666,0.9404166666666668,2.380416662963758,0.9404166666666666,2.3804167269497567,0.9404166814715265,-486.5331061112959,True,grid_0549_s_+1.440_sig_3.321_dft_opt.xyz,True,True,-284.319015083418,0.03800689876203478,23.849689052933932 +550,30,14,1.4399999999999995,3.3916666666666666,2.415833333333333,0.9758333333333336,2.415833334756909,0.9758333333333334,2.415833373672565,0.9758333331722515,-486.53604781456863,True,grid_0550_s_+1.440_sig_3.392_dft_opt.xyz,True,True,-284.319240205927,0.037781776253041244,23.70842254571563 +551,30,15,1.4399999999999995,3.4624999999999995,2.4512499999999995,1.01125,2.4512500026456343,1.01125,2.451250040060648,1.0112500053740638,-486.4865303643904,True,grid_0551_s_+1.440_sig_3.462_dft_opt.xyz,True,True,-284.317146211674,0.03987577050600066,25.02242377808135 +552,30,16,1.4399999999999995,3.533333333333333,2.4866666666666664,1.0466666666666669,2.486666671070169,1.046666666666667,2.486666696167004,1.0466666419129187,-486.3979494263933,True,grid_0552_s_+1.440_sig_3.533_dft_opt.xyz,True,True,-284.313241630256,0.043780351923999206,27.47258561012617 +553,30,17,1.4399999999999995,3.604166666666666,2.522083333333333,1.0820833333333333,2.522083340008987,1.0820833333333333,2.5220833397507123,1.0820833559134941,-486.2801606206247,True,grid_0553_s_+1.440_sig_3.604_dft_opt.xyz,True,True,-284.307937009825,0.049084972354989986,30.80128518688157 +554,30,18,1.4399999999999995,3.675,2.5575,1.1175000000000002,2.557500009320494,1.1175000000000002,2.557500027416574,1.1175000162859217,-486.1407082951981,True,grid_0554_s_+1.440_sig_3.675_dft_opt.xyz,True,True,-284.301562935783,0.055459046397004386,34.80107703662529 +555,30,19,1.4399999999999995,3.7458333333333327,2.592916666666666,1.1529166666666666,2.5929166786967324,1.1529166666666664,2.592916709673789,1.152916653970805,-485.9853819652536,True,grid_0555_s_+1.440_sig_3.746_dft_opt.xyz,True,True,-284.294387353022,0.0626346291580262,39.30382320109033 +556,30,20,1.4399999999999995,3.8166666666666655,2.628333333333333,1.1883333333333337,2.628333347678148,1.1883333333333337,2.6283333404115905,1.1883333410779497,-485.8186755867778,True,grid_0556_s_+1.440_sig_3.817_dft_opt.xyz,True,True,-284.286630733262,0.07039124891804249,44.1711755872056 +557,30,21,1.4399999999999995,3.8874999999999993,2.6637499999999994,1.22375,2.6637500156169893,1.2237499999999997,2.6637500429255287,1.223750012808497,-485.6441273660516,True,grid_0557_s_+1.440_sig_3.887_dft_opt.xyz,True,True,-284.278474938286,0.07854704389399103,49.28901420312954 +558,30,22,1.4399999999999995,3.958333333333333,2.6991666666666663,1.2591666666666668,2.699166681292166,1.2591666666666663,2.699166689954966,1.2591666587184487,-485.46424623873935,True,grid_0558_s_+1.440_sig_3.958_dft_opt.xyz,True,True,-284.270066040811,0.08695594136901263,54.56567703513088 +559,30,23,1.4399999999999995,4.029166666666666,2.7345833333333327,1.2945833333333332,2.734583344115401,1.2945833333333332,2.73458339832183,1.2945833594412184,-485.2804523147688,True,grid_0559_s_+1.440_sig_4.029_dft_opt.xyz,True,True,-284.261509026947,0.09551295523300496,59.93528430447536 +560,31,13,1.5599999999999996,3.320833333333333,2.4404166666666662,0.8804166666666666,2.440416668580848,0.8804166666666665,2.4404167037094533,0.8804167107144973,-486.32323349303374,True,grid_0560_s_+1.560_sig_3.321_dft_opt.xyz,True,True,-284.30980233226,0.04721964992000949,29.630777686748857 +561,31,14,1.5599999999999996,3.3916666666666666,2.475833333333333,0.9158333333333336,2.475833336291793,0.9158333333333336,2.475833384062002,0.9158333323224476,-486.4447465601238,True,grid_0561_s_+1.560_sig_3.392_dft_opt.xyz,True,True,-284.315037493622,0.04198448855800052,26.345664333839146 +562,31,15,1.5599999999999996,3.4624999999999995,2.5112499999999995,0.95125,2.511250003859788,0.95125,2.5112500528418464,0.9512500037155327,-486.4840017218983,True,grid_0562_s_+1.560_sig_3.462_dft_opt.xyz,True,True,-284.316831031348,0.04019095083202728,25.22020241870135 +563,31,16,1.5599999999999996,3.533333333333333,2.5466666666666664,0.9866666666666668,2.546666670711957,0.9866666666666668,2.546666666777599,0.9866666679587918,-486.4611645986298,True,grid_0563_s_+1.560_sig_3.533_dft_opt.xyz,True,True,-284.315922750287,0.04109923189304254,25.790157389600513 +564,31,17,1.5599999999999996,3.604166666666666,2.582083333333333,1.0220833333333332,2.582083346564941,1.0220833333333332,2.5820833671841252,1.0220832832464795,-486.3916511955642,True,grid_0564_s_+1.560_sig_3.604_dft_opt.xyz,True,True,-284.312901036587,0.04412094559302204,27.686311364243913 +565,31,18,1.5599999999999996,3.675,2.6175,1.0575,2.617499987798193,1.0575,2.6175000357132236,1.0575000312916414,-486.28725090994567,True,grid_0565_s_+1.560_sig_3.675_dft_opt.xyz,True,True,-284.308240172281,0.04878180989902603,30.61104787358395 +566,31,19,1.5599999999999996,3.7458333333333327,2.652916666666666,1.0929166666666663,2.652916655277348,1.0929166666666668,2.6529166388044896,1.0929167023287376,-486.15697782334735,True,grid_0566_s_+1.560_sig_3.746_dft_opt.xyz,True,True,-284.302321197429,0.054700784750991716,34.325260669933655 +567,31,20,1.5599999999999996,3.8166666666666655,2.688333333333333,1.1283333333333334,2.688333327383877,1.1283333333333334,2.688333336657805,1.1283333126309687,-486.0077255503407,True,grid_0567_s_+1.560_sig_3.817_dft_opt.xyz,True,True,-284.29545168973,0.06157029245002832,38.63594183322853 +568,31,21,1.5599999999999996,3.8874999999999993,2.7237499999999994,1.1637499999999998,2.7237499880392084,1.1637499999999996,2.7237500419027962,1.1637500123196962,-485.8447863250729,True,grid_0568_s_+1.560_sig_3.887_dft_opt.xyz,True,True,-284.287880821272,0.0691411609080319,43.386733517511274 +569,32,14,1.6799999999999995,3.3916666666666666,2.535833333333333,0.8558333333333334,2.5358333237492063,0.8558333333333336,2.535833359308568,0.8558333375235978,-486.1043971576853,True,grid_0569_s_+1.680_sig_3.392_dft_opt.xyz,True,True,-284.300468475853,0.056553506327020386,35.487861011692765 +570,32,15,1.6799999999999995,3.4624999999999995,2.57125,0.8912499999999999,2.5712499962625714,0.8912499999999998,2.57125001236171,0.8912499809938023,-486.28913106044814,True,grid_0570_s_+1.680_sig_3.462_dft_opt.xyz,True,True,-284.30823801825,0.04878396393002049,30.6123995484404 +571,32,16,1.6799999999999995,3.533333333333333,2.6066666666666665,0.9266666666666667,2.6066666583170544,0.9266666666666666,2.6066666931773605,0.9266666608492283,-486.37511263458833,True,grid_0571_s_+1.680_sig_3.533_dft_opt.xyz,True,True,-284.311984064309,0.04503791787101363,28.261720156136857 +572,32,17,1.6799999999999995,3.604166666666666,2.642083333333333,0.9620833333333332,2.6420833167756985,0.9620833333333332,2.6420833559833876,0.9620833607703964,-486.3865553918516,True,grid_0572_s_+1.680_sig_3.604_dft_opt.xyz,True,True,-284.312567662836,0.04445431934402677,27.895506551403333 +573,32,18,1.6799999999999995,3.675,2.6775,0.9975,2.677499993536948,0.9975,2.6774999943182753,0.9974999491444825,-486.34195513343286,True,grid_0573_s_+1.680_sig_3.675_dft_opt.xyz,True,True,-284.31067713527,0.04634484691001717,29.081830510039758 +574,32,19,1.6799999999999995,3.7458333333333327,2.712916666666666,1.0329166666666665,2.7129166897428907,1.0329166666666665,2.7129167495543287,1.0329167137345923,-486.2563458902951,True,grid_0574_s_+1.680_sig_3.746_dft_opt.xyz,True,True,-284.306859198948,0.050162783231996855,31.477621723451637 +575,32,20,1.6799999999999995,3.8166666666666655,2.748333333333333,1.0683333333333334,2.748333341198279,1.0683333333333331,2.748333432778103,1.0683333166527786,-486.1387977179018,True,grid_0575_s_+1.680_sig_3.817_dft_opt.xyz,True,True,-284.301555252342,0.055466729838030915,34.80589846866284 +576,33,16,1.8,3.533333333333333,2.6666666666666665,0.8666666666666666,2.666666680134884,0.8666666666666665,2.6666667179915082,0.8666666636606127,-486.060089643887,True,grid_0576_s_+1.800_sig_3.533_dft_opt.xyz,True,True,-284.298166250778,0.05885573140199085,36.93252905766236 +577,33,17,1.8,3.604166666666666,2.702083333333333,0.902083333333333,2.702083323318109,0.902083333333333,2.702083374656487,0.9020833392928492,-486.2047192680023,True,grid_0577_s_+1.800_sig_3.604_dft_opt.xyz,True,True,-284.304307412624,0.05271456955603071,33.07889181756754 +578,33,18,1.8,3.675,2.7375,0.9375,2.7374999897278776,0.9375,2.7375000452899765,0.937500030414447,-486.259608483326,True,grid_0578_s_+1.800_sig_3.675_dft_opt.xyz,True,True,-284.306738153109,0.050283829071020136,31.553579134234663 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/orca_energies.parquet b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/orca_energies.parquet new file mode 100644 index 0000000000000000000000000000000000000000..5a678e462bdc92506213e99b5a16b7ef8aefa3bd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/orca_energies.parquet @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b94068cc5e1425646a7931aca0313cc236ef976bc560923eabb93b7115a8d0c +size 72086 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/scan_manifest.csv b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/scan_manifest.csv new file mode 100644 index 0000000000000000000000000000000000000000..2a1df7ec73aa694d9733cfe91ea9b688dd534c29 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/scan_manifest.csv @@ -0,0 +1,580 @@ +grid_id,i_s,i_sigma,s,sigma,q_nh_target,q_oh_target,q_nh_relaxed,q_oh_relaxed,xtb_energy_ev,converged,xyz_path,orca_input_path,orca_engrad_input_path,xtb_energy_relative_kcalmol +0,3,16,-1.8000000000000003,3.533333333333333,0.8666666666666665,2.666666666666667,0.8666666447293124,2.666666666666667,-486.51258496047274,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0000_s_-1.800_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0000_s_-1.800_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0000_s_-1.800_sig_3.533.inp,14.253536738751393 +1,3,17,-1.8000000000000003,3.604166666666666,0.9020833333333329,2.7020833333333334,0.9020833246891882,2.702083333333334,-486.79128630168105,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0001_s_-1.800_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0001_s_-1.800_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0001_s_-1.800_sig_3.604.inp,7.826532769597425 +2,3,18,-1.8000000000000003,3.675,0.9374999999999998,2.7375,0.9374999869948861,2.7375,-486.9555996804505,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0002_s_-1.800_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0002_s_-1.800_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0002_s_-1.800_sig_3.675.inp,4.03737720630542 +3,4,14,-1.6800000000000002,3.3916666666666666,0.8558333333333332,2.5358333333333336,0.8558333201224664,2.5358333333333336,-486.4339300696597,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0003_s_-1.680_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0003_s_-1.680_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0003_s_-1.680_sig_3.392.inp,16.067361147550503 +4,4,15,-1.6800000000000002,3.4624999999999995,0.8912499999999997,2.57125,0.8912499823722777,2.57125,-486.7665555306407,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0004_s_-1.680_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0004_s_-1.680_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0004_s_-1.680_sig_3.462.inp,8.396837752514156 +5,4,16,-1.6800000000000002,3.533333333333333,0.9266666666666665,2.6066666666666665,0.9266666613960375,2.6066666666666665,-486.96976669870526,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0005_s_-1.680_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0005_s_-1.680_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0005_s_-1.680_sig_3.533.inp,3.710678087601773 +6,4,17,-1.6800000000000002,3.604166666666666,0.962083333333333,2.642083333333333,0.9620833256629304,2.6420833333333333,-487.07638680022984,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0006_s_-1.680_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0006_s_-1.680_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0006_s_-1.680_sig_3.604.inp,1.2519607641788368 +7,4,18,-1.6800000000000002,3.675,0.9974999999999998,2.6775,0.997499989477411,2.6775000000000007,-487.10822588924725,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0007_s_-1.680_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0007_s_-1.680_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0007_s_-1.680_sig_3.675.inp,0.5177341163917776 +8,4,19,-1.6800000000000002,3.7458333333333327,1.0329166666666663,2.7129166666666666,1.0329166575640163,2.7129166666666666,-487.0834567293607,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0008_s_-1.680_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0008_s_-1.680_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0008_s_-1.680_sig_3.746.inp,1.0889243669060362 +9,4,20,-1.6800000000000002,3.8166666666666664,1.0683333333333331,2.748333333333333,1.0683333191746622,2.748333333333333,-487.0134179673038,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0009_s_-1.680_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0009_s_-1.680_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0009_s_-1.680_sig_3.817.inp,2.704056177118684 +10,5,13,-1.56,3.320833333333333,0.8804166666666664,2.4404166666666667,0.8804166642150031,2.4404166666666662,-486.67721388394006,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0010_s_-1.560_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0010_s_-1.560_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0010_s_-1.560_sig_3.321.inp,10.45710454371887 +11,5,14,-1.56,3.3916666666666666,0.9158333333333333,2.475833333333333,0.9158333284134332,2.475833333333333,-486.92393649489037,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0011_s_-1.560_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0011_s_-1.560_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0011_s_-1.560_sig_3.392.inp,4.767547425037972 +12,5,15,-1.56,3.4624999999999995,0.9512499999999997,2.5112499999999995,0.9512499907973476,2.5112499999999995,-487.06540254840553,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0012_s_-1.560_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0012_s_-1.560_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0012_s_-1.560_sig_3.462.inp,1.5052635641114276 +13,5,16,-1.56,3.533333333333333,0.9866666666666666,2.546666666666667,0.9866666776504726,2.5466666666666664,-487.13067697116975,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0013_s_-1.560_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0013_s_-1.560_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0013_s_-1.560_sig_3.533.inp,0.0 +14,5,17,-1.56,3.604166666666666,1.022083333333333,2.5820833333333333,1.0220833419944184,2.5820833333333333,-487.1272979643993,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0014_s_-1.560_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0014_s_-1.560_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0014_s_-1.560_sig_3.604.inp,0.077921727363386 +15,5,18,-1.56,3.675,1.0574999999999999,2.6174999999999997,1.0575000148736249,2.6174999999999993,-487.07524170336626,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0015_s_-1.560_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0015_s_-1.560_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0015_s_-1.560_sig_3.675.inp,1.2783673184329192 +16,5,19,-1.56,3.7458333333333327,1.0929166666666663,2.652916666666666,1.0929166432238966,2.6529166666666666,-486.98593625141325,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0016_s_-1.560_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0016_s_-1.560_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0016_s_-1.560_sig_3.746.inp,3.3377994391418917 +17,5,20,-1.56,3.8166666666666664,1.1283333333333332,2.6883333333333335,1.1283333156448834,2.6883333333333335,-486.8683952215575,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0017_s_-1.560_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0017_s_-1.560_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0017_s_-1.560_sig_3.817.inp,6.048359288428134 +18,5,21,-1.56,3.8874999999999993,1.1637499999999996,2.72375,1.1637499910486968,2.72375,-486.72974196944784,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0018_s_-1.560_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0018_s_-1.560_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0018_s_-1.560_sig_3.887.inp,9.245778424558676 +19,6,11,-1.4400000000000002,3.1791666666666663,0.869583333333333,2.3095833333333333,0.8695833272246521,2.3095833333333333,-486.53214561455235,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0019_s_-1.440_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0019_s_-1.440_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0019_s_-1.440_sig_3.179.inp,13.802457454870423 +20,6,12,-1.4400000000000002,3.25,0.9049999999999999,2.345,0.9049999981363998,2.345,-486.8277153822143,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0020_s_-1.440_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0020_s_-1.440_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0020_s_-1.440_sig_3.250.inp,6.986458429930564 +21,6,13,-1.4400000000000002,3.320833333333333,0.9404166666666663,2.3804166666666666,0.9404166616103931,2.3804166666666666,-487.0085224121404,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0021_s_-1.440_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0021_s_-1.440_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0021_s_-1.440_sig_3.321.inp,2.8169503323096365 +22,6,14,-1.4400000000000002,3.3916666666666666,0.9758333333333332,2.4158333333333335,0.9758333223006573,2.4158333333333335,-487.1000570499793,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0022_s_-1.440_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0022_s_-1.440_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0022_s_-1.440_sig_3.392.inp,0.7061119769753755 +23,6,15,-1.4400000000000002,3.4624999999999995,1.0112499999999995,2.45125,1.0112499970716824,2.4512499999999995,-487.12232199396277,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0023_s_-1.440_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0023_s_-1.440_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0023_s_-1.440_sig_3.462.inp,0.19267030233377078 +24,6,16,-1.4400000000000002,3.533333333333333,1.0466666666666664,2.486666666666667,1.0466666609326538,2.486666666666667,-487.09103005340205,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0024_s_-1.440_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0024_s_-1.440_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0024_s_-1.440_sig_3.533.inp,0.9142794101850154 +25,6,17,-1.4400000000000002,3.604166666666666,1.0820833333333328,2.5220833333333332,1.0820833482635879,2.5220833333333332,-487.02335414891746,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0025_s_-1.440_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0025_s_-1.440_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0025_s_-1.440_sig_3.604.inp,2.4749224442399593 +26,6,18,-1.4400000000000002,3.675,1.1174999999999997,2.5575,1.1174999941555193,2.5575000000000006,-486.91552839968233,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0026_s_-1.440_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0026_s_-1.440_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0026_s_-1.440_sig_3.675.inp,4.961442657263299 +27,6,19,-1.4400000000000002,3.7458333333333327,1.1529166666666661,2.5929166666666665,1.152916648510994,2.5929166666666665,-486.78791762105266,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0027_s_-1.440_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0027_s_-1.440_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0027_s_-1.440_sig_3.746.inp,7.904216370529018 +28,6,20,-1.4400000000000002,3.8166666666666664,1.188333333333333,2.6283333333333334,1.1883333246644512,2.628333333333334,-486.6426735936483,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0028_s_-1.440_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0028_s_-1.440_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0028_s_-1.440_sig_3.817.inp,11.253622356796143 +29,6,21,-1.4400000000000002,3.8874999999999993,1.2237499999999994,2.66375,1.2237500061380835,2.66375,-486.4885749415295,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0029_s_-1.440_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0029_s_-1.440_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0029_s_-1.440_sig_3.887.inp,14.807220787699567 +30,6,22,-1.4400000000000002,3.958333333333333,1.2591666666666663,2.6991666666666667,1.2591666919151716,2.6991666666666667,-486.3214974082527,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0030_s_-1.440_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0030_s_-1.440_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0030_s_-1.440_sig_3.958.inp,18.660119251951933 +31,6,23,-1.4400000000000002,4.029166666666666,1.2945833333333328,2.734583333333333,1.2945833562595659,2.734583333333333,-486.1484490723468,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0031_s_-1.440_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0031_s_-1.440_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0031_s_-1.440_sig_4.029.inp,22.650707660679135 +32,7,9,-1.3200000000000003,3.0374999999999996,0.8587499999999997,2.17875,0.858750000146255,2.17875,-486.3209061673832,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0032_s_-1.320_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0032_s_-1.320_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0032_s_-1.320_sig_3.037.inp,18.67375358682243 +33,7,10,-1.3200000000000003,3.108333333333333,0.8941666666666663,2.2141666666666664,0.894166670151659,2.2141666666666664,-486.6719622450895,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0033_s_-1.320_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0033_s_-1.320_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0033_s_-1.320_sig_3.108.inp,10.578210181713754 +34,7,11,-1.3200000000000003,3.1791666666666663,0.929583333333333,2.2495833333333333,0.9295833329037974,2.2495833333333333,-486.89741946684694,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0034_s_-1.320_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0034_s_-1.320_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0034_s_-1.320_sig_3.179.inp,5.379044462498942 +35,7,12,-1.3200000000000003,3.25,0.9649999999999999,2.285,0.9649999991214573,2.285,-487.0257696396706,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0035_s_-1.320_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0035_s_-1.320_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0035_s_-1.320_sig_3.250.inp,2.4192199184083645 +36,7,13,-1.3200000000000003,3.320833333333333,1.0004166666666663,2.3204166666666666,1.0004166625034663,2.3204166666666666,-487.0775049630952,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0036_s_-1.320_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0036_s_-1.320_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0036_s_-1.320_sig_3.321.inp,1.2261753225209784 +37,7,14,-1.3200000000000003,3.3916666666666666,1.0358333333333332,2.3558333333333334,1.0358333313755865,2.3558333333333334,-487.0709821902844,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0037_s_-1.320_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0037_s_-1.320_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0037_s_-1.320_sig_3.392.inp,1.3765939985242175 +38,7,15,-1.3200000000000003,3.4624999999999995,1.0712499999999996,2.39125,1.0712499940027038,2.39125,-487.0182458910409,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0038_s_-1.320_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0038_s_-1.320_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0038_s_-1.320_sig_3.462.inp,2.592721639269541 +39,7,16,-1.3200000000000003,3.533333333333333,1.1066666666666665,2.4266666666666667,1.1066666533943228,2.4266666666666663,-486.93050423002694,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0039_s_-1.320_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0039_s_-1.320_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0039_s_-1.320_sig_3.533.inp,4.616091893435271 +40,7,17,-1.3200000000000003,3.604166666666666,1.142083333333333,2.462083333333333,1.1420833296580664,2.4620833333333336,-486.8161080162552,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0040_s_-1.320_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0040_s_-1.320_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0040_s_-1.320_sig_3.604.inp,7.254130579505035 +41,7,18,-1.3200000000000003,3.675,1.1774999999999998,2.4975,1.1774999932338117,2.4975,-486.681673421194,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0041_s_-1.320_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0041_s_-1.320_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0041_s_-1.320_sig_3.675.inp,10.354265197818043 +42,7,19,-1.3200000000000003,3.7458333333333327,1.2129166666666662,2.5329166666666665,1.212916655194716,2.5329166666666665,-486.53244059413225,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0042_s_-1.320_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0042_s_-1.320_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0042_s_-1.320_sig_3.746.inp,13.795655065894998 +43,7,20,-1.3200000000000003,3.8166666666666664,1.248333333333333,2.5683333333333334,1.2483333271197266,2.5683333333333334,-486.3734576023733,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0043_s_-1.320_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0043_s_-1.320_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0043_s_-1.320_sig_3.817.inp,17.46188901594581 +44,7,21,-1.3200000000000003,3.8874999999999993,1.2837499999999995,2.60375,1.2837499828475933,2.60375,-486.2062645523315,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0044_s_-1.320_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0044_s_-1.320_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0044_s_-1.320_sig_3.887.inp,21.317451359402682 +45,7,22,-1.3200000000000003,3.958333333333333,1.3191666666666664,2.6391666666666667,1.319166658839939,2.639166666666666,-486.03439748828674,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0045_s_-1.320_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0045_s_-1.320_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0045_s_-1.320_sig_3.958.inp,25.280798998827503 +46,7,23,-1.3200000000000003,4.029166666666666,1.3545833333333328,2.674583333333333,1.3545833190319876,2.6745833333333326,-485.85997338176657,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0046_s_-1.320_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0046_s_-1.320_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0046_s_-1.320_sig_4.029.inp,29.303113423512652 +47,7,24,-1.3200000000000003,4.1,1.3899999999999997,2.71,1.3900000069806953,2.7099999999999995,-485.6875258277075,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0047_s_-1.320_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0047_s_-1.320_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0047_s_-1.320_sig_4.100.inp,33.27984747726175 +48,8,8,-1.2000000000000002,2.9666666666666663,0.8833333333333331,2.083333333333333,0.8833333332370523,2.083333333333333,-486.45358315140584,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0048_s_-1.200_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0048_s_-1.200_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0048_s_-1.200_sig_2.967.inp,15.614150431588932 +49,8,9,-1.2000000000000002,3.0374999999999996,0.9187499999999997,2.11875,0.9187500001686285,2.1187499999999995,-486.72988111935837,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0049_s_-1.200_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0049_s_-1.200_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0049_s_-1.200_sig_3.037.inp,9.242569552210352 +50,8,10,-1.2000000000000002,3.108333333333333,0.9541666666666664,2.154166666666667,0.9541666663552594,2.1541666666666663,-486.8996484096968,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0050_s_-1.200_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0050_s_-1.200_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0050_s_-1.200_sig_3.108.inp,5.327643832416145 +51,8,11,-1.2000000000000002,3.1791666666666663,0.989583333333333,2.189583333333333,0.9895833373415311,2.189583333333333,-486.98532039239154,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0051_s_-1.200_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0051_s_-1.200_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0051_s_-1.200_sig_3.179.inp,3.3520014819443733 +52,8,12,-1.2000000000000002,3.25,1.025,2.225,1.0250000042583498,2.2249999999999996,-487.0064600951808,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0052_s_-1.200_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0052_s_-1.200_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0052_s_-1.200_sig_3.250.inp,2.8645084790612696 +53,8,13,-1.2000000000000002,3.320833333333333,1.0604166666666663,2.2604166666666665,1.0604166673806177,2.260416666666667,-486.9769811847986,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0053_s_-1.200_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0053_s_-1.200_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0053_s_-1.200_sig_3.321.inp,3.544308128432166 +54,8,14,-1.2000000000000002,3.3916666666666666,1.0958333333333332,2.2958333333333334,1.0958333315478912,2.2958333333333334,-486.90842897186076,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0054_s_-1.200_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0054_s_-1.200_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0054_s_-1.200_sig_3.392.inp,5.125159310330501 +55,8,15,-1.2000000000000002,3.4624999999999995,1.1312499999999996,2.33125,1.131249993315213,2.3312500000000003,-486.8099069444902,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0055_s_-1.200_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0055_s_-1.200_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0055_s_-1.200_sig_3.462.inp,7.397130655048267 +56,8,16,-1.2000000000000002,3.533333333333333,1.1666666666666665,2.3666666666666667,1.1666666620456558,2.3666666666666663,-486.68954840146824,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0056_s_-1.200_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0056_s_-1.200_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0056_s_-1.200_sig_3.533.inp,10.172663884884681 +57,8,17,-1.2000000000000002,3.604166666666666,1.202083333333333,2.402083333333333,1.2020833230010628,2.4020833333333327,-486.5513291857045,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0057_s_-1.200_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0057_s_-1.200_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0057_s_-1.200_sig_3.604.inp,13.360073907654945 +58,8,18,-1.2000000000000002,3.675,1.2374999999999998,2.4375,1.2375000024106242,2.437500000000001,-486.40137539581684,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0058_s_-1.200_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0058_s_-1.200_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0058_s_-1.200_sig_3.675.inp,16.818089569220454 +59,8,19,-1.2000000000000002,3.7458333333333327,1.2729166666666663,2.4729166666666664,1.2729166749435419,2.4729166666666664,-486.2417530247528,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0059_s_-1.200_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0059_s_-1.200_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0059_s_-1.200_sig_3.746.inp,20.49906795255515 +60,8,20,-1.2000000000000002,3.8166666666666664,1.3083333333333331,2.5083333333333333,1.3083333274227542,2.5083333333333337,-486.07611014075843,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0060_s_-1.200_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0060_s_-1.200_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0060_s_-1.200_sig_3.817.inp,24.3188826268532 +61,8,21,-1.2000000000000002,3.8874999999999993,1.3437499999999996,2.5437499999999997,1.343749994769665,2.5437499999999993,-485.9068140420015,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0061_s_-1.200_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0061_s_-1.200_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0061_s_-1.200_sig_3.887.inp,28.222942413418348 +62,8,22,-1.2000000000000002,3.958333333333333,1.3791666666666664,2.5791666666666666,1.3791666549238377,2.5791666666666666,-485.735365688672,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0062_s_-1.200_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0062_s_-1.200_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0062_s_-1.200_sig_3.958.inp,32.17663435683049 +63,8,23,-1.2000000000000002,4.029166666666666,1.4145833333333329,2.614583333333333,1.414583312246391,2.614583333333333,-485.5623311217689,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0063_s_-1.200_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0063_s_-1.200_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0063_s_-1.200_sig_4.029.inp,36.16690524489095 +64,8,24,-1.2000000000000002,4.1,1.4499999999999997,2.65,1.4499999921495177,2.65,-485.3886179936838,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0064_s_-1.200_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0064_s_-1.200_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0064_s_-1.200_sig_4.100.inp,40.17282412155236 +65,9,6,-1.08,2.8249999999999997,0.8724999999999998,1.9525,0.8724999999786551,1.9525,-486.15379538768775,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0065_s_-1.080_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0065_s_-1.080_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0065_s_-1.080_sig_2.825.inp,22.52741873150634 +66,9,7,-1.08,2.895833333333333,0.9079166666666665,1.9879166666666666,0.9079166668794877,1.9879166666666668,-486.4929580941227,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0066_s_-1.080_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0066_s_-1.080_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0066_s_-1.080_sig_2.896.inp,14.706142913472137 +67,9,8,-1.08,2.9666666666666663,0.9433333333333331,2.0233333333333334,0.9433333333450188,2.0233333333333334,-486.7139648384864,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0067_s_-1.080_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0067_s_-1.080_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0067_s_-1.080_sig_2.967.inp,9.609607614872221 +68,9,9,-1.08,3.0374999999999996,0.9787499999999998,2.05875,0.9787499999571958,2.05875,-486.8403592725495,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0068_s_-1.080_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0068_s_-1.080_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0068_s_-1.080_sig_3.037.inp,6.6948834665035815 +69,9,10,-1.08,3.108333333333333,1.0141666666666664,2.0941666666666663,1.014166667356805,2.0941666666666663,-486.89429671733535,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0069_s_-1.080_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0069_s_-1.080_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0069_s_-1.080_sig_3.108.inp,5.451056758595719 +70,9,11,-1.08,3.1791666666666663,1.049583333333333,2.129583333333333,1.0495833340701854,2.129583333333333,-486.8926877113895,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0070_s_-1.080_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0070_s_-1.080_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0070_s_-1.080_sig_3.179.inp,5.488161307700324 +71,9,12,-1.08,3.25,1.085,2.165,1.0850000007552856,2.165,-486.84743822151626,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0071_s_-1.080_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0071_s_-1.080_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0071_s_-1.080_sig_3.250.inp,6.531639066926988 +72,9,13,-1.08,3.320833333333333,1.1204166666666664,2.2004166666666665,1.1204166621371168,2.2004166666666665,-486.7684121249979,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0072_s_-1.080_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0072_s_-1.080_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0072_s_-1.080_sig_3.321.inp,8.35402368046432 +73,9,14,-1.08,3.3916666666666666,1.1558333333333333,2.2358333333333333,1.1558333295580654,2.235833333333334,-486.6634720875848,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0073_s_-1.080_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0073_s_-1.080_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0073_s_-1.080_sig_3.392.inp,10.773997814973239 +74,9,15,-1.08,3.4624999999999995,1.1912499999999997,2.2712499999999998,1.1912499957847709,2.2712499999999998,-486.53888482659295,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0074_s_-1.080_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0074_s_-1.080_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0074_s_-1.080_sig_3.462.inp,13.647047572929702 +75,9,16,-1.08,3.533333333333333,1.2266666666666666,2.3066666666666666,1.2266666576010026,2.3066666666666666,-486.4003401465175,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0075_s_-1.080_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0075_s_-1.080_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0075_s_-1.080_sig_3.533.inp,16.84196297911131 +76,9,17,-1.08,3.604166666666666,1.262083333333333,2.342083333333333,1.2620833376300564,2.3420833333333326,-486.2503785077071,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0076_s_-1.080_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0076_s_-1.080_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0076_s_-1.080_sig_3.604.inp,20.300159641088772 +77,9,18,-1.08,3.675,1.2974999999999999,2.3775,1.2974999948121555,2.3775,-486.09284631688513,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0077_s_-1.080_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0077_s_-1.080_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0077_s_-1.080_sig_3.675.inp,23.932937335279043 +78,9,19,-1.08,3.7458333333333327,1.3329166666666663,2.4129166666666664,1.332916661769094,2.4129166666666664,-485.930345825542,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0078_s_-1.080_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0078_s_-1.080_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0078_s_-1.080_sig_3.746.inp,27.68028673203345 +79,9,20,-1.08,3.8166666666666664,1.3683333333333332,2.4483333333333333,1.3683333205445958,2.4483333333333333,-485.7647697921562,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0079_s_-1.080_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0079_s_-1.080_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0079_s_-1.080_sig_3.817.inp,31.498559795068694 +80,9,21,-1.08,3.8874999999999993,1.4037499999999996,2.4837499999999997,1.4037499956104886,2.4837499999999997,-485.5969171365545,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0080_s_-1.080_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0080_s_-1.080_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0080_s_-1.080_sig_3.887.inp,35.3693330002061 +81,9,22,-1.08,3.958333333333333,1.4391666666666665,2.5191666666666666,1.4391666586643057,2.5191666666666666,-485.42754502191474,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0081_s_-1.080_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0081_s_-1.080_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0081_s_-1.080_sig_3.958.inp,39.27514575422566 +82,9,23,-1.08,4.029166666666666,1.474583333333333,2.554583333333333,1.4745833201675982,2.554583333333334,-485.2578929238657,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0082_s_-1.080_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0082_s_-1.080_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0082_s_-1.080_sig_4.029.inp,43.18741507739839 +83,9,24,-1.08,4.1,1.5099999999999998,2.59,1.5099999808319153,2.59,-485.08904303178,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0083_s_-1.080_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0083_s_-1.080_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0083_s_-1.080_sig_4.100.inp,47.08118509630474 +84,10,4,-0.9600000000000002,2.683333333333333,0.8616666666666665,1.8216666666666668,0.8616666671166542,1.821666666666667,-485.77125551626017,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0084_s_-0.960_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0084_s_-0.960_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0084_s_-0.960_sig_2.683.inp,31.348995482322987 +85,10,5,-0.9600000000000002,2.7541666666666664,0.8970833333333331,1.8570833333333332,0.8970833333323743,1.857083333333333,-486.1777727948467,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0085_s_-0.960_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0085_s_-0.960_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0085_s_-0.960_sig_2.754.inp,21.974486727977084 +86,10,6,-0.9600000000000002,2.8249999999999997,0.9324999999999998,1.8925,0.9324999999997569,1.8924999999999998,-486.45402965131836,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0086_s_-0.960_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0086_s_-0.960_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0086_s_-0.960_sig_2.825.inp,15.603853901627506 +87,10,7,-0.9600000000000002,2.895833333333333,0.9679166666666664,1.9279166666666665,0.9679166666665389,1.9279166666666665,-486.6280370704673,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0087_s_-0.960_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0087_s_-0.960_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0087_s_-0.960_sig_2.896.inp,11.591148513544645 +88,10,8,-0.9600000000000002,2.9666666666666663,1.003333333333333,1.9633333333333334,1.0033333333080645,1.9633333333333334,-486.72184729060166,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0088_s_-0.960_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0088_s_-0.960_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0088_s_-0.960_sig_2.967.inp,9.427833997236027 +89,10,9,-0.9600000000000002,3.0374999999999996,1.0387499999999998,1.9987499999999998,1.0387499999443577,1.99875,-486.75537231694557,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0089_s_-0.960_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0089_s_-0.960_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0089_s_-0.960_sig_3.037.inp,8.654728721014035 +90,10,10,-0.9600000000000002,3.108333333333333,1.0741666666666663,2.0341666666666667,1.0741666665697776,2.0341666666666667,-486.74128343976577,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0090_s_-0.960_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0090_s_-0.960_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0090_s_-0.960_sig_3.108.inp,8.979625864181449 +91,10,11,-0.9600000000000002,3.1791666666666663,1.1095833333333331,2.069583333333333,1.1095833339163443,2.069583333333333,-486.68530886548393,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0091_s_-0.960_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0091_s_-0.960_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0091_s_-0.960_sig_3.179.inp,10.270429882279624 +92,10,12,-0.9600000000000002,3.25,1.145,2.105,1.1450000013457786,2.105,-486.6003975291562,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0092_s_-0.960_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0092_s_-0.960_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0092_s_-0.960_sig_3.250.inp,12.228531315298678 +93,10,13,-0.9600000000000002,3.320833333333333,1.1804166666666664,2.1404166666666664,1.1804166691414322,2.1404166666666664,-486.4927599980108,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0093_s_-0.960_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0093_s_-0.960_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0093_s_-0.960_sig_3.321.inp,14.710711117169524 +94,10,14,-0.9600000000000002,3.3916666666666666,1.2158333333333333,2.1758333333333333,1.2158333309284641,2.1758333333333333,-486.3685456056681,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0094_s_-0.960_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0094_s_-0.960_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0094_s_-0.960_sig_3.392.inp,17.575162322002136 +95,10,15,-0.9600000000000002,3.4624999999999995,1.2512499999999998,2.2112499999999997,1.2512499977869727,2.21125,-486.23080951919934,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0095_s_-0.960_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0095_s_-0.960_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0095_s_-0.960_sig_3.462.inp,20.751431121400227 +96,10,16,-0.9600000000000002,3.533333333333333,1.2866666666666666,2.2466666666666666,1.2866666645849507,2.2466666666666666,-486.0836764123614,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0096_s_-0.960_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0096_s_-0.960_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0096_s_-0.960_sig_3.533.inp,24.144400303183197 +97,10,17,-0.9600000000000002,3.604166666666666,1.322083333333333,2.282083333333333,1.322083330765326,2.282083333333333,-485.93000448246545,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0097_s_-0.960_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0097_s_-0.960_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0097_s_-0.960_sig_3.604.inp,27.688158288368452 +98,10,18,-0.9600000000000002,3.675,1.3575,2.3175,1.3574999960070546,2.3175,-485.77204558860427,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0098_s_-0.960_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0098_s_-0.960_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0098_s_-0.960_sig_3.675.inp,31.330775985891968 +99,10,19,-0.9600000000000002,3.7458333333333327,1.3929166666666664,2.3529166666666663,1.3929166600743161,2.352916666666666,-485.6109760290856,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0099_s_-0.960_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0099_s_-0.960_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0099_s_-0.960_sig_3.746.inp,35.045127319288525 +100,10,20,-0.9600000000000002,3.8166666666666664,1.4283333333333332,2.388333333333333,1.428333321676603,2.3883333333333328,-485.4474741181861,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0100_s_-0.960_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0100_s_-0.960_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0100_s_-0.960_sig_3.817.inp,38.81556999372725 +101,10,21,-0.9600000000000002,3.8874999999999993,1.4637499999999997,2.4237499999999996,1.4637499968591026,2.4237499999999996,-485.2827547842193,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0101_s_-0.960_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0101_s_-0.960_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0101_s_-0.960_sig_3.887.inp,42.61408710387504 +102,10,22,-0.9600000000000002,3.958333333333333,1.4991666666666665,2.4591666666666665,1.4991666613540777,2.4591666666666665,-485.1180352738632,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0102_s_-0.960_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0102_s_-0.960_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0102_s_-0.960_sig_3.958.inp,46.412608281656496 +103,10,23,-0.9600000000000002,4.029166666666666,1.534583333333333,2.494583333333333,1.5345833247349765,2.494583333333333,-484.95425230176147,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0103_s_-0.960_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0103_s_-0.960_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0103_s_-0.960_sig_4.029.inp,50.189532379739106 +104,10,24,-0.9600000000000002,4.1,1.5699999999999998,2.53,1.5700000047645923,2.5299999999999994,-484.7929586936589,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0104_s_-0.960_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0104_s_-0.960_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0104_s_-0.960_sig_4.100.inp,53.909050394902536 +105,11,2,-0.8400000000000003,2.5416666666666665,0.8508333333333331,1.6908333333333334,0.8508333324739091,1.6908333333333332,-485.27516110052414,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0105_s_-0.840_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0105_s_-0.840_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0105_s_-0.840_sig_2.542.inp,42.78920156524723 +106,11,3,-0.8400000000000003,2.6125,0.8862499999999998,1.72625,0.886250000572928,1.72625,-485.76646210500286,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0106_s_-0.840_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0106_s_-0.840_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0106_s_-0.840_sig_2.612.inp,31.459534143683406 +107,11,4,-0.8400000000000003,2.683333333333333,0.9216666666666664,1.7616666666666667,0.9216666666825919,1.7616666666666667,-486.1112288513964,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0107_s_-0.840_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0107_s_-0.840_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0107_s_-0.840_sig_2.683.inp,23.509026127120645 +108,11,5,-0.8400000000000003,2.7541666666666664,0.9570833333333331,1.7970833333333334,0.9570833333251864,1.7970833333333331,-486.3449559522406,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0108_s_-0.840_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0108_s_-0.840_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0108_s_-0.840_sig_2.754.inp,18.119152514342943 +109,11,6,-0.8400000000000003,2.8249999999999997,0.9924999999999997,1.8325,0.9924999999999484,1.8325000000000002,-486.48876622756234,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0109_s_-0.840_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0109_s_-0.840_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0109_s_-0.840_sig_2.825.inp,14.802809628116254 +110,11,7,-0.8400000000000003,2.895833333333333,1.0279166666666664,1.8679166666666667,1.0279166666595423,1.8679166666666667,-486.56180057131763,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0110_s_-0.840_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0110_s_-0.840_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0110_s_-0.840_sig_2.896.inp,13.118598080497648 +111,11,8,-0.8400000000000003,2.9666666666666663,1.063333333333333,1.9033333333333333,1.0633333333287176,1.9033333333333329,-486.5791911538209,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0111_s_-0.840_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0111_s_-0.840_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0111_s_-0.840_sig_2.967.inp,12.717561823227662 +112,11,9,-0.8400000000000003,3.0374999999999996,1.0987499999999997,1.93875,1.0987499999163262,1.9387500000000004,-486.5542325860454,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0112_s_-0.840_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0112_s_-0.840_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0112_s_-0.840_sig_3.037.inp,13.293119922310236 +113,11,10,-0.8400000000000003,3.108333333333333,1.1341666666666663,1.9741666666666666,1.1341666662496919,1.9741666666666668,-486.49401170757926,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0113_s_-0.840_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0113_s_-0.840_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0113_s_-0.840_sig_3.108.inp,14.681846016162583 +114,11,11,-0.8400000000000003,3.1791666666666663,1.169583333333333,2.0095833333333335,1.1695833319996904,2.009583333333333,-486.40729755527246,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0114_s_-0.840_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0114_s_-0.840_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0114_s_-0.840_sig_3.179.inp,16.681521362687153 +115,11,12,-0.8400000000000003,3.25,1.2049999999999998,2.045,1.204999996857,2.0450000000000004,-486.30015918505774,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0115_s_-0.840_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0115_s_-0.840_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0115_s_-0.840_sig_3.250.inp,19.152190242978097 +116,11,13,-0.8400000000000003,3.320833333333333,1.2404166666666663,2.0804166666666664,1.2404166664154241,2.080416666666666,-486.17745142671845,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0116_s_-0.840_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0116_s_-0.840_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0116_s_-0.840_sig_3.321.inp,21.981897651178592 +117,11,14,-0.8400000000000003,3.3916666666666666,1.2758333333333332,2.1158333333333337,1.2758333306780278,2.115833333333333,-486.04588743619354,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0117_s_-0.840_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0117_s_-0.840_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0117_s_-0.840_sig_3.392.inp,25.015834573173187 +118,11,15,-0.8400000000000003,3.4624999999999995,1.3112499999999996,2.15125,1.3112500061633983,2.15125,-485.90522894370145,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0118_s_-0.840_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0118_s_-0.840_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0118_s_-0.840_sig_3.462.inp,28.259495639253903 +119,11,16,-0.8400000000000003,3.533333333333333,1.3466666666666665,2.1866666666666665,1.346666667756205,2.1866666666666665,-485.7570288796185,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0119_s_-0.840_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0119_s_-0.840_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0119_s_-0.840_sig_3.533.inp,31.67706943333975 +120,11,17,-0.8400000000000003,3.604166666666666,1.3820833333333329,2.222083333333333,1.3820833350655293,2.2220833333333325,-485.6046193374359,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0120_s_-0.840_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0120_s_-0.840_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0120_s_-0.840_sig_3.604.inp,35.191716073709294 +121,11,18,-0.8400000000000003,3.675,1.4174999999999998,2.2575000000000003,1.4175000020953512,2.2575,-485.448758715587,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0121_s_-0.840_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0121_s_-0.840_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0121_s_-0.840_sig_3.675.inp,38.78594648148068 +122,11,19,-0.8400000000000003,3.7458333333333327,1.4529166666666662,2.2929166666666667,1.4529166685596164,2.292916666666667,-485.29058598352657,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0122_s_-0.840_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0122_s_-0.840_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0122_s_-0.840_sig_3.746.inp,42.43349540376803 +123,11,20,-0.8400000000000003,3.8166666666666664,1.488333333333333,2.328333333333333,1.488333339532833,2.328333333333333,-485.13144914038344,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0123_s_-0.840_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0123_s_-0.840_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0123_s_-0.840_sig_3.817.inp,46.103277250117486 +124,11,21,-0.8400000000000003,3.8874999999999993,1.5237499999999995,2.3637499999999996,1.5237499917723076,2.36375,-484.97242376253257,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0124_s_-0.840_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0124_s_-0.840_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0124_s_-0.840_sig_3.887.inp,49.770488646419246 +125,11,22,-0.8400000000000003,3.958333333333333,1.5591666666666664,2.399166666666667,1.5591666602350442,2.3991666666666664,-484.81435319252085,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0125_s_-0.840_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0125_s_-0.840_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0125_s_-0.840_sig_3.958.inp,53.415681656496545 +126,11,23,-0.8400000000000003,4.029166666666666,1.5945833333333328,2.4345833333333333,1.5945833243744723,2.4345833333333333,-484.6579343197742,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0126_s_-0.840_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0126_s_-0.840_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0126_s_-0.840_sig_4.029.inp,57.02278563251193 +127,11,24,-0.8400000000000003,4.1,1.6299999999999997,2.4699999999999998,1.6300000038154547,2.4699999999999998,-484.5045930540999,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0127_s_-0.840_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0127_s_-0.840_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0127_s_-0.840_sig_4.100.inp,60.55891832154335 +128,12,1,-0.7200000000000002,2.470833333333333,0.8754166666666665,1.5954166666666667,0.8754166672824608,1.595416666666667,-485.2332514676356,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0128_s_-0.720_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0128_s_-0.720_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0128_s_-0.720_sig_2.471.inp,43.75566041238628 +129,12,2,-0.7200000000000002,2.5416666666666665,0.9108333333333332,1.6308333333333334,0.9108333345005204,1.6308333333333334,-485.6667344179263,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0129_s_-0.720_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0129_s_-0.720_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0129_s_-0.720_sig_2.542.inp,33.759308654622906 +130,12,3,-0.7200000000000002,2.6125,0.9462499999999998,1.66625,0.9462499998759235,1.66625,-485.97047839550095,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0130_s_-0.720_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0130_s_-0.720_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0130_s_-0.720_sig_2.612.inp,26.75480791912173 +131,12,4,-0.7200000000000002,2.683333333333333,0.9816666666666665,1.7016666666666667,0.9816666668834252,1.7016666666666669,-486.1752904605769,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0131_s_-0.720_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0131_s_-0.720_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0131_s_-0.720_sig_2.683.inp,22.031730701528463 +132,12,5,-0.7200000000000002,2.7541666666666664,1.0170833333333331,1.7370833333333333,1.0170833333386249,1.7370833333333335,-486.29740694903927,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0132_s_-0.720_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0132_s_-0.720_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0132_s_-0.720_sig_2.754.inp,19.21565829712538 +133,12,6,-0.7200000000000002,2.8249999999999997,1.0524999999999998,1.7725,1.0525000001631042,1.7725000000000002,-486.359272015784,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0133_s_-0.720_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0133_s_-0.720_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0133_s_-0.720_sig_2.825.inp,17.789016330508595 +134,12,7,-0.7200000000000002,2.895833333333333,1.0879166666666664,1.8079166666666666,1.0879166666670081,1.8079166666666668,-486.37084112172914,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0134_s_-0.720_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0134_s_-0.720_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0134_s_-0.720_sig_2.896.inp,17.52222647759003 +135,12,8,-0.7200000000000002,2.9666666666666663,1.123333333333333,1.8433333333333333,1.1233333333327626,1.8433333333333335,-486.342726614209,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0135_s_-0.720_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0135_s_-0.720_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0135_s_-0.720_sig_2.967.inp,18.170562257529927 +136,12,9,-0.7200000000000002,3.0374999999999996,1.1587499999999997,1.87875,1.1587499999484818,1.8787500000000001,-486.28421091008687,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0136_s_-0.720_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0136_s_-0.720_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0136_s_-0.720_sig_3.037.inp,19.519966106899425 +137,12,10,-0.7200000000000002,3.108333333333333,1.1941666666666664,1.9141666666666666,1.1941666663292487,1.9141666666666668,-486.20053313121593,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0137_s_-0.720_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0137_s_-0.720_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0137_s_-0.720_sig_3.108.inp,21.44962103644463 +138,12,11,-0.7200000000000002,3.1791666666666663,1.229583333333333,1.9495833333333332,1.229583332229708,1.9495833333333334,-486.09791301501986,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0138_s_-0.720_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0138_s_-0.720_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0138_s_-0.720_sig_3.179.inp,23.816096530418864 +139,12,12,-0.7200000000000002,3.25,1.265,1.985,1.2649999975237767,1.985,-485.9807446792497,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0139_s_-0.720_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0139_s_-0.720_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0139_s_-0.720_sig_3.250.inp,26.518061852110733 +140,12,13,-0.7200000000000002,3.320833333333333,1.3004166666666663,2.0204166666666667,1.3004166649189626,2.020416666666667,-485.8531169308727,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0140_s_-0.720_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0140_s_-0.720_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0140_s_-0.720_sig_3.321.inp,29.461226896946354 +141,12,14,-0.7200000000000002,3.3916666666666666,1.3358333333333332,2.055833333333333,1.3358333313571054,2.055833333333334,-485.7170660604633,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0141_s_-0.720_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0141_s_-0.720_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0141_s_-0.720_sig_3.392.inp,32.598633700721024 +142,12,15,-0.7200000000000002,3.4624999999999995,1.3712499999999996,2.0912499999999996,1.371249999403532,2.0912499999999996,-485.57520223674254,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0142_s_-0.720_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0142_s_-0.720_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0142_s_-0.720_sig_3.462.inp,35.87009035815862 +143,12,16,-0.7200000000000002,3.533333333333333,1.4066666666666665,2.126666666666667,1.4066666712574067,2.126666666666667,-485.42858768327807,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0143_s_-0.720_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0143_s_-0.720_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0143_s_-0.720_sig_3.533.inp,39.25110141812185 +144,12,17,-0.7200000000000002,3.604166666666666,1.442083333333333,2.1620833333333334,1.442083330722895,2.1620833333333334,-485.2811832532573,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0144_s_-0.720_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0144_s_-0.720_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0144_s_-0.720_sig_3.604.inp,42.650327459542545 +145,12,18,-0.7200000000000002,3.675,1.4774999999999998,2.1975,1.4775000081451375,2.1975,-485.13108844745534,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0145_s_-0.720_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0145_s_-0.720_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0145_s_-0.720_sig_3.675.inp,46.11159502451527 +146,12,19,-0.7200000000000002,3.7458333333333327,1.5129166666666662,2.232916666666666,1.512916668023856,2.2329166666666658,-484.97828160375155,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0146_s_-0.720_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0146_s_-0.720_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0146_s_-0.720_sig_3.746.inp,49.6354036532798 +147,12,20,-0.7200000000000002,3.8166666666666664,1.5483333333333331,2.2683333333333335,1.5483333354155746,2.268333333333333,-484.8255555061133,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0147_s_-0.720_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0147_s_-0.720_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0147_s_-0.720_sig_3.817.inp,53.15735023401348 +148,12,21,-0.7200000000000002,3.8874999999999993,1.5837499999999995,2.30375,1.583750002744335,2.30375,-484.6737114096624,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0148_s_-0.720_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0148_s_-0.720_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0148_s_-0.720_sig_3.887.inp,56.65895738936946 +149,12,22,-0.7200000000000002,3.958333333333333,1.6191666666666664,2.3391666666666664,1.6191666704166325,2.339166666666666,-484.5234213727913,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0149_s_-0.720_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0149_s_-0.720_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0149_s_-0.720_sig_3.958.inp,60.12472708860117 +150,12,23,-0.7200000000000002,4.029166666666666,1.6545833333333329,2.374583333333333,1.6545833384390414,2.374583333333333,-484.3752498610353,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0150_s_-0.720_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0150_s_-0.720_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0150_s_-0.720_sig_4.029.inp,63.54164245055336 +151,12,24,-0.7200000000000002,4.1,1.6899999999999997,2.41,1.6900000061612372,2.4099999999999997,-484.2296745584054,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0151_s_-0.720_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0151_s_-0.720_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0151_s_-0.720_sig_4.100.inp,66.8986878230537 +152,13,0,-0.6000000000000001,2.4,0.8999999999999999,1.5,0.9000000063362843,1.5,-485.0865853112248,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0152_s_-0.600_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0152_s_-0.600_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0152_s_-0.600_sig_2.400.inp,47.1378614642588 +153,13,1,-0.6000000000000001,2.470833333333333,0.9354166666666666,1.5354166666666667,0.9354166699066732,1.5354166666666667,-485.4829613533163,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0153_s_-0.600_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0153_s_-0.600_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0153_s_-0.600_sig_2.471.inp,37.99721511948405 +154,13,2,-0.6000000000000001,2.5416666666666665,0.9708333333333332,1.5708333333333333,0.9708333336419517,1.5708333333333329,-485.7643969236452,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0154_s_-0.600_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0154_s_-0.600_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0154_s_-0.600_sig_2.542.inp,31.507158345005895 +155,13,3,-0.6000000000000001,2.6125,1.0062499999999999,1.60625,1.0062500005456554,1.60625,-485.9543834368574,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0155_s_-0.600_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0155_s_-0.600_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0155_s_-0.600_sig_2.612.inp,27.125966388028985 +156,13,4,-0.6000000000000001,2.683333333333333,1.0416666666666665,1.6416666666666666,1.0416666685843377,1.6416666666666666,-486.069755250069,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0156_s_-0.600_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0156_s_-0.600_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0156_s_-0.600_sig_2.683.inp,24.465429850154287 +157,13,5,-0.6000000000000001,2.7541666666666664,1.0770833333333332,1.6770833333333333,1.0770833333497567,1.6770833333333333,-486.1285448620195,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0157_s_-0.600_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0157_s_-0.600_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0157_s_-0.600_sig_2.754.inp,23.109709537820432 +158,13,6,-0.6000000000000001,2.8249999999999997,1.1124999999999998,1.7125,1.1125000000042962,1.7125,-486.1383704283779,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0158_s_-0.600_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0158_s_-0.600_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0158_s_-0.600_sig_2.825.inp,22.883126652675575 +159,13,7,-0.6000000000000001,2.895833333333333,1.1479166666666665,1.7479166666666666,1.1479166666959424,1.7479166666666666,-486.1142529229168,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0159_s_-0.600_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0159_s_-0.600_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0159_s_-0.600_sig_2.896.inp,23.439289398978126 +160,13,8,-0.6000000000000001,2.9666666666666663,1.1833333333333331,1.7833333333333332,1.1833333333332678,1.7833333333333334,-486.0617529410039,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0160_s_-0.600_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0160_s_-0.600_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0160_s_-0.600_sig_2.967.inp,24.64996743401062 +161,13,9,-0.6000000000000001,3.0374999999999996,1.2187499999999998,1.8187499999999999,1.2187499999880822,1.81875,-485.9850642744838,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0161_s_-0.600_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0161_s_-0.600_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0161_s_-0.600_sig_3.037.inp,26.418449645027742 +162,13,10,-0.6000000000000001,3.108333333333333,1.2541666666666664,1.8541666666666665,1.2541666665523596,1.8541666666666667,-485.8902103544837,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0162_s_-0.600_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0162_s_-0.600_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0162_s_-0.600_sig_3.108.inp,28.60583244586908 +163,13,11,-0.6000000000000001,3.1791666666666663,1.289583333333333,1.8895833333333332,1.289583332924217,1.8895833333333332,-485.7812552477879,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0163_s_-0.600_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0163_s_-0.600_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0163_s_-0.600_sig_3.179.inp,31.11839625398579 +164,13,12,-0.6000000000000001,3.25,1.325,1.925,1.3249999992915822,1.9250000000000005,-485.66158157261765,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0164_s_-0.600_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0164_s_-0.600_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0164_s_-0.600_sig_3.250.inp,33.878136060001 +165,13,13,-0.6000000000000001,3.320833333333333,1.3604166666666664,1.9604166666666665,1.360416664577962,1.960416666666667,-485.53388353337465,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0165_s_-0.600_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0165_s_-0.600_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0165_s_-0.600_sig_3.321.inp,36.82292205030052 +166,13,14,-0.6000000000000001,3.3916666666666666,1.3958333333333333,1.9958333333333333,1.3958333367757945,1.9958333333333331,-485.3997198273913,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0166_s_-0.600_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0166_s_-0.600_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0166_s_-0.600_sig_3.392.inp,39.916809819669844 +167,13,15,-0.6000000000000001,3.4624999999999995,1.4312499999999997,2.03125,1.4312500006800375,2.0312500000000004,-485.26020717100386,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0167_s_-0.600_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0167_s_-0.600_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0167_s_-0.600_sig_3.462.inp,43.134047284197344 +168,13,16,-0.6000000000000001,3.533333333333333,1.4666666666666666,2.0666666666666664,1.4666666675024163,2.066666666666666,-485.11748883526894,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0168_s_-0.600_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0168_s_-0.600_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0168_s_-0.600_sig_3.533.inp,46.42520945177988 +169,13,17,-0.6000000000000001,3.604166666666666,1.502083333333333,2.102083333333333,1.5020833354734429,2.1020833333333324,-484.97206197162313,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0169_s_-0.600_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0169_s_-0.600_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0169_s_-0.600_sig_3.604.inp,49.77883174086176 +170,13,18,-0.6000000000000001,3.675,1.5374999999999999,2.1375,1.5374999961912605,2.1375,-484.82820131266567,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0170_s_-0.600_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0170_s_-0.600_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0170_s_-0.600_sig_3.675.inp,53.09633650103309 +171,13,19,-0.6000000000000001,3.7458333333333327,1.5729166666666663,2.1729166666666666,1.572916668731918,2.1729166666666666,-484.6838584330297,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0171_s_-0.600_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0171_s_-0.600_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0171_s_-0.600_sig_3.746.inp,56.424961531388355 +172,13,20,-0.6000000000000001,3.8166666666666664,1.6083333333333332,2.208333333333333,1.6083333365308516,2.208333333333333,-484.5385205255757,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0172_s_-0.600_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0172_s_-0.600_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0172_s_-0.600_sig_3.817.inp,59.77653244247787 +173,13,21,-0.6000000000000001,3.8874999999999993,1.6437499999999996,2.2437499999999995,1.6437500045830833,2.2437499999999995,-484.3945703901677,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0173_s_-0.600_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0173_s_-0.600_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0173_s_-0.600_sig_3.887.inp,63.096100578089356 +174,13,22,-0.6000000000000001,3.958333333333333,1.6791666666666665,2.279166666666667,1.6791666730979653,2.279166666666667,-484.2525728112592,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0174_s_-0.600_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0174_s_-0.600_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0174_s_-0.600_sig_3.958.inp,66.37064170264406 +175,13,23,-0.6000000000000001,4.029166666666666,1.714583333333333,2.314583333333333,1.7145833419789667,2.3145833333333337,-484.1129989280774,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0175_s_-0.600_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0175_s_-0.600_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0175_s_-0.600_sig_4.029.inp,69.5892910902307 +176,13,24,-0.6000000000000001,4.1,1.7499999999999998,2.3499999999999996,1.7500000109963003,2.3499999999999996,-483.9762419175798,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0176_s_-0.600_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0176_s_-0.600_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0176_s_-0.600_sig_4.100.inp,72.74298186712855 +177,14,0,-0.4800000000000002,2.4,0.9599999999999999,1.44,0.9600000040936412,1.4399999999999997,-485.2361184104745,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0177_s_-0.480_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0177_s_-0.480_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0177_s_-0.480_sig_2.400.inp,43.68954715679579 +178,14,1,-0.4800000000000002,2.470833333333333,0.9954166666666665,1.4754166666666668,0.9954166688858742,1.4754166666666668,-485.50772391350006,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0178_s_-0.480_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0178_s_-0.480_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0178_s_-0.480_sig_2.471.inp,37.426177061692385 +179,14,2,-0.4800000000000002,2.5416666666666665,1.0308333333333333,1.5108333333333333,1.0308333339618145,1.5108333333333335,-485.69541075236344,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0179_s_-0.480_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0179_s_-0.480_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0179_s_-0.480_sig_2.542.inp,33.09801684149703 +180,14,3,-0.4800000000000002,2.6125,1.0662499999999997,1.5462500000000001,1.0662500018732575,1.5462500000000001,-485.8150733501319,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0180_s_-0.480_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0180_s_-0.480_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0180_s_-0.480_sig_2.612.inp,30.33853248637021 +181,14,4,-0.4800000000000002,2.683333333333333,1.1016666666666666,1.5816666666666666,1.101666668393162,1.5816666666666668,-485.8773954725911,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0181_s_-0.480_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0181_s_-0.480_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0181_s_-0.480_sig_2.683.inp,28.901350567278037 +182,14,5,-0.4800000000000002,2.7541666666666664,1.137083333333333,1.6170833333333334,1.1370833335051977,1.6170833333333334,-485.89771338916614,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0182_s_-0.480_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0182_s_-0.480_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0182_s_-0.480_sig_2.754.inp,28.43280839985766 +183,14,6,-0.4800000000000002,2.8249999999999997,1.1724999999999999,1.6524999999999999,1.172500000030501,1.6524999999999999,-485.88294725565305,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0183_s_-0.480_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0183_s_-0.480_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0183_s_-0.480_sig_2.825.inp,28.77332344110665 +184,14,7,-0.4800000000000002,2.895833333333333,1.2079166666666663,1.6879166666666667,1.207916666667126,1.687916666666667,-485.8395077806243,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0184_s_-0.480_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0184_s_-0.480_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0184_s_-0.480_sig_2.896.inp,29.77506127709084 +185,14,8,-0.4800000000000002,2.9666666666666663,1.2433333333333332,1.7233333333333332,1.2433333333324517,1.723333333333333,-485.7732770743736,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0185_s_-0.480_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0185_s_-0.480_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0185_s_-0.480_sig_2.967.inp,31.302377256653394 +186,14,9,-0.4800000000000002,3.0374999999999996,1.2787499999999996,1.75875,1.2787500000004608,1.75875,-485.6889293640043,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0186_s_-0.480_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0186_s_-0.480_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0186_s_-0.480_sig_3.037.inp,33.247481169616805 +187,14,10,-0.4800000000000002,3.108333333333333,1.3141666666666665,1.7941666666666665,1.3141666667032887,1.7941666666666665,-485.5903473370859,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0187_s_-0.480_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0187_s_-0.480_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0187_s_-0.480_sig_3.108.inp,35.520836136424 +188,14,11,-0.4800000000000002,3.1791666666666663,1.349583333333333,1.8295833333333333,1.3495833336932201,1.8295833333333333,-485.4807648762409,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0188_s_-0.480_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0188_s_-0.480_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0188_s_-0.480_sig_3.179.inp,38.04786707121231 +189,14,12,-0.4800000000000002,3.25,1.3849999999999998,1.8650000000000002,1.3850000016690902,1.8650000000000002,-485.3623864243128,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0189_s_-0.480_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0189_s_-0.480_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0189_s_-0.480_sig_3.250.inp,40.7777383273246 +190,14,13,-0.4800000000000002,3.320833333333333,1.4204166666666662,1.9004166666666666,1.4204166668087677,1.9004166666666669,-485.2365561061369,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0190_s_-0.480_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0190_s_-0.480_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0190_s_-0.480_sig_3.321.inp,43.679453657613436 +191,14,14,-0.4800000000000002,3.3916666666666666,1.455833333333333,1.9358333333333335,1.4558333368972427,1.9358333333333335,-485.1053394429022,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0191_s_-0.480_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0191_s_-0.480_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0191_s_-0.480_sig_3.392.inp,46.70538102406296 +192,14,15,-0.4800000000000002,3.4624999999999995,1.4912499999999995,1.97125,1.4912500003916787,1.9712499999999997,-484.96983058169576,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0192_s_-0.480_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0192_s_-0.480_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0192_s_-0.480_sig_3.462.inp,49.83028880187835 +193,14,16,-0.4800000000000002,3.533333333333333,1.5266666666666664,2.006666666666667,1.5266666676403002,2.006666666666667,-484.831759761398,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0193_s_-0.480_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0193_s_-0.480_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0193_s_-0.480_sig_3.533.inp,53.01427674478045 +194,14,17,-0.4800000000000002,3.604166666666666,1.5620833333333328,2.0420833333333333,1.562083335487379,2.042083333333333,-484.6922883755605,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0194_s_-0.480_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0194_s_-0.480_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0194_s_-0.480_sig_3.604.inp,56.23056248805956 +195,14,18,-0.4800000000000002,3.675,1.5974999999999997,2.0775,1.597499999086185,2.0775,-484.55566005281986,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0195_s_-0.480_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0195_s_-0.480_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0195_s_-0.480_sig_3.675.inp,59.38128565554028 +196,14,19,-0.4800000000000002,3.7458333333333327,1.6329166666666661,2.1129166666666666,1.6329166681498173,2.112916666666667,-484.4174986684947,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0196_s_-0.480_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0196_s_-0.480_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0196_s_-0.480_sig_3.746.inp,62.56736205399504 +197,14,20,-0.4800000000000002,3.8166666666666664,1.668333333333333,2.1483333333333334,1.6683333357333716,2.1483333333333334,-484.2797496647652,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0197_s_-0.480_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0197_s_-0.480_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0197_s_-0.480_sig_3.817.inp,65.74392873242739 +198,14,21,-0.4800000000000002,3.8874999999999993,1.7037499999999994,2.18375,1.7037500036855993,2.1837500000000003,-484.14372563026814,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0198_s_-0.480_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0198_s_-0.480_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0198_s_-0.480_sig_3.887.inp,68.88071668551933 +199,14,22,-0.4800000000000002,3.958333333333333,1.7391666666666663,2.2191666666666667,1.7391666719704606,2.2191666666666667,-484.00991143703646,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0199_s_-0.480_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0199_s_-0.480_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0199_s_-0.480_sig_3.958.inp,71.9665445014187 +200,14,23,-0.4800000000000002,4.029166666666666,1.7745833333333327,2.254583333333333,1.7745833406248808,2.254583333333333,-483.87870701585445,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0200_s_-0.480_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0200_s_-0.480_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0200_s_-0.480_sig_4.029.inp,74.99218955949931 +201,14,24,-0.4800000000000002,4.1,1.8099999999999996,2.29,1.8100000095563824,2.289999999999999,-483.75044553937295,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0201_s_-0.480_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0201_s_-0.480_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0201_s_-0.480_sig_4.100.inp,77.94996871787076 +202,15,0,-0.3600000000000003,2.4,1.0199999999999998,1.3800000000000001,1.0200000047765763,1.3800000000000001,-485.22807109689717,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0202_s_-0.360_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0202_s_-0.360_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0202_s_-0.360_sig_2.400.inp,43.87512256909284 +203,15,1,-0.3600000000000003,2.470833333333333,1.0554166666666664,1.4154166666666668,1.055416674056471,1.4154166666666665,-485.41997061135356,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0203_s_-0.360_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0203_s_-0.360_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0203_s_-0.360_sig_2.471.inp,39.44981576668281 +204,15,2,-0.3600000000000003,2.5416666666666665,1.090833333333333,1.4508333333333334,1.090833338052675,1.4508333333333334,-485.5507928097605,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0204_s_-0.360_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0204_s_-0.360_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0204_s_-0.360_sig_2.542.inp,36.432984972939884 +205,15,3,-0.3600000000000003,2.6125,1.1262499999999998,1.48625,1.1262500026459277,1.48625,-485.62936238246806,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0205_s_-0.360_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0205_s_-0.360_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0205_s_-0.360_sig_2.612.inp,34.62112804589015 +206,15,4,-0.3600000000000003,2.683333333333333,1.1616666666666664,1.5216666666666667,1.1616666661956634,1.521666666666667,-485.6640554103098,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0206_s_-0.360_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0206_s_-0.360_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0206_s_-0.360_sig_2.683.inp,33.82108802213522 +207,15,5,-0.3600000000000003,2.7541666666666664,1.197083333333333,1.5570833333333334,1.1970833332340947,1.5570833333333336,-485.66402198100786,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0207_s_-0.360_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0207_s_-0.360_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0207_s_-0.360_sig_2.754.inp,33.82185891995473 +208,15,6,-0.3600000000000003,2.8249999999999997,1.2324999999999997,1.5925,1.2325000001128465,1.5925,-485.6329438256023,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0208_s_-0.360_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0208_s_-0.360_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0208_s_-0.360_sig_2.825.inp,34.53853802626826 +209,15,7,-0.3600000000000003,2.895833333333333,1.2679166666666664,1.6279166666666667,1.2679166666724777,1.627916666666667,-485.58061900563354,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0209_s_-0.360_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0209_s_-0.360_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0209_s_-0.360_sig_2.896.inp,35.74517673193966 +210,15,8,-0.3600000000000003,2.9666666666666663,1.303333333333333,1.6633333333333333,1.3033333333333343,1.6633333333333333,-485.50927153176013,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0210_s_-0.360_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0210_s_-0.360_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0210_s_-0.360_sig_2.967.inp,37.39048814589054 +211,15,9,-0.3600000000000003,3.0374999999999996,1.3387499999999997,1.69875,1.3387499999994859,1.69875,-485.42281081034474,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0211_s_-0.360_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0211_s_-0.360_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0211_s_-0.360_sig_3.037.inp,39.38431923871362 +212,15,10,-0.3600000000000003,3.108333333333333,1.3741666666666663,1.7341666666666666,1.3741666666905876,1.7341666666666666,-485.32570456121493,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0212_s_-0.360_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0212_s_-0.360_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0212_s_-0.360_sig_3.108.inp,41.62364196992517 +213,15,11,-0.3600000000000003,3.1791666666666663,1.409583333333333,1.7695833333333333,1.4095833335419519,1.769583333333333,-485.21700247879016,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0213_s_-0.360_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0213_s_-0.360_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0213_s_-0.360_sig_3.179.inp,44.13037090122623 +214,15,12,-0.3600000000000003,3.25,1.4449999999999998,1.8050000000000002,1.4450000009342305,1.8050000000000002,-485.0999012373546,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0214_s_-0.360_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0214_s_-0.360_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0214_s_-0.360_sig_3.250.inp,46.83078899120182 +215,15,13,-0.3600000000000003,3.320833333333333,1.4804166666666663,1.8404166666666666,1.480416666736372,1.8404166666666668,-484.97647986558525,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0215_s_-0.360_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0215_s_-0.360_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0215_s_-0.360_sig_3.321.inp,49.67695271183843 +216,15,14,-0.3600000000000003,3.3916666666666666,1.5158333333333331,1.8758333333333335,1.5158333350842212,1.8758333333333335,-484.84905391816187,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0216_s_-0.360_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0216_s_-0.360_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0216_s_-0.360_sig_3.392.inp,52.61546411731852 +217,15,15,-0.3600000000000003,3.4624999999999995,1.5512499999999996,1.91125,1.551250003764583,1.91125,-484.71811254397886,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0217_s_-0.360_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0217_s_-0.360_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0217_s_-0.360_sig_3.462.inp,55.635043169044884 +218,15,16,-0.3600000000000003,3.533333333333333,1.5866666666666664,1.9466666666666668,1.5866666670672673,1.946666666666667,-484.58529785256036,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0218_s_-0.360_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0218_s_-0.360_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0218_s_-0.360_sig_3.533.inp,58.697821931457234 +219,15,17,-0.3600000000000003,3.604166666666666,1.6220833333333329,1.9820833333333332,1.6220833318376222,1.9820833333333334,-484.45311380963574,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0219_s_-0.360_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0219_s_-0.360_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0219_s_-0.360_sig_3.604.inp,61.746057597823665 +220,15,18,-0.3600000000000003,3.675,1.6574999999999998,2.0175,1.6574999970838504,2.0175000000000005,-484.3197808577387,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0220_s_-0.360_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0220_s_-0.360_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0220_s_-0.360_sig_3.675.inp,64.82078772774007 +221,15,19,-0.3600000000000003,3.7458333333333327,1.6929166666666662,2.0529166666666665,1.6929166630288268,2.0529166666666665,-484.1883473671451,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0221_s_-0.360_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0221_s_-0.360_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0221_s_-0.360_sig_3.746.inp,67.85171525059403 +222,15,20,-0.3600000000000003,3.8166666666666664,1.728333333333333,2.0883333333333334,1.7283333351756698,2.0883333333333334,-484.05919738141785,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0222_s_-0.360_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0222_s_-0.360_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0222_s_-0.360_sig_3.817.inp,70.82998391369668 +223,15,21,-0.3600000000000003,3.8874999999999993,1.7637499999999995,2.12375,1.7637500027837199,2.1237500000000002,-483.9303538837831,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0223_s_-0.360_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0223_s_-0.360_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0223_s_-0.360_sig_3.887.inp,73.80118479528605 +224,15,22,-0.3600000000000003,3.958333333333333,1.7991666666666664,2.1591666666666667,1.7991666705726552,2.1591666666666667,-483.8038814560125,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0224_s_-0.360_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0224_s_-0.360_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0224_s_-0.360_sig_3.958.inp,76.71770752081713 +225,15,23,-0.3600000000000003,4.029166666666666,1.8345833333333328,2.194583333333333,1.8345833384306987,2.1945833333333327,-483.6801325588919,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0225_s_-0.360_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0225_s_-0.360_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0225_s_-0.360_sig_4.029.inp,79.57142415355511 +226,15,24,-0.3600000000000003,4.1,1.8699999999999997,2.23,1.8700000062107704,2.23,-483.55938948255067,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0226_s_-0.360_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0226_s_-0.360_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0226_s_-0.360_sig_4.100.inp,82.3558249301301 +227,16,0,-0.2400000000000002,2.4,1.0799999999999998,1.32,1.0800000082955759,1.3200000000000003,-485.1604851842056,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0227_s_-0.240_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0227_s_-0.240_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0227_s_-0.240_sig_2.400.inp,45.433690343630474 +228,16,1,-0.2400000000000002,2.470833333333333,1.1154166666666665,1.3554166666666667,1.1154166698282184,1.355416666666667,-485.30524426842373,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0228_s_-0.240_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0228_s_-0.240_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0228_s_-0.240_sig_2.471.inp,42.09546741005034 +229,16,2,-0.2400000000000002,2.5416666666666665,1.1508333333333332,1.3908333333333334,1.1508333280729357,1.3908333333333334,-485.4029588533061,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0229_s_-0.240_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0229_s_-0.240_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0229_s_-0.240_sig_2.542.inp,39.8421161267007 +230,16,3,-0.2400000000000002,2.6125,1.1862499999999998,1.42625,1.1862499975495964,1.42625,-485.458051518955,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0230_s_-0.240_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0230_s_-0.240_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0230_s_-0.240_sig_2.612.inp,38.57164939962326 +231,16,4,-0.2400000000000002,2.683333333333333,1.2216666666666665,1.4616666666666667,1.2216666667779603,1.461666666666667,-485.4763692939568,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0231_s_-0.240_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0231_s_-0.240_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0231_s_-0.240_sig_2.683.inp,38.149231580849694 +232,16,5,-0.2400000000000002,2.7541666666666664,1.257083333333333,1.4970833333333333,1.257083334419868,1.4970833333333335,-485.4652483154773,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0232_s_-0.240_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0232_s_-0.240_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0232_s_-0.240_sig_2.754.inp,38.4056873715489 +233,16,6,-0.2400000000000002,2.8249999999999997,1.2924999999999998,1.5325,1.2925000001836888,1.5325000000000002,-485.4294732890255,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0233_s_-0.240_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0233_s_-0.240_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0233_s_-0.240_sig_2.825.inp,39.230678869635945 +234,16,7,-0.2400000000000002,2.895833333333333,1.3279166666666664,1.5679166666666666,1.3279166666795743,1.5679166666666668,-485.3731006296586,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0234_s_-0.240_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0234_s_-0.240_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0234_s_-0.240_sig_2.896.inp,40.53066294553611 +235,16,8,-0.2400000000000002,2.9666666666666663,1.363333333333333,1.6033333333333333,1.3633333333333715,1.6033333333333335,-485.30005357262337,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0235_s_-0.240_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0235_s_-0.240_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0235_s_-0.240_sig_2.967.inp,42.21516766828012 +236,16,9,-0.2400000000000002,3.0374999999999996,1.3987499999999997,1.63875,1.3987499999999526,1.6387499999999997,-485.21289681751347,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0236_s_-0.240_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0236_s_-0.240_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0236_s_-0.240_sig_3.037.inp,44.22504967531081 +237,16,10,-0.2400000000000002,3.108333333333333,1.4341666666666664,1.6741666666666666,1.4341666666722805,1.6741666666666666,-485.1143940110142,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0237_s_-0.240_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0237_s_-0.240_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0237_s_-0.240_sig_3.108.inp,46.496577776319526 +238,16,11,-0.2400000000000002,3.1791666666666663,1.469583333333333,1.7095833333333332,1.4695833334173984,1.7095833333333335,-485.0059034351714,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0238_s_-0.240_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0238_s_-0.240_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0238_s_-0.240_sig_3.179.inp,48.99842925121619 +239,16,12,-0.2400000000000002,3.25,1.505,1.745,1.5050000002586923,1.7450000000000003,-484.89089974808826,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0239_s_-0.240_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0239_s_-0.240_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0239_s_-0.240_sig_3.250.inp,51.65047660106394 +240,16,13,-0.2400000000000002,3.320833333333333,1.5404166666666663,1.7804166666666665,1.5404166673864375,1.780416666666666,-484.7699509499505,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0240_s_-0.240_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0240_s_-0.240_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0240_s_-0.240_sig_3.321.inp,54.43962143375694 +241,16,14,-0.2400000000000002,3.3916666666666666,1.5758333333333332,1.8158333333333334,1.5758333338539374,1.815833333333333,-484.6458520752515,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0241_s_-0.240_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0241_s_-0.240_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0241_s_-0.240_sig_3.392.inp,57.301408739120774 +242,16,15,-0.2400000000000002,3.4624999999999995,1.6112499999999996,1.8512499999999998,1.6112499970529501,1.8512499999999998,-484.5201714172703,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0242_s_-0.240_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0242_s_-0.240_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0242_s_-0.240_sig_3.462.inp,60.199672824212975 +243,16,16,-0.2400000000000002,3.533333333333333,1.6466666666666665,1.8866666666666667,1.6466666663703122,1.8866666666666665,-484.39193939084197,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0243_s_-0.240_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0243_s_-0.240_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0243_s_-0.240_sig_3.533.inp,63.15677284839852 +244,16,17,-0.2400000000000002,3.604166666666666,1.682083333333333,1.9220833333333331,1.682083332715124,1.922083333333333,-484.2632790416562,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0244_s_-0.240_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0244_s_-0.240_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0244_s_-0.240_sig_3.604.inp,66.12375022749822 +245,16,18,-0.2400000000000002,3.675,1.7174999999999998,1.9575,1.7174999991243871,1.9574999999999998,-484.13601732060755,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0245_s_-0.240_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0245_s_-0.240_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0245_s_-0.240_sig_3.675.inp,69.05847448377486 +246,16,19,-0.2400000000000002,3.7458333333333327,1.7529166666666662,1.9929166666666664,1.7529166639917604,1.9929166666666662,-484.00974637774976,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0246_s_-0.240_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0246_s_-0.240_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0246_s_-0.240_sig_3.746.inp,71.97035085802312 +247,16,20,-0.2400000000000002,3.8166666666666664,1.788333333333333,2.0283333333333333,1.7883333251240496,2.0283333333333333,-483.8843809335835,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0247_s_-0.240_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0247_s_-0.240_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0247_s_-0.240_sig_3.817.inp,74.8613459417144 +248,16,21,-0.2400000000000002,3.8874999999999993,1.8237499999999995,2.0637499999999998,1.8237499983928822,2.0637499999999993,-483.7611212549769,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0248_s_-0.240_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0248_s_-0.240_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0248_s_-0.240_sig_3.887.inp,77.70378093038941 +249,16,22,-0.2400000000000002,3.958333333333333,1.8591666666666664,2.0991666666666666,1.859166663794515,2.099166666666667,-483.64035412192334,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0249_s_-0.240_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0249_s_-0.240_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0249_s_-0.240_sig_3.958.inp,80.48873646778826 +250,16,23,-0.2400000000000002,4.029166666666666,1.8945833333333328,2.134583333333333,1.8945833219747237,2.134583333333333,-483.52323419863774,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0250_s_-0.240_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0250_s_-0.240_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0250_s_-0.240_sig_4.029.inp,83.18958537134958 +251,16,24,-0.2400000000000002,4.1,1.9299999999999997,2.17,1.9299999929161724,2.17,-483.4083980956916,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0251_s_-0.240_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0251_s_-0.240_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0251_s_-0.240_sig_4.100.inp,85.83776814017693 +252,17,0,-0.1200000000000001,2.4,1.14,1.26,1.1400000137188842,1.2599999999999998,-485.10791019748586,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0252_s_-0.120_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0252_s_-0.120_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0252_s_-0.120_sig_2.400.inp,46.64609803015569 +253,17,1,-0.1200000000000001,2.470833333333333,1.1754166666666666,1.2954166666666667,1.1754166726049817,1.2954166666666669,-485.22141097929085,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0253_s_-0.120_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0253_s_-0.120_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0253_s_-0.120_sig_2.471.inp,44.02870849051411 +254,17,2,-0.1200000000000001,2.5416666666666665,1.2108333333333332,1.3308333333333333,1.210833334360905,1.330833333333333,-485.29827163175923,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0254_s_-0.120_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0254_s_-0.120_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0254_s_-0.120_sig_2.542.inp,42.25626019032158 +255,17,3,-0.1200000000000001,2.6125,1.2462499999999999,1.36625,1.2462500039278388,1.36625,-485.33905773638986,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0255_s_-0.120_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0255_s_-0.120_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0255_s_-0.120_sig_2.612.inp,41.315710513700424 +256,17,4,-0.1200000000000001,2.683333333333333,1.2816666666666665,1.4016666666666666,1.2816666681014894,1.4016666666666666,-485.3504016641906,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0256_s_-0.120_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0256_s_-0.120_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0256_s_-0.120_sig_2.683.inp,41.05411339082673 +257,17,5,-0.1200000000000001,2.7541666666666664,1.3170833333333332,1.4370833333333333,1.317083333929551,1.4370833333333337,-485.33364042985187,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0257_s_-0.120_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0257_s_-0.120_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0257_s_-0.120_sig_2.754.inp,41.44063653835052 +258,17,6,-0.1200000000000001,2.8249999999999997,1.3524999999999998,1.4725,1.352500000108779,1.4725,-485.29395074633567,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0258_s_-0.120_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0258_s_-0.120_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0258_s_-0.120_sig_2.825.inp,42.35590214987272 +259,17,7,-0.1200000000000001,2.895833333333333,1.3879166666666665,1.5079166666666666,1.3879166666732503,1.5079166666666668,-485.23524180927853,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0259_s_-0.120_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0259_s_-0.120_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0259_s_-0.120_sig_2.896.inp,43.70976205544444 +260,17,8,-0.1200000000000001,2.9666666666666663,1.4233333333333331,1.5433333333333332,1.4233333333333713,1.5433333333333332,-485.1597996920784,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0260_s_-0.120_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0260_s_-0.120_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0260_s_-0.120_sig_2.967.inp,45.449498163582064 +261,17,9,-0.1200000000000001,3.0374999999999996,1.4587499999999998,1.5787499999999999,1.458749999987676,1.5787499999999997,-485.07045386357106,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0261_s_-0.120_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0261_s_-0.120_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0261_s_-0.120_sig_3.037.inp,47.50986138951629 +262,17,10,-0.1200000000000001,3.108333333333333,1.4941666666666664,1.6141666666666665,1.4941666665093276,1.6141666666666665,-484.97149020797644,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0262_s_-0.120_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0262_s_-0.120_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0262_s_-0.120_sig_3.108.inp,49.792016920419066 +263,17,11,-0.1200000000000001,3.1791666666666663,1.529583333333333,1.6495833333333332,1.5295833336210136,1.6495833333333327,-484.8630796655796,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0263_s_-0.120_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0263_s_-0.120_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0263_s_-0.120_sig_3.179.inp,52.29202278067696 +264,17,12,-0.1200000000000001,3.25,1.565,1.685,1.565000000044108,1.6850000000000003,-484.748838014102,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0264_s_-0.120_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0264_s_-0.120_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0264_s_-0.120_sig_3.250.inp,54.92649717648081 +265,17,13,-0.1200000000000001,3.320833333333333,1.6004166666666664,1.7204166666666665,1.6004166668588664,1.7204166666666665,-484.6292473339745,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0265_s_-0.120_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0265_s_-0.120_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0265_s_-0.120_sig_3.321.inp,57.68432307183119 +266,17,14,-0.1200000000000001,3.3916666666666666,1.6358333333333333,1.7558333333333334,1.6358333331422439,1.7558333333333334,-484.5078949275509,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0266_s_-0.120_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0266_s_-0.120_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0266_s_-0.120_sig_3.392.inp,60.48277533032854 +267,17,15,-0.1200000000000001,3.4624999999999995,1.6712499999999997,1.7912499999999998,1.6712499996353096,1.79125,-484.3831051930675,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0267_s_-0.120_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0267_s_-0.120_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0267_s_-0.120_sig_3.462.inp,63.36049423673049 +268,17,16,-0.1200000000000001,3.533333333333333,1.7066666666666666,1.8266666666666667,1.7066666660277572,1.8266666666666667,-484.25728352722837,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0268_s_-0.120_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0268_s_-0.120_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0268_s_-0.120_sig_3.533.inp,66.26201003944453 +269,17,17,-0.1200000000000001,3.604166666666666,1.742083333333333,1.862083333333333,1.742083332395586,1.862083333333333,-484.13133534063667,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0269_s_-0.120_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0269_s_-0.120_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0269_s_-0.120_sig_3.604.inp,69.16644347928059 +270,17,18,-0.1200000000000001,3.675,1.7774999999999999,1.8975,1.7774999988553164,1.8974999999999997,-484.0060235995959,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0270_s_-0.120_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0270_s_-0.120_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0270_s_-0.120_sig_3.675.inp,72.05620013979365 +271,17,19,-0.1200000000000001,3.7458333333333327,1.8129166666666663,1.9329166666666664,1.812916664099042,1.9329166666666664,-483.88306199220693,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0271_s_-0.120_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0271_s_-0.120_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0271_s_-0.120_sig_3.746.inp,74.89176144465185 +272,17,20,-0.1200000000000001,3.8166666666666664,1.8483333333333332,1.9683333333333333,1.8483333293590005,1.968333333333333,-483.7609900950012,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0272_s_-0.120_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0272_s_-0.120_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0272_s_-0.120_sig_3.817.inp,77.70680555051047 +273,17,21,-0.1200000000000001,3.8874999999999993,1.8837499999999996,2.0037499999999997,1.883749995779692,2.00375,-483.6420497499172,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0273_s_-0.120_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0273_s_-0.120_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0273_s_-0.120_sig_3.887.inp,80.4496343673123 +274,17,22,-0.1200000000000001,3.958333333333333,1.9191666666666665,2.0391666666666666,1.9191666613562082,2.039166666666666,-483.52495191948657,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0274_s_-0.120_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0274_s_-0.120_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0274_s_-0.120_sig_3.958.inp,83.14997379766476 +275,17,23,-0.1200000000000001,4.029166666666666,1.954583333333333,2.074583333333333,1.9545833266893216,2.0745833333333326,-483.41076160177124,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0275_s_-0.120_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0275_s_-0.120_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0275_s_-0.120_sig_4.029.inp,85.78326440908953 +276,17,24,-0.1200000000000001,4.1,1.9899999999999998,2.11,1.9899999912238027,2.1100000000000008,-483.2997040743461,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0276_s_-0.120_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0276_s_-0.120_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0276_s_-0.120_sig_4.100.inp,88.34431117862167 +277,18,0,0.0,2.4,1.2,1.2,1.2000000026929891,1.2,-485.10098281581463,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0277_s_+0.000_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0277_s_+0.000_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0277_s_+0.000_sig_2.400.inp,46.80584720575646 +278,18,1,0.0,2.470833333333333,1.2354166666666666,1.2354166666666666,1.235416655600966,1.2354166666666666,-485.1958333736525,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0278_s_+0.000_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0278_s_+0.000_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0278_s_+0.000_sig_2.471.inp,44.61854193819896 +279,18,2,0.0,2.5416666666666665,1.2708333333333333,1.2708333333333333,1.2708333397838094,1.2708333333333337,-485.2615350584256,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0279_s_+0.000_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0279_s_+0.000_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0279_s_+0.000_sig_2.542.inp,43.103425480610014 +280,18,3,0.0,2.6125,1.30625,1.30625,1.3062500007604947,1.3062499999999997,-485.29622119692647,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0280_s_+0.000_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0280_s_+0.000_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0280_s_+0.000_sig_2.612.inp,42.30354432878878 +281,18,4,0.0,2.683333333333333,1.3416666666666666,1.3416666666666666,1.3416666672010817,1.3416666666666666,-485.3012786833537,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0281_s_+0.000_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0281_s_+0.000_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0281_s_+0.000_sig_2.683.inp,42.18691595089563 +282,18,5,0.0,2.7541666666666664,1.3770833333333332,1.3770833333333332,1.3770833334824313,1.3770833333333337,-485.27985429985597,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0282_s_+0.000_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0282_s_+0.000_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0282_s_+0.000_sig_2.754.inp,42.68097384519788 +283,18,6,0.0,2.8249999999999997,1.4124999999999999,1.4124999999999999,1.4125000001225476,1.4125,-485.2370870701592,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0283_s_+0.000_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0283_s_+0.000_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0283_s_+0.000_sig_2.825.inp,43.66720933950597 +284,18,7,0.0,2.895833333333333,1.4479166666666665,1.4479166666666665,1.447916666676218,1.4479166666666663,-485.17435499164384,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0284_s_+0.000_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0284_s_+0.000_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0284_s_+0.000_sig_2.896.inp,45.113845067426965 +285,18,8,0.0,2.9666666666666663,1.4833333333333332,1.4833333333333332,1.4833333333305532,1.483333333333333,-485.0973592252872,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0285_s_+0.000_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0285_s_+0.000_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0285_s_+0.000_sig_2.967.inp,46.88940916710652 +286,18,9,0.0,3.0374999999999996,1.5187499999999998,1.5187499999999998,1.5187500000003213,1.5187499999999996,-485.0064465624029,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0286_s_+0.000_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0286_s_+0.000_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0286_s_+0.000_sig_3.037.inp,48.98590444291166 +287,18,10,0.0,3.108333333333333,1.5541666666666665,1.5541666666666665,1.5541666667296512,1.5541666666666667,-484.9046543910529,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0287_s_+0.000_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0287_s_+0.000_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0287_s_+0.000_sig_3.108.inp,51.33328708003544 +288,18,11,0.0,3.1791666666666663,1.5895833333333331,1.5895833333333331,1.5895833338413476,1.5895833333333331,-484.7952699473198,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0288_s_+0.000_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0288_s_+0.000_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0288_s_+0.000_sig_3.179.inp,53.85575163290826 +289,18,12,0.0,3.25,1.625,1.625,1.6250000000212823,1.6250000000000002,-484.6793676925495,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0289_s_+0.000_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0289_s_+0.000_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0289_s_+0.000_sig_3.250.inp,56.528520440597774 +290,18,13,0.0,3.320833333333333,1.6604166666666664,1.6604166666666664,1.66041666675591,1.6604166666666667,-484.5589991999856,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0290_s_+0.000_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0290_s_+0.000_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0290_s_+0.000_sig_3.321.inp,59.304283112263604 +291,18,14,0.0,3.3916666666666666,1.6958333333333333,1.6958333333333333,1.6958333346732002,1.695833333333333,-484.43635299845886,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0291_s_+0.000_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0291_s_+0.000_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0291_s_+0.000_sig_3.392.inp,62.132570987005856 +292,18,15,0.0,3.4624999999999995,1.7312499999999997,1.7312499999999997,1.7312500010931116,1.7312499999999995,-484.3112913938917,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0292_s_+0.000_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0292_s_+0.000_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0292_s_+0.000_sig_3.462.inp,65.01655936487748 +293,18,16,0.0,3.533333333333333,1.7666666666666666,1.7666666666666666,1.7666666654691343,1.7666666666666664,-484.18548543488566,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0293_s_+0.000_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0293_s_+0.000_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0293_s_+0.000_sig_3.533.inp,67.91771295950808 +294,18,17,0.0,3.604166666666666,1.802083333333333,1.802083333333333,1.8020833329077315,1.802083333333333,-484.05981534816317,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0294_s_+0.000_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0294_s_+0.000_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0294_s_+0.000_sig_3.604.inp,70.81573326564532 +295,18,18,0.0,3.675,1.8375,1.8375,1.8375000012308613,1.8374999999999997,-483.9359844829627,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0295_s_+0.000_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0295_s_+0.000_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0295_s_+0.000_sig_3.675.inp,73.67134012672761 +296,18,19,0.0,3.7458333333333327,1.8729166666666663,1.8729166666666663,1.8729166698779967,1.8729166666666661,-483.81282873050276,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0296_s_+0.000_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0296_s_+0.000_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0296_s_+0.000_sig_3.746.inp,76.51137852213826 +297,18,20,0.0,3.8166666666666664,1.9083333333333332,1.9083333333333332,1.9083333403855818,1.9083333333333332,-483.69169426243656,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0297_s_+0.000_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0297_s_+0.000_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0297_s_+0.000_sig_3.817.inp,79.30480500400407 +298,18,21,0.0,3.8874999999999993,1.9437499999999996,1.9437499999999996,1.9437500014895757,1.9437499999999996,-483.5729995552725,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0298_s_+0.000_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0298_s_+0.000_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0298_s_+0.000_sig_3.887.inp,82.04196927724996 +299,18,22,0.0,3.958333333333333,1.9791666666666665,1.9791666666666665,1.979166664651455,1.9791666666666665,-483.4580559195922,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0299_s_+0.000_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0299_s_+0.000_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0299_s_+0.000_sig_3.958.inp,84.69263180920363 +300,18,23,0.0,4.029166666666666,2.014583333333333,2.014583333333333,2.0145833294172646,2.014583333333333,-483.3453046958617,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0300_s_+0.000_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0300_s_+0.000_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0300_s_+0.000_sig_4.029.inp,87.29273613342734 +301,18,24,0.0,4.1,2.05,2.05,2.0499999925330905,2.0500000000000003,-483.23581560612183,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0301_s_+0.000_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0301_s_+0.000_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0301_s_+0.000_sig_4.100.inp,89.81761387993014 +302,19,0,0.11999999999999966,2.4,1.2599999999999998,1.1400000000000001,1.259999988392495,1.1400000000000001,-485.14876882284443,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0302_s_+0.120_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0302_s_+0.120_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0302_s_+0.120_sig_2.400.inp,45.70387598624597 +303,19,1,0.11999999999999966,2.470833333333333,1.2954166666666664,1.1754166666666668,1.2954166643165834,1.175416666666667,-485.2396772699895,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0303_s_+0.120_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0303_s_+0.120_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0303_s_+0.120_sig_2.471.inp,43.60747792767236 +304,19,2,0.11999999999999966,2.5416666666666665,1.330833333333333,1.2108333333333334,1.330833334503752,1.2108333333333334,-485.3007153955854,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0304_s_+0.120_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0304_s_+0.120_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0304_s_+0.120_sig_2.542.inp,42.19990567210318 +305,19,3,0.11999999999999966,2.6125,1.3662499999999997,1.24625,1.3662500041636478,1.2462499999999999,-485.3312826496698,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0305_s_+0.120_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0305_s_+0.120_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0305_s_+0.120_sig_2.612.inp,41.495008227137255 +306,19,4,0.11999999999999966,2.683333333333333,1.4016666666666664,1.2816666666666667,1.4016666674201748,1.2816666666666665,-485.3319664834818,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0306_s_+0.120_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0306_s_+0.120_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0306_s_+0.120_sig_2.683.inp,41.47923864883221 +307,19,5,0.11999999999999966,2.7541666666666664,1.437083333333333,1.3170833333333334,1.4370833346900798,1.3170833333333332,-485.30683957276614,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0307_s_+0.120_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0307_s_+0.120_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0307_s_+0.120_sig_2.754.inp,42.05867882734681 +308,19,6,0.11999999999999966,2.8249999999999997,1.4724999999999997,1.3525,1.4724999999688928,1.3525,-485.26186968104275,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0308_s_+0.120_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0308_s_+0.120_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0308_s_+0.120_sig_2.825.inp,43.09570890171081 +309,19,7,0.11999999999999966,2.895833333333333,1.5079166666666663,1.3879166666666667,1.5079166666634856,1.3879166666666667,-485.19630147308914,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0309_s_+0.120_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0309_s_+0.120_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0309_s_+0.120_sig_2.896.inp,44.607747311505285 +310,19,8,0.11999999999999966,2.9666666666666663,1.543333333333333,1.4233333333333333,1.543333333299559,1.4233333333333333,-485.11391403041563,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0310_s_+0.120_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0310_s_+0.120_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0310_s_+0.120_sig_2.967.inp,46.50764638904612 +311,19,9,0.11999999999999966,3.0374999999999996,1.5787499999999997,1.45875,1.5787500000000385,1.4587499999999995,-485.01868699730954,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0311_s_+0.120_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0311_s_+0.120_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0311_s_+0.120_sig_3.037.inp,48.703633380318244 +312,19,10,0.11999999999999966,3.108333333333333,1.6141666666666663,1.4941666666666666,1.6141666666712164,1.4941666666666669,-484.91327446948276,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0312_s_+0.120_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0312_s_+0.120_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0312_s_+0.120_sig_3.108.inp,51.13450339983104 +313,19,11,0.11999999999999966,3.1791666666666663,1.649583333333333,1.5295833333333333,1.6495833332981238,1.5295833333333333,-484.8005806444068,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0313_s_+0.120_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0313_s_+0.120_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0313_s_+0.120_sig_3.179.inp,53.73328407997462 +314,19,12,0.11999999999999966,3.25,1.6849999999999998,1.5650000000000002,1.6849999999310128,1.5650000000000004,-484.6813911742382,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0314_s_+0.120_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0314_s_+0.120_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0314_s_+0.120_sig_3.250.inp,56.481857856240005 +315,19,13,0.11999999999999966,3.320833333333333,1.7204166666666663,1.6004166666666666,1.720416666361098,1.6004166666666662,-484.55791761187686,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0315_s_+0.120_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0315_s_+0.120_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0315_s_+0.120_sig_3.321.inp,59.32922512021227 +316,19,14,0.11999999999999966,3.3916666666666666,1.7558333333333331,1.6358333333333335,1.7558333330206377,1.6358333333333337,-484.4332605581616,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0316_s_+0.120_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0316_s_+0.120_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0316_s_+0.120_sig_3.392.inp,62.203884336194704 +317,19,15,0.11999999999999966,3.4624999999999995,1.7912499999999996,1.67125,1.791249999368309,1.6712499999999995,-484.30560748345863,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0317_s_+0.120_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0317_s_+0.120_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0317_s_+0.120_sig_3.462.inp,65.1476334198323 +318,19,16,0.11999999999999966,3.533333333333333,1.8266666666666664,1.7066666666666668,1.82666666554263,1.706666666666667,-484.17742700398657,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0318_s_+0.120_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0318_s_+0.120_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0318_s_+0.120_sig_3.533.inp,68.10354474327026 +319,19,17,0.11999999999999966,3.604166666666666,1.8620833333333329,1.7420833333333332,1.8620833315107197,1.742083333333333,-484.0496104090256,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0319_s_+0.120_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0319_s_+0.120_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0319_s_+0.120_sig_3.604.inp,71.05106469267669 +320,19,18,0.11999999999999966,3.675,1.8974999999999997,1.7775,1.8974999972124864,1.7775,-483.9229048882228,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0320_s_+0.120_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0320_s_+0.120_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0320_s_+0.120_sig_3.675.inp,73.97296266985514 +321,19,19,0.11999999999999966,3.7458333333333327,1.9329166666666662,1.8129166666666665,1.9329166625622811,1.8129166666666663,-483.7979317972891,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0321_s_+0.120_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0321_s_+0.120_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0321_s_+0.120_sig_3.746.inp,76.8549098753687 +322,19,20,0.11999999999999966,3.8166666666666664,1.968333333333333,1.8483333333333334,1.968333327529286,1.8483333333333332,-483.67520265335264,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0322_s_+0.120_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0322_s_+0.120_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0322_s_+0.120_sig_3.817.inp,79.68511044702966 +323,19,21,0.11999999999999966,3.8874999999999993,2.0037499999999993,1.8837499999999998,2.003749994673831,1.8837499999999998,-483.556096731396,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0323_s_+0.120_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0323_s_+0.120_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0323_s_+0.120_sig_3.887.inp,82.431757556248 +324,19,22,0.11999999999999966,3.958333333333333,2.0391666666666666,1.9191666666666667,2.0391666588066513,1.9191666666666667,-483.4391322685078,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0324_s_+0.120_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0324_s_+0.120_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0324_s_+0.120_sig_3.958.inp,85.12902145879372 +325,19,23,0.11999999999999966,4.029166666666666,2.074583333333333,1.9545833333333331,2.074583321888406,1.9545833333333331,-483.32543218175584,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0325_s_+0.120_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0325_s_+0.120_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0325_s_+0.120_sig_4.029.inp,87.75100707852525 +326,19,24,0.11999999999999966,4.1,2.1099999999999994,1.99,2.10999999776956,1.9900000000000002,-483.2151986089354,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0326_s_+0.120_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0326_s_+0.120_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0326_s_+0.120_sig_4.100.inp,90.2930530083347 +327,20,0,0.23999999999999977,2.4,1.3199999999999998,1.08,1.3200000097920197,1.0799999999999998,-485.24128854540066,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0327_s_+0.240_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0327_s_+0.240_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0327_s_+0.240_sig_2.400.inp,43.57032104346773 +328,20,1,0.23999999999999977,2.470833333333333,1.3554166666666665,1.1154166666666667,1.355416655002306,1.1154166666666665,-485.3412972305667,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0328_s_+0.240_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0328_s_+0.240_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0328_s_+0.240_sig_2.471.inp,41.264066564299554 +329,20,2,0.23999999999999977,2.5416666666666665,1.3908333333333331,1.1508333333333334,1.3908333280604381,1.1508333333333336,-485.4057647334607,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0329_s_+0.240_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0329_s_+0.240_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0329_s_+0.240_sig_2.542.inp,39.77741100970074 +330,20,3,0.23999999999999977,2.6125,1.4262499999999998,1.18625,1.4262500043246689,1.18625,-485.43594219676845,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0330_s_+0.240_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0330_s_+0.240_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0330_s_+0.240_sig_2.612.inp,39.08150235128936 +331,20,4,0.23999999999999977,2.683333333333333,1.4616666666666664,1.2216666666666667,1.4616666672332648,1.2216666666666667,-485.43560727697576,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0331_s_+0.240_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0331_s_+0.240_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0331_s_+0.240_sig_2.683.inp,39.08922578321706 +332,20,5,0.23999999999999977,2.7541666666666664,1.497083333333333,1.2570833333333333,1.4970833336732643,1.2570833333333333,-485.4080272906563,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0332_s_+0.240_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0332_s_+0.240_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0332_s_+0.240_sig_2.754.inp,39.72523521458807 +333,20,6,0.23999999999999977,2.8249999999999997,1.5324999999999998,1.2925,1.5325000007896485,1.2924999999999998,-485.3597394192858,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0333_s_+0.240_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0333_s_+0.240_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0333_s_+0.240_sig_2.825.inp,40.83877969777859 +334,20,7,0.23999999999999977,2.895833333333333,1.5679166666666664,1.3279166666666666,1.5679166668656954,1.3279166666666666,-485.29065842017246,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0334_s_+0.240_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0334_s_+0.240_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0334_s_+0.240_sig_2.896.inp,42.43182497545701 +335,20,8,0.23999999999999977,2.9666666666666663,1.603333333333333,1.3633333333333333,1.6033333333442452,1.3633333333333333,-485.2042531176753,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0335_s_+0.240_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0335_s_+0.240_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0335_s_+0.240_sig_2.967.inp,44.42437807799153 +336,20,9,0.23999999999999977,3.0374999999999996,1.6387499999999997,1.39875,1.6387499999999775,1.39875,-485.104663136057,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0336_s_+0.240_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0336_s_+0.240_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0336_s_+0.240_sig_3.037.inp,46.72097702643478 +337,20,10,0.23999999999999977,3.108333333333333,1.6741666666666664,1.4341666666666666,1.674166666666259,1.4341666666666668,-484.9938516653427,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0337_s_+0.240_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0337_s_+0.240_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0337_s_+0.240_sig_3.108.inp,49.27634959486642 +338,20,11,0.23999999999999977,3.1791666666666663,1.709583333333333,1.4695833333333332,1.7095833337582906,1.4695833333333335,-484.87662896694275,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0338_s_+0.240_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0338_s_+0.240_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0338_s_+0.240_sig_3.179.inp,51.97956854826265 +339,20,12,0.23999999999999977,3.25,1.7449999999999999,1.5050000000000001,1.7450000000186874,1.5050000000000001,-484.7525025394875,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0339_s_+0.240_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0339_s_+0.240_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0339_s_+0.240_sig_3.250.inp,54.84199123511771 +340,20,13,0.23999999999999977,3.320833333333333,1.7804166666666663,1.5404166666666665,1.780416666736306,1.5404166666666665,-484.6240434117389,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0340_s_+0.240_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0340_s_+0.240_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0340_s_+0.240_sig_3.321.inp,57.804328338825016 +341,20,14,0.23999999999999977,3.3916666666666666,1.8158333333333332,1.5758333333333334,1.815833332062464,1.5758333333333334,-484.49507875040206,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0341_s_+0.240_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0341_s_+0.240_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0341_s_+0.240_sig_3.392.inp,60.77832332104868 +342,20,15,0.23999999999999977,3.4624999999999995,1.8512499999999996,1.6112499999999998,1.8512499971219831,1.6112499999999998,-484.3625213504373,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0342_s_+0.240_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0342_s_+0.240_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0342_s_+0.240_sig_3.462.inp,63.83516880309967 +343,20,16,0.23999999999999977,3.533333333333333,1.8866666666666665,1.6466666666666667,1.8866666664070375,1.6466666666666665,-484.229536811427,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0343_s_+0.240_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0343_s_+0.240_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0343_s_+0.240_sig_3.533.inp,66.90186434302686 +344,20,17,0.23999999999999977,3.604166666666666,1.922083333333333,1.6820833333333332,1.9220833288373316,1.6820833333333332,-484.09768965905585,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0344_s_+0.240_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0344_s_+0.240_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0344_s_+0.240_sig_3.604.inp,69.94233113065434 +345,20,18,0.23999999999999977,3.675,1.9574999999999998,1.7175,1.9574999994837932,1.7175,-483.966607000026,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0345_s_+0.240_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0345_s_+0.240_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0345_s_+0.240_sig_3.675.inp,72.96516828751767 +346,20,19,0.23999999999999977,3.7458333333333327,1.9929166666666662,1.7529166666666665,1.9929166657325388,1.7529166666666665,-483.8374745276328,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0346_s_+0.240_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0346_s_+0.240_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0346_s_+0.240_sig_3.746.inp,75.94303308364437 +347,20,20,0.23999999999999977,3.8166666666666664,2.0283333333333333,1.7883333333333333,2.02833333176764,1.7883333333333333,-483.7108270868701,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0347_s_+0.240_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0347_s_+0.240_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0347_s_+0.240_sig_3.817.inp,78.86359170362178 +348,20,21,0.23999999999999977,3.8874999999999993,2.0637499999999998,1.8237499999999998,2.0637499975401705,1.8237499999999995,-483.5870957479766,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0348_s_+0.240_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0348_s_+0.240_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0348_s_+0.240_sig_3.887.inp,81.71690343412692 +349,20,22,0.23999999999999977,3.958333333333333,2.099166666666666,1.8591666666666666,2.0991666629821952,1.8591666666666669,-483.4666233851426,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0349_s_+0.240_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0349_s_+0.240_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0349_s_+0.240_sig_3.958.inp,84.49506141051316 +350,20,23,0.23999999999999977,4.029166666666666,2.1345833333333326,1.894583333333333,2.134583328007596,1.8945833333333328,-483.349675744475,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0350_s_+0.240_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0350_s_+0.240_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0350_s_+0.240_sig_4.029.inp,87.19193738353574 +351,20,24,0.23999999999999977,4.1,2.17,1.93,2.1699999925540365,1.93,-483.23645296217285,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0351_s_+0.240_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0351_s_+0.240_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0351_s_+0.240_sig_4.100.inp,89.80291610398157 +352,21,0,0.3599999999999999,2.4,1.38,1.02,1.3800000064143478,1.02,-485.34854898858725,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0352_s_+0.360_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0352_s_+0.360_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0352_s_+0.360_sig_2.400.inp,41.09683709428876 +353,21,1,0.3599999999999999,2.470833333333333,1.4154166666666665,1.0554166666666667,1.4154166626857667,1.0554166666666664,-485.4742968573138,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0353_s_+0.360_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0353_s_+0.360_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0353_s_+0.360_sig_2.471.inp,38.197023092984736 +354,21,2,0.3599999999999999,2.5416666666666665,1.4508333333333332,1.0908333333333333,1.4508333387954395,1.0908333333333335,-485.5561519760095,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0354_s_+0.360_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0354_s_+0.360_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0354_s_+0.360_sig_2.542.inp,36.309399694861995 +355,21,3,0.3599999999999999,2.6125,1.4862499999999998,1.12625,1.4862500013054898,1.1262500000000002,-485.5940245297059,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0355_s_+0.360_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0355_s_+0.360_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0355_s_+0.360_sig_2.612.inp,35.43603808176969 +356,21,4,0.3599999999999999,2.683333333333333,1.5216666666666665,1.1616666666666666,1.5216666683032698,1.1616666666666666,-485.59681591038463,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0356_s_+0.360_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0356_s_+0.360_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0356_s_+0.360_sig_2.683.inp,35.371667330542465 +357,21,5,0.3599999999999999,2.7541666666666664,1.5570833333333332,1.1970833333333333,1.5570833348994941,1.1970833333333335,-485.5706524054227,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0357_s_+0.360_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0357_s_+0.360_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0357_s_+0.360_sig_2.754.inp,35.97501193415352 +358,21,6,0.3599999999999999,2.8249999999999997,1.5924999999999998,1.2325,1.5925000000710425,1.2325,-485.51914785596546,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0358_s_+0.360_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0358_s_+0.360_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0358_s_+0.360_sig_2.825.inp,37.16273475728803 +359,21,7,0.3599999999999999,2.895833333333333,1.6279166666666665,1.2679166666666666,1.6279166668580143,1.2679166666666666,-485.4475223692817,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0359_s_+0.360_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0359_s_+0.360_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0359_s_+0.360_sig_2.896.inp,38.81445729731279 +360,21,8,0.3599999999999999,2.9666666666666663,1.663333333333333,1.3033333333333332,1.6633333333385434,1.3033333333333332,-485.3585881571085,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0360_s_+0.360_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0360_s_+0.360_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0360_s_+0.360_sig_2.967.inp,40.86532842750834 +361,21,9,0.3599999999999999,3.0374999999999996,1.6987499999999998,1.3387499999999999,1.6987500000003577,1.3387499999999999,-485.255161373638,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0361_s_+0.360_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0361_s_+0.360_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0361_s_+0.360_sig_3.037.inp,43.250406106000874 +362,21,10,0.3599999999999999,3.108333333333333,1.7341666666666664,1.3741666666666665,1.7341666667644309,1.3741666666666668,-485.1404430753212,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0362_s_+0.360_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0362_s_+0.360_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0362_s_+0.360_sig_3.108.inp,45.89587223623229 +363,21,11,0.3599999999999999,3.1791666666666663,1.769583333333333,1.4095833333333332,1.7695833333391098,1.4095833333333332,-485.017030493439,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0363_s_+0.360_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0363_s_+0.360_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0363_s_+0.360_sig_3.179.inp,48.74183325730765 +364,21,12,0.3599999999999999,3.25,1.805,1.445,1.8050000000476962,1.445,-484.88707223853135,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0364_s_+0.360_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0364_s_+0.360_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0364_s_+0.360_sig_3.250.inp,51.73874104574729 +365,21,13,0.3599999999999999,3.320833333333333,1.8404166666666664,1.4804166666666665,1.8404166668766135,1.480416666666666,-484.7524189698032,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0365_s_+0.360_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0365_s_+0.360_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0365_s_+0.360_sig_3.321.inp,54.84391839732803 +366,21,14,0.3599999999999999,3.3916666666666666,1.8758333333333332,1.5158333333333334,1.8758333325447687,1.5158333333333334,-484.6182111520948,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0366_s_+0.360_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0366_s_+0.360_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0366_s_+0.360_sig_3.392.inp,57.938823406984696 +367,21,15,0.3599999999999999,3.4624999999999995,1.9112499999999997,1.5512499999999998,1.9112499981188669,1.55125,-484.4791480252075,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0367_s_+0.360_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0367_s_+0.360_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0367_s_+0.360_sig_3.462.inp,61.145694477617134 +368,21,16,0.3599999999999999,3.533333333333333,1.9466666666666665,1.5866666666666667,1.9466666626602602,1.586666666666667,-484.33959080237906,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0368_s_+0.360_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0368_s_+0.360_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0368_s_+0.360_sig_3.533.inp,64.36395966842613 +369,21,17,0.3599999999999999,3.604166666666666,1.982083333333333,1.622083333333333,1.9820833328719003,1.622083333333333,-484.2005561845248,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0369_s_+0.360_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0369_s_+0.360_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0369_s_+0.360_sig_3.604.inp,67.57017330530657 +370,21,18,0.3599999999999999,3.675,2.0175,1.6575,2.0174999990027005,1.6574999999999998,-484.0629010591023,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0370_s_+0.360_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0370_s_+0.360_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0370_s_+0.360_sig_3.675.inp,70.74457509910296 +371,21,19,0.3599999999999999,3.7458333333333327,2.0529166666666665,1.6929166666666664,2.0529166647215584,1.6929166666666662,-483.92733976809654,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0371_s_+0.360_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0371_s_+0.360_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0371_s_+0.360_sig_3.746.inp,73.87069193650356 +372,21,20,0.3599999999999999,3.8166666666666664,2.088333333333333,1.7283333333333333,2.0883333298653888,1.7283333333333335,-483.79445982571394,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0372_s_+0.360_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0372_s_+0.360_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0372_s_+0.360_sig_3.817.inp,76.93497542151049 +373,21,21,0.3599999999999999,3.8874999999999993,2.1237499999999994,1.7637499999999997,2.1237499942831612,1.7637499999999997,-483.6647360156389,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0373_s_+0.360_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0373_s_+0.360_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0373_s_+0.360_sig_3.887.inp,79.92647678505442 +374,21,22,0.3599999999999999,3.958333333333333,2.1591666666666667,1.7991666666666666,2.1591666578854993,1.7991666666666664,-483.53854461921236,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0374_s_+0.360_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0374_s_+0.360_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0374_s_+0.360_sig_3.958.inp,82.83651877548787 +375,21,23,0.3599999999999999,4.029166666666666,2.194583333333333,1.834583333333333,2.194583320611361,1.8345833333333332,-483.4161752381145,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0375_s_+0.360_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0375_s_+0.360_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0375_s_+0.360_sig_4.029.inp,85.6584230211196 +376,21,24,0.3599999999999999,4.1,2.2299999999999995,1.8699999999999999,2.2299999973361615,1.8699999999999999,-483.29784163464,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0376_s_+0.360_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0376_s_+0.360_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0376_s_+0.360_sig_4.100.inp,88.38726004758455 +377,22,0,0.47999999999999954,2.4,1.4399999999999997,0.9600000000000002,1.4399999967096,0.9600000000000002,-485.41527143898276,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0377_s_+0.480_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0377_s_+0.480_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0377_s_+0.480_sig_2.400.inp,39.55818122824812 +378,22,1,0.47999999999999954,2.470833333333333,1.4754166666666664,0.9954166666666668,1.4754166774367725,0.9954166666666668,-485.59724688820444,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0378_s_+0.480_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0378_s_+0.480_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0378_s_+0.480_sig_2.471.inp,35.36172874845138 +379,22,2,0.47999999999999954,2.5416666666666665,1.510833333333333,1.0308333333333335,1.5108333341272033,1.0308333333333333,-485.71097057936834,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0379_s_+0.480_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0379_s_+0.480_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0379_s_+0.480_sig_2.542.inp,32.73919879818863 +380,22,3,0.47999999999999954,2.6125,1.5462499999999997,1.0662500000000001,1.5462500013930667,1.0662500000000004,-485.7706715634865,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0380_s_+0.480_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0380_s_+0.480_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0380_s_+0.480_sig_2.612.inp,31.36246174975488 +381,22,4,0.47999999999999954,2.683333333333333,1.5816666666666663,1.1016666666666668,1.581666666825116,1.1016666666666666,-485.7881221001011,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0381_s_+0.480_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0381_s_+0.480_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0381_s_+0.480_sig_2.683.inp,30.96004291818531 +382,22,5,0.47999999999999954,2.7541666666666664,1.617083333333333,1.1370833333333334,1.61708333491321,1.1370833333333337,-485.76956407826725,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0382_s_+0.480_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0382_s_+0.480_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0382_s_+0.480_sig_2.754.inp,31.388000959106588 +383,22,6,0.47999999999999954,2.8249999999999997,1.6524999999999996,1.1725,1.6525000000326948,1.1725,-485.72267206912,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0383_s_+0.480_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0383_s_+0.480_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0383_s_+0.480_sig_2.825.inp,32.46935610294767 +384,22,7,0.47999999999999954,2.895833333333333,1.6879166666666663,1.2079166666666667,1.6879166669588115,1.207916666666667,-485.65126293157005,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0384_s_+0.480_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0384_s_+0.480_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0384_s_+0.480_sig_2.896.inp,34.11608951469807 +385,22,8,0.47999999999999954,2.9666666666666663,1.723333333333333,1.2433333333333334,1.723333333329801,1.2433333333333336,-485.56199070201086,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0385_s_+0.480_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0385_s_+0.480_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0385_s_+0.480_sig_2.967.inp,36.17475550900073 +386,22,9,0.47999999999999954,3.0374999999999996,1.7587499999999996,1.27875,1.7587500000030405,1.2787500000000003,-485.4574090277383,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0386_s_+0.480_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0386_s_+0.480_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0386_s_+0.480_sig_3.037.inp,38.58646559527536 +387,22,10,0.47999999999999954,3.108333333333333,1.7941666666666662,1.3141666666666667,1.7941666668901786,1.3141666666666665,-485.33987154076283,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0387_s_+0.480_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0387_s_+0.480_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0387_s_+0.480_sig_3.108.inp,41.29694374382232 +388,22,11,0.47999999999999954,3.1791666666666663,1.829583333333333,1.3495833333333334,1.8295833333461533,1.3495833333333331,-485.2121391894146,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0388_s_+0.480_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0388_s_+0.480_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0388_s_+0.480_sig_3.179.inp,44.24252098986402 +389,22,12,0.47999999999999954,3.25,1.8649999999999998,1.3850000000000002,1.8649999999220306,1.3850000000000002,-485.08017122893995,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0389_s_+0.480_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0389_s_+0.480_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0389_s_+0.480_sig_3.250.inp,47.28577367782901 +390,22,13,0.47999999999999954,3.320833333333333,1.9004166666666662,1.4204166666666667,1.900416666347589,1.4204166666666662,-484.93970224204196,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0390_s_+0.480_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0390_s_+0.480_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0390_s_+0.480_sig_3.321.inp,50.52506464220793 +391,22,14,0.47999999999999954,3.3916666666666666,1.935833333333333,1.4558333333333335,1.9358333323855443,1.4558333333333333,-484.79548436212684,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0391_s_+0.480_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0391_s_+0.480_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0391_s_+0.480_sig_3.392.inp,53.85080711125698 +392,22,15,0.47999999999999954,3.4624999999999995,1.9712499999999995,1.49125,1.9712499976958413,1.4912500000000002,-484.64905554261844,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0392_s_+0.480_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0392_s_+0.480_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0392_s_+0.480_sig_3.462.inp,57.22753504553552 +393,22,16,0.47999999999999954,3.533333333333333,2.0066666666666664,1.5266666666666668,2.006666661782896,1.526666666666667,-484.50174776634026,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0393_s_+0.480_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0393_s_+0.480_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0393_s_+0.480_sig_3.533.inp,60.62453219927174 +394,22,17,0.47999999999999954,3.604166666666666,2.042083333333333,1.5620833333333333,2.04208333275013,1.5620833333333333,-484.3547070268089,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0394_s_+0.480_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0394_s_+0.480_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0394_s_+0.480_sig_3.604.inp,64.01537134090665 +395,22,18,0.47999999999999954,3.675,2.0774999999999997,1.5975000000000001,2.077499998742976,1.5975000000000001,-484.2089103295339,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0395_s_+0.480_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0395_s_+0.480_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0395_s_+0.480_sig_3.675.inp,67.37752219390701 +396,22,19,0.47999999999999954,3.7458333333333327,2.112916666666666,1.6329166666666666,2.1129166641700654,1.6329166666666663,-484.0651796739206,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0396_s_+0.480_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0396_s_+0.480_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0396_s_+0.480_sig_3.746.inp,70.69202900650713 +397,22,20,0.47999999999999954,3.8166666666666664,2.148333333333333,1.6683333333333334,2.14833332871195,1.6683333333333334,-483.92419788082617,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0397_s_+0.480_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0397_s_+0.480_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0397_s_+0.480_sig_3.817.inp,73.94314555968953 +398,22,21,0.47999999999999954,3.8874999999999993,2.1837499999999994,1.7037499999999999,2.183749991893657,1.7037499999999997,-483.7865222402956,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0398_s_+0.480_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0398_s_+0.480_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0398_s_+0.480_sig_3.887.inp,77.1180204429949 +399,22,22,0.47999999999999954,3.958333333333333,2.2191666666666663,1.7391666666666667,2.2191666649433808,1.7391666666666665,-483.652596345229,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0399_s_+0.480_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0399_s_+0.480_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0399_s_+0.480_sig_3.958.inp,80.20642416374459 +400,22,23,0.47999999999999954,4.029166666666666,2.2545833333333327,1.7745833333333332,2.254583330365398,1.7745833333333334,-483.52276424489696,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0400_s_+0.480_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0400_s_+0.480_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0400_s_+0.480_sig_4.029.inp,83.2004227593011 +401,22,24,0.47999999999999954,4.1,2.2899999999999996,1.81,2.289999995197991,1.8099999999999998,-483.39728257233963,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0401_s_+0.480_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0401_s_+0.480_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0401_s_+0.480_sig_4.100.inp,86.09409813267945 +402,23,0,0.5999999999999996,2.4,1.4999999999999998,0.9000000000000001,1.4999999865867433,0.9000000000000004,-485.3651223777337,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0402_s_+0.600_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0402_s_+0.600_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0402_s_+0.600_sig_2.400.inp,40.71464575870059 +403,23,1,0.5999999999999996,2.470833333333333,1.5354166666666664,0.9354166666666668,1.5354166683690653,0.9354166666666668,-485.6393467778333,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0403_s_+0.600_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0403_s_+0.600_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0403_s_+0.600_sig_2.471.inp,34.39088247777169 +404,23,2,0.5999999999999996,2.5416666666666665,1.570833333333333,0.9708333333333334,1.5708333342553678,0.9708333333333334,-485.8184495777214,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0404_s_+0.600_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0404_s_+0.600_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0404_s_+0.600_sig_2.542.inp,30.260674848425268 +405,23,3,0.5999999999999996,2.6125,1.6062499999999997,1.00625,1.6062500004100138,1.0062499999999999,-485.924828089488,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0405_s_+0.600_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0405_s_+0.600_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0405_s_+0.600_sig_2.612.inp,27.807528715750042 +406,23,4,0.5999999999999996,2.683333333333333,1.6416666666666664,1.0416666666666667,1.6416666668186553,1.0416666666666667,-485.9736806797983,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0406_s_+0.600_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0406_s_+0.600_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0406_s_+0.600_sig_2.683.inp,26.680961507761946 +407,23,5,0.5999999999999996,2.7541666666666664,1.677083333333333,1.0770833333333334,1.6770833337561868,1.0770833333333334,-485.97759014031607,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0407_s_+0.600_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0407_s_+0.600_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0407_s_+0.600_sig_2.754.inp,26.590807229508183 +408,23,6,0.5999999999999996,2.8249999999999997,1.7124999999999997,1.1125,1.7125000000307433,1.1125000000000003,-485.94452491069717,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0408_s_+0.600_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0408_s_+0.600_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0408_s_+0.600_sig_2.825.inp,27.35330934406674 +409,23,7,0.5999999999999996,2.895833333333333,1.7479166666666663,1.1479166666666667,1.747916666858404,1.1479166666666665,-485.8825797078696,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0409_s_+0.600_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0409_s_+0.600_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0409_s_+0.600_sig_2.896.inp,28.78179929218425 +410,23,8,0.5999999999999996,2.9666666666666663,1.783333333333333,1.1833333333333333,1.7833333333345947,1.1833333333333333,-485.797856714983,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0410_s_+0.600_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0410_s_+0.600_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0410_s_+0.600_sig_2.967.inp,30.73555742337848 +411,23,9,0.5999999999999996,3.0374999999999996,1.8187499999999996,1.21875,1.818750000024209,1.2187499999999998,-485.6937868857829,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0411_s_+0.600_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0411_s_+0.600_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0411_s_+0.600_sig_3.037.inp,33.13546408489096 +412,23,10,0.5999999999999996,3.108333333333333,1.8541666666666663,1.2541666666666667,1.8541666663408505,1.2541666666666667,-485.5798382155277,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0412_s_+0.600_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0412_s_+0.600_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0412_s_+0.600_sig_3.108.inp,35.763182174926435 +413,23,11,0.5999999999999996,3.1791666666666663,1.889583333333333,1.2895833333333333,1.8895833333204581,1.2895833333333335,-485.45133960300865,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0413_s_+0.600_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0413_s_+0.600_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0413_s_+0.600_sig_3.179.inp,38.72642981883802 +414,23,12,0.5999999999999996,3.25,1.9249999999999998,1.3250000000000002,1.92499999992271,1.3250000000000002,-485.3132786674658,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0414_s_+0.600_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0414_s_+0.600_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0414_s_+0.600_sig_3.250.inp,41.910189813935396 +415,23,13,0.5999999999999996,3.320833333333333,1.9604166666666663,1.3604166666666666,1.9604166663498126,1.3604166666666666,-485.1681244562718,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0415_s_+0.600_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0415_s_+0.600_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0415_s_+0.600_sig_3.321.inp,45.25752458971543 +416,23,14,0.5999999999999996,3.3916666666666666,1.9958333333333331,1.3958333333333335,1.9958333323480624,1.3958333333333333,-485.0180043864098,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0416_s_+0.600_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0416_s_+0.600_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0416_s_+0.600_sig_3.392.inp,48.719374757603816 +417,23,15,0.5999999999999996,3.4624999999999995,2.0312499999999996,1.43125,2.0312499975071665,1.4312500000000001,-484.8646844072036,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0417_s_+0.600_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0417_s_+0.600_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0417_s_+0.600_sig_3.462.inp,52.255016569146115 +418,23,16,0.5999999999999996,3.533333333333333,2.0666666666666664,1.4666666666666668,2.0666666612449216,1.4666666666666668,-484.70967835205647,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0418_s_+0.600_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0418_s_+0.600_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0418_s_+0.600_sig_3.533.inp,55.82954020564612 +419,23,17,0.5999999999999996,3.604166666666666,2.102083333333333,1.5020833333333332,2.1020833326278043,1.5020833333333332,-484.5542999316414,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0419_s_+0.600_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0419_s_+0.600_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0419_s_+0.600_sig_3.604.inp,59.41265078702634 +420,23,18,0.5999999999999996,3.675,2.1374999999999997,1.5375,2.137499998495301,1.5375000000000003,-484.3996853073606,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0420_s_+0.600_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0420_s_+0.600_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0420_s_+0.600_sig_3.675.inp,62.97814781561596 +421,23,19,0.5999999999999996,3.7458333333333327,2.172916666666666,1.5729166666666665,2.172916663733155,1.5729166666666667,-484.2468093578861,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0421_s_+0.600_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0421_s_+0.600_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0421_s_+0.600_sig_3.746.inp,66.50355006090453 +422,23,20,0.5999999999999996,3.8166666666666664,2.208333333333333,1.6083333333333334,2.20833332794398,1.6083333333333334,-484.09649860302926,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0422_s_+0.600_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0422_s_+0.600_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0422_s_+0.600_sig_3.817.inp,69.96979752811463 +423,23,21,0.5999999999999996,3.8874999999999993,2.2437499999999995,1.6437499999999998,2.2437499906177027,1.6437499999999998,-483.94943982982,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0423_s_+0.600_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0423_s_+0.600_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0423_s_+0.600_sig_3.887.inp,73.36105253613559 +424,23,22,0.5999999999999996,3.958333333333333,2.2791666666666663,1.6791666666666667,2.2791666645876822,1.6791666666666665,-483.8061930203417,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0424_s_+0.600_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0424_s_+0.600_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0424_s_+0.600_sig_3.958.inp,76.66440159464418 +425,23,23,0.5999999999999996,4.029166666666666,2.3145833333333328,1.7145833333333331,2.314583329623616,1.7145833333333331,-483.66720131459687,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0425_s_+0.600_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0425_s_+0.600_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0425_s_+0.600_sig_4.029.inp,79.869625655026 +426,23,24,0.5999999999999996,4.1,2.3499999999999996,1.75,2.3499999936814993,1.7499999999999998,-483.5328020872523,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0426_s_+0.600_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0426_s_+0.600_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0426_s_+0.600_sig_4.100.inp,82.96894467462474 +427,24,1,0.7199999999999998,2.470833333333333,1.5954166666666665,0.8754166666666667,1.5954166684941118,0.8754166666666668,-485.5096161272904,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0427_s_+0.720_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0427_s_+0.720_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0427_s_+0.720_sig_2.471.inp,37.38254158621003 +428,24,2,0.7199999999999998,2.5416666666666665,1.6308333333333331,0.9108333333333334,1.6308333322783617,0.9108333333333334,-485.80345663061826,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0428_s_+0.720_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0428_s_+0.720_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0428_s_+0.720_sig_2.542.inp,30.60642033398195 +429,24,3,0.7199999999999998,2.6125,1.6662499999999998,0.94625,1.6662500003790026,0.9462499999999999,-485.99514374744217,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0429_s_+0.720_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0429_s_+0.720_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0429_s_+0.720_sig_2.612.inp,26.186011536084838 +430,24,4,0.7199999999999998,2.683333333333333,1.7016666666666664,0.9816666666666667,1.7016666681869579,0.9816666666666668,-486.1061435019826,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0430_s_+0.720_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0430_s_+0.720_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0430_s_+0.720_sig_2.683.inp,23.62629704058367 +431,24,5,0.7199999999999998,2.7541666666666664,1.737083333333333,1.0170833333333333,1.7370833336755154,1.0170833333333336,-486.1536357010693,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0431_s_+0.720_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0431_s_+0.720_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0431_s_+0.720_sig_2.754.inp,22.531101191469773 +432,24,6,0.7199999999999998,2.8249999999999997,1.7724999999999997,1.0525,1.7725000000174584,1.0525000000000002,-486.1517446314584,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0432_s_+0.720_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0432_s_+0.720_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0432_s_+0.720_sig_2.825.inp,22.574710281552296 +433,24,7,0.7199999999999998,2.895833333333333,1.8079166666666664,1.0879166666666666,1.807916666731336,1.0879166666666669,-486.1113284589693,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0433_s_+0.720_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0433_s_+0.720_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0433_s_+0.720_sig_2.896.inp,23.50672912250757 +434,24,8,0.7199999999999998,2.9666666666666663,1.843333333333333,1.1233333333333333,1.8433333333333346,1.1233333333333333,-486.04087040415067,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0434_s_+0.720_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0434_s_+0.720_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0434_s_+0.720_sig_2.967.inp,25.131530051038897 +435,24,9,0.7199999999999998,3.0374999999999996,1.8787499999999997,1.15875,1.8787499998792623,1.1587499999999997,-485.94859589725263,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0435_s_+0.720_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0435_s_+0.720_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0435_s_+0.720_sig_3.037.inp,27.25943018784564 +436,24,10,0.7199999999999998,3.108333333333333,1.9141666666666663,1.1941666666666666,1.9141666666614723,1.1941666666666666,-485.8365854769753,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0436_s_+0.720_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0436_s_+0.720_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0436_s_+0.720_sig_3.108.inp,29.842451182964957 +437,24,11,0.7199999999999998,3.1791666666666663,1.949583333333333,1.2295833333333333,1.9495833332988393,1.2295833333333333,-485.71042192562953,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0437_s_+0.720_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0437_s_+0.720_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0437_s_+0.720_sig_3.179.inp,32.75185105074578 +438,24,12,0.7199999999999998,3.25,1.9849999999999999,1.2650000000000001,1.984999999870232,1.265,-485.5731244709546,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0438_s_+0.720_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0438_s_+0.720_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0438_s_+0.720_sig_3.250.inp,35.91800476326377 +439,24,13,0.7199999999999998,3.320833333333333,2.0204166666666663,1.3004166666666666,2.020416666269068,1.3004166666666666,-485.4266682146927,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0439_s_+0.720_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0439_s_+0.720_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0439_s_+0.720_sig_3.321.inp,39.2953654039472 +440,24,14,0.7199999999999998,3.3916666666666666,2.055833333333333,1.3358333333333334,2.0558333322559346,1.3358333333333334,-485.2731942803318,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0440_s_+0.720_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0440_s_+0.720_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0440_s_+0.720_sig_3.392.inp,42.83455750479219 +441,24,15,0.7199999999999998,3.4624999999999995,2.0912499999999996,1.3712499999999999,2.0912499973869534,1.3712499999999996,-485.114899512782,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0441_s_+0.720_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0441_s_+0.720_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0441_s_+0.720_sig_3.462.inp,46.484920631599635 +442,24,16,0.7199999999999998,3.533333333333333,2.1266666666666665,1.4066666666666667,2.1266666609639158,1.4066666666666665,-484.9536112904148,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0442_s_+0.720_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0442_s_+0.720_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0442_s_+0.720_sig_3.533.inp,50.20431444878616 +443,24,17,0.7199999999999998,3.604166666666666,2.162083333333333,1.4420833333333332,2.1620833325125144,1.442083333333333,-484.79085896638156,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0443_s_+0.720_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0443_s_+0.720_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0443_s_+0.720_sig_3.604.inp,53.957471243854734 +444,24,18,0.7199999999999998,3.675,2.1975,1.4775,2.19749999822714,1.4775000000000003,-484.6279629899055,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0444_s_+0.720_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0444_s_+0.720_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0444_s_+0.720_sig_3.675.inp,57.71394074210674 +445,24,19,0.7199999999999998,3.7458333333333327,2.232916666666666,1.5129166666666665,2.232916663159995,1.5129166666666667,-484.46607275496405,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0445_s_+0.720_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0445_s_+0.720_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0445_s_+0.720_sig_3.746.inp,61.447217295513006 +446,24,20,0.7199999999999998,3.8166666666666664,2.268333333333333,1.5483333333333333,2.2683333268595196,1.548333333333333,-484.30618354602456,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0446_s_+0.720_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0446_s_+0.720_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0446_s_+0.720_sig_3.817.inp,65.13434910486762 +447,24,21,0.7199999999999998,3.8874999999999993,2.3037499999999995,1.5837499999999998,2.303749988876749,1.5837499999999995,-484.1491493527663,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0447_s_+0.720_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0447_s_+0.720_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0447_s_+0.720_sig_3.887.inp,68.75564270535057 +448,24,22,0.7199999999999998,3.958333333333333,2.3391666666666664,1.6191666666666666,2.3391666640481983,1.619166666666667,-483.9956926124166,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0448_s_+0.720_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0448_s_+0.720_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0448_s_+0.720_sig_3.958.inp,72.29443830297892 +449,24,23,0.7199999999999998,4.029166666666666,2.374583333333333,1.654583333333333,2.374583328755737,1.6545833333333335,-483.8464078559301,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0449_s_+0.720_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0449_s_+0.720_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0449_s_+0.720_sig_4.029.inp,75.73702569173301 +450,24,24,0.7199999999999998,4.1,2.4099999999999997,1.69,2.4099999924370055,1.69,-483.7017726214835,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0450_s_+0.720_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0450_s_+0.720_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0450_s_+0.720_sig_4.100.inp,79.07239258246227 +451,25,2,0.8399999999999999,2.5416666666666665,1.6908333333333332,0.8508333333333333,1.690833334099981,0.8508333333333333,-485.56236404252803,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0451_s_+0.840_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0451_s_+0.840_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0451_s_+0.840_sig_2.542.inp,36.1661460743446 +452,25,3,0.8399999999999999,2.6125,1.7262499999999998,0.88625,1.726250003496313,0.8862499999999999,-485.89926853005886,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0452_s_+0.840_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0452_s_+0.840_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0452_s_+0.840_sig_2.612.inp,28.396946008070206 +453,25,4,0.8399999999999999,2.683333333333333,1.7616666666666665,0.9216666666666666,1.7616666680552573,0.9216666666666667,-486.11763475556813,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0453_s_+0.840_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0453_s_+0.840_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0453_s_+0.840_sig_2.683.inp,23.36130250527041 +454,25,5,0.8399999999999999,2.7541666666666664,1.7970833333333331,0.9570833333333333,1.7970833335239107,0.9570833333333331,-486.24461470531077,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0454_s_+0.840_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0454_s_+0.840_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0454_s_+0.840_sig_2.754.inp,20.433076048014602 +455,25,6,0.8399999999999999,2.8249999999999997,1.8324999999999998,0.9924999999999999,1.8325000000050204,0.9924999999999999,-486.3007915995289,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0455_s_+0.840_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0455_s_+0.840_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0455_s_+0.840_sig_2.825.inp,19.137606422538852 +456,25,7,0.8399999999999999,2.895833333333333,1.8679166666666664,1.0279166666666666,1.867916666668716,1.0279166666666666,-486.3023459352421,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0456_s_+0.840_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0456_s_+0.840_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0456_s_+0.840_sig_2.896.inp,19.1017625986276 +457,25,8,0.8399999999999999,2.9666666666666663,1.903333333333333,1.0633333333333332,1.9033333333247113,1.063333333333333,-486.26344656572473,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0457_s_+0.840_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0457_s_+0.840_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0457_s_+0.840_sig_2.967.inp,19.998803141029704 +458,25,9,0.8399999999999999,3.0374999999999996,1.9387499999999998,1.09875,1.9387499999985942,1.09875,-486.19053007309253,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0458_s_+0.840_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0458_s_+0.840_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0458_s_+0.840_sig_3.037.inp,21.680296977880914 +459,25,10,0.8399999999999999,3.108333333333333,1.9741666666666664,1.1341666666666665,1.974166666644768,1.1341666666666665,-486.0923438293086,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0459_s_+0.840_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0459_s_+0.840_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0459_s_+0.840_sig_3.108.inp,23.944524971114195 +460,25,11,0.8399999999999999,3.1791666666666663,2.009583333333333,1.1695833333333332,2.0095833332193704,1.1695833333333334,-485.97466795740155,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0460_s_+0.840_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0460_s_+0.840_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0460_s_+0.840_sig_3.179.inp,26.65819435118033 +461,25,12,0.8399999999999999,3.25,2.045,1.205,2.044999999648471,1.205,-485.84210443839027,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0461_s_+0.840_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0461_s_+0.840_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0461_s_+0.840_sig_3.250.inp,29.715180941760526 +462,25,13,0.8399999999999999,3.320833333333333,2.0804166666666664,1.2404166666666665,2.080416665823428,1.2404166666666665,-485.6982851266846,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0462_s_+0.840_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0462_s_+0.840_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0462_s_+0.840_sig_3.321.inp,33.03173221189752 +463,25,14,0.8399999999999999,3.3916666666666666,2.1158333333333332,1.2758333333333334,2.115833331512142,1.2758333333333336,-485.5456184098949,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0463_s_+0.840_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0463_s_+0.840_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0463_s_+0.840_sig_3.392.inp,36.552309438081366 +464,25,15,0.8399999999999999,3.4624999999999995,2.1512499999999997,1.3112499999999998,2.1512499962730955,1.3112499999999996,-485.3858414787448,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0464_s_+0.840_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0464_s_+0.840_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0464_s_+0.840_sig_3.462.inp,40.236852060765024 +465,25,16,0.8399999999999999,3.533333333333333,2.1866666666666665,1.3466666666666667,2.1866666661823815,1.3466666666666667,-485.2210263880008,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0465_s_+0.840_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0465_s_+0.840_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0465_s_+0.840_sig_3.533.inp,44.03757737409062 +466,25,17,0.8399999999999999,3.604166666666666,2.222083333333333,1.382083333333333,2.2220833322552482,1.3820833333333329,-485.0531227956008,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0466_s_+0.840_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0466_s_+0.840_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0466_s_+0.840_sig_3.604.inp,47.90952520940152 +467,25,18,0.8399999999999999,3.675,2.2575,1.4175,2.2574999977672863,1.4175000000000002,-484.88372619340066,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0467_s_+0.840_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0467_s_+0.840_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0467_s_+0.840_sig_3.675.inp,51.815902659834386 +468,25,19,0.8399999999999999,3.7458333333333327,2.2929166666666663,1.4529166666666664,2.292916662331901,1.4529166666666664,-484.71418533065105,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0468_s_+0.840_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0468_s_+0.840_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0468_s_+0.840_sig_3.746.inp,55.72560683671917 +469,25,20,0.8399999999999999,3.8166666666666664,2.328333333333333,1.4883333333333333,2.328333325440777,1.4883333333333333,-484.54567289439535,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0469_s_+0.840_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0469_s_+0.840_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0469_s_+0.840_sig_3.817.inp,59.611594941303295 +470,25,21,0.8399999999999999,3.8874999999999993,2.3637499999999996,1.5237499999999997,2.3637499981235446,1.5237499999999997,-484.3792140077142,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0470_s_+0.840_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0470_s_+0.840_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0470_s_+0.840_sig_3.887.inp,63.45022707978658 +471,25,22,0.8399999999999999,3.958333333333333,2.3991666666666664,1.5591666666666666,2.399166663276469,1.5591666666666668,-484.21570116486146,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0471_s_+0.840_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0471_s_+0.840_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0471_s_+0.840_sig_3.958.inp,67.22092185099255 +472,25,23,0.8399999999999999,4.029166666666666,2.434583333333333,1.594583333333333,2.434583327362559,1.5945833333333332,-484.05590530791477,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0472_s_+0.840_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0472_s_+0.840_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0472_s_+0.840_sig_4.029.inp,70.90590091280147 +473,25,24,0.8399999999999999,4.1,2.4699999999999998,1.63,2.4699999900761496,1.6300000000000001,-483.9004822006624,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0473_s_+0.840_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0473_s_+0.840_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0473_s_+0.840_sig_4.100.inp,74.49004199686827 +474,26,4,0.96,2.683333333333333,1.8216666666666665,0.8616666666666666,1.8216666675881175,0.8616666666666665,-485.9136340905014,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0474_s_+0.960_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0474_s_+0.960_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0474_s_+0.960_sig_2.683.inp,28.06566839891746 +475,26,5,0.96,2.7541666666666664,1.8570833333333332,0.8970833333333332,1.857083333393822,0.8970833333333332,-486.1756586779394,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0475_s_+0.960_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0475_s_+0.960_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0475_s_+0.960_sig_2.754.inp,22.02323940959538 +476,26,6,0.96,2.8249999999999997,1.8924999999999998,0.9324999999999999,1.8925000001694314,0.9324999999999999,-486.33231549748393,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0476_s_+0.960_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0476_s_+0.960_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0476_s_+0.960_sig_2.825.inp,18.410648251466696 +477,26,7,0.96,2.895833333333333,1.9279166666666665,0.9679166666666665,1.9279166666672205,0.9679166666666665,-486.4092809093816,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0477_s_+0.960_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0477_s_+0.960_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0477_s_+0.960_sig_2.896.inp,16.63578414206082 +478,26,8,0.96,2.9666666666666663,1.9633333333333332,1.0033333333333332,1.9633333333331904,1.0033333333333334,-486.42405556321427,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0478_s_+0.960_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0478_s_+0.960_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0478_s_+0.960_sig_2.967.inp,16.295072617625042 +479,26,9,0.96,3.0374999999999996,1.9987499999999998,1.0387499999999998,1.9987499999912757,1.0387499999999998,-486.39057169059674,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0479_s_+0.960_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0479_s_+0.960_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0479_s_+0.960_sig_3.037.inp,17.067228866613508 +480,26,10,0.96,3.108333333333333,2.0341666666666667,1.0741666666666665,2.03416666658913,1.0741666666666667,-486.3204879545437,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0480_s_+0.960_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0480_s_+0.960_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0480_s_+0.960_sig_3.108.inp,18.683397801550257 +481,26,11,0.96,3.1791666666666663,2.069583333333333,1.1095833333333331,2.0695833330072766,1.1095833333333334,-486.2223515801011,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0481_s_+0.960_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0481_s_+0.960_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0481_s_+0.960_sig_3.179.inp,20.946475780746784 +482,26,12,0.96,3.25,2.105,1.145,2.1049999990856607,1.145,-486.10277284138294,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0482_s_+0.960_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0482_s_+0.960_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0482_s_+0.960_sig_3.250.inp,23.704026300725857 +483,26,13,0.96,3.320833333333333,2.1404166666666664,1.1804166666666664,2.1404166646392526,1.1804166666666667,-485.966918173185,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0483_s_+0.960_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0483_s_+0.960_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0483_s_+0.960_sig_3.321.inp,26.836908575173823 +484,26,14,0.96,3.3916666666666666,2.1758333333333333,1.2158333333333333,2.175833329378525,1.2158333333333333,-485.8189069249635,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0484_s_+0.960_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0484_s_+0.960_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0484_s_+0.960_sig_3.392.inp,30.25012817316514 +485,26,15,0.96,3.4624999999999995,2.2112499999999997,1.2512499999999998,2.2112499995557933,1.2512499999999995,-485.6618638867534,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0485_s_+0.960_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0485_s_+0.960_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0485_s_+0.960_sig_3.462.inp,33.871625743031885 +486,26,16,0.96,3.533333333333333,2.2466666666666666,1.2866666666666666,2.246666665725769,1.2866666666666668,-485.4976989884707,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0486_s_+0.960_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0486_s_+0.960_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0486_s_+0.960_sig_3.533.inp,37.65735726583096 +487,26,17,0.96,3.604166666666666,2.282083333333333,1.322083333333333,2.2820833314499267,1.322083333333333,-485.32808582360707,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0487_s_+0.960_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0487_s_+0.960_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0487_s_+0.960_sig_3.604.inp,41.56872876864852 +488,26,18,0.96,3.675,2.3175,1.3575,2.317499996427606,1.3574999999999997,-485.15500757073625,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0488_s_+0.960_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0488_s_+0.960_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0488_s_+0.960_sig_3.675.inp,45.56000707880045 +489,26,19,0.96,3.7458333333333327,2.3529166666666663,1.3929166666666664,2.352916660209291,1.3929166666666664,-484.9801932417109,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0489_s_+0.960_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0489_s_+0.960_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0489_s_+0.960_sig_3.746.inp,49.591320245934526 +490,26,20,0.96,3.8166666666666664,2.388333333333333,1.4283333333333332,2.3883333221415577,1.4283333333333332,-484.8050574980919,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0490_s_+0.960_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0490_s_+0.960_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0490_s_+0.960_sig_3.817.inp,53.63004540778614 +491,26,21,0.96,3.8874999999999993,2.4237499999999996,1.4637499999999997,2.4237499972487573,1.4637499999999994,-484.63081153714944,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0491_s_+0.960_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0491_s_+0.960_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0491_s_+0.960_sig_3.887.inp,57.64825169890422 +492,26,22,0.96,3.958333333333333,2.4591666666666665,1.4991666666666665,2.459166661832892,1.4991666666666665,-484.4585173975839,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0492_s_+0.960_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0492_s_+0.960_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0492_s_+0.960_sig_3.958.inp,61.62144793129036 +493,26,23,0.96,4.029166666666666,2.494583333333333,1.534583333333333,2.4945833422067762,1.534583333333333,-484.2896088178039,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0493_s_+0.960_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0493_s_+0.960_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0493_s_+0.960_sig_4.029.inp,65.51657132023196 +494,26,24,0.96,4.1,2.53,1.5699999999999998,2.530000011881351,1.5699999999999998,-484.1239612467803,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0494_s_+0.960_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0494_s_+0.960_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0494_s_+0.960_sig_4.100.inp,69.33649407996388 +495,27,6,1.0799999999999996,2.8249999999999997,1.9524999999999997,0.8725,1.9525000000425894,0.8724999999999999,-486.1618920021703,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0495_s_+1.080_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0495_s_+1.080_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0495_s_+1.080_sig_2.825.inp,22.34070641361625 +496,27,7,1.0799999999999996,2.895833333333333,1.9879166666666663,0.9079166666666667,1.9879166666552288,0.9079166666666669,-486.36394785950375,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0496_s_+1.080_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0496_s_+1.080_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0496_s_+1.080_sig_2.896.inp,17.681188840278782 +497,27,8,1.0799999999999996,2.9666666666666663,2.023333333333333,0.9433333333333334,2.0233333333309043,0.9433333333333334,-486.47135428531186,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0497_s_+1.080_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0497_s_+1.080_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0497_s_+1.080_sig_2.967.inp,15.204338452733007 +498,27,9,1.0799999999999996,3.0374999999999996,2.05875,0.97875,2.058749999958279,0.97875,-486.5067852134976,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0498_s_+1.080_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0498_s_+1.080_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0498_s_+1.080_sig_3.037.inp,14.387282047143641 +499,27,10,1.0799999999999996,3.108333333333333,2.0941666666666663,1.0141666666666667,2.0941666664243606,1.0141666666666667,-486.48720763060686,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0499_s_+1.080_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0499_s_+1.080_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0499_s_+1.080_sig_3.108.inp,14.838751718583879 +500,27,11,1.0799999999999996,3.1791666666666663,2.1295833333333327,1.0495833333333333,2.1295833324935796,1.0495833333333333,-486.42565190948545,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0500_s_+1.080_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0500_s_+1.080_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0500_s_+1.080_sig_3.179.inp,16.258260007479105 +501,27,12,1.0799999999999996,3.25,2.165,1.0850000000000002,2.1649999978516683,1.0850000000000002,-486.3321319115616,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0501_s_+1.080_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0501_s_+1.080_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0501_s_+1.080_sig_3.250.inp,18.414881842329468 +502,27,13,1.0799999999999996,3.320833333333333,2.2004166666666665,1.1204166666666666,2.2004166664602436,1.1204166666666668,-486.2143502693966,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0502_s_+1.080_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0502_s_+1.080_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0502_s_+1.080_sig_3.321.inp,21.13099034186455 +503,27,14,1.0799999999999996,3.3916666666666666,2.235833333333333,1.1558333333333335,2.235833332839601,1.1558333333333335,-486.0782591102542,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0503_s_+1.080_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0503_s_+1.080_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0503_s_+1.080_sig_3.392.inp,24.269326225657235 +504,27,15,1.0799999999999996,3.4624999999999995,2.2712499999999993,1.19125,2.271249998943268,1.1912500000000001,-485.9285223716117,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0504_s_+1.080_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0504_s_+1.080_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0504_s_+1.080_sig_3.462.inp,27.722336567879484 +505,27,16,1.0799999999999996,3.533333333333333,2.3066666666666666,1.2266666666666668,2.306666664579438,1.2266666666666666,-485.7688420140172,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0505_s_+1.080_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0505_s_+1.080_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0505_s_+1.080_sig_3.533.inp,31.40465215203222 +506,27,17,1.0799999999999996,3.604166666666666,2.342083333333333,1.2620833333333332,2.342083329450271,1.2620833333333334,-485.601841260708,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0506_s_+1.080_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0506_s_+1.080_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0506_s_+1.080_sig_3.604.inp,35.255780028620535 +507,27,18,1.0799999999999996,3.675,2.3774999999999995,1.2975,2.3774999931222283,1.2975,-485.42908620163655,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0507_s_+1.080_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0507_s_+1.080_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0507_s_+1.080_sig_3.675.inp,39.23960531460552 +508,27,19,1.0799999999999996,3.7458333333333327,2.412916666666666,1.3329166666666665,2.412916654980084,1.3329166666666665,-485.25228568809405,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0508_s_+1.080_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0508_s_+1.080_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0508_s_+1.080_sig_3.746.inp,43.316720973108175 +509,27,20,1.0799999999999996,3.8166666666666664,2.4483333333333333,1.3683333333333334,2.4483333305655535,1.3683333333333334,-485.07330293352,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0509_s_+1.080_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0509_s_+1.080_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0509_s_+1.080_sig_3.817.inp,47.44416029245399 +510,27,21,1.0799999999999996,3.8874999999999993,2.4837499999999997,1.4037499999999998,2.4837500065532283,1.4037499999999996,-484.8941689031331,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0510_s_+1.080_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0510_s_+1.080_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0510_s_+1.080_sig_3.887.inp,51.57508811402645 +511,27,22,1.0799999999999996,3.958333333333333,2.519166666666666,1.4391666666666667,2.519166676210677,1.4391666666666665,-484.7152369653064,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0511_s_+1.080_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0511_s_+1.080_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0511_s_+1.080_sig_3.958.inp,55.70135557163788 +512,27,23,1.0799999999999996,4.029166666666666,2.5545833333333325,1.4745833333333331,2.5545833465409187,1.4745833333333334,-484.5380626841273,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0512_s_+1.080_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0512_s_+1.080_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0512_s_+1.080_sig_4.029.inp,59.787090514402884 +513,27,24,1.0799999999999996,4.1,2.59,1.51,2.590000016892134,1.5099999999999998,-484.3636241904987,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0513_s_+1.080_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0513_s_+1.080_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0513_s_+1.080_sig_4.100.inp,63.80973671360527 +514,28,8,1.1999999999999997,2.9666666666666663,2.083333333333333,0.8833333333333333,2.083333333312913,0.8833333333333333,-486.32819336199464,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0514_s_+1.200_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0514_s_+1.200_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0514_s_+1.200_sig_2.967.inp,18.505706929821958 +515,28,9,1.1999999999999997,3.0374999999999996,2.1187499999999995,0.91875,2.118749999834118,0.91875,-486.47907355355153,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0515_s_+1.200_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0515_s_+1.200_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0515_s_+1.200_sig_3.037.inp,15.026327943704882 +516,28,10,1.1999999999999997,3.108333333333333,2.1541666666666663,0.9541666666666666,2.15416666596716,0.9541666666666666,-486.54540905269,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0516_s_+1.200_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0516_s_+1.200_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0516_s_+1.200_sig_3.108.inp,13.496595383358049 +517,28,11,1.1999999999999997,3.1791666666666663,2.189583333333333,0.9895833333333333,2.1895833312761424,0.9895833333333331,-486.54734136362333,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0517_s_+1.200_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0517_s_+1.200_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0517_s_+1.200_sig_3.179.inp,13.452035246028313 +518,28,12,1.1999999999999997,3.25,2.2249999999999996,1.0250000000000001,2.2249999997958017,1.0250000000000004,-486.50030624169983,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0518_s_+1.200_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0518_s_+1.200_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0518_s_+1.200_sig_3.250.inp,14.536690648048861 +519,28,13,1.1999999999999997,3.320833333333333,2.260416666666666,1.0604166666666666,2.260416666132893,1.0604166666666668,-486.41614165382146,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0519_s_+1.200_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0519_s_+1.200_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0519_s_+1.200_sig_3.321.inp,16.47757165712952 +520,28,14,1.1999999999999997,3.3916666666666666,2.2958333333333334,1.0958333333333334,2.295833332124944,1.0958333333333337,-486.30393103782774,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0520_s_+1.200_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0520_s_+1.200_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0520_s_+1.200_sig_3.392.inp,19.065209273963884 +521,28,15,1.1999999999999997,3.4624999999999995,2.33125,1.1312499999999999,2.331249997529878,1.1312499999999999,-486.17065212576153,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0521_s_+1.200_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0521_s_+1.200_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0521_s_+1.200_sig_3.462.inp,22.138693216094413 +522,28,16,1.1999999999999997,3.533333333333333,2.3666666666666663,1.1666666666666667,2.3666666619852896,1.1666666666666667,-486.0216965661344,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0522_s_+1.200_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0522_s_+1.200_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0522_s_+1.200_sig_3.533.inp,25.57368914686641 +523,28,17,1.1999999999999997,3.604166666666666,2.4020833333333327,1.2020833333333332,2.4020833249760516,1.2020833333333332,-485.8613015512865,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0523_s_+1.200_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0523_s_+1.200_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0523_s_+1.200_sig_3.604.inp,29.27248511458797 +524,28,18,1.1999999999999997,3.675,2.4375,1.2375,2.4374999981880126,1.2375,-485.6927794990378,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0524_s_+1.200_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0524_s_+1.200_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0524_s_+1.200_sig_3.675.inp,33.1586949691822 +525,28,19,1.1999999999999997,3.7458333333333327,2.4729166666666664,1.2729166666666665,2.4729166713477837,1.2729166666666665,-485.51878564281134,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0525_s_+1.200_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0525_s_+1.200_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0525_s_+1.200_sig_3.746.inp,37.17108758892174 +526,28,20,1.1999999999999997,3.8166666666666664,2.508333333333333,1.3083333333333333,2.5083333405426678,1.3083333333333336,-485.33974836999323,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0526_s_+1.200_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0526_s_+1.200_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0526_s_+1.200_sig_3.817.inp,41.299784128521075 +527,28,21,1.1999999999999997,3.8874999999999993,2.5437499999999993,1.3437499999999998,2.5437500103225634,1.3437499999999998,-485.1579050139498,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0527_s_+1.200_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0527_s_+1.200_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0527_s_+1.200_sig_3.887.inp,45.49319046804005 +528,28,22,1.1999999999999997,3.958333333333333,2.5791666666666666,1.3791666666666667,2.5791666809540983,1.3791666666666669,-484.9749791141019,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0528_s_+1.200_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0528_s_+1.200_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0528_s_+1.200_sig_3.958.inp,49.71156085436905 +529,28,23,1.1999999999999997,4.029166666666666,2.614583333333333,1.414583333333333,2.6145833522578537,1.4145833333333329,-484.7923684173306,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0529_s_+1.200_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0529_s_+1.200_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0529_s_+1.200_sig_4.029.inp,53.92266248693055 +530,28,24,1.1999999999999997,4.1,2.6499999999999995,1.45,2.650000005319937,1.45,-484.6112469437949,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0530_s_+1.200_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0530_s_+1.200_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0530_s_+1.200_sig_4.100.inp,58.09942182459936 +531,29,9,1.3199999999999998,3.0374999999999996,2.17875,0.8587499999999999,2.178749999411976,0.8587499999999998,-486.2168684001166,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0531_s_+1.320_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0531_s_+1.320_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0531_s_+1.320_sig_3.037.inp,21.07292088277269 +532,29,10,1.3199999999999998,3.108333333333333,2.2141666666666664,0.8941666666666666,2.2141666647150444,0.8941666666666666,-486.4250884018468,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0532_s_+1.320_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0532_s_+1.320_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0532_s_+1.320_sig_3.108.inp,16.27125479901726 +533,29,11,1.3199999999999998,3.1791666666666663,2.249583333333333,0.9295833333333332,2.249583333132071,0.9295833333333332,-486.53308731156307,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0533_s_+1.320_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0533_s_+1.320_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0533_s_+1.320_sig_3.179.inp,13.780741411454997 +534,29,12,1.3199999999999998,3.25,2.285,0.9650000000000001,2.2849999994275016,0.9650000000000001,-486.5648958960028,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0534_s_+1.320_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0534_s_+1.320_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0534_s_+1.320_sig_3.250.inp,13.047218215761376 +535,29,13,1.3199999999999998,3.320833333333333,2.3204166666666666,1.0004166666666665,2.320416665288863,1.0004166666666665,-486.5389051413233,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0535_s_+1.320_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0535_s_+1.320_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0535_s_+1.320_sig_3.321.inp,13.646579104238043 +536,29,14,1.3199999999999998,3.3916666666666666,2.355833333333333,1.0358333333333334,2.3558333303867305,1.0358333333333332,-486.46919809502043,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0536_s_+1.320_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0536_s_+1.320_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0536_s_+1.320_sig_3.392.inp,15.254061369390639 +537,29,15,1.3199999999999998,3.4624999999999995,2.3912499999999994,1.0712499999999998,2.3912499942296632,1.0712499999999998,-486.3665628501652,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0537_s_+1.320_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0537_s_+1.320_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0537_s_+1.320_sig_3.462.inp,17.6208857384433 +538,29,16,1.3199999999999998,3.533333333333333,2.4266666666666667,1.1066666666666667,2.4266666560536403,1.1066666666666667,-486.2392670477606,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0538_s_+1.320_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0538_s_+1.320_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0538_s_+1.320_sig_3.533.inp,20.556395929259008 +539,29,17,1.3199999999999998,3.604166666666666,2.462083333333333,1.1420833333333331,2.462083336759408,1.1420833333333331,-486.0942170938124,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0539_s_+1.320_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0539_s_+1.320_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0539_s_+1.320_sig_3.604.inp,23.901326476449945 +540,29,18,1.3199999999999998,3.675,2.4974999999999996,1.1775,2.497500005564982,1.1774999999999998,-485.9352498606846,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0540_s_+1.320_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0540_s_+1.320_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0540_s_+1.320_sig_3.675.inp,27.56719702392612 +541,29,19,1.3199999999999998,3.7458333333333327,2.532916666666666,1.2129166666666664,2.532916675082887,1.2129166666666664,-485.7667553831333,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0541_s_+1.320_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0541_s_+1.320_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0541_s_+1.320_sig_3.746.inp,31.45277099105535 +542,29,20,1.3199999999999998,3.8166666666666664,2.5683333333333334,1.2483333333333333,2.5683333452833965,1.2483333333333333,-485.5916564702573,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0542_s_+1.320_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0542_s_+1.320_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0542_s_+1.320_sig_3.817.inp,35.490646816013154 +543,29,21,1.3199999999999998,3.8874999999999993,2.60375,1.2837499999999997,2.603750016056321,1.2837499999999997,-485.4116790593683,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0543_s_+1.320_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0543_s_+1.320_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0543_s_+1.320_sig_3.887.inp,39.641023449031245 +544,29,22,1.3199999999999998,3.958333333333333,2.639166666666666,1.3191666666666666,2.6391666871622,1.3191666666666666,-485.2282334758001,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0544_s_+1.320_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0544_s_+1.320_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0544_s_+1.320_sig_3.958.inp,43.87137802359083 +545,29,23,1.3199999999999998,4.029166666666666,2.6745833333333326,1.354583333333333,2.674583338943852,1.354583333333333,-485.04309408472955,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0545_s_+1.320_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0545_s_+1.320_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0545_s_+1.320_sig_4.029.inp,48.140792717105974 +546,29,24,1.3199999999999998,4.1,2.71,1.39,2.710000006896354,1.39,-484.8578351459999,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0546_s_+1.320_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0546_s_+1.320_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0546_s_+1.320_sig_4.100.inp,52.412964244428174 +547,30,11,1.4399999999999995,3.1791666666666663,2.309583333333333,0.8695833333333334,2.309583332682724,0.8695833333333332,-486.30004008349704,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0547_s_+1.440_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0547_s_+1.440_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0547_s_+1.440_sig_3.179.inp,19.154936789514352 +548,30,12,1.4399999999999995,3.25,2.3449999999999998,0.9050000000000002,2.3449999983520167,0.9050000000000001,-486.46195971936106,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0548_s_+1.440_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0548_s_+1.440_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0548_s_+1.440_sig_3.250.inp,15.42098223489958 +549,30,13,1.4399999999999995,3.320833333333333,2.380416666666666,0.9404166666666667,2.380416662963758,0.9404166666666666,-486.5331061112959,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0549_s_+1.440_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0549_s_+1.440_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0549_s_+1.440_sig_3.321.inp,13.780307879426895 +550,30,14,1.4399999999999995,3.3916666666666666,2.415833333333333,0.9758333333333336,2.4158333347569094,0.9758333333333334,-486.53604781456863,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0550_s_+1.440_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0550_s_+1.440_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0550_s_+1.440_sig_3.392.inp,13.71247060771583 +551,30,15,1.4399999999999995,3.4624999999999995,2.4512499999999995,1.01125,2.4512500026456343,1.01125,-486.4865303643904,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0551_s_+1.440_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0551_s_+1.440_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0551_s_+1.440_sig_3.462.inp,14.854369844577283 +552,30,16,1.4399999999999995,3.533333333333333,2.4866666666666664,1.0466666666666669,2.486666671070169,1.046666666666667,-486.3979494263933,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0552_s_+1.440_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0552_s_+1.440_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0552_s_+1.440_sig_3.533.inp,16.897094280814894 +553,30,17,1.4399999999999995,3.604166666666666,2.522083333333333,1.0820833333333333,2.522083340008987,1.0820833333333333,-486.28016062062466,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0553_s_+1.440_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0553_s_+1.440_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0553_s_+1.440_sig_3.604.inp,19.613367976933528 +554,30,18,1.4399999999999995,3.675,2.5574999999999997,1.1175000000000002,2.557500009320494,1.1175000000000002,-486.1407082951981,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0554_s_+1.440_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0554_s_+1.440_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0554_s_+1.440_sig_3.675.inp,22.829214176805795 +555,30,19,1.4399999999999995,3.7458333333333327,2.592916666666666,1.1529166666666666,2.5929166786967324,1.1529166666666664,-485.9853819652536,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0555_s_+1.440_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0555_s_+1.440_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0555_s_+1.440_sig_3.746.inp,26.411123523705015 +556,30,20,1.4399999999999995,3.8166666666666664,2.628333333333333,1.1883333333333335,2.628333347678148,1.1883333333333335,-485.81867558677783,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0556_s_+1.440_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0556_s_+1.440_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0556_s_+1.440_sig_3.817.inp,30.255462957100015 +557,30,21,1.4399999999999995,3.8874999999999993,2.6637499999999994,1.22375,2.6637500156169893,1.2237499999999997,-485.64412736605163,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0557_s_+1.440_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0557_s_+1.440_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0557_s_+1.440_sig_3.887.inp,34.28063952263903 +558,30,22,1.4399999999999995,3.958333333333333,2.6991666666666663,1.2591666666666668,2.699166681292166,1.2591666666666665,-485.46424623873935,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0558_s_+1.440_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0558_s_+1.440_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0558_s_+1.440_sig_3.958.inp,38.4287958041971 +559,30,23,1.4399999999999995,4.029166666666666,2.7345833333333327,1.2945833333333332,2.734583344115401,1.2945833333333332,-485.28045231476875,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0559_s_+1.440_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0559_s_+1.440_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0559_s_+1.440_sig_4.029.inp,42.66718329721773 +560,31,13,1.5599999999999996,3.320833333333333,2.4404166666666662,0.8804166666666666,2.440416668580848,0.8804166666666665,-486.32323349303374,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0560_s_+1.560_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0560_s_+1.560_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0560_s_+1.560_sig_3.321.inp,18.62008419603803 +561,31,14,1.5599999999999996,3.3916666666666666,2.475833333333333,0.9158333333333335,2.475833336291793,0.9158333333333335,-486.4447465601238,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0561_s_+1.560_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0561_s_+1.560_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0561_s_+1.560_sig_3.392.inp,15.817927015502 +562,31,15,1.5599999999999996,3.4624999999999995,2.5112499999999995,0.9512499999999999,2.5112500038597876,0.95125,-486.4840017218983,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0562_s_+1.560_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0562_s_+1.560_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0562_s_+1.560_sig_3.462.inp,14.912681710829997 +563,31,16,1.5599999999999996,3.533333333333333,2.5466666666666664,0.9866666666666668,2.546666670711957,0.9866666666666668,-486.4611645986298,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0563_s_+1.560_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0563_s_+1.560_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0563_s_+1.560_sig_3.533.inp,15.439318149874273 +564,31,17,1.5599999999999996,3.604166666666666,2.582083333333333,1.0220833333333332,2.5820833465649415,1.0220833333333332,-486.39165119556424,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0564_s_+1.560_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0564_s_+1.560_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0564_s_+1.560_sig_3.604.inp,17.042334897030454 +565,31,18,1.5599999999999996,3.675,2.6174999999999997,1.0575,2.617499987798193,1.0575,-486.28725090994567,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0565_s_+1.560_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0565_s_+1.560_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0565_s_+1.560_sig_3.675.inp,19.449862062641785 +566,31,19,1.5599999999999996,3.7458333333333327,2.652916666666666,1.0929166666666665,2.6529166552773478,1.0929166666666668,-486.15697782334735,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0566_s_+1.560_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0566_s_+1.560_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0566_s_+1.560_sig_3.746.inp,22.45403004048991 +567,31,20,1.5599999999999996,3.8166666666666664,2.688333333333333,1.1283333333333334,2.6883333273838774,1.1283333333333334,-486.0077255503407,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0567_s_+1.560_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0567_s_+1.560_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0567_s_+1.560_sig_3.817.inp,25.89586834259557 +568,31,21,1.5599999999999996,3.8874999999999993,2.7237499999999994,1.1637499999999998,2.7237499880392084,1.1637499999999996,-485.8447863250729,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0568_s_+1.560_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0568_s_+1.560_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0568_s_+1.560_sig_3.887.inp,29.653335181422946 +569,32,14,1.6799999999999997,3.3916666666666666,2.535833333333333,0.8558333333333334,2.5358333237492063,0.8558333333333336,-486.10439715768524,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0569_s_+1.680_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0569_s_+1.680_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0569_s_+1.680_sig_3.392.inp,23.666568686504238 +570,32,15,1.6799999999999997,3.4624999999999995,2.5712499999999996,0.8912499999999999,2.5712499962625714,0.8912499999999998,-486.28913106044814,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0570_s_+1.680_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0570_s_+1.680_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0570_s_+1.680_sig_3.462.inp,19.406504773115984 +571,32,16,1.6799999999999997,3.533333333333333,2.6066666666666665,0.9266666666666667,2.6066666583170544,0.9266666666666666,-486.37511263458833,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0571_s_+1.680_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0571_s_+1.680_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0571_s_+1.680_sig_3.533.inp,17.42372307613065 +572,32,17,1.6799999999999997,3.604166666666666,2.642083333333333,0.9620833333333332,2.6420833167756985,0.9620833333333332,-486.38655539185163,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0572_s_+1.680_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0572_s_+1.680_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0572_s_+1.680_sig_3.604.inp,17.159846892290183 +573,32,18,1.6799999999999997,3.675,2.6774999999999998,0.9975,2.677499993536948,0.9974999999999999,-486.34195513343286,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0573_s_+1.680_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0573_s_+1.680_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0573_s_+1.680_sig_3.675.inp,18.188353022328712 +574,32,19,1.6799999999999997,3.7458333333333327,2.712916666666666,1.0329166666666665,2.7129166897428907,1.0329166666666665,-486.2563458902951,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0574_s_+1.680_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0574_s_+1.680_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0574_s_+1.680_sig_3.746.inp,20.16254856461477 +575,32,20,1.6799999999999997,3.8166666666666664,2.748333333333333,1.0683333333333334,2.748333341198279,1.0683333333333331,-486.1387977179018,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0575_s_+1.680_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0575_s_+1.680_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0575_s_+1.680_sig_3.817.inp,22.873273124687245 +576,33,16,1.8,3.533333333333333,2.6666666666666665,0.8666666666666666,2.666666680134884,0.8666666666666665,-486.060089643887,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0576_s_+1.800_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0576_s_+1.800_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0576_s_+1.800_sig_3.533.inp,24.688323966941592 +577,33,17,1.8,3.604166666666666,2.702083333333333,0.902083333333333,2.702083323318109,0.902083333333333,-486.2047192680023,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0577_s_+1.800_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0577_s_+1.800_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0577_s_+1.800_sig_3.604.inp,21.353086453493912 +578,33,18,1.8,3.675,2.7375,0.9374999999999999,2.7374999897278776,0.9374999999999999,-486.259608483326,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0578_s_+1.800_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0578_s_+1.800_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0578_s_+1.800_sig_3.675.inp,20.08731140117491 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/source_scan_manifest.csv b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/source_scan_manifest.csv new file mode 100644 index 0000000000000000000000000000000000000000..bda6bcf75e10d3ff999e90a03b669c78c4e31044 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/source_scan_manifest.csv @@ -0,0 +1,580 @@ +grid_id,i_s,i_sigma,s,sigma,q_nh_target,q_oh_target,q_nh_relaxed,q_oh_relaxed,xtb_energy_ev,converged,xyz_path,orca_input_path,orca_engrad_input_path,xtb_energy_relative_kcalmol +0,3,16,-1.8000000000000003,3.533333333333333,0.8666666666666665,2.666666666666667,0.8666666447293124,2.666666666666667,-486.51258496047274,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0000_s_-1.800_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0000_s_-1.800_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0000_s_-1.800_sig_3.533.inp,14.253536738751393 +1,3,17,-1.8000000000000003,3.604166666666666,0.9020833333333329,2.7020833333333334,0.9020833246891882,2.702083333333334,-486.79128630168105,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0001_s_-1.800_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0001_s_-1.800_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0001_s_-1.800_sig_3.604.inp,7.826532769597425 +2,3,18,-1.8000000000000003,3.675,0.9374999999999998,2.7375,0.9374999869948861,2.7375,-486.9555996804505,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0002_s_-1.800_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0002_s_-1.800_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0002_s_-1.800_sig_3.675.inp,4.03737720630542 +3,4,14,-1.6800000000000002,3.3916666666666666,0.8558333333333332,2.5358333333333336,0.8558333201224664,2.5358333333333336,-486.4339300696597,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0003_s_-1.680_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0003_s_-1.680_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0003_s_-1.680_sig_3.392.inp,16.067361147550503 +4,4,15,-1.6800000000000002,3.4624999999999995,0.8912499999999997,2.57125,0.8912499823722777,2.57125,-486.7665555306407,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0004_s_-1.680_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0004_s_-1.680_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0004_s_-1.680_sig_3.462.inp,8.396837752514156 +5,4,16,-1.6800000000000002,3.533333333333333,0.9266666666666665,2.6066666666666665,0.9266666613960375,2.6066666666666665,-486.96976669870526,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0005_s_-1.680_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0005_s_-1.680_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0005_s_-1.680_sig_3.533.inp,3.710678087601773 +6,4,17,-1.6800000000000002,3.604166666666666,0.962083333333333,2.642083333333333,0.9620833256629304,2.6420833333333333,-487.07638680022984,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0006_s_-1.680_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0006_s_-1.680_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0006_s_-1.680_sig_3.604.inp,1.2519607641788368 +7,4,18,-1.6800000000000002,3.675,0.9974999999999998,2.6775,0.997499989477411,2.6775000000000007,-487.10822588924725,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0007_s_-1.680_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0007_s_-1.680_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0007_s_-1.680_sig_3.675.inp,0.5177341163917776 +8,4,19,-1.6800000000000002,3.7458333333333327,1.0329166666666663,2.7129166666666666,1.0329166575640163,2.7129166666666666,-487.0834567293607,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0008_s_-1.680_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0008_s_-1.680_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0008_s_-1.680_sig_3.746.inp,1.0889243669060362 +9,4,20,-1.6800000000000002,3.8166666666666664,1.0683333333333331,2.748333333333333,1.0683333191746622,2.748333333333333,-487.0134179673038,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0009_s_-1.680_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0009_s_-1.680_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0009_s_-1.680_sig_3.817.inp,2.704056177118684 +10,5,13,-1.56,3.320833333333333,0.8804166666666664,2.4404166666666667,0.8804166642150031,2.4404166666666662,-486.67721388394006,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0010_s_-1.560_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0010_s_-1.560_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0010_s_-1.560_sig_3.321.inp,10.45710454371887 +11,5,14,-1.56,3.3916666666666666,0.9158333333333333,2.475833333333333,0.9158333284134332,2.475833333333333,-486.92393649489037,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0011_s_-1.560_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0011_s_-1.560_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0011_s_-1.560_sig_3.392.inp,4.767547425037972 +12,5,15,-1.56,3.4624999999999995,0.9512499999999997,2.5112499999999995,0.9512499907973476,2.5112499999999995,-487.06540254840553,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0012_s_-1.560_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0012_s_-1.560_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0012_s_-1.560_sig_3.462.inp,1.5052635641114276 +13,5,16,-1.56,3.533333333333333,0.9866666666666666,2.546666666666667,0.9866666776504726,2.5466666666666664,-487.13067697116975,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0013_s_-1.560_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0013_s_-1.560_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0013_s_-1.560_sig_3.533.inp,0.0 +14,5,17,-1.56,3.604166666666666,1.022083333333333,2.5820833333333333,1.0220833419944184,2.5820833333333333,-487.1272979643993,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0014_s_-1.560_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0014_s_-1.560_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0014_s_-1.560_sig_3.604.inp,0.077921727363386 +15,5,18,-1.56,3.675,1.0574999999999999,2.6174999999999997,1.0575000148736249,2.6174999999999993,-487.07524170336626,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0015_s_-1.560_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0015_s_-1.560_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0015_s_-1.560_sig_3.675.inp,1.2783673184329192 +16,5,19,-1.56,3.7458333333333327,1.0929166666666663,2.652916666666666,1.0929166432238966,2.6529166666666666,-486.98593625141325,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0016_s_-1.560_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0016_s_-1.560_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0016_s_-1.560_sig_3.746.inp,3.3377994391418917 +17,5,20,-1.56,3.8166666666666664,1.1283333333333332,2.6883333333333335,1.1283333156448834,2.6883333333333335,-486.8683952215575,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0017_s_-1.560_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0017_s_-1.560_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0017_s_-1.560_sig_3.817.inp,6.048359288428134 +18,5,21,-1.56,3.8874999999999993,1.1637499999999996,2.72375,1.1637499910486968,2.72375,-486.72974196944784,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0018_s_-1.560_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0018_s_-1.560_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0018_s_-1.560_sig_3.887.inp,9.245778424558676 +19,6,11,-1.4400000000000002,3.1791666666666663,0.869583333333333,2.3095833333333333,0.8695833272246521,2.3095833333333333,-486.53214561455235,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0019_s_-1.440_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0019_s_-1.440_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0019_s_-1.440_sig_3.179.inp,13.802457454870423 +20,6,12,-1.4400000000000002,3.25,0.9049999999999999,2.345,0.9049999981363998,2.345,-486.8277153822143,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0020_s_-1.440_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0020_s_-1.440_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0020_s_-1.440_sig_3.250.inp,6.986458429930564 +21,6,13,-1.4400000000000002,3.320833333333333,0.9404166666666663,2.3804166666666666,0.9404166616103931,2.3804166666666666,-487.0085224121404,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0021_s_-1.440_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0021_s_-1.440_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0021_s_-1.440_sig_3.321.inp,2.8169503323096365 +22,6,14,-1.4400000000000002,3.3916666666666666,0.9758333333333332,2.4158333333333335,0.9758333223006573,2.4158333333333335,-487.1000570499793,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0022_s_-1.440_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0022_s_-1.440_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0022_s_-1.440_sig_3.392.inp,0.7061119769753755 +23,6,15,-1.4400000000000002,3.4624999999999995,1.0112499999999995,2.45125,1.0112499970716824,2.4512499999999995,-487.12232199396277,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0023_s_-1.440_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0023_s_-1.440_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0023_s_-1.440_sig_3.462.inp,0.19267030233377078 +24,6,16,-1.4400000000000002,3.533333333333333,1.0466666666666664,2.486666666666667,1.0466666609326538,2.486666666666667,-487.09103005340205,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0024_s_-1.440_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0024_s_-1.440_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0024_s_-1.440_sig_3.533.inp,0.9142794101850154 +25,6,17,-1.4400000000000002,3.604166666666666,1.0820833333333328,2.5220833333333332,1.0820833482635879,2.5220833333333332,-487.02335414891746,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0025_s_-1.440_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0025_s_-1.440_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0025_s_-1.440_sig_3.604.inp,2.4749224442399593 +26,6,18,-1.4400000000000002,3.675,1.1174999999999997,2.5575,1.1174999941555193,2.5575000000000006,-486.91552839968233,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0026_s_-1.440_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0026_s_-1.440_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0026_s_-1.440_sig_3.675.inp,4.961442657263299 +27,6,19,-1.4400000000000002,3.7458333333333327,1.1529166666666661,2.5929166666666665,1.152916648510994,2.5929166666666665,-486.78791762105266,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0027_s_-1.440_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0027_s_-1.440_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0027_s_-1.440_sig_3.746.inp,7.904216370529018 +28,6,20,-1.4400000000000002,3.8166666666666664,1.188333333333333,2.6283333333333334,1.1883333246644512,2.628333333333334,-486.6426735936483,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0028_s_-1.440_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0028_s_-1.440_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0028_s_-1.440_sig_3.817.inp,11.253622356796143 +29,6,21,-1.4400000000000002,3.8874999999999993,1.2237499999999994,2.66375,1.2237500061380835,2.66375,-486.4885749415295,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0029_s_-1.440_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0029_s_-1.440_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0029_s_-1.440_sig_3.887.inp,14.807220787699567 +30,6,22,-1.4400000000000002,3.958333333333333,1.2591666666666663,2.6991666666666667,1.2591666919151716,2.6991666666666667,-486.3214974082527,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0030_s_-1.440_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0030_s_-1.440_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0030_s_-1.440_sig_3.958.inp,18.660119251951933 +31,6,23,-1.4400000000000002,4.029166666666666,1.2945833333333328,2.734583333333333,1.2945833562595659,2.734583333333333,-486.1484490723468,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0031_s_-1.440_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0031_s_-1.440_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0031_s_-1.440_sig_4.029.inp,22.650707660679135 +32,7,9,-1.3200000000000003,3.0374999999999996,0.8587499999999997,2.17875,0.858750000146255,2.17875,-486.3209061673832,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0032_s_-1.320_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0032_s_-1.320_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0032_s_-1.320_sig_3.037.inp,18.67375358682243 +33,7,10,-1.3200000000000003,3.108333333333333,0.8941666666666663,2.2141666666666664,0.894166670151659,2.2141666666666664,-486.6719622450895,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0033_s_-1.320_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0033_s_-1.320_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0033_s_-1.320_sig_3.108.inp,10.578210181713754 +34,7,11,-1.3200000000000003,3.1791666666666663,0.929583333333333,2.2495833333333333,0.9295833329037974,2.2495833333333333,-486.89741946684694,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0034_s_-1.320_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0034_s_-1.320_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0034_s_-1.320_sig_3.179.inp,5.379044462498942 +35,7,12,-1.3200000000000003,3.25,0.9649999999999999,2.285,0.9649999991214573,2.285,-487.0257696396706,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0035_s_-1.320_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0035_s_-1.320_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0035_s_-1.320_sig_3.250.inp,2.4192199184083645 +36,7,13,-1.3200000000000003,3.320833333333333,1.0004166666666663,2.3204166666666666,1.0004166625034663,2.3204166666666666,-487.0775049630952,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0036_s_-1.320_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0036_s_-1.320_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0036_s_-1.320_sig_3.321.inp,1.2261753225209784 +37,7,14,-1.3200000000000003,3.3916666666666666,1.0358333333333332,2.3558333333333334,1.0358333313755865,2.3558333333333334,-487.0709821902844,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0037_s_-1.320_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0037_s_-1.320_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0037_s_-1.320_sig_3.392.inp,1.3765939985242175 +38,7,15,-1.3200000000000003,3.4624999999999995,1.0712499999999996,2.39125,1.0712499940027038,2.39125,-487.0182458910409,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0038_s_-1.320_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0038_s_-1.320_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0038_s_-1.320_sig_3.462.inp,2.592721639269541 +39,7,16,-1.3200000000000003,3.533333333333333,1.1066666666666665,2.4266666666666667,1.1066666533943228,2.4266666666666663,-486.93050423002694,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0039_s_-1.320_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0039_s_-1.320_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0039_s_-1.320_sig_3.533.inp,4.616091893435271 +40,7,17,-1.3200000000000003,3.604166666666666,1.142083333333333,2.462083333333333,1.1420833296580664,2.4620833333333336,-486.8161080162552,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0040_s_-1.320_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0040_s_-1.320_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0040_s_-1.320_sig_3.604.inp,7.254130579505035 +41,7,18,-1.3200000000000003,3.675,1.1774999999999998,2.4975,1.1774999932338117,2.4975,-486.681673421194,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0041_s_-1.320_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0041_s_-1.320_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0041_s_-1.320_sig_3.675.inp,10.354265197818043 +42,7,19,-1.3200000000000003,3.7458333333333327,1.2129166666666662,2.5329166666666665,1.212916655194716,2.5329166666666665,-486.53244059413225,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0042_s_-1.320_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0042_s_-1.320_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0042_s_-1.320_sig_3.746.inp,13.795655065894998 +43,7,20,-1.3200000000000003,3.8166666666666664,1.248333333333333,2.5683333333333334,1.2483333271197266,2.5683333333333334,-486.3734576023733,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0043_s_-1.320_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0043_s_-1.320_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0043_s_-1.320_sig_3.817.inp,17.46188901594581 +44,7,21,-1.3200000000000003,3.8874999999999993,1.2837499999999995,2.60375,1.2837499828475933,2.60375,-486.2062645523315,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0044_s_-1.320_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0044_s_-1.320_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0044_s_-1.320_sig_3.887.inp,21.317451359402682 +45,7,22,-1.3200000000000003,3.958333333333333,1.3191666666666664,2.6391666666666667,1.319166658839939,2.639166666666666,-486.03439748828674,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0045_s_-1.320_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0045_s_-1.320_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0045_s_-1.320_sig_3.958.inp,25.280798998827503 +46,7,23,-1.3200000000000003,4.029166666666666,1.3545833333333328,2.674583333333333,1.3545833190319876,2.6745833333333326,-485.85997338176657,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0046_s_-1.320_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0046_s_-1.320_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0046_s_-1.320_sig_4.029.inp,29.303113423512652 +47,7,24,-1.3200000000000003,4.1,1.3899999999999997,2.71,1.3900000069806953,2.7099999999999995,-485.6875258277075,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0047_s_-1.320_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0047_s_-1.320_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0047_s_-1.320_sig_4.100.inp,33.27984747726175 +48,8,8,-1.2000000000000002,2.9666666666666663,0.8833333333333331,2.083333333333333,0.8833333332370523,2.083333333333333,-486.45358315140584,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0048_s_-1.200_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0048_s_-1.200_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0048_s_-1.200_sig_2.967.inp,15.614150431588932 +49,8,9,-1.2000000000000002,3.0374999999999996,0.9187499999999997,2.11875,0.9187500001686285,2.1187499999999995,-486.72988111935837,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0049_s_-1.200_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0049_s_-1.200_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0049_s_-1.200_sig_3.037.inp,9.242569552210352 +50,8,10,-1.2000000000000002,3.108333333333333,0.9541666666666664,2.154166666666667,0.9541666663552594,2.1541666666666663,-486.8996484096968,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0050_s_-1.200_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0050_s_-1.200_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0050_s_-1.200_sig_3.108.inp,5.327643832416145 +51,8,11,-1.2000000000000002,3.1791666666666663,0.989583333333333,2.189583333333333,0.9895833373415311,2.189583333333333,-486.98532039239154,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0051_s_-1.200_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0051_s_-1.200_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0051_s_-1.200_sig_3.179.inp,3.3520014819443733 +52,8,12,-1.2000000000000002,3.25,1.025,2.225,1.0250000042583498,2.2249999999999996,-487.0064600951808,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0052_s_-1.200_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0052_s_-1.200_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0052_s_-1.200_sig_3.250.inp,2.8645084790612696 +53,8,13,-1.2000000000000002,3.320833333333333,1.0604166666666663,2.2604166666666665,1.0604166673806177,2.260416666666667,-486.9769811847986,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0053_s_-1.200_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0053_s_-1.200_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0053_s_-1.200_sig_3.321.inp,3.544308128432166 +54,8,14,-1.2000000000000002,3.3916666666666666,1.0958333333333332,2.2958333333333334,1.0958333315478912,2.2958333333333334,-486.90842897186076,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0054_s_-1.200_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0054_s_-1.200_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0054_s_-1.200_sig_3.392.inp,5.125159310330501 +55,8,15,-1.2000000000000002,3.4624999999999995,1.1312499999999996,2.33125,1.131249993315213,2.3312500000000003,-486.8099069444902,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0055_s_-1.200_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0055_s_-1.200_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0055_s_-1.200_sig_3.462.inp,7.397130655048267 +56,8,16,-1.2000000000000002,3.533333333333333,1.1666666666666665,2.3666666666666667,1.1666666620456558,2.3666666666666663,-486.68954840146824,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0056_s_-1.200_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0056_s_-1.200_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0056_s_-1.200_sig_3.533.inp,10.172663884884681 +57,8,17,-1.2000000000000002,3.604166666666666,1.202083333333333,2.402083333333333,1.2020833230010628,2.4020833333333327,-486.5513291857045,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0057_s_-1.200_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0057_s_-1.200_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0057_s_-1.200_sig_3.604.inp,13.360073907654945 +58,8,18,-1.2000000000000002,3.675,1.2374999999999998,2.4375,1.2375000024106242,2.437500000000001,-486.40137539581684,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0058_s_-1.200_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0058_s_-1.200_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0058_s_-1.200_sig_3.675.inp,16.818089569220454 +59,8,19,-1.2000000000000002,3.7458333333333327,1.2729166666666663,2.4729166666666664,1.2729166749435419,2.4729166666666664,-486.2417530247528,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0059_s_-1.200_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0059_s_-1.200_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0059_s_-1.200_sig_3.746.inp,20.49906795255515 +60,8,20,-1.2000000000000002,3.8166666666666664,1.3083333333333331,2.5083333333333333,1.3083333274227542,2.5083333333333337,-486.07611014075843,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0060_s_-1.200_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0060_s_-1.200_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0060_s_-1.200_sig_3.817.inp,24.3188826268532 +61,8,21,-1.2000000000000002,3.8874999999999993,1.3437499999999996,2.5437499999999997,1.343749994769665,2.5437499999999993,-485.9068140420015,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0061_s_-1.200_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0061_s_-1.200_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0061_s_-1.200_sig_3.887.inp,28.222942413418348 +62,8,22,-1.2000000000000002,3.958333333333333,1.3791666666666664,2.5791666666666666,1.3791666549238377,2.5791666666666666,-485.735365688672,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0062_s_-1.200_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0062_s_-1.200_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0062_s_-1.200_sig_3.958.inp,32.17663435683049 +63,8,23,-1.2000000000000002,4.029166666666666,1.4145833333333329,2.614583333333333,1.414583312246391,2.614583333333333,-485.5623311217689,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0063_s_-1.200_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0063_s_-1.200_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0063_s_-1.200_sig_4.029.inp,36.16690524489095 +64,8,24,-1.2000000000000002,4.1,1.4499999999999997,2.65,1.4499999921495177,2.65,-485.3886179936838,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0064_s_-1.200_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0064_s_-1.200_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0064_s_-1.200_sig_4.100.inp,40.17282412155236 +65,9,6,-1.08,2.8249999999999997,0.8724999999999998,1.9525,0.8724999999786551,1.9525,-486.15379538768775,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0065_s_-1.080_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0065_s_-1.080_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0065_s_-1.080_sig_2.825.inp,22.52741873150634 +66,9,7,-1.08,2.895833333333333,0.9079166666666665,1.9879166666666666,0.9079166668794877,1.9879166666666668,-486.4929580941227,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0066_s_-1.080_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0066_s_-1.080_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0066_s_-1.080_sig_2.896.inp,14.706142913472137 +67,9,8,-1.08,2.9666666666666663,0.9433333333333331,2.0233333333333334,0.9433333333450188,2.0233333333333334,-486.7139648384864,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0067_s_-1.080_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0067_s_-1.080_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0067_s_-1.080_sig_2.967.inp,9.609607614872221 +68,9,9,-1.08,3.0374999999999996,0.9787499999999998,2.05875,0.9787499999571958,2.05875,-486.8403592725495,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0068_s_-1.080_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0068_s_-1.080_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0068_s_-1.080_sig_3.037.inp,6.6948834665035815 +69,9,10,-1.08,3.108333333333333,1.0141666666666664,2.0941666666666663,1.014166667356805,2.0941666666666663,-486.89429671733535,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0069_s_-1.080_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0069_s_-1.080_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0069_s_-1.080_sig_3.108.inp,5.451056758595719 +70,9,11,-1.08,3.1791666666666663,1.049583333333333,2.129583333333333,1.0495833340701854,2.129583333333333,-486.8926877113895,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0070_s_-1.080_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0070_s_-1.080_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0070_s_-1.080_sig_3.179.inp,5.488161307700324 +71,9,12,-1.08,3.25,1.085,2.165,1.0850000007552856,2.165,-486.84743822151626,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0071_s_-1.080_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0071_s_-1.080_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0071_s_-1.080_sig_3.250.inp,6.531639066926988 +72,9,13,-1.08,3.320833333333333,1.1204166666666664,2.2004166666666665,1.1204166621371168,2.2004166666666665,-486.7684121249979,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0072_s_-1.080_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0072_s_-1.080_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0072_s_-1.080_sig_3.321.inp,8.35402368046432 +73,9,14,-1.08,3.3916666666666666,1.1558333333333333,2.2358333333333333,1.1558333295580654,2.235833333333334,-486.6634720875848,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0073_s_-1.080_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0073_s_-1.080_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0073_s_-1.080_sig_3.392.inp,10.773997814973239 +74,9,15,-1.08,3.4624999999999995,1.1912499999999997,2.2712499999999998,1.1912499957847709,2.2712499999999998,-486.53888482659295,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0074_s_-1.080_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0074_s_-1.080_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0074_s_-1.080_sig_3.462.inp,13.647047572929702 +75,9,16,-1.08,3.533333333333333,1.2266666666666666,2.3066666666666666,1.2266666576010026,2.3066666666666666,-486.4003401465175,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0075_s_-1.080_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0075_s_-1.080_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0075_s_-1.080_sig_3.533.inp,16.84196297911131 +76,9,17,-1.08,3.604166666666666,1.262083333333333,2.342083333333333,1.2620833376300564,2.3420833333333326,-486.2503785077071,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0076_s_-1.080_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0076_s_-1.080_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0076_s_-1.080_sig_3.604.inp,20.300159641088772 +77,9,18,-1.08,3.675,1.2974999999999999,2.3775,1.2974999948121555,2.3775,-486.09284631688513,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0077_s_-1.080_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0077_s_-1.080_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0077_s_-1.080_sig_3.675.inp,23.932937335279043 +78,9,19,-1.08,3.7458333333333327,1.3329166666666663,2.4129166666666664,1.332916661769094,2.4129166666666664,-485.930345825542,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0078_s_-1.080_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0078_s_-1.080_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0078_s_-1.080_sig_3.746.inp,27.68028673203345 +79,9,20,-1.08,3.8166666666666664,1.3683333333333332,2.4483333333333333,1.3683333205445958,2.4483333333333333,-485.7647697921562,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0079_s_-1.080_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0079_s_-1.080_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0079_s_-1.080_sig_3.817.inp,31.498559795068694 +80,9,21,-1.08,3.8874999999999993,1.4037499999999996,2.4837499999999997,1.4037499956104886,2.4837499999999997,-485.5969171365545,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0080_s_-1.080_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0080_s_-1.080_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0080_s_-1.080_sig_3.887.inp,35.3693330002061 +81,9,22,-1.08,3.958333333333333,1.4391666666666665,2.5191666666666666,1.4391666586643057,2.5191666666666666,-485.42754502191474,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0081_s_-1.080_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0081_s_-1.080_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0081_s_-1.080_sig_3.958.inp,39.27514575422566 +82,9,23,-1.08,4.029166666666666,1.474583333333333,2.554583333333333,1.4745833201675982,2.554583333333334,-485.2578929238657,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0082_s_-1.080_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0082_s_-1.080_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0082_s_-1.080_sig_4.029.inp,43.18741507739839 +83,9,24,-1.08,4.1,1.5099999999999998,2.59,1.5099999808319153,2.59,-485.08904303178,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0083_s_-1.080_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0083_s_-1.080_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0083_s_-1.080_sig_4.100.inp,47.08118509630474 +84,10,4,-0.9600000000000002,2.683333333333333,0.8616666666666665,1.8216666666666668,0.8616666671166542,1.821666666666667,-485.77125551626017,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0084_s_-0.960_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0084_s_-0.960_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0084_s_-0.960_sig_2.683.inp,31.348995482322987 +85,10,5,-0.9600000000000002,2.7541666666666664,0.8970833333333331,1.8570833333333332,0.8970833333323743,1.857083333333333,-486.1777727948467,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0085_s_-0.960_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0085_s_-0.960_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0085_s_-0.960_sig_2.754.inp,21.974486727977084 +86,10,6,-0.9600000000000002,2.8249999999999997,0.9324999999999998,1.8925,0.9324999999997569,1.8924999999999998,-486.45402965131836,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0086_s_-0.960_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0086_s_-0.960_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0086_s_-0.960_sig_2.825.inp,15.603853901627506 +87,10,7,-0.9600000000000002,2.895833333333333,0.9679166666666664,1.9279166666666665,0.9679166666665389,1.9279166666666665,-486.6280370704673,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0087_s_-0.960_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0087_s_-0.960_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0087_s_-0.960_sig_2.896.inp,11.591148513544645 +88,10,8,-0.9600000000000002,2.9666666666666663,1.003333333333333,1.9633333333333334,1.0033333333080645,1.9633333333333334,-486.72184729060166,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0088_s_-0.960_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0088_s_-0.960_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0088_s_-0.960_sig_2.967.inp,9.427833997236027 +89,10,9,-0.9600000000000002,3.0374999999999996,1.0387499999999998,1.9987499999999998,1.0387499999443577,1.99875,-486.75537231694557,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0089_s_-0.960_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0089_s_-0.960_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0089_s_-0.960_sig_3.037.inp,8.654728721014035 +90,10,10,-0.9600000000000002,3.108333333333333,1.0741666666666663,2.0341666666666667,1.0741666665697776,2.0341666666666667,-486.74128343976577,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0090_s_-0.960_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0090_s_-0.960_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0090_s_-0.960_sig_3.108.inp,8.979625864181449 +91,10,11,-0.9600000000000002,3.1791666666666663,1.1095833333333331,2.069583333333333,1.1095833339163443,2.069583333333333,-486.68530886548393,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0091_s_-0.960_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0091_s_-0.960_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0091_s_-0.960_sig_3.179.inp,10.270429882279624 +92,10,12,-0.9600000000000002,3.25,1.145,2.105,1.1450000013457786,2.105,-486.6003975291562,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0092_s_-0.960_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0092_s_-0.960_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0092_s_-0.960_sig_3.250.inp,12.228531315298678 +93,10,13,-0.9600000000000002,3.320833333333333,1.1804166666666664,2.1404166666666664,1.1804166691414322,2.1404166666666664,-486.4927599980108,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0093_s_-0.960_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0093_s_-0.960_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0093_s_-0.960_sig_3.321.inp,14.710711117169524 +94,10,14,-0.9600000000000002,3.3916666666666666,1.2158333333333333,2.1758333333333333,1.2158333309284641,2.1758333333333333,-486.3685456056681,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0094_s_-0.960_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0094_s_-0.960_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0094_s_-0.960_sig_3.392.inp,17.575162322002136 +95,10,15,-0.9600000000000002,3.4624999999999995,1.2512499999999998,2.2112499999999997,1.2512499977869727,2.21125,-486.23080951919934,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0095_s_-0.960_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0095_s_-0.960_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0095_s_-0.960_sig_3.462.inp,20.751431121400227 +96,10,16,-0.9600000000000002,3.533333333333333,1.2866666666666666,2.2466666666666666,1.2866666645849507,2.2466666666666666,-486.0836764123614,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0096_s_-0.960_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0096_s_-0.960_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0096_s_-0.960_sig_3.533.inp,24.144400303183197 +97,10,17,-0.9600000000000002,3.604166666666666,1.322083333333333,2.282083333333333,1.322083330765326,2.282083333333333,-485.93000448246545,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0097_s_-0.960_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0097_s_-0.960_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0097_s_-0.960_sig_3.604.inp,27.688158288368452 +98,10,18,-0.9600000000000002,3.675,1.3575,2.3175,1.3574999960070546,2.3175,-485.77204558860427,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0098_s_-0.960_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0098_s_-0.960_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0098_s_-0.960_sig_3.675.inp,31.330775985891968 +99,10,19,-0.9600000000000002,3.7458333333333327,1.3929166666666664,2.3529166666666663,1.3929166600743161,2.352916666666666,-485.6109760290856,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0099_s_-0.960_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0099_s_-0.960_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0099_s_-0.960_sig_3.746.inp,35.045127319288525 +100,10,20,-0.9600000000000002,3.8166666666666664,1.4283333333333332,2.388333333333333,1.428333321676603,2.3883333333333328,-485.4474741181861,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0100_s_-0.960_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0100_s_-0.960_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0100_s_-0.960_sig_3.817.inp,38.81556999372725 +101,10,21,-0.9600000000000002,3.8874999999999993,1.4637499999999997,2.4237499999999996,1.4637499968591026,2.4237499999999996,-485.2827547842193,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0101_s_-0.960_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0101_s_-0.960_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0101_s_-0.960_sig_3.887.inp,42.61408710387504 +102,10,22,-0.9600000000000002,3.958333333333333,1.4991666666666665,2.4591666666666665,1.4991666613540777,2.4591666666666665,-485.1180352738632,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0102_s_-0.960_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0102_s_-0.960_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0102_s_-0.960_sig_3.958.inp,46.412608281656496 +103,10,23,-0.9600000000000002,4.029166666666666,1.534583333333333,2.494583333333333,1.5345833247349765,2.494583333333333,-484.95425230176147,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0103_s_-0.960_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0103_s_-0.960_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0103_s_-0.960_sig_4.029.inp,50.189532379739106 +104,10,24,-0.9600000000000002,4.1,1.5699999999999998,2.53,1.5700000047645923,2.5299999999999994,-484.7929586936589,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0104_s_-0.960_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0104_s_-0.960_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0104_s_-0.960_sig_4.100.inp,53.909050394902536 +105,11,2,-0.8400000000000003,2.5416666666666665,0.8508333333333331,1.6908333333333334,0.8508333324739091,1.6908333333333332,-485.27516110052414,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0105_s_-0.840_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0105_s_-0.840_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0105_s_-0.840_sig_2.542.inp,42.78920156524723 +106,11,3,-0.8400000000000003,2.6125,0.8862499999999998,1.72625,0.886250000572928,1.72625,-485.76646210500286,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0106_s_-0.840_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0106_s_-0.840_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0106_s_-0.840_sig_2.612.inp,31.459534143683406 +107,11,4,-0.8400000000000003,2.683333333333333,0.9216666666666664,1.7616666666666667,0.9216666666825919,1.7616666666666667,-486.1112288513964,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0107_s_-0.840_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0107_s_-0.840_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0107_s_-0.840_sig_2.683.inp,23.509026127120645 +108,11,5,-0.8400000000000003,2.7541666666666664,0.9570833333333331,1.7970833333333334,0.9570833333251864,1.7970833333333331,-486.3449559522406,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0108_s_-0.840_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0108_s_-0.840_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0108_s_-0.840_sig_2.754.inp,18.119152514342943 +109,11,6,-0.8400000000000003,2.8249999999999997,0.9924999999999997,1.8325,0.9924999999999484,1.8325000000000002,-486.48876622756234,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0109_s_-0.840_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0109_s_-0.840_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0109_s_-0.840_sig_2.825.inp,14.802809628116254 +110,11,7,-0.8400000000000003,2.895833333333333,1.0279166666666664,1.8679166666666667,1.0279166666595423,1.8679166666666667,-486.56180057131763,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0110_s_-0.840_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0110_s_-0.840_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0110_s_-0.840_sig_2.896.inp,13.118598080497648 +111,11,8,-0.8400000000000003,2.9666666666666663,1.063333333333333,1.9033333333333333,1.0633333333287176,1.9033333333333329,-486.5791911538209,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0111_s_-0.840_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0111_s_-0.840_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0111_s_-0.840_sig_2.967.inp,12.717561823227662 +112,11,9,-0.8400000000000003,3.0374999999999996,1.0987499999999997,1.93875,1.0987499999163262,1.9387500000000004,-486.5542325860454,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0112_s_-0.840_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0112_s_-0.840_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0112_s_-0.840_sig_3.037.inp,13.293119922310236 +113,11,10,-0.8400000000000003,3.108333333333333,1.1341666666666663,1.9741666666666666,1.1341666662496919,1.9741666666666668,-486.49401170757926,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0113_s_-0.840_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0113_s_-0.840_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0113_s_-0.840_sig_3.108.inp,14.681846016162583 +114,11,11,-0.8400000000000003,3.1791666666666663,1.169583333333333,2.0095833333333335,1.1695833319996904,2.009583333333333,-486.40729755527246,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0114_s_-0.840_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0114_s_-0.840_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0114_s_-0.840_sig_3.179.inp,16.681521362687153 +115,11,12,-0.8400000000000003,3.25,1.2049999999999998,2.045,1.204999996857,2.0450000000000004,-486.30015918505774,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0115_s_-0.840_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0115_s_-0.840_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0115_s_-0.840_sig_3.250.inp,19.152190242978097 +116,11,13,-0.8400000000000003,3.320833333333333,1.2404166666666663,2.0804166666666664,1.2404166664154241,2.080416666666666,-486.17745142671845,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0116_s_-0.840_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0116_s_-0.840_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0116_s_-0.840_sig_3.321.inp,21.981897651178592 +117,11,14,-0.8400000000000003,3.3916666666666666,1.2758333333333332,2.1158333333333337,1.2758333306780278,2.115833333333333,-486.04588743619354,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0117_s_-0.840_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0117_s_-0.840_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0117_s_-0.840_sig_3.392.inp,25.015834573173187 +118,11,15,-0.8400000000000003,3.4624999999999995,1.3112499999999996,2.15125,1.3112500061633983,2.15125,-485.90522894370145,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0118_s_-0.840_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0118_s_-0.840_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0118_s_-0.840_sig_3.462.inp,28.259495639253903 +119,11,16,-0.8400000000000003,3.533333333333333,1.3466666666666665,2.1866666666666665,1.346666667756205,2.1866666666666665,-485.7570288796185,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0119_s_-0.840_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0119_s_-0.840_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0119_s_-0.840_sig_3.533.inp,31.67706943333975 +120,11,17,-0.8400000000000003,3.604166666666666,1.3820833333333329,2.222083333333333,1.3820833350655293,2.2220833333333325,-485.6046193374359,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0120_s_-0.840_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0120_s_-0.840_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0120_s_-0.840_sig_3.604.inp,35.191716073709294 +121,11,18,-0.8400000000000003,3.675,1.4174999999999998,2.2575000000000003,1.4175000020953512,2.2575,-485.448758715587,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0121_s_-0.840_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0121_s_-0.840_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0121_s_-0.840_sig_3.675.inp,38.78594648148068 +122,11,19,-0.8400000000000003,3.7458333333333327,1.4529166666666662,2.2929166666666667,1.4529166685596164,2.292916666666667,-485.29058598352657,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0122_s_-0.840_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0122_s_-0.840_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0122_s_-0.840_sig_3.746.inp,42.43349540376803 +123,11,20,-0.8400000000000003,3.8166666666666664,1.488333333333333,2.328333333333333,1.488333339532833,2.328333333333333,-485.13144914038344,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0123_s_-0.840_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0123_s_-0.840_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0123_s_-0.840_sig_3.817.inp,46.103277250117486 +124,11,21,-0.8400000000000003,3.8874999999999993,1.5237499999999995,2.3637499999999996,1.5237499917723076,2.36375,-484.97242376253257,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0124_s_-0.840_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0124_s_-0.840_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0124_s_-0.840_sig_3.887.inp,49.770488646419246 +125,11,22,-0.8400000000000003,3.958333333333333,1.5591666666666664,2.399166666666667,1.5591666602350442,2.3991666666666664,-484.81435319252085,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0125_s_-0.840_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0125_s_-0.840_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0125_s_-0.840_sig_3.958.inp,53.415681656496545 +126,11,23,-0.8400000000000003,4.029166666666666,1.5945833333333328,2.4345833333333333,1.5945833243744723,2.4345833333333333,-484.6579343197742,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0126_s_-0.840_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0126_s_-0.840_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0126_s_-0.840_sig_4.029.inp,57.02278563251193 +127,11,24,-0.8400000000000003,4.1,1.6299999999999997,2.4699999999999998,1.6300000038154547,2.4699999999999998,-484.5045930540999,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0127_s_-0.840_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0127_s_-0.840_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0127_s_-0.840_sig_4.100.inp,60.55891832154335 +128,12,1,-0.7200000000000002,2.470833333333333,0.8754166666666665,1.5954166666666667,0.8754166672824608,1.595416666666667,-485.2332514676356,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0128_s_-0.720_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0128_s_-0.720_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0128_s_-0.720_sig_2.471.inp,43.75566041238628 +129,12,2,-0.7200000000000002,2.5416666666666665,0.9108333333333332,1.6308333333333334,0.9108333345005204,1.6308333333333334,-485.6667344179263,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0129_s_-0.720_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0129_s_-0.720_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0129_s_-0.720_sig_2.542.inp,33.759308654622906 +130,12,3,-0.7200000000000002,2.6125,0.9462499999999998,1.66625,0.9462499998759235,1.66625,-485.97047839550095,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0130_s_-0.720_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0130_s_-0.720_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0130_s_-0.720_sig_2.612.inp,26.75480791912173 +131,12,4,-0.7200000000000002,2.683333333333333,0.9816666666666665,1.7016666666666667,0.9816666668834252,1.7016666666666669,-486.1752904605769,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0131_s_-0.720_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0131_s_-0.720_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0131_s_-0.720_sig_2.683.inp,22.031730701528463 +132,12,5,-0.7200000000000002,2.7541666666666664,1.0170833333333331,1.7370833333333333,1.0170833333386249,1.7370833333333335,-486.29740694903927,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0132_s_-0.720_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0132_s_-0.720_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0132_s_-0.720_sig_2.754.inp,19.21565829712538 +133,12,6,-0.7200000000000002,2.8249999999999997,1.0524999999999998,1.7725,1.0525000001631042,1.7725000000000002,-486.359272015784,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0133_s_-0.720_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0133_s_-0.720_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0133_s_-0.720_sig_2.825.inp,17.789016330508595 +134,12,7,-0.7200000000000002,2.895833333333333,1.0879166666666664,1.8079166666666666,1.0879166666670081,1.8079166666666668,-486.37084112172914,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0134_s_-0.720_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0134_s_-0.720_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0134_s_-0.720_sig_2.896.inp,17.52222647759003 +135,12,8,-0.7200000000000002,2.9666666666666663,1.123333333333333,1.8433333333333333,1.1233333333327626,1.8433333333333335,-486.342726614209,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0135_s_-0.720_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0135_s_-0.720_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0135_s_-0.720_sig_2.967.inp,18.170562257529927 +136,12,9,-0.7200000000000002,3.0374999999999996,1.1587499999999997,1.87875,1.1587499999484818,1.8787500000000001,-486.28421091008687,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0136_s_-0.720_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0136_s_-0.720_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0136_s_-0.720_sig_3.037.inp,19.519966106899425 +137,12,10,-0.7200000000000002,3.108333333333333,1.1941666666666664,1.9141666666666666,1.1941666663292487,1.9141666666666668,-486.20053313121593,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0137_s_-0.720_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0137_s_-0.720_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0137_s_-0.720_sig_3.108.inp,21.44962103644463 +138,12,11,-0.7200000000000002,3.1791666666666663,1.229583333333333,1.9495833333333332,1.229583332229708,1.9495833333333334,-486.09791301501986,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0138_s_-0.720_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0138_s_-0.720_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0138_s_-0.720_sig_3.179.inp,23.816096530418864 +139,12,12,-0.7200000000000002,3.25,1.265,1.985,1.2649999975237767,1.985,-485.9807446792497,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0139_s_-0.720_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0139_s_-0.720_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0139_s_-0.720_sig_3.250.inp,26.518061852110733 +140,12,13,-0.7200000000000002,3.320833333333333,1.3004166666666663,2.0204166666666667,1.3004166649189626,2.020416666666667,-485.8531169308727,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0140_s_-0.720_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0140_s_-0.720_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0140_s_-0.720_sig_3.321.inp,29.461226896946354 +141,12,14,-0.7200000000000002,3.3916666666666666,1.3358333333333332,2.055833333333333,1.3358333313571054,2.055833333333334,-485.7170660604633,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0141_s_-0.720_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0141_s_-0.720_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0141_s_-0.720_sig_3.392.inp,32.598633700721024 +142,12,15,-0.7200000000000002,3.4624999999999995,1.3712499999999996,2.0912499999999996,1.371249999403532,2.0912499999999996,-485.57520223674254,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0142_s_-0.720_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0142_s_-0.720_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0142_s_-0.720_sig_3.462.inp,35.87009035815862 +143,12,16,-0.7200000000000002,3.533333333333333,1.4066666666666665,2.126666666666667,1.4066666712574067,2.126666666666667,-485.42858768327807,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0143_s_-0.720_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0143_s_-0.720_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0143_s_-0.720_sig_3.533.inp,39.25110141812185 +144,12,17,-0.7200000000000002,3.604166666666666,1.442083333333333,2.1620833333333334,1.442083330722895,2.1620833333333334,-485.2811832532573,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0144_s_-0.720_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0144_s_-0.720_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0144_s_-0.720_sig_3.604.inp,42.650327459542545 +145,12,18,-0.7200000000000002,3.675,1.4774999999999998,2.1975,1.4775000081451375,2.1975,-485.13108844745534,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0145_s_-0.720_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0145_s_-0.720_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0145_s_-0.720_sig_3.675.inp,46.11159502451527 +146,12,19,-0.7200000000000002,3.7458333333333327,1.5129166666666662,2.232916666666666,1.512916668023856,2.2329166666666658,-484.97828160375155,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0146_s_-0.720_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0146_s_-0.720_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0146_s_-0.720_sig_3.746.inp,49.6354036532798 +147,12,20,-0.7200000000000002,3.8166666666666664,1.5483333333333331,2.2683333333333335,1.5483333354155746,2.268333333333333,-484.8255555061133,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0147_s_-0.720_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0147_s_-0.720_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0147_s_-0.720_sig_3.817.inp,53.15735023401348 +148,12,21,-0.7200000000000002,3.8874999999999993,1.5837499999999995,2.30375,1.583750002744335,2.30375,-484.6737114096624,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0148_s_-0.720_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0148_s_-0.720_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0148_s_-0.720_sig_3.887.inp,56.65895738936946 +149,12,22,-0.7200000000000002,3.958333333333333,1.6191666666666664,2.3391666666666664,1.6191666704166325,2.339166666666666,-484.5234213727913,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0149_s_-0.720_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0149_s_-0.720_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0149_s_-0.720_sig_3.958.inp,60.12472708860117 +150,12,23,-0.7200000000000002,4.029166666666666,1.6545833333333329,2.374583333333333,1.6545833384390414,2.374583333333333,-484.3752498610353,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0150_s_-0.720_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0150_s_-0.720_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0150_s_-0.720_sig_4.029.inp,63.54164245055336 +151,12,24,-0.7200000000000002,4.1,1.6899999999999997,2.41,1.6900000061612372,2.4099999999999997,-484.2296745584054,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0151_s_-0.720_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0151_s_-0.720_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0151_s_-0.720_sig_4.100.inp,66.8986878230537 +152,13,0,-0.6000000000000001,2.4,0.8999999999999999,1.5,0.9000000063362843,1.5,-485.0865853112248,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0152_s_-0.600_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0152_s_-0.600_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0152_s_-0.600_sig_2.400.inp,47.1378614642588 +153,13,1,-0.6000000000000001,2.470833333333333,0.9354166666666666,1.5354166666666667,0.9354166699066732,1.5354166666666667,-485.4829613533163,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0153_s_-0.600_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0153_s_-0.600_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0153_s_-0.600_sig_2.471.inp,37.99721511948405 +154,13,2,-0.6000000000000001,2.5416666666666665,0.9708333333333332,1.5708333333333333,0.9708333336419517,1.5708333333333329,-485.7643969236452,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0154_s_-0.600_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0154_s_-0.600_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0154_s_-0.600_sig_2.542.inp,31.507158345005895 +155,13,3,-0.6000000000000001,2.6125,1.0062499999999999,1.60625,1.0062500005456554,1.60625,-485.9543834368574,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0155_s_-0.600_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0155_s_-0.600_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0155_s_-0.600_sig_2.612.inp,27.125966388028985 +156,13,4,-0.6000000000000001,2.683333333333333,1.0416666666666665,1.6416666666666666,1.0416666685843377,1.6416666666666666,-486.069755250069,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0156_s_-0.600_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0156_s_-0.600_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0156_s_-0.600_sig_2.683.inp,24.465429850154287 +157,13,5,-0.6000000000000001,2.7541666666666664,1.0770833333333332,1.6770833333333333,1.0770833333497567,1.6770833333333333,-486.1285448620195,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0157_s_-0.600_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0157_s_-0.600_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0157_s_-0.600_sig_2.754.inp,23.109709537820432 +158,13,6,-0.6000000000000001,2.8249999999999997,1.1124999999999998,1.7125,1.1125000000042962,1.7125,-486.1383704283779,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0158_s_-0.600_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0158_s_-0.600_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0158_s_-0.600_sig_2.825.inp,22.883126652675575 +159,13,7,-0.6000000000000001,2.895833333333333,1.1479166666666665,1.7479166666666666,1.1479166666959424,1.7479166666666666,-486.1142529229168,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0159_s_-0.600_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0159_s_-0.600_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0159_s_-0.600_sig_2.896.inp,23.439289398978126 +160,13,8,-0.6000000000000001,2.9666666666666663,1.1833333333333331,1.7833333333333332,1.1833333333332678,1.7833333333333334,-486.0617529410039,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0160_s_-0.600_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0160_s_-0.600_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0160_s_-0.600_sig_2.967.inp,24.64996743401062 +161,13,9,-0.6000000000000001,3.0374999999999996,1.2187499999999998,1.8187499999999999,1.2187499999880822,1.81875,-485.9850642744838,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0161_s_-0.600_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0161_s_-0.600_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0161_s_-0.600_sig_3.037.inp,26.418449645027742 +162,13,10,-0.6000000000000001,3.108333333333333,1.2541666666666664,1.8541666666666665,1.2541666665523596,1.8541666666666667,-485.8902103544837,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0162_s_-0.600_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0162_s_-0.600_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0162_s_-0.600_sig_3.108.inp,28.60583244586908 +163,13,11,-0.6000000000000001,3.1791666666666663,1.289583333333333,1.8895833333333332,1.289583332924217,1.8895833333333332,-485.7812552477879,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0163_s_-0.600_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0163_s_-0.600_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0163_s_-0.600_sig_3.179.inp,31.11839625398579 +164,13,12,-0.6000000000000001,3.25,1.325,1.925,1.3249999992915822,1.9250000000000005,-485.66158157261765,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0164_s_-0.600_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0164_s_-0.600_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0164_s_-0.600_sig_3.250.inp,33.878136060001 +165,13,13,-0.6000000000000001,3.320833333333333,1.3604166666666664,1.9604166666666665,1.360416664577962,1.960416666666667,-485.53388353337465,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0165_s_-0.600_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0165_s_-0.600_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0165_s_-0.600_sig_3.321.inp,36.82292205030052 +166,13,14,-0.6000000000000001,3.3916666666666666,1.3958333333333333,1.9958333333333333,1.3958333367757945,1.9958333333333331,-485.3997198273913,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0166_s_-0.600_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0166_s_-0.600_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0166_s_-0.600_sig_3.392.inp,39.916809819669844 +167,13,15,-0.6000000000000001,3.4624999999999995,1.4312499999999997,2.03125,1.4312500006800375,2.0312500000000004,-485.26020717100386,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0167_s_-0.600_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0167_s_-0.600_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0167_s_-0.600_sig_3.462.inp,43.134047284197344 +168,13,16,-0.6000000000000001,3.533333333333333,1.4666666666666666,2.0666666666666664,1.4666666675024163,2.066666666666666,-485.11748883526894,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0168_s_-0.600_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0168_s_-0.600_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0168_s_-0.600_sig_3.533.inp,46.42520945177988 +169,13,17,-0.6000000000000001,3.604166666666666,1.502083333333333,2.102083333333333,1.5020833354734429,2.1020833333333324,-484.97206197162313,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0169_s_-0.600_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0169_s_-0.600_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0169_s_-0.600_sig_3.604.inp,49.77883174086176 +170,13,18,-0.6000000000000001,3.675,1.5374999999999999,2.1375,1.5374999961912605,2.1375,-484.82820131266567,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0170_s_-0.600_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0170_s_-0.600_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0170_s_-0.600_sig_3.675.inp,53.09633650103309 +171,13,19,-0.6000000000000001,3.7458333333333327,1.5729166666666663,2.1729166666666666,1.572916668731918,2.1729166666666666,-484.6838584330297,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0171_s_-0.600_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0171_s_-0.600_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0171_s_-0.600_sig_3.746.inp,56.424961531388355 +172,13,20,-0.6000000000000001,3.8166666666666664,1.6083333333333332,2.208333333333333,1.6083333365308516,2.208333333333333,-484.5385205255757,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0172_s_-0.600_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0172_s_-0.600_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0172_s_-0.600_sig_3.817.inp,59.77653244247787 +173,13,21,-0.6000000000000001,3.8874999999999993,1.6437499999999996,2.2437499999999995,1.6437500045830833,2.2437499999999995,-484.3945703901677,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0173_s_-0.600_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0173_s_-0.600_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0173_s_-0.600_sig_3.887.inp,63.096100578089356 +174,13,22,-0.6000000000000001,3.958333333333333,1.6791666666666665,2.279166666666667,1.6791666730979653,2.279166666666667,-484.2525728112592,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0174_s_-0.600_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0174_s_-0.600_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0174_s_-0.600_sig_3.958.inp,66.37064170264406 +175,13,23,-0.6000000000000001,4.029166666666666,1.714583333333333,2.314583333333333,1.7145833419789667,2.3145833333333337,-484.1129989280774,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0175_s_-0.600_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0175_s_-0.600_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0175_s_-0.600_sig_4.029.inp,69.5892910902307 +176,13,24,-0.6000000000000001,4.1,1.7499999999999998,2.3499999999999996,1.7500000109963003,2.3499999999999996,-483.9762419175798,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0176_s_-0.600_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0176_s_-0.600_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0176_s_-0.600_sig_4.100.inp,72.74298186712855 +177,14,0,-0.4800000000000002,2.4,0.9599999999999999,1.44,0.9600000040936412,1.4399999999999997,-485.2361184104745,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0177_s_-0.480_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0177_s_-0.480_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0177_s_-0.480_sig_2.400.inp,43.68954715679579 +178,14,1,-0.4800000000000002,2.470833333333333,0.9954166666666665,1.4754166666666668,0.9954166688858742,1.4754166666666668,-485.50772391350006,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0178_s_-0.480_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0178_s_-0.480_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0178_s_-0.480_sig_2.471.inp,37.426177061692385 +179,14,2,-0.4800000000000002,2.5416666666666665,1.0308333333333333,1.5108333333333333,1.0308333339618145,1.5108333333333335,-485.69541075236344,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0179_s_-0.480_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0179_s_-0.480_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0179_s_-0.480_sig_2.542.inp,33.09801684149703 +180,14,3,-0.4800000000000002,2.6125,1.0662499999999997,1.5462500000000001,1.0662500018732575,1.5462500000000001,-485.8150733501319,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0180_s_-0.480_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0180_s_-0.480_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0180_s_-0.480_sig_2.612.inp,30.33853248637021 +181,14,4,-0.4800000000000002,2.683333333333333,1.1016666666666666,1.5816666666666666,1.101666668393162,1.5816666666666668,-485.8773954725911,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0181_s_-0.480_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0181_s_-0.480_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0181_s_-0.480_sig_2.683.inp,28.901350567278037 +182,14,5,-0.4800000000000002,2.7541666666666664,1.137083333333333,1.6170833333333334,1.1370833335051977,1.6170833333333334,-485.89771338916614,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0182_s_-0.480_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0182_s_-0.480_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0182_s_-0.480_sig_2.754.inp,28.43280839985766 +183,14,6,-0.4800000000000002,2.8249999999999997,1.1724999999999999,1.6524999999999999,1.172500000030501,1.6524999999999999,-485.88294725565305,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0183_s_-0.480_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0183_s_-0.480_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0183_s_-0.480_sig_2.825.inp,28.77332344110665 +184,14,7,-0.4800000000000002,2.895833333333333,1.2079166666666663,1.6879166666666667,1.207916666667126,1.687916666666667,-485.8395077806243,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0184_s_-0.480_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0184_s_-0.480_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0184_s_-0.480_sig_2.896.inp,29.77506127709084 +185,14,8,-0.4800000000000002,2.9666666666666663,1.2433333333333332,1.7233333333333332,1.2433333333324517,1.723333333333333,-485.7732770743736,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0185_s_-0.480_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0185_s_-0.480_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0185_s_-0.480_sig_2.967.inp,31.302377256653394 +186,14,9,-0.4800000000000002,3.0374999999999996,1.2787499999999996,1.75875,1.2787500000004608,1.75875,-485.6889293640043,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0186_s_-0.480_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0186_s_-0.480_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0186_s_-0.480_sig_3.037.inp,33.247481169616805 +187,14,10,-0.4800000000000002,3.108333333333333,1.3141666666666665,1.7941666666666665,1.3141666667032887,1.7941666666666665,-485.5903473370859,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0187_s_-0.480_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0187_s_-0.480_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0187_s_-0.480_sig_3.108.inp,35.520836136424 +188,14,11,-0.4800000000000002,3.1791666666666663,1.349583333333333,1.8295833333333333,1.3495833336932201,1.8295833333333333,-485.4807648762409,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0188_s_-0.480_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0188_s_-0.480_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0188_s_-0.480_sig_3.179.inp,38.04786707121231 +189,14,12,-0.4800000000000002,3.25,1.3849999999999998,1.8650000000000002,1.3850000016690902,1.8650000000000002,-485.3623864243128,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0189_s_-0.480_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0189_s_-0.480_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0189_s_-0.480_sig_3.250.inp,40.7777383273246 +190,14,13,-0.4800000000000002,3.320833333333333,1.4204166666666662,1.9004166666666666,1.4204166668087677,1.9004166666666669,-485.2365561061369,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0190_s_-0.480_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0190_s_-0.480_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0190_s_-0.480_sig_3.321.inp,43.679453657613436 +191,14,14,-0.4800000000000002,3.3916666666666666,1.455833333333333,1.9358333333333335,1.4558333368972427,1.9358333333333335,-485.1053394429022,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0191_s_-0.480_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0191_s_-0.480_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0191_s_-0.480_sig_3.392.inp,46.70538102406296 +192,14,15,-0.4800000000000002,3.4624999999999995,1.4912499999999995,1.97125,1.4912500003916787,1.9712499999999997,-484.96983058169576,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0192_s_-0.480_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0192_s_-0.480_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0192_s_-0.480_sig_3.462.inp,49.83028880187835 +193,14,16,-0.4800000000000002,3.533333333333333,1.5266666666666664,2.006666666666667,1.5266666676403002,2.006666666666667,-484.831759761398,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0193_s_-0.480_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0193_s_-0.480_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0193_s_-0.480_sig_3.533.inp,53.01427674478045 +194,14,17,-0.4800000000000002,3.604166666666666,1.5620833333333328,2.0420833333333333,1.562083335487379,2.042083333333333,-484.6922883755605,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0194_s_-0.480_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0194_s_-0.480_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0194_s_-0.480_sig_3.604.inp,56.23056248805956 +195,14,18,-0.4800000000000002,3.675,1.5974999999999997,2.0775,1.597499999086185,2.0775,-484.55566005281986,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0195_s_-0.480_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0195_s_-0.480_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0195_s_-0.480_sig_3.675.inp,59.38128565554028 +196,14,19,-0.4800000000000002,3.7458333333333327,1.6329166666666661,2.1129166666666666,1.6329166681498173,2.112916666666667,-484.4174986684947,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0196_s_-0.480_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0196_s_-0.480_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0196_s_-0.480_sig_3.746.inp,62.56736205399504 +197,14,20,-0.4800000000000002,3.8166666666666664,1.668333333333333,2.1483333333333334,1.6683333357333716,2.1483333333333334,-484.2797496647652,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0197_s_-0.480_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0197_s_-0.480_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0197_s_-0.480_sig_3.817.inp,65.74392873242739 +198,14,21,-0.4800000000000002,3.8874999999999993,1.7037499999999994,2.18375,1.7037500036855993,2.1837500000000003,-484.14372563026814,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0198_s_-0.480_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0198_s_-0.480_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0198_s_-0.480_sig_3.887.inp,68.88071668551933 +199,14,22,-0.4800000000000002,3.958333333333333,1.7391666666666663,2.2191666666666667,1.7391666719704606,2.2191666666666667,-484.00991143703646,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0199_s_-0.480_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0199_s_-0.480_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0199_s_-0.480_sig_3.958.inp,71.9665445014187 +200,14,23,-0.4800000000000002,4.029166666666666,1.7745833333333327,2.254583333333333,1.7745833406248808,2.254583333333333,-483.87870701585445,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0200_s_-0.480_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0200_s_-0.480_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0200_s_-0.480_sig_4.029.inp,74.99218955949931 +201,14,24,-0.4800000000000002,4.1,1.8099999999999996,2.29,1.8100000095563824,2.289999999999999,-483.75044553937295,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0201_s_-0.480_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0201_s_-0.480_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0201_s_-0.480_sig_4.100.inp,77.94996871787076 +202,15,0,-0.3600000000000003,2.4,1.0199999999999998,1.3800000000000001,1.0200000047765763,1.3800000000000001,-485.22807109689717,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0202_s_-0.360_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0202_s_-0.360_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0202_s_-0.360_sig_2.400.inp,43.87512256909284 +203,15,1,-0.3600000000000003,2.470833333333333,1.0554166666666664,1.4154166666666668,1.055416674056471,1.4154166666666665,-485.41997061135356,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0203_s_-0.360_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0203_s_-0.360_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0203_s_-0.360_sig_2.471.inp,39.44981576668281 +204,15,2,-0.3600000000000003,2.5416666666666665,1.090833333333333,1.4508333333333334,1.090833338052675,1.4508333333333334,-485.5507928097605,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0204_s_-0.360_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0204_s_-0.360_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0204_s_-0.360_sig_2.542.inp,36.432984972939884 +205,15,3,-0.3600000000000003,2.6125,1.1262499999999998,1.48625,1.1262500026459277,1.48625,-485.62936238246806,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0205_s_-0.360_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0205_s_-0.360_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0205_s_-0.360_sig_2.612.inp,34.62112804589015 +206,15,4,-0.3600000000000003,2.683333333333333,1.1616666666666664,1.5216666666666667,1.1616666661956634,1.521666666666667,-485.6640554103098,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0206_s_-0.360_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0206_s_-0.360_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0206_s_-0.360_sig_2.683.inp,33.82108802213522 +207,15,5,-0.3600000000000003,2.7541666666666664,1.197083333333333,1.5570833333333334,1.1970833332340947,1.5570833333333336,-485.66402198100786,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0207_s_-0.360_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0207_s_-0.360_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0207_s_-0.360_sig_2.754.inp,33.82185891995473 +208,15,6,-0.3600000000000003,2.8249999999999997,1.2324999999999997,1.5925,1.2325000001128465,1.5925,-485.6329438256023,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0208_s_-0.360_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0208_s_-0.360_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0208_s_-0.360_sig_2.825.inp,34.53853802626826 +209,15,7,-0.3600000000000003,2.895833333333333,1.2679166666666664,1.6279166666666667,1.2679166666724777,1.627916666666667,-485.58061900563354,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0209_s_-0.360_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0209_s_-0.360_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0209_s_-0.360_sig_2.896.inp,35.74517673193966 +210,15,8,-0.3600000000000003,2.9666666666666663,1.303333333333333,1.6633333333333333,1.3033333333333343,1.6633333333333333,-485.50927153176013,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0210_s_-0.360_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0210_s_-0.360_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0210_s_-0.360_sig_2.967.inp,37.39048814589054 +211,15,9,-0.3600000000000003,3.0374999999999996,1.3387499999999997,1.69875,1.3387499999994859,1.69875,-485.42281081034474,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0211_s_-0.360_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0211_s_-0.360_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0211_s_-0.360_sig_3.037.inp,39.38431923871362 +212,15,10,-0.3600000000000003,3.108333333333333,1.3741666666666663,1.7341666666666666,1.3741666666905876,1.7341666666666666,-485.32570456121493,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0212_s_-0.360_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0212_s_-0.360_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0212_s_-0.360_sig_3.108.inp,41.62364196992517 +213,15,11,-0.3600000000000003,3.1791666666666663,1.409583333333333,1.7695833333333333,1.4095833335419519,1.769583333333333,-485.21700247879016,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0213_s_-0.360_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0213_s_-0.360_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0213_s_-0.360_sig_3.179.inp,44.13037090122623 +214,15,12,-0.3600000000000003,3.25,1.4449999999999998,1.8050000000000002,1.4450000009342305,1.8050000000000002,-485.0999012373546,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0214_s_-0.360_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0214_s_-0.360_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0214_s_-0.360_sig_3.250.inp,46.83078899120182 +215,15,13,-0.3600000000000003,3.320833333333333,1.4804166666666663,1.8404166666666666,1.480416666736372,1.8404166666666668,-484.97647986558525,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0215_s_-0.360_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0215_s_-0.360_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0215_s_-0.360_sig_3.321.inp,49.67695271183843 +216,15,14,-0.3600000000000003,3.3916666666666666,1.5158333333333331,1.8758333333333335,1.5158333350842212,1.8758333333333335,-484.84905391816187,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0216_s_-0.360_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0216_s_-0.360_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0216_s_-0.360_sig_3.392.inp,52.61546411731852 +217,15,15,-0.3600000000000003,3.4624999999999995,1.5512499999999996,1.91125,1.551250003764583,1.91125,-484.71811254397886,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0217_s_-0.360_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0217_s_-0.360_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0217_s_-0.360_sig_3.462.inp,55.635043169044884 +218,15,16,-0.3600000000000003,3.533333333333333,1.5866666666666664,1.9466666666666668,1.5866666670672673,1.946666666666667,-484.58529785256036,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0218_s_-0.360_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0218_s_-0.360_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0218_s_-0.360_sig_3.533.inp,58.697821931457234 +219,15,17,-0.3600000000000003,3.604166666666666,1.6220833333333329,1.9820833333333332,1.6220833318376222,1.9820833333333334,-484.45311380963574,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0219_s_-0.360_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0219_s_-0.360_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0219_s_-0.360_sig_3.604.inp,61.746057597823665 +220,15,18,-0.3600000000000003,3.675,1.6574999999999998,2.0175,1.6574999970838504,2.0175000000000005,-484.3197808577387,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0220_s_-0.360_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0220_s_-0.360_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0220_s_-0.360_sig_3.675.inp,64.82078772774007 +221,15,19,-0.3600000000000003,3.7458333333333327,1.6929166666666662,2.0529166666666665,1.6929166630288268,2.0529166666666665,-484.1883473671451,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0221_s_-0.360_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0221_s_-0.360_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0221_s_-0.360_sig_3.746.inp,67.85171525059403 +222,15,20,-0.3600000000000003,3.8166666666666664,1.728333333333333,2.0883333333333334,1.7283333351756698,2.0883333333333334,-484.05919738141785,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0222_s_-0.360_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0222_s_-0.360_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0222_s_-0.360_sig_3.817.inp,70.82998391369668 +223,15,21,-0.3600000000000003,3.8874999999999993,1.7637499999999995,2.12375,1.7637500027837199,2.1237500000000002,-483.9303538837831,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0223_s_-0.360_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0223_s_-0.360_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0223_s_-0.360_sig_3.887.inp,73.80118479528605 +224,15,22,-0.3600000000000003,3.958333333333333,1.7991666666666664,2.1591666666666667,1.7991666705726552,2.1591666666666667,-483.8038814560125,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0224_s_-0.360_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0224_s_-0.360_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0224_s_-0.360_sig_3.958.inp,76.71770752081713 +225,15,23,-0.3600000000000003,4.029166666666666,1.8345833333333328,2.194583333333333,1.8345833384306987,2.1945833333333327,-483.6801325588919,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0225_s_-0.360_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0225_s_-0.360_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0225_s_-0.360_sig_4.029.inp,79.57142415355511 +226,15,24,-0.3600000000000003,4.1,1.8699999999999997,2.23,1.8700000062107704,2.23,-483.55938948255067,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0226_s_-0.360_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0226_s_-0.360_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0226_s_-0.360_sig_4.100.inp,82.3558249301301 +227,16,0,-0.2400000000000002,2.4,1.0799999999999998,1.32,1.0800000082955759,1.3200000000000003,-485.1604851842056,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0227_s_-0.240_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0227_s_-0.240_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0227_s_-0.240_sig_2.400.inp,45.433690343630474 +228,16,1,-0.2400000000000002,2.470833333333333,1.1154166666666665,1.3554166666666667,1.1154166698282184,1.355416666666667,-485.30524426842373,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0228_s_-0.240_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0228_s_-0.240_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0228_s_-0.240_sig_2.471.inp,42.09546741005034 +229,16,2,-0.2400000000000002,2.5416666666666665,1.1508333333333332,1.3908333333333334,1.1508333280729357,1.3908333333333334,-485.4029588533061,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0229_s_-0.240_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0229_s_-0.240_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0229_s_-0.240_sig_2.542.inp,39.8421161267007 +230,16,3,-0.2400000000000002,2.6125,1.1862499999999998,1.42625,1.1862499975495964,1.42625,-485.458051518955,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0230_s_-0.240_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0230_s_-0.240_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0230_s_-0.240_sig_2.612.inp,38.57164939962326 +231,16,4,-0.2400000000000002,2.683333333333333,1.2216666666666665,1.4616666666666667,1.2216666667779603,1.461666666666667,-485.4763692939568,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0231_s_-0.240_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0231_s_-0.240_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0231_s_-0.240_sig_2.683.inp,38.149231580849694 +232,16,5,-0.2400000000000002,2.7541666666666664,1.257083333333333,1.4970833333333333,1.257083334419868,1.4970833333333335,-485.4652483154773,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0232_s_-0.240_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0232_s_-0.240_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0232_s_-0.240_sig_2.754.inp,38.4056873715489 +233,16,6,-0.2400000000000002,2.8249999999999997,1.2924999999999998,1.5325,1.2925000001836888,1.5325000000000002,-485.4294732890255,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0233_s_-0.240_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0233_s_-0.240_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0233_s_-0.240_sig_2.825.inp,39.230678869635945 +234,16,7,-0.2400000000000002,2.895833333333333,1.3279166666666664,1.5679166666666666,1.3279166666795743,1.5679166666666668,-485.3731006296586,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0234_s_-0.240_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0234_s_-0.240_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0234_s_-0.240_sig_2.896.inp,40.53066294553611 +235,16,8,-0.2400000000000002,2.9666666666666663,1.363333333333333,1.6033333333333333,1.3633333333333715,1.6033333333333335,-485.30005357262337,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0235_s_-0.240_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0235_s_-0.240_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0235_s_-0.240_sig_2.967.inp,42.21516766828012 +236,16,9,-0.2400000000000002,3.0374999999999996,1.3987499999999997,1.63875,1.3987499999999526,1.6387499999999997,-485.21289681751347,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0236_s_-0.240_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0236_s_-0.240_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0236_s_-0.240_sig_3.037.inp,44.22504967531081 +237,16,10,-0.2400000000000002,3.108333333333333,1.4341666666666664,1.6741666666666666,1.4341666666722805,1.6741666666666666,-485.1143940110142,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0237_s_-0.240_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0237_s_-0.240_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0237_s_-0.240_sig_3.108.inp,46.496577776319526 +238,16,11,-0.2400000000000002,3.1791666666666663,1.469583333333333,1.7095833333333332,1.4695833334173984,1.7095833333333335,-485.0059034351714,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0238_s_-0.240_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0238_s_-0.240_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0238_s_-0.240_sig_3.179.inp,48.99842925121619 +239,16,12,-0.2400000000000002,3.25,1.505,1.745,1.5050000002586923,1.7450000000000003,-484.89089974808826,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0239_s_-0.240_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0239_s_-0.240_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0239_s_-0.240_sig_3.250.inp,51.65047660106394 +240,16,13,-0.2400000000000002,3.320833333333333,1.5404166666666663,1.7804166666666665,1.5404166673864375,1.780416666666666,-484.7699509499505,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0240_s_-0.240_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0240_s_-0.240_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0240_s_-0.240_sig_3.321.inp,54.43962143375694 +241,16,14,-0.2400000000000002,3.3916666666666666,1.5758333333333332,1.8158333333333334,1.5758333338539374,1.815833333333333,-484.6458520752515,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0241_s_-0.240_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0241_s_-0.240_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0241_s_-0.240_sig_3.392.inp,57.301408739120774 +242,16,15,-0.2400000000000002,3.4624999999999995,1.6112499999999996,1.8512499999999998,1.6112499970529501,1.8512499999999998,-484.5201714172703,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0242_s_-0.240_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0242_s_-0.240_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0242_s_-0.240_sig_3.462.inp,60.199672824212975 +243,16,16,-0.2400000000000002,3.533333333333333,1.6466666666666665,1.8866666666666667,1.6466666663703122,1.8866666666666665,-484.39193939084197,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0243_s_-0.240_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0243_s_-0.240_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0243_s_-0.240_sig_3.533.inp,63.15677284839852 +244,16,17,-0.2400000000000002,3.604166666666666,1.682083333333333,1.9220833333333331,1.682083332715124,1.922083333333333,-484.2632790416562,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0244_s_-0.240_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0244_s_-0.240_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0244_s_-0.240_sig_3.604.inp,66.12375022749822 +245,16,18,-0.2400000000000002,3.675,1.7174999999999998,1.9575,1.7174999991243871,1.9574999999999998,-484.13601732060755,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0245_s_-0.240_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0245_s_-0.240_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0245_s_-0.240_sig_3.675.inp,69.05847448377486 +246,16,19,-0.2400000000000002,3.7458333333333327,1.7529166666666662,1.9929166666666664,1.7529166639917604,1.9929166666666662,-484.00974637774976,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0246_s_-0.240_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0246_s_-0.240_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0246_s_-0.240_sig_3.746.inp,71.97035085802312 +247,16,20,-0.2400000000000002,3.8166666666666664,1.788333333333333,2.0283333333333333,1.7883333251240496,2.0283333333333333,-483.8843809335835,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0247_s_-0.240_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0247_s_-0.240_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0247_s_-0.240_sig_3.817.inp,74.8613459417144 +248,16,21,-0.2400000000000002,3.8874999999999993,1.8237499999999995,2.0637499999999998,1.8237499983928822,2.0637499999999993,-483.7611212549769,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0248_s_-0.240_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0248_s_-0.240_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0248_s_-0.240_sig_3.887.inp,77.70378093038941 +249,16,22,-0.2400000000000002,3.958333333333333,1.8591666666666664,2.0991666666666666,1.859166663794515,2.099166666666667,-483.64035412192334,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0249_s_-0.240_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0249_s_-0.240_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0249_s_-0.240_sig_3.958.inp,80.48873646778826 +250,16,23,-0.2400000000000002,4.029166666666666,1.8945833333333328,2.134583333333333,1.8945833219747237,2.134583333333333,-483.52323419863774,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0250_s_-0.240_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0250_s_-0.240_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0250_s_-0.240_sig_4.029.inp,83.18958537134958 +251,16,24,-0.2400000000000002,4.1,1.9299999999999997,2.17,1.9299999929161724,2.17,-483.4083980956916,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0251_s_-0.240_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0251_s_-0.240_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0251_s_-0.240_sig_4.100.inp,85.83776814017693 +252,17,0,-0.1200000000000001,2.4,1.14,1.26,1.1400000137188842,1.2599999999999998,-485.10791019748586,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0252_s_-0.120_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0252_s_-0.120_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0252_s_-0.120_sig_2.400.inp,46.64609803015569 +253,17,1,-0.1200000000000001,2.470833333333333,1.1754166666666666,1.2954166666666667,1.1754166726049817,1.2954166666666669,-485.22141097929085,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0253_s_-0.120_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0253_s_-0.120_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0253_s_-0.120_sig_2.471.inp,44.02870849051411 +254,17,2,-0.1200000000000001,2.5416666666666665,1.2108333333333332,1.3308333333333333,1.210833334360905,1.330833333333333,-485.29827163175923,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0254_s_-0.120_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0254_s_-0.120_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0254_s_-0.120_sig_2.542.inp,42.25626019032158 +255,17,3,-0.1200000000000001,2.6125,1.2462499999999999,1.36625,1.2462500039278388,1.36625,-485.33905773638986,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0255_s_-0.120_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0255_s_-0.120_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0255_s_-0.120_sig_2.612.inp,41.315710513700424 +256,17,4,-0.1200000000000001,2.683333333333333,1.2816666666666665,1.4016666666666666,1.2816666681014894,1.4016666666666666,-485.3504016641906,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0256_s_-0.120_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0256_s_-0.120_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0256_s_-0.120_sig_2.683.inp,41.05411339082673 +257,17,5,-0.1200000000000001,2.7541666666666664,1.3170833333333332,1.4370833333333333,1.317083333929551,1.4370833333333337,-485.33364042985187,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0257_s_-0.120_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0257_s_-0.120_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0257_s_-0.120_sig_2.754.inp,41.44063653835052 +258,17,6,-0.1200000000000001,2.8249999999999997,1.3524999999999998,1.4725,1.352500000108779,1.4725,-485.29395074633567,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0258_s_-0.120_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0258_s_-0.120_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0258_s_-0.120_sig_2.825.inp,42.35590214987272 +259,17,7,-0.1200000000000001,2.895833333333333,1.3879166666666665,1.5079166666666666,1.3879166666732503,1.5079166666666668,-485.23524180927853,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0259_s_-0.120_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0259_s_-0.120_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0259_s_-0.120_sig_2.896.inp,43.70976205544444 +260,17,8,-0.1200000000000001,2.9666666666666663,1.4233333333333331,1.5433333333333332,1.4233333333333713,1.5433333333333332,-485.1597996920784,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0260_s_-0.120_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0260_s_-0.120_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0260_s_-0.120_sig_2.967.inp,45.449498163582064 +261,17,9,-0.1200000000000001,3.0374999999999996,1.4587499999999998,1.5787499999999999,1.458749999987676,1.5787499999999997,-485.07045386357106,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0261_s_-0.120_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0261_s_-0.120_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0261_s_-0.120_sig_3.037.inp,47.50986138951629 +262,17,10,-0.1200000000000001,3.108333333333333,1.4941666666666664,1.6141666666666665,1.4941666665093276,1.6141666666666665,-484.97149020797644,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0262_s_-0.120_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0262_s_-0.120_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0262_s_-0.120_sig_3.108.inp,49.792016920419066 +263,17,11,-0.1200000000000001,3.1791666666666663,1.529583333333333,1.6495833333333332,1.5295833336210136,1.6495833333333327,-484.8630796655796,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0263_s_-0.120_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0263_s_-0.120_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0263_s_-0.120_sig_3.179.inp,52.29202278067696 +264,17,12,-0.1200000000000001,3.25,1.565,1.685,1.565000000044108,1.6850000000000003,-484.748838014102,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0264_s_-0.120_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0264_s_-0.120_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0264_s_-0.120_sig_3.250.inp,54.92649717648081 +265,17,13,-0.1200000000000001,3.320833333333333,1.6004166666666664,1.7204166666666665,1.6004166668588664,1.7204166666666665,-484.6292473339745,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0265_s_-0.120_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0265_s_-0.120_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0265_s_-0.120_sig_3.321.inp,57.68432307183119 +266,17,14,-0.1200000000000001,3.3916666666666666,1.6358333333333333,1.7558333333333334,1.6358333331422439,1.7558333333333334,-484.5078949275509,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0266_s_-0.120_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0266_s_-0.120_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0266_s_-0.120_sig_3.392.inp,60.48277533032854 +267,17,15,-0.1200000000000001,3.4624999999999995,1.6712499999999997,1.7912499999999998,1.6712499996353096,1.79125,-484.3831051930675,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0267_s_-0.120_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0267_s_-0.120_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0267_s_-0.120_sig_3.462.inp,63.36049423673049 +268,17,16,-0.1200000000000001,3.533333333333333,1.7066666666666666,1.8266666666666667,1.7066666660277572,1.8266666666666667,-484.25728352722837,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0268_s_-0.120_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0268_s_-0.120_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0268_s_-0.120_sig_3.533.inp,66.26201003944453 +269,17,17,-0.1200000000000001,3.604166666666666,1.742083333333333,1.862083333333333,1.742083332395586,1.862083333333333,-484.13133534063667,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0269_s_-0.120_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0269_s_-0.120_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0269_s_-0.120_sig_3.604.inp,69.16644347928059 +270,17,18,-0.1200000000000001,3.675,1.7774999999999999,1.8975,1.7774999988553164,1.8974999999999997,-484.0060235995959,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0270_s_-0.120_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0270_s_-0.120_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0270_s_-0.120_sig_3.675.inp,72.05620013979365 +271,17,19,-0.1200000000000001,3.7458333333333327,1.8129166666666663,1.9329166666666664,1.812916664099042,1.9329166666666664,-483.88306199220693,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0271_s_-0.120_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0271_s_-0.120_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0271_s_-0.120_sig_3.746.inp,74.89176144465185 +272,17,20,-0.1200000000000001,3.8166666666666664,1.8483333333333332,1.9683333333333333,1.8483333293590005,1.968333333333333,-483.7609900950012,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0272_s_-0.120_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0272_s_-0.120_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0272_s_-0.120_sig_3.817.inp,77.70680555051047 +273,17,21,-0.1200000000000001,3.8874999999999993,1.8837499999999996,2.0037499999999997,1.883749995779692,2.00375,-483.6420497499172,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0273_s_-0.120_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0273_s_-0.120_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0273_s_-0.120_sig_3.887.inp,80.4496343673123 +274,17,22,-0.1200000000000001,3.958333333333333,1.9191666666666665,2.0391666666666666,1.9191666613562082,2.039166666666666,-483.52495191948657,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0274_s_-0.120_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0274_s_-0.120_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0274_s_-0.120_sig_3.958.inp,83.14997379766476 +275,17,23,-0.1200000000000001,4.029166666666666,1.954583333333333,2.074583333333333,1.9545833266893216,2.0745833333333326,-483.41076160177124,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0275_s_-0.120_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0275_s_-0.120_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0275_s_-0.120_sig_4.029.inp,85.78326440908953 +276,17,24,-0.1200000000000001,4.1,1.9899999999999998,2.11,1.9899999912238027,2.1100000000000008,-483.2997040743461,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0276_s_-0.120_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0276_s_-0.120_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0276_s_-0.120_sig_4.100.inp,88.34431117862167 +277,18,0,0.0,2.4,1.2,1.2,1.2000000026929891,1.2,-485.10098281581463,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0277_s_+0.000_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0277_s_+0.000_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0277_s_+0.000_sig_2.400.inp,46.80584720575646 +278,18,1,0.0,2.470833333333333,1.2354166666666666,1.2354166666666666,1.235416655600966,1.2354166666666666,-485.1958333736525,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0278_s_+0.000_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0278_s_+0.000_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0278_s_+0.000_sig_2.471.inp,44.61854193819896 +279,18,2,0.0,2.5416666666666665,1.2708333333333333,1.2708333333333333,1.2708333397838094,1.2708333333333337,-485.2615350584256,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0279_s_+0.000_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0279_s_+0.000_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0279_s_+0.000_sig_2.542.inp,43.103425480610014 +280,18,3,0.0,2.6125,1.30625,1.30625,1.3062500007604947,1.3062499999999997,-485.29622119692647,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0280_s_+0.000_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0280_s_+0.000_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0280_s_+0.000_sig_2.612.inp,42.30354432878878 +281,18,4,0.0,2.683333333333333,1.3416666666666666,1.3416666666666666,1.3416666672010817,1.3416666666666666,-485.3012786833537,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0281_s_+0.000_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0281_s_+0.000_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0281_s_+0.000_sig_2.683.inp,42.18691595089563 +282,18,5,0.0,2.7541666666666664,1.3770833333333332,1.3770833333333332,1.3770833334824313,1.3770833333333337,-485.27985429985597,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0282_s_+0.000_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0282_s_+0.000_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0282_s_+0.000_sig_2.754.inp,42.68097384519788 +283,18,6,0.0,2.8249999999999997,1.4124999999999999,1.4124999999999999,1.4125000001225476,1.4125,-485.2370870701592,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0283_s_+0.000_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0283_s_+0.000_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0283_s_+0.000_sig_2.825.inp,43.66720933950597 +284,18,7,0.0,2.895833333333333,1.4479166666666665,1.4479166666666665,1.447916666676218,1.4479166666666663,-485.17435499164384,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0284_s_+0.000_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0284_s_+0.000_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0284_s_+0.000_sig_2.896.inp,45.113845067426965 +285,18,8,0.0,2.9666666666666663,1.4833333333333332,1.4833333333333332,1.4833333333305532,1.483333333333333,-485.0973592252872,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0285_s_+0.000_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0285_s_+0.000_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0285_s_+0.000_sig_2.967.inp,46.88940916710652 +286,18,9,0.0,3.0374999999999996,1.5187499999999998,1.5187499999999998,1.5187500000003213,1.5187499999999996,-485.0064465624029,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0286_s_+0.000_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0286_s_+0.000_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0286_s_+0.000_sig_3.037.inp,48.98590444291166 +287,18,10,0.0,3.108333333333333,1.5541666666666665,1.5541666666666665,1.5541666667296512,1.5541666666666667,-484.9046543910529,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0287_s_+0.000_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0287_s_+0.000_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0287_s_+0.000_sig_3.108.inp,51.33328708003544 +288,18,11,0.0,3.1791666666666663,1.5895833333333331,1.5895833333333331,1.5895833338413476,1.5895833333333331,-484.7952699473198,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0288_s_+0.000_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0288_s_+0.000_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0288_s_+0.000_sig_3.179.inp,53.85575163290826 +289,18,12,0.0,3.25,1.625,1.625,1.6250000000212823,1.6250000000000002,-484.6793676925495,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0289_s_+0.000_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0289_s_+0.000_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0289_s_+0.000_sig_3.250.inp,56.528520440597774 +290,18,13,0.0,3.320833333333333,1.6604166666666664,1.6604166666666664,1.66041666675591,1.6604166666666667,-484.5589991999856,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0290_s_+0.000_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0290_s_+0.000_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0290_s_+0.000_sig_3.321.inp,59.304283112263604 +291,18,14,0.0,3.3916666666666666,1.6958333333333333,1.6958333333333333,1.6958333346732002,1.695833333333333,-484.43635299845886,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0291_s_+0.000_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0291_s_+0.000_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0291_s_+0.000_sig_3.392.inp,62.132570987005856 +292,18,15,0.0,3.4624999999999995,1.7312499999999997,1.7312499999999997,1.7312500010931116,1.7312499999999995,-484.3112913938917,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0292_s_+0.000_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0292_s_+0.000_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0292_s_+0.000_sig_3.462.inp,65.01655936487748 +293,18,16,0.0,3.533333333333333,1.7666666666666666,1.7666666666666666,1.7666666654691343,1.7666666666666664,-484.18548543488566,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0293_s_+0.000_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0293_s_+0.000_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0293_s_+0.000_sig_3.533.inp,67.91771295950808 +294,18,17,0.0,3.604166666666666,1.802083333333333,1.802083333333333,1.8020833329077315,1.802083333333333,-484.05981534816317,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0294_s_+0.000_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0294_s_+0.000_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0294_s_+0.000_sig_3.604.inp,70.81573326564532 +295,18,18,0.0,3.675,1.8375,1.8375,1.8375000012308613,1.8374999999999997,-483.9359844829627,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0295_s_+0.000_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0295_s_+0.000_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0295_s_+0.000_sig_3.675.inp,73.67134012672761 +296,18,19,0.0,3.7458333333333327,1.8729166666666663,1.8729166666666663,1.8729166698779967,1.8729166666666661,-483.81282873050276,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0296_s_+0.000_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0296_s_+0.000_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0296_s_+0.000_sig_3.746.inp,76.51137852213826 +297,18,20,0.0,3.8166666666666664,1.9083333333333332,1.9083333333333332,1.9083333403855818,1.9083333333333332,-483.69169426243656,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0297_s_+0.000_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0297_s_+0.000_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0297_s_+0.000_sig_3.817.inp,79.30480500400407 +298,18,21,0.0,3.8874999999999993,1.9437499999999996,1.9437499999999996,1.9437500014895757,1.9437499999999996,-483.5729995552725,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0298_s_+0.000_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0298_s_+0.000_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0298_s_+0.000_sig_3.887.inp,82.04196927724996 +299,18,22,0.0,3.958333333333333,1.9791666666666665,1.9791666666666665,1.979166664651455,1.9791666666666665,-483.4580559195922,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0299_s_+0.000_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0299_s_+0.000_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0299_s_+0.000_sig_3.958.inp,84.69263180920363 +300,18,23,0.0,4.029166666666666,2.014583333333333,2.014583333333333,2.0145833294172646,2.014583333333333,-483.3453046958617,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0300_s_+0.000_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0300_s_+0.000_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0300_s_+0.000_sig_4.029.inp,87.29273613342734 +301,18,24,0.0,4.1,2.05,2.05,2.0499999925330905,2.0500000000000003,-483.23581560612183,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0301_s_+0.000_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0301_s_+0.000_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0301_s_+0.000_sig_4.100.inp,89.81761387993014 +302,19,0,0.11999999999999966,2.4,1.2599999999999998,1.1400000000000001,1.259999988392495,1.1400000000000001,-485.14876882284443,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0302_s_+0.120_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0302_s_+0.120_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0302_s_+0.120_sig_2.400.inp,45.70387598624597 +303,19,1,0.11999999999999966,2.470833333333333,1.2954166666666664,1.1754166666666668,1.2954166643165834,1.175416666666667,-485.2396772699895,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0303_s_+0.120_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0303_s_+0.120_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0303_s_+0.120_sig_2.471.inp,43.60747792767236 +304,19,2,0.11999999999999966,2.5416666666666665,1.330833333333333,1.2108333333333334,1.330833334503752,1.2108333333333334,-485.3007153955854,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0304_s_+0.120_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0304_s_+0.120_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0304_s_+0.120_sig_2.542.inp,42.19990567210318 +305,19,3,0.11999999999999966,2.6125,1.3662499999999997,1.24625,1.3662500041636478,1.2462499999999999,-485.3312826496698,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0305_s_+0.120_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0305_s_+0.120_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0305_s_+0.120_sig_2.612.inp,41.495008227137255 +306,19,4,0.11999999999999966,2.683333333333333,1.4016666666666664,1.2816666666666667,1.4016666674201748,1.2816666666666665,-485.3319664834818,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0306_s_+0.120_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0306_s_+0.120_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0306_s_+0.120_sig_2.683.inp,41.47923864883221 +307,19,5,0.11999999999999966,2.7541666666666664,1.437083333333333,1.3170833333333334,1.4370833346900798,1.3170833333333332,-485.30683957276614,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0307_s_+0.120_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0307_s_+0.120_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0307_s_+0.120_sig_2.754.inp,42.05867882734681 +308,19,6,0.11999999999999966,2.8249999999999997,1.4724999999999997,1.3525,1.4724999999688928,1.3525,-485.26186968104275,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0308_s_+0.120_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0308_s_+0.120_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0308_s_+0.120_sig_2.825.inp,43.09570890171081 +309,19,7,0.11999999999999966,2.895833333333333,1.5079166666666663,1.3879166666666667,1.5079166666634856,1.3879166666666667,-485.19630147308914,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0309_s_+0.120_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0309_s_+0.120_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0309_s_+0.120_sig_2.896.inp,44.607747311505285 +310,19,8,0.11999999999999966,2.9666666666666663,1.543333333333333,1.4233333333333333,1.543333333299559,1.4233333333333333,-485.11391403041563,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0310_s_+0.120_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0310_s_+0.120_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0310_s_+0.120_sig_2.967.inp,46.50764638904612 +311,19,9,0.11999999999999966,3.0374999999999996,1.5787499999999997,1.45875,1.5787500000000385,1.4587499999999995,-485.01868699730954,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0311_s_+0.120_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0311_s_+0.120_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0311_s_+0.120_sig_3.037.inp,48.703633380318244 +312,19,10,0.11999999999999966,3.108333333333333,1.6141666666666663,1.4941666666666666,1.6141666666712164,1.4941666666666669,-484.91327446948276,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0312_s_+0.120_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0312_s_+0.120_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0312_s_+0.120_sig_3.108.inp,51.13450339983104 +313,19,11,0.11999999999999966,3.1791666666666663,1.649583333333333,1.5295833333333333,1.6495833332981238,1.5295833333333333,-484.8005806444068,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0313_s_+0.120_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0313_s_+0.120_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0313_s_+0.120_sig_3.179.inp,53.73328407997462 +314,19,12,0.11999999999999966,3.25,1.6849999999999998,1.5650000000000002,1.6849999999310128,1.5650000000000004,-484.6813911742382,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0314_s_+0.120_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0314_s_+0.120_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0314_s_+0.120_sig_3.250.inp,56.481857856240005 +315,19,13,0.11999999999999966,3.320833333333333,1.7204166666666663,1.6004166666666666,1.720416666361098,1.6004166666666662,-484.55791761187686,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0315_s_+0.120_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0315_s_+0.120_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0315_s_+0.120_sig_3.321.inp,59.32922512021227 +316,19,14,0.11999999999999966,3.3916666666666666,1.7558333333333331,1.6358333333333335,1.7558333330206377,1.6358333333333337,-484.4332605581616,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0316_s_+0.120_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0316_s_+0.120_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0316_s_+0.120_sig_3.392.inp,62.203884336194704 +317,19,15,0.11999999999999966,3.4624999999999995,1.7912499999999996,1.67125,1.791249999368309,1.6712499999999995,-484.30560748345863,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0317_s_+0.120_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0317_s_+0.120_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0317_s_+0.120_sig_3.462.inp,65.1476334198323 +318,19,16,0.11999999999999966,3.533333333333333,1.8266666666666664,1.7066666666666668,1.82666666554263,1.706666666666667,-484.17742700398657,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0318_s_+0.120_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0318_s_+0.120_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0318_s_+0.120_sig_3.533.inp,68.10354474327026 +319,19,17,0.11999999999999966,3.604166666666666,1.8620833333333329,1.7420833333333332,1.8620833315107197,1.742083333333333,-484.0496104090256,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0319_s_+0.120_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0319_s_+0.120_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0319_s_+0.120_sig_3.604.inp,71.05106469267669 +320,19,18,0.11999999999999966,3.675,1.8974999999999997,1.7775,1.8974999972124864,1.7775,-483.9229048882228,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0320_s_+0.120_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0320_s_+0.120_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0320_s_+0.120_sig_3.675.inp,73.97296266985514 +321,19,19,0.11999999999999966,3.7458333333333327,1.9329166666666662,1.8129166666666665,1.9329166625622811,1.8129166666666663,-483.7979317972891,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0321_s_+0.120_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0321_s_+0.120_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0321_s_+0.120_sig_3.746.inp,76.8549098753687 +322,19,20,0.11999999999999966,3.8166666666666664,1.968333333333333,1.8483333333333334,1.968333327529286,1.8483333333333332,-483.67520265335264,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0322_s_+0.120_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0322_s_+0.120_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0322_s_+0.120_sig_3.817.inp,79.68511044702966 +323,19,21,0.11999999999999966,3.8874999999999993,2.0037499999999993,1.8837499999999998,2.003749994673831,1.8837499999999998,-483.556096731396,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0323_s_+0.120_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0323_s_+0.120_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0323_s_+0.120_sig_3.887.inp,82.431757556248 +324,19,22,0.11999999999999966,3.958333333333333,2.0391666666666666,1.9191666666666667,2.0391666588066513,1.9191666666666667,-483.4391322685078,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0324_s_+0.120_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0324_s_+0.120_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0324_s_+0.120_sig_3.958.inp,85.12902145879372 +325,19,23,0.11999999999999966,4.029166666666666,2.074583333333333,1.9545833333333331,2.074583321888406,1.9545833333333331,-483.32543218175584,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0325_s_+0.120_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0325_s_+0.120_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0325_s_+0.120_sig_4.029.inp,87.75100707852525 +326,19,24,0.11999999999999966,4.1,2.1099999999999994,1.99,2.10999999776956,1.9900000000000002,-483.2151986089354,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0326_s_+0.120_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0326_s_+0.120_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0326_s_+0.120_sig_4.100.inp,90.2930530083347 +327,20,0,0.23999999999999977,2.4,1.3199999999999998,1.08,1.3200000097920197,1.0799999999999998,-485.24128854540066,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0327_s_+0.240_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0327_s_+0.240_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0327_s_+0.240_sig_2.400.inp,43.57032104346773 +328,20,1,0.23999999999999977,2.470833333333333,1.3554166666666665,1.1154166666666667,1.355416655002306,1.1154166666666665,-485.3412972305667,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0328_s_+0.240_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0328_s_+0.240_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0328_s_+0.240_sig_2.471.inp,41.264066564299554 +329,20,2,0.23999999999999977,2.5416666666666665,1.3908333333333331,1.1508333333333334,1.3908333280604381,1.1508333333333336,-485.4057647334607,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0329_s_+0.240_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0329_s_+0.240_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0329_s_+0.240_sig_2.542.inp,39.77741100970074 +330,20,3,0.23999999999999977,2.6125,1.4262499999999998,1.18625,1.4262500043246689,1.18625,-485.43594219676845,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0330_s_+0.240_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0330_s_+0.240_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0330_s_+0.240_sig_2.612.inp,39.08150235128936 +331,20,4,0.23999999999999977,2.683333333333333,1.4616666666666664,1.2216666666666667,1.4616666672332648,1.2216666666666667,-485.43560727697576,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0331_s_+0.240_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0331_s_+0.240_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0331_s_+0.240_sig_2.683.inp,39.08922578321706 +332,20,5,0.23999999999999977,2.7541666666666664,1.497083333333333,1.2570833333333333,1.4970833336732643,1.2570833333333333,-485.4080272906563,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0332_s_+0.240_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0332_s_+0.240_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0332_s_+0.240_sig_2.754.inp,39.72523521458807 +333,20,6,0.23999999999999977,2.8249999999999997,1.5324999999999998,1.2925,1.5325000007896485,1.2924999999999998,-485.3597394192858,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0333_s_+0.240_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0333_s_+0.240_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0333_s_+0.240_sig_2.825.inp,40.83877969777859 +334,20,7,0.23999999999999977,2.895833333333333,1.5679166666666664,1.3279166666666666,1.5679166668656954,1.3279166666666666,-485.29065842017246,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0334_s_+0.240_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0334_s_+0.240_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0334_s_+0.240_sig_2.896.inp,42.43182497545701 +335,20,8,0.23999999999999977,2.9666666666666663,1.603333333333333,1.3633333333333333,1.6033333333442452,1.3633333333333333,-485.2042531176753,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0335_s_+0.240_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0335_s_+0.240_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0335_s_+0.240_sig_2.967.inp,44.42437807799153 +336,20,9,0.23999999999999977,3.0374999999999996,1.6387499999999997,1.39875,1.6387499999999775,1.39875,-485.104663136057,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0336_s_+0.240_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0336_s_+0.240_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0336_s_+0.240_sig_3.037.inp,46.72097702643478 +337,20,10,0.23999999999999977,3.108333333333333,1.6741666666666664,1.4341666666666666,1.674166666666259,1.4341666666666668,-484.9938516653427,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0337_s_+0.240_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0337_s_+0.240_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0337_s_+0.240_sig_3.108.inp,49.27634959486642 +338,20,11,0.23999999999999977,3.1791666666666663,1.709583333333333,1.4695833333333332,1.7095833337582906,1.4695833333333335,-484.87662896694275,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0338_s_+0.240_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0338_s_+0.240_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0338_s_+0.240_sig_3.179.inp,51.97956854826265 +339,20,12,0.23999999999999977,3.25,1.7449999999999999,1.5050000000000001,1.7450000000186874,1.5050000000000001,-484.7525025394875,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0339_s_+0.240_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0339_s_+0.240_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0339_s_+0.240_sig_3.250.inp,54.84199123511771 +340,20,13,0.23999999999999977,3.320833333333333,1.7804166666666663,1.5404166666666665,1.780416666736306,1.5404166666666665,-484.6240434117389,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0340_s_+0.240_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0340_s_+0.240_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0340_s_+0.240_sig_3.321.inp,57.804328338825016 +341,20,14,0.23999999999999977,3.3916666666666666,1.8158333333333332,1.5758333333333334,1.815833332062464,1.5758333333333334,-484.49507875040206,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0341_s_+0.240_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0341_s_+0.240_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0341_s_+0.240_sig_3.392.inp,60.77832332104868 +342,20,15,0.23999999999999977,3.4624999999999995,1.8512499999999996,1.6112499999999998,1.8512499971219831,1.6112499999999998,-484.3625213504373,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0342_s_+0.240_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0342_s_+0.240_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0342_s_+0.240_sig_3.462.inp,63.83516880309967 +343,20,16,0.23999999999999977,3.533333333333333,1.8866666666666665,1.6466666666666667,1.8866666664070375,1.6466666666666665,-484.229536811427,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0343_s_+0.240_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0343_s_+0.240_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0343_s_+0.240_sig_3.533.inp,66.90186434302686 +344,20,17,0.23999999999999977,3.604166666666666,1.922083333333333,1.6820833333333332,1.9220833288373316,1.6820833333333332,-484.09768965905585,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0344_s_+0.240_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0344_s_+0.240_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0344_s_+0.240_sig_3.604.inp,69.94233113065434 +345,20,18,0.23999999999999977,3.675,1.9574999999999998,1.7175,1.9574999994837932,1.7175,-483.966607000026,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0345_s_+0.240_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0345_s_+0.240_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0345_s_+0.240_sig_3.675.inp,72.96516828751767 +346,20,19,0.23999999999999977,3.7458333333333327,1.9929166666666662,1.7529166666666665,1.9929166657325388,1.7529166666666665,-483.8374745276328,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0346_s_+0.240_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0346_s_+0.240_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0346_s_+0.240_sig_3.746.inp,75.94303308364437 +347,20,20,0.23999999999999977,3.8166666666666664,2.0283333333333333,1.7883333333333333,2.02833333176764,1.7883333333333333,-483.7108270868701,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0347_s_+0.240_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0347_s_+0.240_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0347_s_+0.240_sig_3.817.inp,78.86359170362178 +348,20,21,0.23999999999999977,3.8874999999999993,2.0637499999999998,1.8237499999999998,2.0637499975401705,1.8237499999999995,-483.5870957479766,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0348_s_+0.240_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0348_s_+0.240_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0348_s_+0.240_sig_3.887.inp,81.71690343412692 +349,20,22,0.23999999999999977,3.958333333333333,2.099166666666666,1.8591666666666666,2.0991666629821952,1.8591666666666669,-483.4666233851426,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0349_s_+0.240_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0349_s_+0.240_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0349_s_+0.240_sig_3.958.inp,84.49506141051316 +350,20,23,0.23999999999999977,4.029166666666666,2.1345833333333326,1.894583333333333,2.134583328007596,1.8945833333333328,-483.349675744475,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0350_s_+0.240_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0350_s_+0.240_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0350_s_+0.240_sig_4.029.inp,87.19193738353574 +351,20,24,0.23999999999999977,4.1,2.17,1.93,2.1699999925540365,1.93,-483.23645296217285,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0351_s_+0.240_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0351_s_+0.240_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0351_s_+0.240_sig_4.100.inp,89.80291610398157 +352,21,0,0.3599999999999999,2.4,1.38,1.02,1.3800000064143478,1.02,-485.34854898858725,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0352_s_+0.360_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0352_s_+0.360_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0352_s_+0.360_sig_2.400.inp,41.09683709428876 +353,21,1,0.3599999999999999,2.470833333333333,1.4154166666666665,1.0554166666666667,1.4154166626857667,1.0554166666666664,-485.4742968573138,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0353_s_+0.360_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0353_s_+0.360_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0353_s_+0.360_sig_2.471.inp,38.197023092984736 +354,21,2,0.3599999999999999,2.5416666666666665,1.4508333333333332,1.0908333333333333,1.4508333387954395,1.0908333333333335,-485.5561519760095,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0354_s_+0.360_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0354_s_+0.360_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0354_s_+0.360_sig_2.542.inp,36.309399694861995 +355,21,3,0.3599999999999999,2.6125,1.4862499999999998,1.12625,1.4862500013054898,1.1262500000000002,-485.5940245297059,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0355_s_+0.360_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0355_s_+0.360_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0355_s_+0.360_sig_2.612.inp,35.43603808176969 +356,21,4,0.3599999999999999,2.683333333333333,1.5216666666666665,1.1616666666666666,1.5216666683032698,1.1616666666666666,-485.59681591038463,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0356_s_+0.360_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0356_s_+0.360_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0356_s_+0.360_sig_2.683.inp,35.371667330542465 +357,21,5,0.3599999999999999,2.7541666666666664,1.5570833333333332,1.1970833333333333,1.5570833348994941,1.1970833333333335,-485.5706524054227,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0357_s_+0.360_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0357_s_+0.360_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0357_s_+0.360_sig_2.754.inp,35.97501193415352 +358,21,6,0.3599999999999999,2.8249999999999997,1.5924999999999998,1.2325,1.5925000000710425,1.2325,-485.51914785596546,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0358_s_+0.360_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0358_s_+0.360_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0358_s_+0.360_sig_2.825.inp,37.16273475728803 +359,21,7,0.3599999999999999,2.895833333333333,1.6279166666666665,1.2679166666666666,1.6279166668580143,1.2679166666666666,-485.4475223692817,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0359_s_+0.360_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0359_s_+0.360_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0359_s_+0.360_sig_2.896.inp,38.81445729731279 +360,21,8,0.3599999999999999,2.9666666666666663,1.663333333333333,1.3033333333333332,1.6633333333385434,1.3033333333333332,-485.3585881571085,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0360_s_+0.360_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0360_s_+0.360_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0360_s_+0.360_sig_2.967.inp,40.86532842750834 +361,21,9,0.3599999999999999,3.0374999999999996,1.6987499999999998,1.3387499999999999,1.6987500000003577,1.3387499999999999,-485.255161373638,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0361_s_+0.360_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0361_s_+0.360_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0361_s_+0.360_sig_3.037.inp,43.250406106000874 +362,21,10,0.3599999999999999,3.108333333333333,1.7341666666666664,1.3741666666666665,1.7341666667644309,1.3741666666666668,-485.1404430753212,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0362_s_+0.360_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0362_s_+0.360_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0362_s_+0.360_sig_3.108.inp,45.89587223623229 +363,21,11,0.3599999999999999,3.1791666666666663,1.769583333333333,1.4095833333333332,1.7695833333391098,1.4095833333333332,-485.017030493439,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0363_s_+0.360_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0363_s_+0.360_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0363_s_+0.360_sig_3.179.inp,48.74183325730765 +364,21,12,0.3599999999999999,3.25,1.805,1.445,1.8050000000476962,1.445,-484.88707223853135,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0364_s_+0.360_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0364_s_+0.360_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0364_s_+0.360_sig_3.250.inp,51.73874104574729 +365,21,13,0.3599999999999999,3.320833333333333,1.8404166666666664,1.4804166666666665,1.8404166668766135,1.480416666666666,-484.7524189698032,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0365_s_+0.360_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0365_s_+0.360_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0365_s_+0.360_sig_3.321.inp,54.84391839732803 +366,21,14,0.3599999999999999,3.3916666666666666,1.8758333333333332,1.5158333333333334,1.8758333325447687,1.5158333333333334,-484.6182111520948,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0366_s_+0.360_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0366_s_+0.360_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0366_s_+0.360_sig_3.392.inp,57.938823406984696 +367,21,15,0.3599999999999999,3.4624999999999995,1.9112499999999997,1.5512499999999998,1.9112499981188669,1.55125,-484.4791480252075,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0367_s_+0.360_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0367_s_+0.360_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0367_s_+0.360_sig_3.462.inp,61.145694477617134 +368,21,16,0.3599999999999999,3.533333333333333,1.9466666666666665,1.5866666666666667,1.9466666626602602,1.586666666666667,-484.33959080237906,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0368_s_+0.360_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0368_s_+0.360_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0368_s_+0.360_sig_3.533.inp,64.36395966842613 +369,21,17,0.3599999999999999,3.604166666666666,1.982083333333333,1.622083333333333,1.9820833328719003,1.622083333333333,-484.2005561845248,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0369_s_+0.360_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0369_s_+0.360_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0369_s_+0.360_sig_3.604.inp,67.57017330530657 +370,21,18,0.3599999999999999,3.675,2.0175,1.6575,2.0174999990027005,1.6574999999999998,-484.0629010591023,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0370_s_+0.360_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0370_s_+0.360_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0370_s_+0.360_sig_3.675.inp,70.74457509910296 +371,21,19,0.3599999999999999,3.7458333333333327,2.0529166666666665,1.6929166666666664,2.0529166647215584,1.6929166666666662,-483.92733976809654,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0371_s_+0.360_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0371_s_+0.360_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0371_s_+0.360_sig_3.746.inp,73.87069193650356 +372,21,20,0.3599999999999999,3.8166666666666664,2.088333333333333,1.7283333333333333,2.0883333298653888,1.7283333333333335,-483.79445982571394,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0372_s_+0.360_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0372_s_+0.360_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0372_s_+0.360_sig_3.817.inp,76.93497542151049 +373,21,21,0.3599999999999999,3.8874999999999993,2.1237499999999994,1.7637499999999997,2.1237499942831612,1.7637499999999997,-483.6647360156389,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0373_s_+0.360_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0373_s_+0.360_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0373_s_+0.360_sig_3.887.inp,79.92647678505442 +374,21,22,0.3599999999999999,3.958333333333333,2.1591666666666667,1.7991666666666666,2.1591666578854993,1.7991666666666664,-483.53854461921236,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0374_s_+0.360_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0374_s_+0.360_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0374_s_+0.360_sig_3.958.inp,82.83651877548787 +375,21,23,0.3599999999999999,4.029166666666666,2.194583333333333,1.834583333333333,2.194583320611361,1.8345833333333332,-483.4161752381145,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0375_s_+0.360_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0375_s_+0.360_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0375_s_+0.360_sig_4.029.inp,85.6584230211196 +376,21,24,0.3599999999999999,4.1,2.2299999999999995,1.8699999999999999,2.2299999973361615,1.8699999999999999,-483.29784163464,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0376_s_+0.360_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0376_s_+0.360_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0376_s_+0.360_sig_4.100.inp,88.38726004758455 +377,22,0,0.47999999999999954,2.4,1.4399999999999997,0.9600000000000002,1.4399999967096,0.9600000000000002,-485.41527143898276,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0377_s_+0.480_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0377_s_+0.480_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0377_s_+0.480_sig_2.400.inp,39.55818122824812 +378,22,1,0.47999999999999954,2.470833333333333,1.4754166666666664,0.9954166666666668,1.4754166774367725,0.9954166666666668,-485.59724688820444,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0378_s_+0.480_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0378_s_+0.480_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0378_s_+0.480_sig_2.471.inp,35.36172874845138 +379,22,2,0.47999999999999954,2.5416666666666665,1.510833333333333,1.0308333333333335,1.5108333341272033,1.0308333333333333,-485.71097057936834,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0379_s_+0.480_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0379_s_+0.480_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0379_s_+0.480_sig_2.542.inp,32.73919879818863 +380,22,3,0.47999999999999954,2.6125,1.5462499999999997,1.0662500000000001,1.5462500013930667,1.0662500000000004,-485.7706715634865,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0380_s_+0.480_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0380_s_+0.480_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0380_s_+0.480_sig_2.612.inp,31.36246174975488 +381,22,4,0.47999999999999954,2.683333333333333,1.5816666666666663,1.1016666666666668,1.581666666825116,1.1016666666666666,-485.7881221001011,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0381_s_+0.480_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0381_s_+0.480_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0381_s_+0.480_sig_2.683.inp,30.96004291818531 +382,22,5,0.47999999999999954,2.7541666666666664,1.617083333333333,1.1370833333333334,1.61708333491321,1.1370833333333337,-485.76956407826725,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0382_s_+0.480_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0382_s_+0.480_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0382_s_+0.480_sig_2.754.inp,31.388000959106588 +383,22,6,0.47999999999999954,2.8249999999999997,1.6524999999999996,1.1725,1.6525000000326948,1.1725,-485.72267206912,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0383_s_+0.480_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0383_s_+0.480_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0383_s_+0.480_sig_2.825.inp,32.46935610294767 +384,22,7,0.47999999999999954,2.895833333333333,1.6879166666666663,1.2079166666666667,1.6879166669588115,1.207916666666667,-485.65126293157005,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0384_s_+0.480_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0384_s_+0.480_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0384_s_+0.480_sig_2.896.inp,34.11608951469807 +385,22,8,0.47999999999999954,2.9666666666666663,1.723333333333333,1.2433333333333334,1.723333333329801,1.2433333333333336,-485.56199070201086,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0385_s_+0.480_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0385_s_+0.480_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0385_s_+0.480_sig_2.967.inp,36.17475550900073 +386,22,9,0.47999999999999954,3.0374999999999996,1.7587499999999996,1.27875,1.7587500000030405,1.2787500000000003,-485.4574090277383,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0386_s_+0.480_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0386_s_+0.480_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0386_s_+0.480_sig_3.037.inp,38.58646559527536 +387,22,10,0.47999999999999954,3.108333333333333,1.7941666666666662,1.3141666666666667,1.7941666668901786,1.3141666666666665,-485.33987154076283,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0387_s_+0.480_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0387_s_+0.480_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0387_s_+0.480_sig_3.108.inp,41.29694374382232 +388,22,11,0.47999999999999954,3.1791666666666663,1.829583333333333,1.3495833333333334,1.8295833333461533,1.3495833333333331,-485.2121391894146,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0388_s_+0.480_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0388_s_+0.480_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0388_s_+0.480_sig_3.179.inp,44.24252098986402 +389,22,12,0.47999999999999954,3.25,1.8649999999999998,1.3850000000000002,1.8649999999220306,1.3850000000000002,-485.08017122893995,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0389_s_+0.480_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0389_s_+0.480_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0389_s_+0.480_sig_3.250.inp,47.28577367782901 +390,22,13,0.47999999999999954,3.320833333333333,1.9004166666666662,1.4204166666666667,1.900416666347589,1.4204166666666662,-484.93970224204196,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0390_s_+0.480_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0390_s_+0.480_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0390_s_+0.480_sig_3.321.inp,50.52506464220793 +391,22,14,0.47999999999999954,3.3916666666666666,1.935833333333333,1.4558333333333335,1.9358333323855443,1.4558333333333333,-484.79548436212684,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0391_s_+0.480_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0391_s_+0.480_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0391_s_+0.480_sig_3.392.inp,53.85080711125698 +392,22,15,0.47999999999999954,3.4624999999999995,1.9712499999999995,1.49125,1.9712499976958413,1.4912500000000002,-484.64905554261844,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0392_s_+0.480_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0392_s_+0.480_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0392_s_+0.480_sig_3.462.inp,57.22753504553552 +393,22,16,0.47999999999999954,3.533333333333333,2.0066666666666664,1.5266666666666668,2.006666661782896,1.526666666666667,-484.50174776634026,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0393_s_+0.480_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0393_s_+0.480_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0393_s_+0.480_sig_3.533.inp,60.62453219927174 +394,22,17,0.47999999999999954,3.604166666666666,2.042083333333333,1.5620833333333333,2.04208333275013,1.5620833333333333,-484.3547070268089,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0394_s_+0.480_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0394_s_+0.480_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0394_s_+0.480_sig_3.604.inp,64.01537134090665 +395,22,18,0.47999999999999954,3.675,2.0774999999999997,1.5975000000000001,2.077499998742976,1.5975000000000001,-484.2089103295339,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0395_s_+0.480_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0395_s_+0.480_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0395_s_+0.480_sig_3.675.inp,67.37752219390701 +396,22,19,0.47999999999999954,3.7458333333333327,2.112916666666666,1.6329166666666666,2.1129166641700654,1.6329166666666663,-484.0651796739206,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0396_s_+0.480_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0396_s_+0.480_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0396_s_+0.480_sig_3.746.inp,70.69202900650713 +397,22,20,0.47999999999999954,3.8166666666666664,2.148333333333333,1.6683333333333334,2.14833332871195,1.6683333333333334,-483.92419788082617,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0397_s_+0.480_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0397_s_+0.480_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0397_s_+0.480_sig_3.817.inp,73.94314555968953 +398,22,21,0.47999999999999954,3.8874999999999993,2.1837499999999994,1.7037499999999999,2.183749991893657,1.7037499999999997,-483.7865222402956,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0398_s_+0.480_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0398_s_+0.480_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0398_s_+0.480_sig_3.887.inp,77.1180204429949 +399,22,22,0.47999999999999954,3.958333333333333,2.2191666666666663,1.7391666666666667,2.2191666649433808,1.7391666666666665,-483.652596345229,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0399_s_+0.480_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0399_s_+0.480_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0399_s_+0.480_sig_3.958.inp,80.20642416374459 +400,22,23,0.47999999999999954,4.029166666666666,2.2545833333333327,1.7745833333333332,2.254583330365398,1.7745833333333334,-483.52276424489696,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0400_s_+0.480_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0400_s_+0.480_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0400_s_+0.480_sig_4.029.inp,83.2004227593011 +401,22,24,0.47999999999999954,4.1,2.2899999999999996,1.81,2.289999995197991,1.8099999999999998,-483.39728257233963,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0401_s_+0.480_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0401_s_+0.480_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0401_s_+0.480_sig_4.100.inp,86.09409813267945 +402,23,0,0.5999999999999996,2.4,1.4999999999999998,0.9000000000000001,1.4999999865867433,0.9000000000000004,-485.3651223777337,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0402_s_+0.600_sig_2.400.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0402_s_+0.600_sig_2.400.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0402_s_+0.600_sig_2.400.inp,40.71464575870059 +403,23,1,0.5999999999999996,2.470833333333333,1.5354166666666664,0.9354166666666668,1.5354166683690653,0.9354166666666668,-485.6393467778333,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0403_s_+0.600_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0403_s_+0.600_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0403_s_+0.600_sig_2.471.inp,34.39088247777169 +404,23,2,0.5999999999999996,2.5416666666666665,1.570833333333333,0.9708333333333334,1.5708333342553678,0.9708333333333334,-485.8184495777214,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0404_s_+0.600_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0404_s_+0.600_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0404_s_+0.600_sig_2.542.inp,30.260674848425268 +405,23,3,0.5999999999999996,2.6125,1.6062499999999997,1.00625,1.6062500004100138,1.0062499999999999,-485.924828089488,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0405_s_+0.600_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0405_s_+0.600_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0405_s_+0.600_sig_2.612.inp,27.807528715750042 +406,23,4,0.5999999999999996,2.683333333333333,1.6416666666666664,1.0416666666666667,1.6416666668186553,1.0416666666666667,-485.9736806797983,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0406_s_+0.600_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0406_s_+0.600_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0406_s_+0.600_sig_2.683.inp,26.680961507761946 +407,23,5,0.5999999999999996,2.7541666666666664,1.677083333333333,1.0770833333333334,1.6770833337561868,1.0770833333333334,-485.97759014031607,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0407_s_+0.600_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0407_s_+0.600_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0407_s_+0.600_sig_2.754.inp,26.590807229508183 +408,23,6,0.5999999999999996,2.8249999999999997,1.7124999999999997,1.1125,1.7125000000307433,1.1125000000000003,-485.94452491069717,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0408_s_+0.600_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0408_s_+0.600_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0408_s_+0.600_sig_2.825.inp,27.35330934406674 +409,23,7,0.5999999999999996,2.895833333333333,1.7479166666666663,1.1479166666666667,1.747916666858404,1.1479166666666665,-485.8825797078696,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0409_s_+0.600_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0409_s_+0.600_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0409_s_+0.600_sig_2.896.inp,28.78179929218425 +410,23,8,0.5999999999999996,2.9666666666666663,1.783333333333333,1.1833333333333333,1.7833333333345947,1.1833333333333333,-485.797856714983,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0410_s_+0.600_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0410_s_+0.600_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0410_s_+0.600_sig_2.967.inp,30.73555742337848 +411,23,9,0.5999999999999996,3.0374999999999996,1.8187499999999996,1.21875,1.818750000024209,1.2187499999999998,-485.6937868857829,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0411_s_+0.600_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0411_s_+0.600_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0411_s_+0.600_sig_3.037.inp,33.13546408489096 +412,23,10,0.5999999999999996,3.108333333333333,1.8541666666666663,1.2541666666666667,1.8541666663408505,1.2541666666666667,-485.5798382155277,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0412_s_+0.600_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0412_s_+0.600_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0412_s_+0.600_sig_3.108.inp,35.763182174926435 +413,23,11,0.5999999999999996,3.1791666666666663,1.889583333333333,1.2895833333333333,1.8895833333204581,1.2895833333333335,-485.45133960300865,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0413_s_+0.600_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0413_s_+0.600_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0413_s_+0.600_sig_3.179.inp,38.72642981883802 +414,23,12,0.5999999999999996,3.25,1.9249999999999998,1.3250000000000002,1.92499999992271,1.3250000000000002,-485.3132786674658,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0414_s_+0.600_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0414_s_+0.600_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0414_s_+0.600_sig_3.250.inp,41.910189813935396 +415,23,13,0.5999999999999996,3.320833333333333,1.9604166666666663,1.3604166666666666,1.9604166663498126,1.3604166666666666,-485.1681244562718,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0415_s_+0.600_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0415_s_+0.600_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0415_s_+0.600_sig_3.321.inp,45.25752458971543 +416,23,14,0.5999999999999996,3.3916666666666666,1.9958333333333331,1.3958333333333335,1.9958333323480624,1.3958333333333333,-485.0180043864098,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0416_s_+0.600_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0416_s_+0.600_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0416_s_+0.600_sig_3.392.inp,48.719374757603816 +417,23,15,0.5999999999999996,3.4624999999999995,2.0312499999999996,1.43125,2.0312499975071665,1.4312500000000001,-484.8646844072036,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0417_s_+0.600_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0417_s_+0.600_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0417_s_+0.600_sig_3.462.inp,52.255016569146115 +418,23,16,0.5999999999999996,3.533333333333333,2.0666666666666664,1.4666666666666668,2.0666666612449216,1.4666666666666668,-484.70967835205647,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0418_s_+0.600_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0418_s_+0.600_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0418_s_+0.600_sig_3.533.inp,55.82954020564612 +419,23,17,0.5999999999999996,3.604166666666666,2.102083333333333,1.5020833333333332,2.1020833326278043,1.5020833333333332,-484.5542999316414,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0419_s_+0.600_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0419_s_+0.600_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0419_s_+0.600_sig_3.604.inp,59.41265078702634 +420,23,18,0.5999999999999996,3.675,2.1374999999999997,1.5375,2.137499998495301,1.5375000000000003,-484.3996853073606,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0420_s_+0.600_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0420_s_+0.600_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0420_s_+0.600_sig_3.675.inp,62.97814781561596 +421,23,19,0.5999999999999996,3.7458333333333327,2.172916666666666,1.5729166666666665,2.172916663733155,1.5729166666666667,-484.2468093578861,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0421_s_+0.600_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0421_s_+0.600_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0421_s_+0.600_sig_3.746.inp,66.50355006090453 +422,23,20,0.5999999999999996,3.8166666666666664,2.208333333333333,1.6083333333333334,2.20833332794398,1.6083333333333334,-484.09649860302926,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0422_s_+0.600_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0422_s_+0.600_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0422_s_+0.600_sig_3.817.inp,69.96979752811463 +423,23,21,0.5999999999999996,3.8874999999999993,2.2437499999999995,1.6437499999999998,2.2437499906177027,1.6437499999999998,-483.94943982982,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0423_s_+0.600_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0423_s_+0.600_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0423_s_+0.600_sig_3.887.inp,73.36105253613559 +424,23,22,0.5999999999999996,3.958333333333333,2.2791666666666663,1.6791666666666667,2.2791666645876822,1.6791666666666665,-483.8061930203417,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0424_s_+0.600_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0424_s_+0.600_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0424_s_+0.600_sig_3.958.inp,76.66440159464418 +425,23,23,0.5999999999999996,4.029166666666666,2.3145833333333328,1.7145833333333331,2.314583329623616,1.7145833333333331,-483.66720131459687,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0425_s_+0.600_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0425_s_+0.600_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0425_s_+0.600_sig_4.029.inp,79.869625655026 +426,23,24,0.5999999999999996,4.1,2.3499999999999996,1.75,2.3499999936814993,1.7499999999999998,-483.5328020872523,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0426_s_+0.600_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0426_s_+0.600_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0426_s_+0.600_sig_4.100.inp,82.96894467462474 +427,24,1,0.7199999999999998,2.470833333333333,1.5954166666666665,0.8754166666666667,1.5954166684941118,0.8754166666666668,-485.5096161272904,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0427_s_+0.720_sig_2.471.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0427_s_+0.720_sig_2.471.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0427_s_+0.720_sig_2.471.inp,37.38254158621003 +428,24,2,0.7199999999999998,2.5416666666666665,1.6308333333333331,0.9108333333333334,1.6308333322783617,0.9108333333333334,-485.80345663061826,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0428_s_+0.720_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0428_s_+0.720_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0428_s_+0.720_sig_2.542.inp,30.60642033398195 +429,24,3,0.7199999999999998,2.6125,1.6662499999999998,0.94625,1.6662500003790026,0.9462499999999999,-485.99514374744217,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0429_s_+0.720_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0429_s_+0.720_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0429_s_+0.720_sig_2.612.inp,26.186011536084838 +430,24,4,0.7199999999999998,2.683333333333333,1.7016666666666664,0.9816666666666667,1.7016666681869579,0.9816666666666668,-486.1061435019826,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0430_s_+0.720_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0430_s_+0.720_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0430_s_+0.720_sig_2.683.inp,23.62629704058367 +431,24,5,0.7199999999999998,2.7541666666666664,1.737083333333333,1.0170833333333333,1.7370833336755154,1.0170833333333336,-486.1536357010693,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0431_s_+0.720_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0431_s_+0.720_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0431_s_+0.720_sig_2.754.inp,22.531101191469773 +432,24,6,0.7199999999999998,2.8249999999999997,1.7724999999999997,1.0525,1.7725000000174584,1.0525000000000002,-486.1517446314584,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0432_s_+0.720_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0432_s_+0.720_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0432_s_+0.720_sig_2.825.inp,22.574710281552296 +433,24,7,0.7199999999999998,2.895833333333333,1.8079166666666664,1.0879166666666666,1.807916666731336,1.0879166666666669,-486.1113284589693,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0433_s_+0.720_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0433_s_+0.720_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0433_s_+0.720_sig_2.896.inp,23.50672912250757 +434,24,8,0.7199999999999998,2.9666666666666663,1.843333333333333,1.1233333333333333,1.8433333333333346,1.1233333333333333,-486.04087040415067,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0434_s_+0.720_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0434_s_+0.720_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0434_s_+0.720_sig_2.967.inp,25.131530051038897 +435,24,9,0.7199999999999998,3.0374999999999996,1.8787499999999997,1.15875,1.8787499998792623,1.1587499999999997,-485.94859589725263,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0435_s_+0.720_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0435_s_+0.720_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0435_s_+0.720_sig_3.037.inp,27.25943018784564 +436,24,10,0.7199999999999998,3.108333333333333,1.9141666666666663,1.1941666666666666,1.9141666666614723,1.1941666666666666,-485.8365854769753,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0436_s_+0.720_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0436_s_+0.720_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0436_s_+0.720_sig_3.108.inp,29.842451182964957 +437,24,11,0.7199999999999998,3.1791666666666663,1.949583333333333,1.2295833333333333,1.9495833332988393,1.2295833333333333,-485.71042192562953,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0437_s_+0.720_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0437_s_+0.720_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0437_s_+0.720_sig_3.179.inp,32.75185105074578 +438,24,12,0.7199999999999998,3.25,1.9849999999999999,1.2650000000000001,1.984999999870232,1.265,-485.5731244709546,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0438_s_+0.720_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0438_s_+0.720_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0438_s_+0.720_sig_3.250.inp,35.91800476326377 +439,24,13,0.7199999999999998,3.320833333333333,2.0204166666666663,1.3004166666666666,2.020416666269068,1.3004166666666666,-485.4266682146927,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0439_s_+0.720_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0439_s_+0.720_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0439_s_+0.720_sig_3.321.inp,39.2953654039472 +440,24,14,0.7199999999999998,3.3916666666666666,2.055833333333333,1.3358333333333334,2.0558333322559346,1.3358333333333334,-485.2731942803318,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0440_s_+0.720_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0440_s_+0.720_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0440_s_+0.720_sig_3.392.inp,42.83455750479219 +441,24,15,0.7199999999999998,3.4624999999999995,2.0912499999999996,1.3712499999999999,2.0912499973869534,1.3712499999999996,-485.114899512782,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0441_s_+0.720_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0441_s_+0.720_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0441_s_+0.720_sig_3.462.inp,46.484920631599635 +442,24,16,0.7199999999999998,3.533333333333333,2.1266666666666665,1.4066666666666667,2.1266666609639158,1.4066666666666665,-484.9536112904148,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0442_s_+0.720_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0442_s_+0.720_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0442_s_+0.720_sig_3.533.inp,50.20431444878616 +443,24,17,0.7199999999999998,3.604166666666666,2.162083333333333,1.4420833333333332,2.1620833325125144,1.442083333333333,-484.79085896638156,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0443_s_+0.720_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0443_s_+0.720_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0443_s_+0.720_sig_3.604.inp,53.957471243854734 +444,24,18,0.7199999999999998,3.675,2.1975,1.4775,2.19749999822714,1.4775000000000003,-484.6279629899055,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0444_s_+0.720_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0444_s_+0.720_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0444_s_+0.720_sig_3.675.inp,57.71394074210674 +445,24,19,0.7199999999999998,3.7458333333333327,2.232916666666666,1.5129166666666665,2.232916663159995,1.5129166666666667,-484.46607275496405,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0445_s_+0.720_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0445_s_+0.720_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0445_s_+0.720_sig_3.746.inp,61.447217295513006 +446,24,20,0.7199999999999998,3.8166666666666664,2.268333333333333,1.5483333333333333,2.2683333268595196,1.548333333333333,-484.30618354602456,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0446_s_+0.720_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0446_s_+0.720_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0446_s_+0.720_sig_3.817.inp,65.13434910486762 +447,24,21,0.7199999999999998,3.8874999999999993,2.3037499999999995,1.5837499999999998,2.303749988876749,1.5837499999999995,-484.1491493527663,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0447_s_+0.720_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0447_s_+0.720_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0447_s_+0.720_sig_3.887.inp,68.75564270535057 +448,24,22,0.7199999999999998,3.958333333333333,2.3391666666666664,1.6191666666666666,2.3391666640481983,1.619166666666667,-483.9956926124166,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0448_s_+0.720_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0448_s_+0.720_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0448_s_+0.720_sig_3.958.inp,72.29443830297892 +449,24,23,0.7199999999999998,4.029166666666666,2.374583333333333,1.654583333333333,2.374583328755737,1.6545833333333335,-483.8464078559301,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0449_s_+0.720_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0449_s_+0.720_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0449_s_+0.720_sig_4.029.inp,75.73702569173301 +450,24,24,0.7199999999999998,4.1,2.4099999999999997,1.69,2.4099999924370055,1.69,-483.7017726214835,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0450_s_+0.720_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0450_s_+0.720_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0450_s_+0.720_sig_4.100.inp,79.07239258246227 +451,25,2,0.8399999999999999,2.5416666666666665,1.6908333333333332,0.8508333333333333,1.690833334099981,0.8508333333333333,-485.56236404252803,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0451_s_+0.840_sig_2.542.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0451_s_+0.840_sig_2.542.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0451_s_+0.840_sig_2.542.inp,36.1661460743446 +452,25,3,0.8399999999999999,2.6125,1.7262499999999998,0.88625,1.726250003496313,0.8862499999999999,-485.89926853005886,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0452_s_+0.840_sig_2.612.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0452_s_+0.840_sig_2.612.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0452_s_+0.840_sig_2.612.inp,28.396946008070206 +453,25,4,0.8399999999999999,2.683333333333333,1.7616666666666665,0.9216666666666666,1.7616666680552573,0.9216666666666667,-486.11763475556813,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0453_s_+0.840_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0453_s_+0.840_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0453_s_+0.840_sig_2.683.inp,23.36130250527041 +454,25,5,0.8399999999999999,2.7541666666666664,1.7970833333333331,0.9570833333333333,1.7970833335239107,0.9570833333333331,-486.24461470531077,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0454_s_+0.840_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0454_s_+0.840_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0454_s_+0.840_sig_2.754.inp,20.433076048014602 +455,25,6,0.8399999999999999,2.8249999999999997,1.8324999999999998,0.9924999999999999,1.8325000000050204,0.9924999999999999,-486.3007915995289,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0455_s_+0.840_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0455_s_+0.840_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0455_s_+0.840_sig_2.825.inp,19.137606422538852 +456,25,7,0.8399999999999999,2.895833333333333,1.8679166666666664,1.0279166666666666,1.867916666668716,1.0279166666666666,-486.3023459352421,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0456_s_+0.840_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0456_s_+0.840_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0456_s_+0.840_sig_2.896.inp,19.1017625986276 +457,25,8,0.8399999999999999,2.9666666666666663,1.903333333333333,1.0633333333333332,1.9033333333247113,1.063333333333333,-486.26344656572473,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0457_s_+0.840_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0457_s_+0.840_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0457_s_+0.840_sig_2.967.inp,19.998803141029704 +458,25,9,0.8399999999999999,3.0374999999999996,1.9387499999999998,1.09875,1.9387499999985942,1.09875,-486.19053007309253,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0458_s_+0.840_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0458_s_+0.840_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0458_s_+0.840_sig_3.037.inp,21.680296977880914 +459,25,10,0.8399999999999999,3.108333333333333,1.9741666666666664,1.1341666666666665,1.974166666644768,1.1341666666666665,-486.0923438293086,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0459_s_+0.840_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0459_s_+0.840_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0459_s_+0.840_sig_3.108.inp,23.944524971114195 +460,25,11,0.8399999999999999,3.1791666666666663,2.009583333333333,1.1695833333333332,2.0095833332193704,1.1695833333333334,-485.97466795740155,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0460_s_+0.840_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0460_s_+0.840_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0460_s_+0.840_sig_3.179.inp,26.65819435118033 +461,25,12,0.8399999999999999,3.25,2.045,1.205,2.044999999648471,1.205,-485.84210443839027,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0461_s_+0.840_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0461_s_+0.840_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0461_s_+0.840_sig_3.250.inp,29.715180941760526 +462,25,13,0.8399999999999999,3.320833333333333,2.0804166666666664,1.2404166666666665,2.080416665823428,1.2404166666666665,-485.6982851266846,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0462_s_+0.840_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0462_s_+0.840_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0462_s_+0.840_sig_3.321.inp,33.03173221189752 +463,25,14,0.8399999999999999,3.3916666666666666,2.1158333333333332,1.2758333333333334,2.115833331512142,1.2758333333333336,-485.5456184098949,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0463_s_+0.840_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0463_s_+0.840_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0463_s_+0.840_sig_3.392.inp,36.552309438081366 +464,25,15,0.8399999999999999,3.4624999999999995,2.1512499999999997,1.3112499999999998,2.1512499962730955,1.3112499999999996,-485.3858414787448,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0464_s_+0.840_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0464_s_+0.840_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0464_s_+0.840_sig_3.462.inp,40.236852060765024 +465,25,16,0.8399999999999999,3.533333333333333,2.1866666666666665,1.3466666666666667,2.1866666661823815,1.3466666666666667,-485.2210263880008,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0465_s_+0.840_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0465_s_+0.840_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0465_s_+0.840_sig_3.533.inp,44.03757737409062 +466,25,17,0.8399999999999999,3.604166666666666,2.222083333333333,1.382083333333333,2.2220833322552482,1.3820833333333329,-485.0531227956008,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0466_s_+0.840_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0466_s_+0.840_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0466_s_+0.840_sig_3.604.inp,47.90952520940152 +467,25,18,0.8399999999999999,3.675,2.2575,1.4175,2.2574999977672863,1.4175000000000002,-484.88372619340066,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0467_s_+0.840_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0467_s_+0.840_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0467_s_+0.840_sig_3.675.inp,51.815902659834386 +468,25,19,0.8399999999999999,3.7458333333333327,2.2929166666666663,1.4529166666666664,2.292916662331901,1.4529166666666664,-484.71418533065105,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0468_s_+0.840_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0468_s_+0.840_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0468_s_+0.840_sig_3.746.inp,55.72560683671917 +469,25,20,0.8399999999999999,3.8166666666666664,2.328333333333333,1.4883333333333333,2.328333325440777,1.4883333333333333,-484.54567289439535,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0469_s_+0.840_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0469_s_+0.840_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0469_s_+0.840_sig_3.817.inp,59.611594941303295 +470,25,21,0.8399999999999999,3.8874999999999993,2.3637499999999996,1.5237499999999997,2.3637499981235446,1.5237499999999997,-484.3792140077142,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0470_s_+0.840_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0470_s_+0.840_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0470_s_+0.840_sig_3.887.inp,63.45022707978658 +471,25,22,0.8399999999999999,3.958333333333333,2.3991666666666664,1.5591666666666666,2.399166663276469,1.5591666666666668,-484.21570116486146,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0471_s_+0.840_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0471_s_+0.840_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0471_s_+0.840_sig_3.958.inp,67.22092185099255 +472,25,23,0.8399999999999999,4.029166666666666,2.434583333333333,1.594583333333333,2.434583327362559,1.5945833333333332,-484.05590530791477,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0472_s_+0.840_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0472_s_+0.840_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0472_s_+0.840_sig_4.029.inp,70.90590091280147 +473,25,24,0.8399999999999999,4.1,2.4699999999999998,1.63,2.4699999900761496,1.6300000000000001,-483.9004822006624,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0473_s_+0.840_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0473_s_+0.840_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0473_s_+0.840_sig_4.100.inp,74.49004199686827 +474,26,4,0.96,2.683333333333333,1.8216666666666665,0.8616666666666666,1.8216666675881175,0.8616666666666665,-485.9136340905014,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0474_s_+0.960_sig_2.683.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0474_s_+0.960_sig_2.683.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0474_s_+0.960_sig_2.683.inp,28.06566839891746 +475,26,5,0.96,2.7541666666666664,1.8570833333333332,0.8970833333333332,1.857083333393822,0.8970833333333332,-486.1756586779394,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0475_s_+0.960_sig_2.754.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0475_s_+0.960_sig_2.754.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0475_s_+0.960_sig_2.754.inp,22.02323940959538 +476,26,6,0.96,2.8249999999999997,1.8924999999999998,0.9324999999999999,1.8925000001694314,0.9324999999999999,-486.33231549748393,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0476_s_+0.960_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0476_s_+0.960_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0476_s_+0.960_sig_2.825.inp,18.410648251466696 +477,26,7,0.96,2.895833333333333,1.9279166666666665,0.9679166666666665,1.9279166666672205,0.9679166666666665,-486.4092809093816,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0477_s_+0.960_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0477_s_+0.960_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0477_s_+0.960_sig_2.896.inp,16.63578414206082 +478,26,8,0.96,2.9666666666666663,1.9633333333333332,1.0033333333333332,1.9633333333331904,1.0033333333333334,-486.42405556321427,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0478_s_+0.960_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0478_s_+0.960_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0478_s_+0.960_sig_2.967.inp,16.295072617625042 +479,26,9,0.96,3.0374999999999996,1.9987499999999998,1.0387499999999998,1.9987499999912757,1.0387499999999998,-486.39057169059674,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0479_s_+0.960_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0479_s_+0.960_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0479_s_+0.960_sig_3.037.inp,17.067228866613508 +480,26,10,0.96,3.108333333333333,2.0341666666666667,1.0741666666666665,2.03416666658913,1.0741666666666667,-486.3204879545437,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0480_s_+0.960_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0480_s_+0.960_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0480_s_+0.960_sig_3.108.inp,18.683397801550257 +481,26,11,0.96,3.1791666666666663,2.069583333333333,1.1095833333333331,2.0695833330072766,1.1095833333333334,-486.2223515801011,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0481_s_+0.960_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0481_s_+0.960_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0481_s_+0.960_sig_3.179.inp,20.946475780746784 +482,26,12,0.96,3.25,2.105,1.145,2.1049999990856607,1.145,-486.10277284138294,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0482_s_+0.960_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0482_s_+0.960_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0482_s_+0.960_sig_3.250.inp,23.704026300725857 +483,26,13,0.96,3.320833333333333,2.1404166666666664,1.1804166666666664,2.1404166646392526,1.1804166666666667,-485.966918173185,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0483_s_+0.960_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0483_s_+0.960_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0483_s_+0.960_sig_3.321.inp,26.836908575173823 +484,26,14,0.96,3.3916666666666666,2.1758333333333333,1.2158333333333333,2.175833329378525,1.2158333333333333,-485.8189069249635,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0484_s_+0.960_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0484_s_+0.960_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0484_s_+0.960_sig_3.392.inp,30.25012817316514 +485,26,15,0.96,3.4624999999999995,2.2112499999999997,1.2512499999999998,2.2112499995557933,1.2512499999999995,-485.6618638867534,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0485_s_+0.960_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0485_s_+0.960_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0485_s_+0.960_sig_3.462.inp,33.871625743031885 +486,26,16,0.96,3.533333333333333,2.2466666666666666,1.2866666666666666,2.246666665725769,1.2866666666666668,-485.4976989884707,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0486_s_+0.960_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0486_s_+0.960_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0486_s_+0.960_sig_3.533.inp,37.65735726583096 +487,26,17,0.96,3.604166666666666,2.282083333333333,1.322083333333333,2.2820833314499267,1.322083333333333,-485.32808582360707,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0487_s_+0.960_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0487_s_+0.960_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0487_s_+0.960_sig_3.604.inp,41.56872876864852 +488,26,18,0.96,3.675,2.3175,1.3575,2.317499996427606,1.3574999999999997,-485.15500757073625,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0488_s_+0.960_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0488_s_+0.960_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0488_s_+0.960_sig_3.675.inp,45.56000707880045 +489,26,19,0.96,3.7458333333333327,2.3529166666666663,1.3929166666666664,2.352916660209291,1.3929166666666664,-484.9801932417109,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0489_s_+0.960_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0489_s_+0.960_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0489_s_+0.960_sig_3.746.inp,49.591320245934526 +490,26,20,0.96,3.8166666666666664,2.388333333333333,1.4283333333333332,2.3883333221415577,1.4283333333333332,-484.8050574980919,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0490_s_+0.960_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0490_s_+0.960_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0490_s_+0.960_sig_3.817.inp,53.63004540778614 +491,26,21,0.96,3.8874999999999993,2.4237499999999996,1.4637499999999997,2.4237499972487573,1.4637499999999994,-484.63081153714944,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0491_s_+0.960_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0491_s_+0.960_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0491_s_+0.960_sig_3.887.inp,57.64825169890422 +492,26,22,0.96,3.958333333333333,2.4591666666666665,1.4991666666666665,2.459166661832892,1.4991666666666665,-484.4585173975839,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0492_s_+0.960_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0492_s_+0.960_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0492_s_+0.960_sig_3.958.inp,61.62144793129036 +493,26,23,0.96,4.029166666666666,2.494583333333333,1.534583333333333,2.4945833422067762,1.534583333333333,-484.2896088178039,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0493_s_+0.960_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0493_s_+0.960_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0493_s_+0.960_sig_4.029.inp,65.51657132023196 +494,26,24,0.96,4.1,2.53,1.5699999999999998,2.530000011881351,1.5699999999999998,-484.1239612467803,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0494_s_+0.960_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0494_s_+0.960_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0494_s_+0.960_sig_4.100.inp,69.33649407996388 +495,27,6,1.0799999999999996,2.8249999999999997,1.9524999999999997,0.8725,1.9525000000425894,0.8724999999999999,-486.1618920021703,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0495_s_+1.080_sig_2.825.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0495_s_+1.080_sig_2.825.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0495_s_+1.080_sig_2.825.inp,22.34070641361625 +496,27,7,1.0799999999999996,2.895833333333333,1.9879166666666663,0.9079166666666667,1.9879166666552288,0.9079166666666669,-486.36394785950375,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0496_s_+1.080_sig_2.896.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0496_s_+1.080_sig_2.896.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0496_s_+1.080_sig_2.896.inp,17.681188840278782 +497,27,8,1.0799999999999996,2.9666666666666663,2.023333333333333,0.9433333333333334,2.0233333333309043,0.9433333333333334,-486.47135428531186,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0497_s_+1.080_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0497_s_+1.080_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0497_s_+1.080_sig_2.967.inp,15.204338452733007 +498,27,9,1.0799999999999996,3.0374999999999996,2.05875,0.97875,2.058749999958279,0.97875,-486.5067852134976,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0498_s_+1.080_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0498_s_+1.080_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0498_s_+1.080_sig_3.037.inp,14.387282047143641 +499,27,10,1.0799999999999996,3.108333333333333,2.0941666666666663,1.0141666666666667,2.0941666664243606,1.0141666666666667,-486.48720763060686,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0499_s_+1.080_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0499_s_+1.080_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0499_s_+1.080_sig_3.108.inp,14.838751718583879 +500,27,11,1.0799999999999996,3.1791666666666663,2.1295833333333327,1.0495833333333333,2.1295833324935796,1.0495833333333333,-486.42565190948545,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0500_s_+1.080_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0500_s_+1.080_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0500_s_+1.080_sig_3.179.inp,16.258260007479105 +501,27,12,1.0799999999999996,3.25,2.165,1.0850000000000002,2.1649999978516683,1.0850000000000002,-486.3321319115616,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0501_s_+1.080_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0501_s_+1.080_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0501_s_+1.080_sig_3.250.inp,18.414881842329468 +502,27,13,1.0799999999999996,3.320833333333333,2.2004166666666665,1.1204166666666666,2.2004166664602436,1.1204166666666668,-486.2143502693966,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0502_s_+1.080_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0502_s_+1.080_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0502_s_+1.080_sig_3.321.inp,21.13099034186455 +503,27,14,1.0799999999999996,3.3916666666666666,2.235833333333333,1.1558333333333335,2.235833332839601,1.1558333333333335,-486.0782591102542,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0503_s_+1.080_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0503_s_+1.080_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0503_s_+1.080_sig_3.392.inp,24.269326225657235 +504,27,15,1.0799999999999996,3.4624999999999995,2.2712499999999993,1.19125,2.271249998943268,1.1912500000000001,-485.9285223716117,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0504_s_+1.080_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0504_s_+1.080_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0504_s_+1.080_sig_3.462.inp,27.722336567879484 +505,27,16,1.0799999999999996,3.533333333333333,2.3066666666666666,1.2266666666666668,2.306666664579438,1.2266666666666666,-485.7688420140172,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0505_s_+1.080_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0505_s_+1.080_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0505_s_+1.080_sig_3.533.inp,31.40465215203222 +506,27,17,1.0799999999999996,3.604166666666666,2.342083333333333,1.2620833333333332,2.342083329450271,1.2620833333333334,-485.601841260708,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0506_s_+1.080_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0506_s_+1.080_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0506_s_+1.080_sig_3.604.inp,35.255780028620535 +507,27,18,1.0799999999999996,3.675,2.3774999999999995,1.2975,2.3774999931222283,1.2975,-485.42908620163655,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0507_s_+1.080_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0507_s_+1.080_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0507_s_+1.080_sig_3.675.inp,39.23960531460552 +508,27,19,1.0799999999999996,3.7458333333333327,2.412916666666666,1.3329166666666665,2.412916654980084,1.3329166666666665,-485.25228568809405,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0508_s_+1.080_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0508_s_+1.080_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0508_s_+1.080_sig_3.746.inp,43.316720973108175 +509,27,20,1.0799999999999996,3.8166666666666664,2.4483333333333333,1.3683333333333334,2.4483333305655535,1.3683333333333334,-485.07330293352,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0509_s_+1.080_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0509_s_+1.080_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0509_s_+1.080_sig_3.817.inp,47.44416029245399 +510,27,21,1.0799999999999996,3.8874999999999993,2.4837499999999997,1.4037499999999998,2.4837500065532283,1.4037499999999996,-484.8941689031331,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0510_s_+1.080_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0510_s_+1.080_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0510_s_+1.080_sig_3.887.inp,51.57508811402645 +511,27,22,1.0799999999999996,3.958333333333333,2.519166666666666,1.4391666666666667,2.519166676210677,1.4391666666666665,-484.7152369653064,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0511_s_+1.080_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0511_s_+1.080_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0511_s_+1.080_sig_3.958.inp,55.70135557163788 +512,27,23,1.0799999999999996,4.029166666666666,2.5545833333333325,1.4745833333333331,2.5545833465409187,1.4745833333333334,-484.5380626841273,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0512_s_+1.080_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0512_s_+1.080_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0512_s_+1.080_sig_4.029.inp,59.787090514402884 +513,27,24,1.0799999999999996,4.1,2.59,1.51,2.590000016892134,1.5099999999999998,-484.3636241904987,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0513_s_+1.080_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0513_s_+1.080_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0513_s_+1.080_sig_4.100.inp,63.80973671360527 +514,28,8,1.1999999999999997,2.9666666666666663,2.083333333333333,0.8833333333333333,2.083333333312913,0.8833333333333333,-486.32819336199464,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0514_s_+1.200_sig_2.967.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0514_s_+1.200_sig_2.967.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0514_s_+1.200_sig_2.967.inp,18.505706929821958 +515,28,9,1.1999999999999997,3.0374999999999996,2.1187499999999995,0.91875,2.118749999834118,0.91875,-486.47907355355153,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0515_s_+1.200_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0515_s_+1.200_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0515_s_+1.200_sig_3.037.inp,15.026327943704882 +516,28,10,1.1999999999999997,3.108333333333333,2.1541666666666663,0.9541666666666666,2.15416666596716,0.9541666666666666,-486.54540905269,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0516_s_+1.200_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0516_s_+1.200_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0516_s_+1.200_sig_3.108.inp,13.496595383358049 +517,28,11,1.1999999999999997,3.1791666666666663,2.189583333333333,0.9895833333333333,2.1895833312761424,0.9895833333333331,-486.54734136362333,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0517_s_+1.200_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0517_s_+1.200_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0517_s_+1.200_sig_3.179.inp,13.452035246028313 +518,28,12,1.1999999999999997,3.25,2.2249999999999996,1.0250000000000001,2.2249999997958017,1.0250000000000004,-486.50030624169983,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0518_s_+1.200_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0518_s_+1.200_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0518_s_+1.200_sig_3.250.inp,14.536690648048861 +519,28,13,1.1999999999999997,3.320833333333333,2.260416666666666,1.0604166666666666,2.260416666132893,1.0604166666666668,-486.41614165382146,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0519_s_+1.200_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0519_s_+1.200_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0519_s_+1.200_sig_3.321.inp,16.47757165712952 +520,28,14,1.1999999999999997,3.3916666666666666,2.2958333333333334,1.0958333333333334,2.295833332124944,1.0958333333333337,-486.30393103782774,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0520_s_+1.200_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0520_s_+1.200_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0520_s_+1.200_sig_3.392.inp,19.065209273963884 +521,28,15,1.1999999999999997,3.4624999999999995,2.33125,1.1312499999999999,2.331249997529878,1.1312499999999999,-486.17065212576153,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0521_s_+1.200_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0521_s_+1.200_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0521_s_+1.200_sig_3.462.inp,22.138693216094413 +522,28,16,1.1999999999999997,3.533333333333333,2.3666666666666663,1.1666666666666667,2.3666666619852896,1.1666666666666667,-486.0216965661344,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0522_s_+1.200_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0522_s_+1.200_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0522_s_+1.200_sig_3.533.inp,25.57368914686641 +523,28,17,1.1999999999999997,3.604166666666666,2.4020833333333327,1.2020833333333332,2.4020833249760516,1.2020833333333332,-485.8613015512865,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0523_s_+1.200_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0523_s_+1.200_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0523_s_+1.200_sig_3.604.inp,29.27248511458797 +524,28,18,1.1999999999999997,3.675,2.4375,1.2375,2.4374999981880126,1.2375,-485.6927794990378,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0524_s_+1.200_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0524_s_+1.200_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0524_s_+1.200_sig_3.675.inp,33.1586949691822 +525,28,19,1.1999999999999997,3.7458333333333327,2.4729166666666664,1.2729166666666665,2.4729166713477837,1.2729166666666665,-485.51878564281134,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0525_s_+1.200_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0525_s_+1.200_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0525_s_+1.200_sig_3.746.inp,37.17108758892174 +526,28,20,1.1999999999999997,3.8166666666666664,2.508333333333333,1.3083333333333333,2.5083333405426678,1.3083333333333336,-485.33974836999323,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0526_s_+1.200_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0526_s_+1.200_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0526_s_+1.200_sig_3.817.inp,41.299784128521075 +527,28,21,1.1999999999999997,3.8874999999999993,2.5437499999999993,1.3437499999999998,2.5437500103225634,1.3437499999999998,-485.1579050139498,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0527_s_+1.200_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0527_s_+1.200_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0527_s_+1.200_sig_3.887.inp,45.49319046804005 +528,28,22,1.1999999999999997,3.958333333333333,2.5791666666666666,1.3791666666666667,2.5791666809540983,1.3791666666666669,-484.9749791141019,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0528_s_+1.200_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0528_s_+1.200_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0528_s_+1.200_sig_3.958.inp,49.71156085436905 +529,28,23,1.1999999999999997,4.029166666666666,2.614583333333333,1.414583333333333,2.6145833522578537,1.4145833333333329,-484.7923684173306,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0529_s_+1.200_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0529_s_+1.200_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0529_s_+1.200_sig_4.029.inp,53.92266248693055 +530,28,24,1.1999999999999997,4.1,2.6499999999999995,1.45,2.650000005319937,1.45,-484.6112469437949,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0530_s_+1.200_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0530_s_+1.200_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0530_s_+1.200_sig_4.100.inp,58.09942182459936 +531,29,9,1.3199999999999998,3.0374999999999996,2.17875,0.8587499999999999,2.178749999411976,0.8587499999999998,-486.2168684001166,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0531_s_+1.320_sig_3.037.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0531_s_+1.320_sig_3.037.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0531_s_+1.320_sig_3.037.inp,21.07292088277269 +532,29,10,1.3199999999999998,3.108333333333333,2.2141666666666664,0.8941666666666666,2.2141666647150444,0.8941666666666666,-486.4250884018468,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0532_s_+1.320_sig_3.108.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0532_s_+1.320_sig_3.108.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0532_s_+1.320_sig_3.108.inp,16.27125479901726 +533,29,11,1.3199999999999998,3.1791666666666663,2.249583333333333,0.9295833333333332,2.249583333132071,0.9295833333333332,-486.53308731156307,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0533_s_+1.320_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0533_s_+1.320_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0533_s_+1.320_sig_3.179.inp,13.780741411454997 +534,29,12,1.3199999999999998,3.25,2.285,0.9650000000000001,2.2849999994275016,0.9650000000000001,-486.5648958960028,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0534_s_+1.320_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0534_s_+1.320_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0534_s_+1.320_sig_3.250.inp,13.047218215761376 +535,29,13,1.3199999999999998,3.320833333333333,2.3204166666666666,1.0004166666666665,2.320416665288863,1.0004166666666665,-486.5389051413233,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0535_s_+1.320_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0535_s_+1.320_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0535_s_+1.320_sig_3.321.inp,13.646579104238043 +536,29,14,1.3199999999999998,3.3916666666666666,2.355833333333333,1.0358333333333334,2.3558333303867305,1.0358333333333332,-486.46919809502043,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0536_s_+1.320_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0536_s_+1.320_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0536_s_+1.320_sig_3.392.inp,15.254061369390639 +537,29,15,1.3199999999999998,3.4624999999999995,2.3912499999999994,1.0712499999999998,2.3912499942296632,1.0712499999999998,-486.3665628501652,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0537_s_+1.320_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0537_s_+1.320_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0537_s_+1.320_sig_3.462.inp,17.6208857384433 +538,29,16,1.3199999999999998,3.533333333333333,2.4266666666666667,1.1066666666666667,2.4266666560536403,1.1066666666666667,-486.2392670477606,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0538_s_+1.320_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0538_s_+1.320_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0538_s_+1.320_sig_3.533.inp,20.556395929259008 +539,29,17,1.3199999999999998,3.604166666666666,2.462083333333333,1.1420833333333331,2.462083336759408,1.1420833333333331,-486.0942170938124,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0539_s_+1.320_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0539_s_+1.320_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0539_s_+1.320_sig_3.604.inp,23.901326476449945 +540,29,18,1.3199999999999998,3.675,2.4974999999999996,1.1775,2.497500005564982,1.1774999999999998,-485.9352498606846,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0540_s_+1.320_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0540_s_+1.320_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0540_s_+1.320_sig_3.675.inp,27.56719702392612 +541,29,19,1.3199999999999998,3.7458333333333327,2.532916666666666,1.2129166666666664,2.532916675082887,1.2129166666666664,-485.7667553831333,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0541_s_+1.320_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0541_s_+1.320_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0541_s_+1.320_sig_3.746.inp,31.45277099105535 +542,29,20,1.3199999999999998,3.8166666666666664,2.5683333333333334,1.2483333333333333,2.5683333452833965,1.2483333333333333,-485.5916564702573,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0542_s_+1.320_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0542_s_+1.320_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0542_s_+1.320_sig_3.817.inp,35.490646816013154 +543,29,21,1.3199999999999998,3.8874999999999993,2.60375,1.2837499999999997,2.603750016056321,1.2837499999999997,-485.4116790593683,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0543_s_+1.320_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0543_s_+1.320_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0543_s_+1.320_sig_3.887.inp,39.641023449031245 +544,29,22,1.3199999999999998,3.958333333333333,2.639166666666666,1.3191666666666666,2.6391666871622,1.3191666666666666,-485.2282334758001,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0544_s_+1.320_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0544_s_+1.320_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0544_s_+1.320_sig_3.958.inp,43.87137802359083 +545,29,23,1.3199999999999998,4.029166666666666,2.6745833333333326,1.354583333333333,2.674583338943852,1.354583333333333,-485.04309408472955,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0545_s_+1.320_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0545_s_+1.320_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0545_s_+1.320_sig_4.029.inp,48.140792717105974 +546,29,24,1.3199999999999998,4.1,2.71,1.39,2.710000006896354,1.39,-484.8578351459999,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0546_s_+1.320_sig_4.100.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0546_s_+1.320_sig_4.100.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0546_s_+1.320_sig_4.100.inp,52.412964244428174 +547,30,11,1.4399999999999995,3.1791666666666663,2.309583333333333,0.8695833333333334,2.309583332682724,0.8695833333333332,-486.30004008349704,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0547_s_+1.440_sig_3.179.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0547_s_+1.440_sig_3.179.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0547_s_+1.440_sig_3.179.inp,19.154936789514352 +548,30,12,1.4399999999999995,3.25,2.3449999999999998,0.9050000000000002,2.3449999983520167,0.9050000000000001,-486.46195971936106,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0548_s_+1.440_sig_3.250.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0548_s_+1.440_sig_3.250.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0548_s_+1.440_sig_3.250.inp,15.42098223489958 +549,30,13,1.4399999999999995,3.320833333333333,2.380416666666666,0.9404166666666667,2.380416662963758,0.9404166666666666,-486.5331061112959,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0549_s_+1.440_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0549_s_+1.440_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0549_s_+1.440_sig_3.321.inp,13.780307879426895 +550,30,14,1.4399999999999995,3.3916666666666666,2.415833333333333,0.9758333333333336,2.4158333347569094,0.9758333333333334,-486.53604781456863,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0550_s_+1.440_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0550_s_+1.440_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0550_s_+1.440_sig_3.392.inp,13.71247060771583 +551,30,15,1.4399999999999995,3.4624999999999995,2.4512499999999995,1.01125,2.4512500026456343,1.01125,-486.4865303643904,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0551_s_+1.440_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0551_s_+1.440_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0551_s_+1.440_sig_3.462.inp,14.854369844577283 +552,30,16,1.4399999999999995,3.533333333333333,2.4866666666666664,1.0466666666666669,2.486666671070169,1.046666666666667,-486.3979494263933,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0552_s_+1.440_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0552_s_+1.440_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0552_s_+1.440_sig_3.533.inp,16.897094280814894 +553,30,17,1.4399999999999995,3.604166666666666,2.522083333333333,1.0820833333333333,2.522083340008987,1.0820833333333333,-486.28016062062466,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0553_s_+1.440_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0553_s_+1.440_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0553_s_+1.440_sig_3.604.inp,19.613367976933528 +554,30,18,1.4399999999999995,3.675,2.5574999999999997,1.1175000000000002,2.557500009320494,1.1175000000000002,-486.1407082951981,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0554_s_+1.440_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0554_s_+1.440_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0554_s_+1.440_sig_3.675.inp,22.829214176805795 +555,30,19,1.4399999999999995,3.7458333333333327,2.592916666666666,1.1529166666666666,2.5929166786967324,1.1529166666666664,-485.9853819652536,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0555_s_+1.440_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0555_s_+1.440_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0555_s_+1.440_sig_3.746.inp,26.411123523705015 +556,30,20,1.4399999999999995,3.8166666666666664,2.628333333333333,1.1883333333333335,2.628333347678148,1.1883333333333335,-485.81867558677783,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0556_s_+1.440_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0556_s_+1.440_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0556_s_+1.440_sig_3.817.inp,30.255462957100015 +557,30,21,1.4399999999999995,3.8874999999999993,2.6637499999999994,1.22375,2.6637500156169893,1.2237499999999997,-485.64412736605163,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0557_s_+1.440_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0557_s_+1.440_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0557_s_+1.440_sig_3.887.inp,34.28063952263903 +558,30,22,1.4399999999999995,3.958333333333333,2.6991666666666663,1.2591666666666668,2.699166681292166,1.2591666666666665,-485.46424623873935,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0558_s_+1.440_sig_3.958.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0558_s_+1.440_sig_3.958.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0558_s_+1.440_sig_3.958.inp,38.4287958041971 +559,30,23,1.4399999999999995,4.029166666666666,2.7345833333333327,1.2945833333333332,2.734583344115401,1.2945833333333332,-485.28045231476875,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0559_s_+1.440_sig_4.029.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0559_s_+1.440_sig_4.029.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0559_s_+1.440_sig_4.029.inp,42.66718329721773 +560,31,13,1.5599999999999996,3.320833333333333,2.4404166666666662,0.8804166666666666,2.440416668580848,0.8804166666666665,-486.32323349303374,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0560_s_+1.560_sig_3.321.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0560_s_+1.560_sig_3.321.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0560_s_+1.560_sig_3.321.inp,18.62008419603803 +561,31,14,1.5599999999999996,3.3916666666666666,2.475833333333333,0.9158333333333335,2.475833336291793,0.9158333333333335,-486.4447465601238,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0561_s_+1.560_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0561_s_+1.560_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0561_s_+1.560_sig_3.392.inp,15.817927015502 +562,31,15,1.5599999999999996,3.4624999999999995,2.5112499999999995,0.9512499999999999,2.5112500038597876,0.95125,-486.4840017218983,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0562_s_+1.560_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0562_s_+1.560_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0562_s_+1.560_sig_3.462.inp,14.912681710829997 +563,31,16,1.5599999999999996,3.533333333333333,2.5466666666666664,0.9866666666666668,2.546666670711957,0.9866666666666668,-486.4611645986298,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0563_s_+1.560_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0563_s_+1.560_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0563_s_+1.560_sig_3.533.inp,15.439318149874273 +564,31,17,1.5599999999999996,3.604166666666666,2.582083333333333,1.0220833333333332,2.5820833465649415,1.0220833333333332,-486.39165119556424,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0564_s_+1.560_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0564_s_+1.560_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0564_s_+1.560_sig_3.604.inp,17.042334897030454 +565,31,18,1.5599999999999996,3.675,2.6174999999999997,1.0575,2.617499987798193,1.0575,-486.28725090994567,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0565_s_+1.560_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0565_s_+1.560_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0565_s_+1.560_sig_3.675.inp,19.449862062641785 +566,31,19,1.5599999999999996,3.7458333333333327,2.652916666666666,1.0929166666666665,2.6529166552773478,1.0929166666666668,-486.15697782334735,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0566_s_+1.560_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0566_s_+1.560_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0566_s_+1.560_sig_3.746.inp,22.45403004048991 +567,31,20,1.5599999999999996,3.8166666666666664,2.688333333333333,1.1283333333333334,2.6883333273838774,1.1283333333333334,-486.0077255503407,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0567_s_+1.560_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0567_s_+1.560_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0567_s_+1.560_sig_3.817.inp,25.89586834259557 +568,31,21,1.5599999999999996,3.8874999999999993,2.7237499999999994,1.1637499999999998,2.7237499880392084,1.1637499999999996,-485.8447863250729,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0568_s_+1.560_sig_3.887.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0568_s_+1.560_sig_3.887.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0568_s_+1.560_sig_3.887.inp,29.653335181422946 +569,32,14,1.6799999999999997,3.3916666666666666,2.535833333333333,0.8558333333333334,2.5358333237492063,0.8558333333333336,-486.10439715768524,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0569_s_+1.680_sig_3.392.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0569_s_+1.680_sig_3.392.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0569_s_+1.680_sig_3.392.inp,23.666568686504238 +570,32,15,1.6799999999999997,3.4624999999999995,2.5712499999999996,0.8912499999999999,2.5712499962625714,0.8912499999999998,-486.28913106044814,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0570_s_+1.680_sig_3.462.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0570_s_+1.680_sig_3.462.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0570_s_+1.680_sig_3.462.inp,19.406504773115984 +571,32,16,1.6799999999999997,3.533333333333333,2.6066666666666665,0.9266666666666667,2.6066666583170544,0.9266666666666666,-486.37511263458833,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0571_s_+1.680_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0571_s_+1.680_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0571_s_+1.680_sig_3.533.inp,17.42372307613065 +572,32,17,1.6799999999999997,3.604166666666666,2.642083333333333,0.9620833333333332,2.6420833167756985,0.9620833333333332,-486.38655539185163,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0572_s_+1.680_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0572_s_+1.680_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0572_s_+1.680_sig_3.604.inp,17.159846892290183 +573,32,18,1.6799999999999997,3.675,2.6774999999999998,0.9975,2.677499993536948,0.9974999999999999,-486.34195513343286,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0573_s_+1.680_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0573_s_+1.680_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0573_s_+1.680_sig_3.675.inp,18.188353022328712 +574,32,19,1.6799999999999997,3.7458333333333327,2.712916666666666,1.0329166666666665,2.7129166897428907,1.0329166666666665,-486.2563458902951,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0574_s_+1.680_sig_3.746.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0574_s_+1.680_sig_3.746.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0574_s_+1.680_sig_3.746.inp,20.16254856461477 +575,32,20,1.6799999999999997,3.8166666666666664,2.748333333333333,1.0683333333333334,2.748333341198279,1.0683333333333331,-486.1387977179018,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0575_s_+1.680_sig_3.817.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0575_s_+1.680_sig_3.817.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0575_s_+1.680_sig_3.817.inp,22.873273124687245 +576,33,16,1.8,3.533333333333333,2.6666666666666665,0.8666666666666666,2.666666680134884,0.8666666666666665,-486.060089643887,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0576_s_+1.800_sig_3.533.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0576_s_+1.800_sig_3.533.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0576_s_+1.800_sig_3.533.inp,24.688323966941592 +577,33,17,1.8,3.604166666666666,2.702083333333333,0.902083333333333,2.702083323318109,0.902083333333333,-486.2047192680023,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0577_s_+1.800_sig_3.604.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0577_s_+1.800_sig_3.604.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0577_s_+1.800_sig_3.604.inp,21.353086453493912 +578,33,18,1.8,3.675,2.7375,0.9374999999999999,2.7374999897278776,0.9374999999999999,-486.259608483326,True,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/xyz/grid_0578_s_+1.800_sig_3.675.xyz,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_inputs/grid_0578_s_+1.800_sig_3.675.inp,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_relaxed/orca_engrad_inputs/grid_0578_s_+1.800_sig_3.675.inp,20.08731140117491 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/stationary_points.json b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/stationary_points.json new file mode 100644 index 0000000000000000000000000000000000000000..d1a2111b8bb6abd378df3322aac3cd48ec055b00 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/stationary_points.json @@ -0,0 +1,20 @@ +{ + "reactant": { + "q_nh": 1.0052107627392792, + "q_oh": 2.525047271189948, + "s": -1.5198365084506689, + "sigma": 3.5302580339292273 + }, + "product": { + "q_nh": 2.268981894761696, + "q_oh": 0.9658311220504712, + "s": 1.3031507727112248, + "sigma": 3.234813016812167 + }, + "ts": { + "q_nh": 1.3348248354527743, + "q_oh": 1.324860251741224, + "s": 0.00996458371155029, + "sigma": 2.6596850871939983 + } +} \ No newline at end of file diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/ts_xtb_saddle.json b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/ts_xtb_saddle.json new file mode 100644 index 0000000000000000000000000000000000000000..46499254ee00b54f5307a4bfc791aa2cc366225e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/diagnostics/ts_xtb_saddle.json @@ -0,0 +1,19 @@ +{ + "method": "GFN2-xTB Sella order-1 saddle", + "seed": "runs/glycine_pt_scan_n36/xyz/reference_ts.xyz", + "q_nh": 1.3348248354527743, + "q_oh": 1.324860251741224, + "s": 0.00996458371155029, + "sigma": 2.6596850871939983, + "n_imaginary": 1, + "lowest_freqs_cm1": [ + -1791.0207386789293, + -3.5015290270315735e-05, + -1.8063895480947972e-05, + -1.146715003925726e-05, + 1.508997219678165e-05, + 1.9078492916146392e-05 + ], + "softest_mode_pt_alignment": 0.9619865914879778, + "fmax_reached": 0.00847284144152444 +} \ No newline at end of file diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/h5/glycine_pt_dft_relaxed.h5 b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/h5/glycine_pt_dft_relaxed.h5 new file mode 100644 index 0000000000000000000000000000000000000000..d7c355181b04dad2a4f7745e3d2465f40c7abcd3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/h5/glycine_pt_dft_relaxed.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:35eeb559046d41fb17d6ec15b35acbcd77a7b3c7c09b63904aa9422a876080e5 +size 4398448 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/metadata.csv b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/metadata.csv new file mode 100644 index 0000000000000000000000000000000000000000..9bb756cb34e915f97ce26a2cc6fdf62285b53538 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/metadata.csv @@ -0,0 +1,580 @@ +name,job_id,atoms,source_path,source_format,charge,multiplicity,method,basis,energy_units,forces_units,hessian_units,geometry_source,grid_id,i_s,i_sigma,s,sigma,q_nh_target_angstrom,q_oh_target_angstrom,q_nh_xtb_angstrom,q_oh_xtb_angstrom,q_nh_angstrom,q_oh_angstrom,xtb_energy_ev,xtb_converged,energy_hartree,energy_relative_kcalmol,xyz_path,h5_path,h5_index,orca_output,terminated_normally,scf_converged +glycine_pt_dft_relaxed/grid_0000,grid_0000,10,xyz/grid_0000_s_-1.800_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,0,3,16,-1.8000000000000005,3.533333333333333,0.8666666666666665,2.666666666666667,0.8666666447293124,2.666666666666667,0.8666666533923711,2.666666730685682,-486.5125849604728,True,-284.331875922356,15.779390774923815,xyz/grid_0000_s_-1.800_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,0,raw/orca_outputs.tar.gz:orca_outputs/grid_0000_s_-1.800_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0001,grid_0001,10,xyz/grid_0001_s_-1.800_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,1,3,17,-1.8000000000000005,3.604166666666666,0.9020833333333328,2.7020833333333334,0.9020833246891882,2.702083333333334,0.9020833206902271,2.7020833406072255,-486.79128630168105,True,-284.342800416297,8.924167327607352,xyz/grid_0001_s_-1.800_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,1,raw/orca_outputs.tar.gz:orca_outputs/grid_0001_s_-1.800_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0002,grid_0002,10,xyz/grid_0002_s_-1.800_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,2,3,18,-1.8000000000000005,3.675,0.9374999999999998,2.7375,0.937499986994886,2.7375,0.9374999549705654,2.7374999859725917,-486.9555996804505,True,-284.349441745587,4.756670277756352,xyz/grid_0002_s_-1.800_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,2,raw/orca_outputs.tar.gz:orca_outputs/grid_0002_s_-1.800_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0003,grid_0003,10,xyz/grid_0003_s_-1.680_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,3,4,14,-1.6800000000000002,3.3916666666666666,0.8558333333333332,2.5358333333333336,0.8558333201224664,2.5358333333333336,0.8558332652137741,2.5358333670393907,-486.4339300696597,True,-284.329434775866,17.311233324983505,xyz/grid_0003_s_-1.680_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,3,raw/orca_outputs.tar.gz:orca_outputs/grid_0003_s_-1.680_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0004,grid_0004,10,xyz/grid_0004_s_-1.680_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,4,4,15,-1.6800000000000002,3.4624999999999995,0.8912499999999997,2.57125,0.8912499823722777,2.57125,0.8912499897594506,2.5712500249663357,-486.7665555306407,True,-284.342158544497,9.326947963231865,xyz/grid_0004_s_-1.680_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,4,raw/orca_outputs.tar.gz:orca_outputs/grid_0004_s_-1.680_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0005,grid_0005,10,xyz/grid_0005_s_-1.680_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,5,4,16,-1.6800000000000002,3.533333333333333,0.9266666666666664,2.6066666666666665,0.9266666613960376,2.6066666666666665,0.9266666802874418,2.6066666681790176,-486.96976669870526,True,-284.350283305726,4.228583317534735,xyz/grid_0005_s_-1.680_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,5,raw/orca_outputs.tar.gz:orca_outputs/grid_0005_s_-1.680_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0006,grid_0006,10,xyz/grid_0006_s_-1.680_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,6,4,17,-1.6800000000000002,3.604166666666666,0.962083333333333,2.642083333333333,0.9620833256629304,2.6420833333333333,0.9620833466000386,2.6420833642789128,-487.0763868002298,True,-284.354698256163,1.4581600908188896,xyz/grid_0006_s_-1.680_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,6,raw/orca_outputs.tar.gz:orca_outputs/grid_0006_s_-1.680_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0007,grid_0007,10,xyz/grid_0007_s_-1.680_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,7,4,18,-1.6800000000000002,3.675,0.9974999999999998,2.6775,0.997499989477411,2.6775000000000007,0.9974999814987741,2.6774999611343433,-487.1082258892473,True,-284.356129585831,0.559987163618048,xyz/grid_0007_s_-1.680_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,7,raw/orca_outputs.tar.gz:orca_outputs/grid_0007_s_-1.680_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0008,grid_0008,10,xyz/grid_0008_s_-1.680_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,8,4,19,-1.6800000000000002,3.7458333333333327,1.0329166666666665,2.712916666666666,1.0329166575640163,2.712916666666666,1.0329166719998464,2.7129166547331867,-487.0834567293607,True,-284.35516575232,1.1648018232130677,xyz/grid_0008_s_-1.680_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,8,raw/orca_outputs.tar.gz:orca_outputs/grid_0008_s_-1.680_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0009,grid_0009,10,xyz/grid_0009_s_-1.680_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,9,4,20,-1.6800000000000002,3.8166666666666655,1.0683333333333331,2.748333333333333,1.0683333191746622,2.748333333333333,1.0683333365824432,2.7483333223125626,-487.0134179673038,True,-284.352286835592,2.971349345059061,xyz/grid_0009_s_-1.680_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,9,raw/orca_outputs.tar.gz:orca_outputs/grid_0009_s_-1.680_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0010,grid_0010,10,xyz/grid_0010_s_-1.560_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,10,5,13,-1.56,3.320833333333333,0.8804166666666664,2.4404166666666667,0.8804166642150031,2.4404166666666662,0.8804166833439013,2.4404166781314736,-486.67721388394006,True,-284.338880477688,11.383965942492832,xyz/grid_0010_s_-1.560_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,10,raw/orca_outputs.tar.gz:orca_outputs/grid_0010_s_-1.560_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0011,grid_0011,10,xyz/grid_0011_s_-1.560_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,11,5,14,-1.56,3.3916666666666666,0.9158333333333332,2.475833333333333,0.9158333284134332,2.475833333333333,0.9158333296227689,2.4758333564226502,-486.9239364948904,True,-284.34866440919,5.244456231403646,xyz/grid_0011_s_-1.560_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,11,raw/orca_outputs.tar.gz:orca_outputs/grid_0011_s_-1.560_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0012,grid_0012,10,xyz/grid_0012_s_-1.560_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,12,5,15,-1.56,3.4624999999999995,0.9512499999999996,2.5112499999999995,0.9512499907973476,2.5112499999999995,0.9512499891151693,2.511250036291789,-487.06540254840553,True,-284.354453002996,1.6120587766251846,xyz/grid_0012_s_-1.560_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,12,raw/orca_outputs.tar.gz:orca_outputs/grid_0012_s_-1.560_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0013,grid_0013,10,xyz/grid_0013_s_-1.560_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,13,5,16,-1.56,3.533333333333333,0.9866666666666666,2.546666666666667,0.9866666776504726,2.5466666666666664,0.9866666446893321,2.5466667598114006,-487.13067697116975,True,-284.35702198218,0.0,xyz/grid_0013_s_-1.560_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,13,raw/orca_outputs.tar.gz:orca_outputs/grid_0013_s_-1.560_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0014,grid_0014,10,xyz/grid_0014_s_-1.560_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,14,5,17,-1.56,3.604166666666666,1.022083333333333,2.5820833333333333,1.0220833419944184,2.5820833333333333,1.0220833487197458,2.582083381617018,-487.1272979643993,True,-284.357003102563,0.011847138544479949,xyz/grid_0014_s_-1.560_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,14,raw/orca_outputs.tar.gz:orca_outputs/grid_0014_s_-1.560_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0015,grid_0015,10,xyz/grid_0015_s_-1.560_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,15,5,18,-1.56,3.675,1.0575,2.6175,1.0575000148736249,2.6174999999999997,1.0574999871962125,2.617500029486618,-487.0752417033663,True,-284.354908554435,1.326195932754198,xyz/grid_0015_s_-1.560_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,15,raw/orca_outputs.tar.gz:orca_outputs/grid_0015_s_-1.560_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0016,grid_0016,10,xyz/grid_0016_s_-1.560_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,16,5,19,-1.56,3.7458333333333327,1.0929166666666663,2.652916666666666,1.0929166432238966,2.6529166666666666,1.0929166548462659,2.6529167112271668,-486.9859362514133,True,-284.351160019564,3.6784370781407354,xyz/grid_0016_s_-1.560_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,16,raw/orca_outputs.tar.gz:orca_outputs/grid_0016_s_-1.560_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0017,grid_0017,10,xyz/grid_0017_s_-1.560_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,17,5,20,-1.56,3.8166666666666655,1.1283333333333332,2.688333333333333,1.1283333156448834,2.688333333333333,1.1283333294127638,2.688333328974335,-486.8683952215575,True,-284.346103545547,6.851422429168574,xyz/grid_0017_s_-1.560_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,17,raw/orca_outputs.tar.gz:orca_outputs/grid_0017_s_-1.560_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0018,grid_0018,10,xyz/grid_0018_s_-1.560_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,18,5,21,-1.56,3.8874999999999993,1.1637499999999996,2.72375,1.1637499910486968,2.72375,1.1637500136533125,2.723749974709548,-486.72974196944784,True,-284.340021095483,10.668217469852914,xyz/grid_0018_s_-1.560_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,18,raw/orca_outputs.tar.gz:orca_outputs/grid_0018_s_-1.560_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0019,grid_0019,10,xyz/grid_0019_s_-1.440_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,19,6,11,-1.4400000000000002,3.1791666666666663,0.869583333333333,2.3095833333333333,0.8695833272246521,2.3095833333333333,0.8695833303524011,2.3095833359771216,-486.5321456145524,True,-284.332907336966,15.132168335463458,xyz/grid_0019_s_-1.440_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,19,raw/orca_outputs.tar.gz:orca_outputs/grid_0019_s_-1.440_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0020,grid_0020,10,xyz/grid_0020_s_-1.440_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,20,6,12,-1.4400000000000002,3.25,0.905,2.345,0.9049999981363998,2.345,0.9050000233513897,2.344999950142672,-486.8277153822143,True,-284.344556325678,7.822317555422425,xyz/grid_0020_s_-1.440_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,20,raw/orca_outputs.tar.gz:orca_outputs/grid_0020_s_-1.440_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0021,grid_0021,10,xyz/grid_0021_s_-1.440_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,21,6,13,-1.4400000000000002,3.320833333333333,0.9404166666666663,2.380416666666666,0.9404166616103932,2.380416666666666,0.9404166900505546,2.3804166173870507,-487.0085224121404,True,-284.351898476171,3.215048561066319,xyz/grid_0021_s_-1.440_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,21,raw/orca_outputs.tar.gz:orca_outputs/grid_0021_s_-1.440_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0022,grid_0022,10,xyz/grid_0022_s_-1.440_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,22,6,14,-1.4400000000000002,3.3916666666666666,0.9758333333333332,2.415833333333333,0.9758333223006572,2.415833333333333,0.975833314278743,2.415833321749231,-487.1000570499793,True,-284.355763251316,0.7898655424792986,xyz/grid_0022_s_-1.440_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,22,raw/orca_outputs.tar.gz:orca_outputs/grid_0022_s_-1.440_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0023,grid_0023,10,xyz/grid_0023_s_-1.440_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,23,6,15,-1.4400000000000002,3.4624999999999995,1.0112499999999995,2.45125,1.0112499970716824,2.4512499999999995,1.0112499565101825,2.4512500302337124,-487.1223219939628,True,-284.356827472887,0.12205642415709962,xyz/grid_0023_s_-1.440_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,23,raw/orca_outputs.tar.gz:orca_outputs/grid_0023_s_-1.440_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0024,grid_0024,10,xyz/grid_0024_s_-1.440_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,24,6,16,-1.4400000000000002,3.533333333333333,1.0466666666666664,2.486666666666667,1.0466666609326538,2.486666666666667,1.0466666833586402,2.486666664669767,-487.0910300534021,True,-284.355638282199,0.8682848473595878,xyz/grid_0024_s_-1.440_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,24,raw/orca_outputs.tar.gz:orca_outputs/grid_0024_s_-1.440_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0025,grid_0025,10,xyz/grid_0025_s_-1.440_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,25,6,17,-1.4400000000000002,3.604166666666666,1.0820833333333328,2.522083333333333,1.082083348263588,2.522083333333333,1.082083326235636,2.5220833803620257,-487.0233541489175,True,-284.352646315414,2.7457723510137497,xyz/grid_0025_s_-1.440_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,25,raw/orca_outputs.tar.gz:orca_outputs/grid_0025_s_-1.440_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0026,grid_0026,10,xyz/grid_0026_s_-1.440_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,26,6,18,-1.4400000000000002,3.675,1.1174999999999995,2.5575,1.1174999941555193,2.557500000000001,1.1174999633927774,2.557500015886684,-486.91552839968233,True,-284.348220594797,5.522953967742219,xyz/grid_0026_s_-1.440_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,26,raw/orca_outputs.tar.gz:orca_outputs/grid_0026_s_-1.440_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0027,grid_0027,10,xyz/grid_0027_s_-1.440_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,27,6,19,-1.4400000000000002,3.7458333333333327,1.152916666666666,2.5929166666666665,1.152916648510994,2.5929166666666665,1.1529166108688949,2.5929167071671593,-486.7879176210527,True,-284.342672092934,9.004691453642724,xyz/grid_0027_s_-1.440_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,27,raw/orca_outputs.tar.gz:orca_outputs/grid_0027_s_-1.440_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0028,grid_0028,10,xyz/grid_0028_s_-1.440_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,28,6,20,-1.4400000000000002,3.8166666666666655,1.188333333333333,2.6283333333333334,1.1883333246644512,2.628333333333334,1.1883333223969803,2.6283332804776403,-486.6426735936483,True,-284.33623560819,13.043646610147736,xyz/grid_0028_s_-1.440_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,28,raw/orca_outputs.tar.gz:orca_outputs/grid_0028_s_-1.440_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0029,grid_0029,10,xyz/grid_0029_s_-1.440_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,29,6,21,-1.4400000000000002,3.8874999999999993,1.2237499999999994,2.66375,1.2237500061380835,2.66375,1.2237500197963886,2.6637500471811486,-486.4885749415295,True,-284.330409581566,16.699533512846997,xyz/grid_0029_s_-1.440_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,29,raw/orca_outputs.tar.gz:orca_outputs/grid_0029_s_-1.440_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0030,grid_0030,10,xyz/grid_0030_s_-1.440_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,30,6,22,-1.4400000000000002,3.958333333333333,1.2591666666666663,2.6991666666666667,1.2591666919151716,2.6991666666666667,1.2591667261584958,2.6991666697775196,-486.3214974082527,True,-284.323054465233,21.31493869466005,xyz/grid_0030_s_-1.440_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,30,raw/orca_outputs.tar.gz:orca_outputs/grid_0030_s_-1.440_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0031,grid_0031,10,xyz/grid_0031_s_-1.440_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,31,6,23,-1.4400000000000002,4.029166666666666,1.2945833333333328,2.734583333333333,1.294583356259566,2.734583333333333,1.2945833835027443,2.734583346516254,-486.1484490723468,True,-284.315371519752,26.136059772702925,xyz/grid_0031_s_-1.440_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,31,raw/orca_outputs.tar.gz:orca_outputs/grid_0031_s_-1.440_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0032,grid_0032,10,xyz/grid_0032_s_-1.320_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,32,7,9,-1.3200000000000005,3.0375,0.8587499999999997,2.17875,0.858750000146255,2.17875,0.8587499917424878,2.1787499547355997,-486.3209061673832,True,-284.324088512926,20.666063970671424,xyz/grid_0032_s_-1.320_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,32,raw/orca_outputs.tar.gz:orca_outputs/grid_0032_s_-1.320_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0033,grid_0033,10,xyz/grid_0033_s_-1.320_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,33,7,10,-1.3200000000000005,3.108333333333333,0.8941666666666663,2.2141666666666664,0.894166670151659,2.2141666666666664,0.8941667162602307,2.2141666297079876,-486.6719622450895,True,-284.337842007063,12.035616098228655,xyz/grid_0033_s_-1.320_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,33,raw/orca_outputs.tar.gz:orca_outputs/grid_0033_s_-1.320_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0034,grid_0034,10,xyz/grid_0034_s_-1.320_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,34,7,11,-1.3200000000000005,3.1791666666666663,0.929583333333333,2.2495833333333333,0.9295833329037974,2.2495833333333333,0.9295833728770012,2.2495833227788453,-486.8974194668469,True,-284.34694317357,6.324547890037259,xyz/grid_0034_s_-1.320_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,34,raw/orca_outputs.tar.gz:orca_outputs/grid_0034_s_-1.320_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0035,grid_0035,10,xyz/grid_0035_s_-1.320_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,35,7,12,-1.3200000000000005,3.25,0.965,2.285,0.9649999991214572,2.285,0.964999988664317,2.2849999854459297,-487.0257696396706,True,-284.352280394459,2.975391217037664,xyz/grid_0035_s_-1.320_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,35,raw/orca_outputs.tar.gz:orca_outputs/grid_0035_s_-1.320_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0036,grid_0036,10,xyz/grid_0036_s_-1.320_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,36,7,13,-1.3200000000000005,3.320833333333333,1.0004166666666665,2.3204166666666666,1.0004166625034665,2.3204166666666666,1.0004166821106184,2.320416670176509,-487.0775049630952,True,-284.354579136742,1.5329086560150793,xyz/grid_0036_s_-1.320_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,36,raw/orca_outputs.tar.gz:orca_outputs/grid_0036_s_-1.320_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0037,grid_0037,10,xyz/grid_0037_s_-1.320_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,37,7,14,-1.3200000000000005,3.3916666666666666,1.0358333333333332,2.355833333333333,1.0358333313755863,2.355833333333333,1.0358333210981063,2.3558333456447094,-487.0709821902844,True,-284.354430766567,1.6260123464944614,xyz/grid_0037_s_-1.320_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,37,raw/orca_outputs.tar.gz:orca_outputs/grid_0037_s_-1.320_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0038,grid_0038,10,xyz/grid_0038_s_-1.320_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,38,7,15,-1.3200000000000005,3.4624999999999995,1.0712499999999996,2.39125,1.0712499940027038,2.39125,1.0712499860283207,2.391249955190454,-487.0182458910409,True,-284.35231663287,2.95265127081966,xyz/grid_0038_s_-1.320_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,38,raw/orca_outputs.tar.gz:orca_outputs/grid_0038_s_-1.320_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0039,grid_0039,10,xyz/grid_0039_s_-1.320_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,39,7,16,-1.3200000000000005,3.533333333333333,1.1066666666666665,2.4266666666666667,1.1066666533943228,2.4266666666666663,1.106666633546759,2.426666591723075,-486.9305042300269,True,-284.348632838967,5.26426684545299,xyz/grid_0039_s_-1.320_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,39,raw/orca_outputs.tar.gz:orca_outputs/grid_0039_s_-1.320_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0040,grid_0040,10,xyz/grid_0040_s_-1.320_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,40,7,17,-1.3200000000000005,3.604166666666666,1.142083333333333,2.462083333333333,1.1420833296580664,2.4620833333333336,1.1420833694333734,2.462083355511611,-486.8161080162552,True,-284.343704068285,8.357117143892182,xyz/grid_0040_s_-1.320_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,40,raw/orca_outputs.tar.gz:orca_outputs/grid_0040_s_-1.320_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0041,grid_0041,10,xyz/grid_0041_s_-1.320_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,41,7,18,-1.3200000000000005,3.675,1.1774999999999998,2.4975,1.1774999932338115,2.4975,1.1774999949241105,2.497500001443276,-486.681673421194,True,-284.337803828514,12.059573499435208,xyz/grid_0041_s_-1.320_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,41,raw/orca_outputs.tar.gz:orca_outputs/grid_0041_s_-1.320_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0042,grid_0042,10,xyz/grid_0042_s_-1.320_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,42,7,19,-1.3200000000000005,3.7458333333333327,1.2129166666666662,2.5329166666666665,1.212916655194716,2.5329166666666665,1.2129166511621972,2.532916687898711,-486.53244059413225,True,-284.332865366824,15.15850499718287,xyz/grid_0042_s_-1.320_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,42,raw/orca_outputs.tar.gz:orca_outputs/grid_0042_s_-1.320_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0043,grid_0043,10,xyz/grid_0043_s_-1.320_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,43,7,20,-1.3200000000000005,3.8166666666666655,1.248333333333333,2.5683333333333334,1.2483333271197266,2.5683333333333334,1.2483332974920405,2.5683333697300244,-486.3734576023733,True,-284.325887598859,19.537120503032725,xyz/grid_0043_s_-1.320_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,43,raw/orca_outputs.tar.gz:orca_outputs/grid_0043_s_-1.320_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0044,grid_0044,10,xyz/grid_0044_s_-1.320_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,44,7,21,-1.3200000000000005,3.8874999999999993,1.2837499999999995,2.60375,1.2837499828475931,2.60375,1.2837499947765045,2.603750032954831,-486.2062645523315,True,-284.318517726404,24.161785291182728,xyz/grid_0044_s_-1.320_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,44,raw/orca_outputs.tar.gz:orca_outputs/grid_0044_s_-1.320_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0045,grid_0045,10,xyz/grid_0045_s_-1.320_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,45,7,22,-1.3200000000000005,3.958333333333333,1.3191666666666664,2.6391666666666667,1.319166658839939,2.639166666666666,1.319166653213627,2.6391666894727823,-486.03439748828674,True,-284.310883155044,28.952551150011722,xyz/grid_0045_s_-1.320_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,45,raw/orca_outputs.tar.gz:orca_outputs/grid_0045_s_-1.320_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0046,grid_0046,10,xyz/grid_0046_s_-1.320_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,46,7,23,-1.3200000000000005,4.029166666666666,1.3545833333333328,2.674583333333333,1.3545833190319876,2.6745833333333326,1.354583330892661,2.674583328700743,-485.85997338176657,True,-284.303089333871,33.84324777521123,xyz/grid_0046_s_-1.320_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,46,raw/orca_outputs.tar.gz:orca_outputs/grid_0046_s_-1.320_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0047,grid_0047,10,xyz/grid_0047_s_-1.320_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,47,7,24,-1.3200000000000005,4.1,1.3899999999999997,2.71,1.3900000069806953,2.7099999999999995,1.3900000244278137,2.7099999867277624,-485.6875258277075,True,-284.295215300837,38.784278103131854,xyz/grid_0047_s_-1.320_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,47,raw/orca_outputs.tar.gz:orca_outputs/grid_0047_s_-1.320_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0048,grid_0048,10,xyz/grid_0048_s_-1.200_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,48,8,8,-1.2000000000000002,2.9666666666666663,0.8833333333333331,2.083333333333333,0.8833333332370523,2.083333333333333,0.8833333357929508,2.0833333163085057,-486.4535831514058,True,-284.329199593995,17.45881217716725,xyz/grid_0048_s_-1.200_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,48,raw/orca_outputs.tar.gz:orca_outputs/grid_0048_s_-1.200_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0049,grid_0049,10,xyz/grid_0049_s_-1.200_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,49,8,9,-1.2000000000000002,3.0375,0.9187499999999996,2.11875,0.9187500001686284,2.1187499999999995,0.9187500236315626,2.11874994868029,-486.7298811193584,True,-284.340395262251,10.433424278063827,xyz/grid_0049_s_-1.200_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,49,raw/orca_outputs.tar.gz:orca_outputs/grid_0049_s_-1.200_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0050,grid_0050,10,xyz/grid_0050_s_-1.200_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,50,8,10,-1.2000000000000002,3.108333333333333,0.9541666666666664,2.154166666666667,0.9541666663552594,2.1541666666666663,0.9541666799180384,2.1541666720825083,-486.8996484096968,True,-284.347515801674,5.965218329692045,xyz/grid_0050_s_-1.200_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,50,raw/orca_outputs.tar.gz:orca_outputs/grid_0050_s_-1.200_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0051,grid_0051,10,xyz/grid_0051_s_-1.200_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,51,8,11,-1.2000000000000002,3.1791666666666663,0.989583333333333,2.189583333333333,0.9895833373415313,2.189583333333333,0.9895833643450493,2.189583341111791,-486.98532039239154,True,-284.351349916953,3.5592746674661053,xyz/grid_0051_s_-1.200_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,51,raw/orca_outputs.tar.gz:orca_outputs/grid_0051_s_-1.200_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0052,grid_0052,10,xyz/grid_0052_s_-1.200_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,52,8,12,-1.2000000000000002,3.25,1.025,2.225,1.0250000042583498,2.225,1.025000001664755,2.225000015629167,-487.0064600951808,True,-284.352527757993,2.8201682559053824,xyz/grid_0052_s_-1.200_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,52,raw/orca_outputs.tar.gz:orca_outputs/grid_0052_s_-1.200_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0053,grid_0053,10,xyz/grid_0053_s_-1.200_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,53,8,13,-1.2000000000000002,3.320833333333333,1.0604166666666663,2.2604166666666665,1.0604166673806177,2.260416666666667,1.0604166997324567,2.26041670008453,-486.9769811847986,True,-284.351584183109,3.4122704350974433,xyz/grid_0053_s_-1.200_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,53,raw/orca_outputs.tar.gz:orca_outputs/grid_0053_s_-1.200_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0054,grid_0054,10,xyz/grid_0054_s_-1.200_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,54,8,14,-1.2000000000000002,3.3916666666666666,1.0958333333333332,2.2958333333333334,1.0958333315478912,2.2958333333333334,1.0958333106540858,2.295833379184212,-486.9084289718608,True,-284.348928788378,5.078555786208784,xyz/grid_0054_s_-1.200_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,54,raw/orca_outputs.tar.gz:orca_outputs/grid_0054_s_-1.200_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0055,grid_0055,10,xyz/grid_0055_s_-1.200_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,55,8,15,-1.2000000000000002,3.4624999999999995,1.1312499999999996,2.33125,1.131249993315213,2.3312500000000003,1.131249985847989,2.331249976232521,-486.8099069444902,True,-284.344921957035,7.592880414890959,xyz/grid_0055_s_-1.200_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,55,raw/orca_outputs.tar.gz:orca_outputs/grid_0055_s_-1.200_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0056,grid_0056,10,xyz/grid_0056_s_-1.200_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,56,8,16,-1.2000000000000002,3.533333333333333,1.1666666666666663,2.3666666666666667,1.1666666620456558,2.3666666666666663,1.1666666542973343,2.3666666503553677,-486.6895484014682,True,-284.339851977748,10.774340450778594,xyz/grid_0056_s_-1.200_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,56,raw/orca_outputs.tar.gz:orca_outputs/grid_0056_s_-1.200_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0057,grid_0057,10,xyz/grid_0057_s_-1.200_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,57,8,17,-1.2000000000000002,3.604166666666666,1.202083333333333,2.402083333333333,1.2020833230010628,2.4020833333333327,1.202083318879442,2.4020833017686765,-486.5513291857045,True,-284.333956824753,14.473604806216231,xyz/grid_0057_s_-1.200_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,57,raw/orca_outputs.tar.gz:orca_outputs/grid_0057_s_-1.200_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0058,grid_0058,10,xyz/grid_0058_s_-1.200_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,58,8,18,-1.2000000000000002,3.675,1.2374999999999998,2.4375,1.2375000024106242,2.437500000000001,1.2375000134902674,2.437500009374802,-486.4013753958168,True,-284.327432950612,18.567397637295183,xyz/grid_0058_s_-1.200_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,58,raw/orca_outputs.tar.gz:orca_outputs/grid_0058_s_-1.200_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0059,grid_0059,10,xyz/grid_0059_s_-1.200_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,59,8,19,-1.2000000000000002,3.7458333333333327,1.2729166666666665,2.4729166666666664,1.272916674943542,2.4729166666666664,1.2729166874524978,2.4729166755228373,-486.2417530247528,True,-284.320443818259,22.953144404282792,xyz/grid_0059_s_-1.200_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,59,raw/orca_outputs.tar.gz:orca_outputs/grid_0059_s_-1.200_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0060,grid_0060,10,xyz/grid_0060_s_-1.200_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,60,8,20,-1.2000000000000002,3.8166666666666655,1.3083333333333331,2.5083333333333333,1.3083333274227542,2.5083333333333337,1.3083332953507374,2.508333395036329,-486.0761101407584,True,-284.313126488053,27.544838433382445,xyz/grid_0060_s_-1.200_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,60,raw/orca_outputs.tar.gz:orca_outputs/grid_0060_s_-1.200_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0061,grid_0061,10,xyz/grid_0061_s_-1.200_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,61,8,21,-1.2000000000000002,3.8874999999999993,1.3437499999999996,2.54375,1.343749994769665,2.5437499999999997,1.343749984433368,2.5437500704564866,-485.9068140420015,True,-284.30559601588,32.2702810661187,xyz/grid_0061_s_-1.200_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,61,raw/orca_outputs.tar.gz:orca_outputs/grid_0061_s_-1.200_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0062,grid_0062,10,xyz/grid_0062_s_-1.200_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,62,8,22,-1.2000000000000002,3.958333333333333,1.3791666666666664,2.5791666666666666,1.3791666549238375,2.5791666666666666,1.3791666466212893,2.579166701119992,-485.735365688672,True,-284.297941038247,37.07385205454666,xyz/grid_0062_s_-1.200_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,62,raw/orca_outputs.tar.gz:orca_outputs/grid_0062_s_-1.200_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0063,grid_0063,10,xyz/grid_0063_s_-1.200_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,63,8,23,-1.2000000000000002,4.029166666666666,1.4145833333333329,2.614583333333333,1.414583312246391,2.614583333333333,1.4145833322093735,2.6145833758125905,-485.5623311217689,True,-284.290224270303,41.916197048573295,xyz/grid_0063_s_-1.200_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,63,raw/orca_outputs.tar.gz:orca_outputs/grid_0063_s_-1.200_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0064,grid_0064,10,xyz/grid_0064_s_-1.200_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,64,8,24,-1.2000000000000002,4.1,1.4499999999999995,2.65,1.4499999921495177,2.65,1.449999992174738,2.650000062338182,-485.3886179936838,True,-284.282494639301,46.7666137333448,xyz/grid_0064_s_-1.200_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,64,raw/orca_outputs.tar.gz:orca_outputs/grid_0064_s_-1.200_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0065,grid_0065,10,xyz/grid_0065_s_-1.080_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,65,9,6,-1.08,2.825,0.8724999999999998,1.9525,0.8724999999786551,1.9525,0.8724999999885791,1.9525000322902961,-486.15379538768775,True,-284.315432090093,26.098051309865554,xyz/grid_0065_s_-1.080_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,65,raw/orca_outputs.tar.gz:orca_outputs/grid_0065_s_-1.080_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0066,grid_0066,10,xyz/grid_0066_s_-1.080_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,66,9,7,-1.08,2.895833333333333,0.9079166666666664,1.9879166666666663,0.9079166668794876,1.9879166666666668,0.9079166660671522,1.9879166532267367,-486.4929580941227,True,-284.328918441531,17.635238011964386,xyz/grid_0066_s_-1.080_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,66,raw/orca_outputs.tar.gz:orca_outputs/grid_0066_s_-1.080_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0067,grid_0067,10,xyz/grid_0067_s_-1.080_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,67,9,8,-1.08,2.9666666666666663,0.9433333333333332,2.023333333333333,0.9433333333450188,2.023333333333333,0.9433333356949813,2.023333361491927,-486.7139648384864,True,-284.339557875637,10.958892311781344,xyz/grid_0067_s_-1.080_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,67,raw/orca_outputs.tar.gz:orca_outputs/grid_0067_s_-1.080_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0068,grid_0068,10,xyz/grid_0068_s_-1.080_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,68,9,9,-1.08,3.0375,0.9787499999999998,2.05875,0.9787499999571958,2.05875,0.9787500019708105,2.0587500358365487,-486.8403592725495,True,-284.345072373414,7.498492712031863,xyz/grid_0068_s_-1.080_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,68,raw/orca_outputs.tar.gz:orca_outputs/grid_0068_s_-1.080_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0069,grid_0069,10,xyz/grid_0069_s_-1.080_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,69,9,10,-1.08,3.108333333333333,1.0141666666666664,2.0941666666666663,1.014166667356805,2.0941666666666663,1.0141666186616463,2.094166722046215,-486.89429671733535,True,-284.347680058605,5.862145549281793,xyz/grid_0069_s_-1.080_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,69,raw/orca_outputs.tar.gz:orca_outputs/grid_0069_s_-1.080_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0070,grid_0070,10,xyz/grid_0070_s_-1.080_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,70,9,11,-1.08,3.1791666666666663,1.049583333333333,2.129583333333333,1.0495833340701854,2.129583333333333,1.0495833348162062,2.129583369052346,-486.8926877113895,True,-284.347943456319,5.696860988313139,xyz/grid_0070_s_-1.080_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,70,raw/orca_outputs.tar.gz:orca_outputs/grid_0070_s_-1.080_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0071,grid_0071,10,xyz/grid_0071_s_-1.080_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,71,9,12,-1.08,3.25,1.085,2.165,1.0850000007552856,2.165,1.0849999711907958,2.1650000525806297,-486.84743822151626,True,-284.346332502049,6.707750055024597,xyz/grid_0071_s_-1.080_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,71,raw/orca_outputs.tar.gz:orca_outputs/grid_0071_s_-1.080_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0072,grid_0072,10,xyz/grid_0072_s_-1.080_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,72,9,13,-1.08,3.320833333333333,1.1204166666666664,2.2004166666666665,1.1204166621371168,2.2004166666666665,1.1204166953259578,2.2004167239364607,-486.7684121249979,True,-284.343209026604,8.667760488779642,xyz/grid_0072_s_-1.080_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,72,raw/orca_outputs.tar.gz:orca_outputs/grid_0072_s_-1.080_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0073,grid_0073,10,xyz/grid_0073_s_-1.080_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,73,9,14,-1.08,3.3916666666666666,1.1558333333333333,2.2358333333333333,1.1558333295580654,2.235833333333334,1.1558333382190094,2.2358333548699543,-486.6634720875848,True,-284.338892467755,11.37644206186813,xyz/grid_0073_s_-1.080_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,73,raw/orca_outputs.tar.gz:orca_outputs/grid_0073_s_-1.080_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0074,grid_0074,10,xyz/grid_0074_s_-1.080_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,74,9,15,-1.08,3.4624999999999995,1.1912499999999997,2.27125,1.1912499957847709,2.27125,1.1912500018587895,2.271250024467749,-486.53888482659295,True,-284.333638330585,14.673462914051617,xyz/grid_0074_s_-1.080_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,74,raw/orca_outputs.tar.gz:orca_outputs/grid_0074_s_-1.080_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0075,grid_0075,10,xyz/grid_0075_s_-1.080_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,75,9,16,-1.08,3.533333333333333,1.2266666666666666,2.306666666666666,1.2266666576010026,2.306666666666666,1.2266666700966762,2.306666699738347,-486.4003401465175,True,-284.327658461831,18.425887210856285,xyz/grid_0075_s_-1.080_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,75,raw/orca_outputs.tar.gz:orca_outputs/grid_0075_s_-1.080_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0076,grid_0076,10,xyz/grid_0076_s_-1.080_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,76,9,17,-1.08,3.604166666666666,1.262083333333333,2.342083333333333,1.2620833376300564,2.3420833333333326,1.2620833141982517,2.3420833733683852,-486.2503785077071,True,-284.321130295546,22.52237340293155,xyz/grid_0076_s_-1.080_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,76,raw/orca_outputs.tar.gz:orca_outputs/grid_0076_s_-1.080_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0077,grid_0077,10,xyz/grid_0077_s_-1.080_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,77,9,18,-1.08,3.675,1.2975,2.3775,1.2974999948121555,2.3775,1.2974999979607642,2.3775000211382897,-486.09284631688513,True,-284.314202315271,26.869746661621885,xyz/grid_0077_s_-1.080_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,77,raw/orca_outputs.tar.gz:orca_outputs/grid_0077_s_-1.080_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0078,grid_0078,10,xyz/grid_0078_s_-1.080_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,78,9,19,-1.08,3.7458333333333327,1.3329166666666663,2.4129166666666664,1.332916661769094,2.4129166666666664,1.3329166445398477,2.412916670103106,-485.930345825542,True,-284.306996844195,31.391248026911995,xyz/grid_0078_s_-1.080_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,78,raw/orca_outputs.tar.gz:orca_outputs/grid_0078_s_-1.080_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0079,grid_0079,10,xyz/grid_0079_s_-1.080_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,79,9,20,-1.08,3.8166666666666655,1.3683333333333332,2.4483333333333333,1.3683333205445958,2.4483333333333333,1.3683333406376532,2.448333349029055,-485.7647697921562,True,-284.299614305957,36.02386071389327,xyz/grid_0079_s_-1.080_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,79,raw/orca_outputs.tar.gz:orca_outputs/grid_0079_s_-1.080_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0080,grid_0080,10,xyz/grid_0080_s_-1.080_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,80,9,21,-1.08,3.8874999999999993,1.4037499999999996,2.48375,1.4037499956104886,2.48375,1.4037500121943913,2.4837499773084213,-485.5969171365545,True,-284.292128704506,40.72114654344405,xyz/grid_0080_s_-1.080_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,80,raw/orca_outputs.tar.gz:orca_outputs/grid_0080_s_-1.080_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0081,grid_0081,10,xyz/grid_0081_s_-1.080_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,81,9,22,-1.08,3.958333333333333,1.4391666666666665,2.5191666666666666,1.4391666586643057,2.5191666666666666,1.4391666975786161,2.519166608641321,-485.42754502191474,True,-284.284594006448,45.44924095904974,xyz/grid_0081_s_-1.080_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,81,raw/orca_outputs.tar.gz:orca_outputs/grid_0081_s_-1.080_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0082,grid_0082,10,xyz/grid_0082_s_-1.080_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,82,9,23,-1.08,4.029166666666666,1.474583333333333,2.554583333333333,1.4745833201675982,2.554583333333334,1.474583318795575,2.5545833418603183,-485.2578929238657,True,-284.27705997555,50.17691672542906,xyz/grid_0082_s_-1.080_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,82,raw/orca_outputs.tar.gz:orca_outputs/grid_0082_s_-1.080_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0083,grid_0083,10,xyz/grid_0083_s_-1.080_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,83,9,24,-1.08,4.1,1.5099999999999998,2.59,1.5099999808319151,2.59,1.510000002759631,2.5900000193735475,-485.08904303178,True,-284.269572373105,54.875458197682306,xyz/grid_0083_s_-1.080_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,83,raw/orca_outputs.tar.gz:orca_outputs/grid_0083_s_-1.080_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0084,grid_0084,10,xyz/grid_0084_s_-0.960_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,84,10,4,-0.9600000000000002,2.683333333333333,0.8616666666666665,1.8216666666666668,0.8616666671166542,1.821666666666667,0.8616666998899596,1.821666708837527,-485.77125551626017,True,-284.298642904803,36.633424141146655,xyz/grid_0084_s_-0.960_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,84,raw/orca_outputs.tar.gz:orca_outputs/grid_0084_s_-0.960_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0085,grid_0085,10,xyz/grid_0085_s_-0.960_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,85,10,5,-0.9600000000000002,2.7541666666666664,0.8970833333333331,1.8570833333333328,0.8970833333323743,1.857083333333333,0.8970833558597516,1.8570833576439414,-486.1777727948467,True,-284.314956256604,26.396641332301982,xyz/grid_0085_s_-0.960_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,85,raw/orca_outputs.tar.gz:orca_outputs/grid_0085_s_-0.960_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0086,grid_0086,10,xyz/grid_0086_s_-0.960_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,86,10,6,-0.9600000000000002,2.825,0.9324999999999998,1.8925,0.9324999999997567,1.8925,0.9325000046867923,1.8925000356070318,-486.4540296513184,True,-284.326362873546,19.238881134190155,xyz/grid_0086_s_-0.960_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,86,raw/orca_outputs.tar.gz:orca_outputs/grid_0086_s_-0.960_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0087,grid_0087,10,xyz/grid_0087_s_-0.960_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,87,10,7,-0.9600000000000002,2.895833333333333,0.9679166666666664,1.9279166666666665,0.9679166666665387,1.9279166666666665,0.9679166186077479,1.9279166905398766,-486.6280370704673,True,-284.333785546544,14.581083505061352,xyz/grid_0087_s_-0.960_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,87,raw/orca_outputs.tar.gz:orca_outputs/grid_0087_s_-0.960_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0088,grid_0088,10,xyz/grid_0088_s_-0.960_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,88,10,8,-0.9600000000000002,2.9666666666666663,1.003333333333333,1.9633333333333332,1.0033333333080643,1.9633333333333332,1.0033333485628662,1.9633333498325678,-486.72184729060166,True,-284.337975337816,11.951949787544965,xyz/grid_0088_s_-0.960_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,88,raw/orca_outputs.tar.gz:orca_outputs/grid_0088_s_-0.960_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0089,grid_0089,10,xyz/grid_0089_s_-0.960_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,89,10,9,-0.9600000000000002,3.0375,1.0387499999999998,1.99875,1.0387499999443577,1.99875,1.0387500039657658,1.9987499628231191,-486.7553723169456,True,-284.339544420764,10.967335372060449,xyz/grid_0089_s_-0.960_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,89,raw/orca_outputs.tar.gz:orca_outputs/grid_0089_s_-0.960_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0090,grid_0090,10,xyz/grid_0090_s_-0.960_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,90,10,10,-0.9600000000000002,3.108333333333333,1.0741666666666665,2.0341666666666667,1.0741666665697776,2.0341666666666667,1.0741666387531104,2.0341666514115166,-486.74128343976577,True,-284.341728536688,9.596781937319038,xyz/grid_0090_s_-0.960_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,90,raw/orca_outputs.tar.gz:orca_outputs/grid_0090_s_-0.960_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0091,grid_0091,10,xyz/grid_0091_s_-0.960_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,91,10,11,-0.9600000000000002,3.1791666666666663,1.1095833333333331,2.069583333333333,1.1095833339163443,2.069583333333333,1.109583357716281,2.069583270422359,-486.68530886548393,True,-284.339656993262,10.896695063057223,xyz/grid_0091_s_-0.960_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,91,raw/orca_outputs.tar.gz:orca_outputs/grid_0091_s_-0.960_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0092,grid_0092,10,xyz/grid_0092_s_-0.960_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,92,10,12,-0.9600000000000002,3.25,1.145,2.105,1.1450000013457786,2.105,1.1449999955756156,2.105000037699975,-486.6003975291562,True,-284.336242153776,13.039539192908087,xyz/grid_0092_s_-0.960_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,92,raw/orca_outputs.tar.gz:orca_outputs/grid_0092_s_-0.960_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0093,grid_0093,10,xyz/grid_0093_s_-0.960_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,93,10,13,-0.9600000000000002,3.320833333333333,1.1804166666666664,2.1404166666666664,1.1804166691414322,2.1404166666666664,1.180416634252724,2.1404166870576358,-486.4927599980108,True,-284.331762809002,15.85037047621343,xyz/grid_0093_s_-0.960_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,93,raw/orca_outputs.tar.gz:orca_outputs/grid_0093_s_-0.960_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0094,grid_0094,10,xyz/grid_0094_s_-0.960_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,94,10,14,-0.9600000000000002,3.3916666666666666,1.215833333333333,2.1758333333333333,1.215833330928464,2.1758333333333333,1.2158333488879798,2.175833378047213,-486.3685456056681,True,-284.326449727161,19.184379667910683,xyz/grid_0094_s_-0.960_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,94,raw/orca_outputs.tar.gz:orca_outputs/grid_0094_s_-0.960_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0095,grid_0095,10,xyz/grid_0095_s_-0.960_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,95,10,15,-0.9600000000000002,3.4624999999999995,1.2512499999999998,2.21125,1.2512499977869729,2.21125,1.2512500016665549,2.2112499980101563,-486.23080951919934,True,-284.320492330284,22.92270264896046,xyz/grid_0095_s_-0.960_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,95,raw/orca_outputs.tar.gz:orca_outputs/grid_0095_s_-0.960_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0096,grid_0096,10,xyz/grid_0096_s_-0.960_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,96,10,16,-0.9600000000000002,3.533333333333333,1.2866666666666666,2.2466666666666666,1.2866666645849507,2.2466666666666666,1.286666702047401,2.246666688662796,-486.0836764123614,True,-284.314049770998,26.965469638156787,xyz/grid_0096_s_-0.960_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,96,raw/orca_outputs.tar.gz:orca_outputs/grid_0096_s_-0.960_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0097,grid_0097,10,xyz/grid_0097_s_-0.960_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,97,10,17,-0.9600000000000002,3.604166666666666,1.322083333333333,2.282083333333333,1.322083330765326,2.282083333333333,1.3220833603934847,2.2820833937551255,-485.9300044824655,True,-284.307255486757,31.22894736885064,xyz/grid_0097_s_-0.960_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,97,raw/orca_outputs.tar.gz:orca_outputs/grid_0097_s_-0.960_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0098,grid_0098,10,xyz/grid_0098_s_-0.960_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,98,10,18,-0.9600000000000002,3.675,1.3575,2.3175,1.3574999960070546,2.3175,1.3575000008695037,2.3174999903461475,-485.7720455886042,True,-284.300220827218,35.64326287637388,xyz/grid_0098_s_-0.960_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,98,raw/orca_outputs.tar.gz:orca_outputs/grid_0098_s_-0.960_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0099,grid_0099,10,xyz/grid_0099_s_-0.960_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,99,10,19,-0.9600000000000002,3.7458333333333327,1.3929166666666664,2.3529166666666663,1.392916660074316,2.352916666666666,1.392916637450663,2.352916663853297,-485.6109760290856,True,-284.293028583009,40.15646425731106,xyz/grid_0099_s_-0.960_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,99,raw/orca_outputs.tar.gz:orca_outputs/grid_0099_s_-0.960_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0100,grid_0100,10,xyz/grid_0100_s_-0.960_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,100,10,20,-0.9600000000000002,3.8166666666666655,1.4283333333333332,2.388333333333333,1.428333321676603,2.3883333333333328,1.428333340190704,2.3883334106526735,-485.4474741181861,True,-284.285742025033,44.728848420553426,xyz/grid_0100_s_-0.960_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,100,raw/orca_outputs.tar.gz:orca_outputs/grid_0100_s_-0.960_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0101,grid_0101,10,xyz/grid_0101_s_-0.960_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,101,10,21,-0.9600000000000002,3.8874999999999993,1.4637499999999997,2.42375,1.4637499968591026,2.42375,1.4637499625496866,2.4237500272934946,-485.2827547842193,True,-284.278415325224,49.32642196433452,xyz/grid_0101_s_-0.960_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,101,raw/orca_outputs.tar.gz:orca_outputs/grid_0101_s_-0.960_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0102,grid_0102,10,xyz/grid_0102_s_-0.960_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,102,10,22,-0.9600000000000002,3.958333333333333,1.4991666666666663,2.4591666666666665,1.4991666613540775,2.4591666666666665,1.4991666390586451,2.4591666825052214,-485.1180352738632,True,-284.271098811856,53.91760341985269,xyz/grid_0102_s_-0.960_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,102,raw/orca_outputs.tar.gz:orca_outputs/grid_0102_s_-0.960_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0103,grid_0103,10,xyz/grid_0103_s_-0.960_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,103,10,23,-0.9600000000000002,4.029166666666666,1.534583333333333,2.494583333333333,1.5345833247349765,2.494583333333333,1.5345833312070714,2.494583421958434,-484.9542523017615,True,-284.263833782029,58.47647846565278,xyz/grid_0103_s_-0.960_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,103,raw/orca_outputs.tar.gz:orca_outputs/grid_0103_s_-0.960_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0104,grid_0104,10,xyz/grid_0104_s_-0.960_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,104,10,24,-0.9600000000000002,4.1,1.5699999999999998,2.53,1.5700000047645923,2.53,1.5700000021632192,2.529999992886136,-484.7929586936589,True,-284.256651485473,62.98343760006213,xyz/grid_0104_s_-0.960_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,104,raw/orca_outputs.tar.gz:orca_outputs/grid_0104_s_-0.960_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0105,grid_0105,10,xyz/grid_0105_s_-0.840_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,105,11,2,-0.8400000000000003,2.5416666666666665,0.8508333333333331,1.6908333333333334,0.8508333324739091,1.6908333333333332,0.8508333470342552,1.6908333275240606,-485.27516110052414,True,-284.276878414388,50.290848074693685,xyz/grid_0105_s_-0.840_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,105,raw/orca_outputs.tar.gz:orca_outputs/grid_0105_s_-0.840_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0106,grid_0106,10,xyz/grid_0106_s_-0.840_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,106,11,3,-0.8400000000000003,2.6125,0.8862499999999998,1.72625,0.886250000572928,1.72625,0.8862500118933896,1.7262499677992211,-485.76646210500286,True,-284.296677842772,37.86651918271477,xyz/grid_0106_s_-0.840_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,106,raw/orca_outputs.tar.gz:orca_outputs/grid_0106_s_-0.840_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0107,grid_0107,10,xyz/grid_0107_s_-0.840_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,107,11,4,-0.8400000000000003,2.683333333333333,0.9216666666666664,1.7616666666666667,0.921666666682592,1.7616666666666667,0.9216666941066727,1.7616666728742163,-486.1112288513964,True,-284.311026518628,28.862589142806176,xyz/grid_0107_s_-0.840_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,107,raw/orca_outputs.tar.gz:orca_outputs/grid_0107_s_-0.840_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0108,grid_0108,10,xyz/grid_0108_s_-0.840_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,108,11,5,-0.8400000000000003,2.7541666666666664,0.9570833333333332,1.7970833333333334,0.9570833333251864,1.7970833333333331,0.9570833512912051,1.7970833108146875,-486.3449559522406,True,-284.320936912549,22.643723065705625,xyz/grid_0108_s_-0.840_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,108,raw/orca_outputs.tar.gz:orca_outputs/grid_0108_s_-0.840_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0109,grid_0109,10,xyz/grid_0109_s_-0.840_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,109,11,6,-0.8400000000000003,2.825,0.9924999999999996,1.8325,0.9924999999999484,1.8325,0.9925000005497709,1.8325000293901224,-486.4887662275624,True,-284.32723376523,18.692388351578224,xyz/grid_0109_s_-0.840_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,109,raw/orca_outputs.tar.gz:orca_outputs/grid_0109_s_-0.840_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0110,grid_0110,10,xyz/grid_0110_s_-0.840_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,110,11,7,-0.8400000000000003,2.895833333333333,1.0279166666666664,1.867916666666667,1.0279166666595425,1.867916666666667,1.0279167067048083,1.8679166644558933,-486.5618005713176,True,-284.330599592376,16.580299929396528,xyz/grid_0110_s_-0.840_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,110,raw/orca_outputs.tar.gz:orca_outputs/grid_0110_s_-0.840_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0111,grid_0111,10,xyz/grid_0111_s_-0.840_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,111,11,8,-0.8400000000000003,2.9666666666666663,1.063333333333333,1.903333333333333,1.0633333333287176,1.9033333333333329,1.06333333915961,1.903333285280281,-486.5791911538209,True,-284.33157073068,15.970901443004774,xyz/grid_0111_s_-0.840_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,111,raw/orca_outputs.tar.gz:orca_outputs/grid_0111_s_-0.840_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0112,grid_0112,10,xyz/grid_0112_s_-0.840_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,112,11,9,-0.8400000000000003,3.0375,1.0987499999999997,1.93875,1.0987499999163262,1.9387500000000004,1.0987499947212676,1.938750037952451,-486.5542325860454,True,-284.334053779585,14.412764730560385,xyz/grid_0112_s_-0.840_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,112,raw/orca_outputs.tar.gz:orca_outputs/grid_0112_s_-0.840_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0113,grid_0113,10,xyz/grid_0113_s_-0.840_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,113,11,10,-0.8400000000000003,3.108333333333333,1.1341666666666663,1.9741666666666664,1.134166666249692,1.9741666666666668,1.1341666908963328,1.9741666606072104,-486.49401170757926,True,-284.331739886366,15.86475464746892,xyz/grid_0113_s_-0.840_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,113,raw/orca_outputs.tar.gz:orca_outputs/grid_0113_s_-0.840_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0114,grid_0114,10,xyz/grid_0114_s_-0.840_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,114,11,11,-0.8400000000000003,3.1791666666666663,1.169583333333333,2.009583333333333,1.1695833319996904,2.009583333333333,1.1695833492938252,2.0095833665920044,-486.40729755527246,True,-284.328202327065,18.084606623894107,xyz/grid_0114_s_-0.840_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,114,raw/orca_outputs.tar.gz:orca_outputs/grid_0114_s_-0.840_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0115,grid_0115,10,xyz/grid_0115_s_-0.840_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,115,11,12,-0.8400000000000003,3.25,1.2049999999999998,2.045,1.204999996857,2.0450000000000004,1.205000013744355,2.045000047113874,-486.30015918505774,True,-284.323695376224,20.912760975761504,xyz/grid_0115_s_-0.840_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,115,raw/orca_outputs.tar.gz:orca_outputs/grid_0115_s_-0.840_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0116,grid_0116,10,xyz/grid_0116_s_-0.840_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,116,11,13,-0.8400000000000003,3.320833333333333,1.2404166666666665,2.0804166666666664,1.240416666415424,2.080416666666666,1.2404166229640234,2.080416705507075,-486.1774514267185,True,-284.318429611142,24.21707845291667,xyz/grid_0116_s_-0.840_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,116,raw/orca_outputs.tar.gz:orca_outputs/grid_0116_s_-0.840_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0117,grid_0117,10,xyz/grid_0117_s_-0.840_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,117,11,14,-0.8400000000000003,3.3916666666666666,1.2758333333333332,2.1158333333333337,1.2758333306780278,2.115833333333333,1.2758333275050366,2.11583339734239,-486.0458874361936,True,-284.312579814434,27.887881308524513,xyz/grid_0117_s_-0.840_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,117,raw/orca_outputs.tar.gz:orca_outputs/grid_0117_s_-0.840_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0118,grid_0118,10,xyz/grid_0118_s_-0.840_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,118,11,15,-0.8400000000000003,3.4624999999999995,1.3112499999999996,2.15125,1.3112500061633985,2.15125,1.3112499647038849,2.151250050291007,-485.9052289437015,True,-284.306294295372,31.832104069318486,xyz/grid_0118_s_-0.840_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,118,raw/orca_outputs.tar.gz:orca_outputs/grid_0118_s_-0.840_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0119,grid_0119,10,xyz/grid_0119_s_-0.840_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,119,11,16,-0.8400000000000003,3.533333333333333,1.3466666666666665,2.1866666666666665,1.346666667756205,2.1866666666666665,1.3466666727608476,2.1866666882887658,-485.7570288796185,True,-284.299695945436,35.97263116736809,xyz/grid_0119_s_-0.840_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,119,raw/orca_outputs.tar.gz:orca_outputs/grid_0119_s_-0.840_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0120,grid_0120,10,xyz/grid_0120_s_-0.840_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,120,11,17,-0.8400000000000003,3.604166666666666,1.3820833333333329,2.222083333333333,1.3820833350655293,2.2220833333333325,1.382083378089448,2.2220834070166657,-485.6046193374359,True,-284.292881652264,40.24866469184096,xyz/grid_0120_s_-0.840_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,120,raw/orca_outputs.tar.gz:orca_outputs/grid_0120_s_-0.840_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0121,grid_0121,10,xyz/grid_0121_s_-0.840_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,121,11,18,-0.8400000000000003,3.675,1.4174999999999998,2.2575000000000003,1.4175000020953512,2.2575,1.4175000101775617,2.2575000279151847,-485.448758715587,True,-284.285919195067,44.61767254572058,xyz/grid_0121_s_-0.840_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,121,raw/orca_outputs.tar.gz:orca_outputs/grid_0121_s_-0.840_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0122,grid_0122,10,xyz/grid_0122_s_-0.840_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,122,11,19,-0.8400000000000003,3.7458333333333327,1.4529166666666662,2.2929166666666667,1.4529166685596164,2.292916666666667,1.4529166535350622,2.292916703259747,-485.29058598352657,True,-284.278865637503,49.0438467429841,xyz/grid_0122_s_-0.840_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,122,raw/orca_outputs.tar.gz:orca_outputs/grid_0122_s_-0.840_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0123,grid_0123,10,xyz/grid_0123_s_-0.840_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,123,11,20,-0.8400000000000003,3.8166666666666655,1.488333333333333,2.328333333333333,1.488333339532833,2.328333333333333,1.4883333441901807,2.32833337681902,-485.1314491403834,True,-284.271776856699,53.49212385704885,xyz/grid_0123_s_-0.840_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,123,raw/orca_outputs.tar.gz:orca_outputs/grid_0123_s_-0.840_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0124,grid_0124,10,xyz/grid_0124_s_-0.840_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,124,11,21,-0.8400000000000003,3.8874999999999993,1.5237499999999995,2.36375,1.5237499917723076,2.36375,1.5237500095306684,2.3637500064180657,-484.97242376253257,True,-284.264701648963,57.93188374233187,xyz/grid_0124_s_-0.840_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,124,raw/orca_outputs.tar.gz:orca_outputs/grid_0124_s_-0.840_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0125,grid_0125,10,xyz/grid_0125_s_-0.840_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,125,11,22,-0.8400000000000003,3.958333333333333,1.5591666666666664,2.399166666666667,1.5591666602350442,2.3991666666666664,1.5591666381146805,2.3991666767748594,-484.81435319252085,True,-284.257677560992,62.339565490780736,xyz/grid_0125_s_-0.840_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,125,raw/orca_outputs.tar.gz:orca_outputs/grid_0125_s_-0.840_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0126,grid_0126,10,xyz/grid_0126_s_-0.840_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,126,11,23,-0.8400000000000003,4.029166666666666,1.5945833333333328,2.4345833333333333,1.5945833243744725,2.4345833333333333,1.5945832867932086,2.4345833407481843,-484.6579343197742,True,-284.250726784437,66.70124363114873,xyz/grid_0126_s_-0.840_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,126,raw/orca_outputs.tar.gz:orca_outputs/grid_0126_s_-0.840_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0127,grid_0127,10,xyz/grid_0127_s_-0.840_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,127,11,24,-0.8400000000000003,4.1,1.6299999999999997,2.47,1.6300000038154547,2.47,1.6300000509607213,2.469999982959493,-484.5045930540999,True,-284.243875910368,71.00023201506967,xyz/grid_0127_s_-0.840_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,127,raw/orca_outputs.tar.gz:orca_outputs/grid_0127_s_-0.840_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0128,grid_0128,10,xyz/grid_0128_s_-0.720_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,128,12,1,-0.7200000000000002,2.470833333333333,0.8754166666666665,1.5954166666666667,0.8754166672824608,1.595416666666667,0.8754166909157278,1.5954166890841754,-485.2332514676356,True,-284.276036585156,50.81910389331795,xyz/grid_0128_s_-0.720_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,128,raw/orca_outputs.tar.gz:orca_outputs/grid_0128_s_-0.720_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0129,grid_0129,10,xyz/grid_0129_s_-0.720_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,129,12,2,-0.7200000000000002,2.5416666666666665,0.9108333333333332,1.6308333333333334,0.9108333345005204,1.6308333333333334,0.9108333596427047,1.6308333449029524,-485.6667344179263,True,-284.294176858384,39.4359105806731,xyz/grid_0129_s_-0.720_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,129,raw/orca_outputs.tar.gz:orca_outputs/grid_0129_s_-0.720_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0130,grid_0130,10,xyz/grid_0130_s_-0.720_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,130,12,3,-0.7200000000000002,2.6125,0.9462499999999998,1.66625,0.9462499998759236,1.66625,0.946249991286845,1.6662499890347455,-485.97047839550095,True,-284.303996294042,33.27412167531467,xyz/grid_0130_s_-0.720_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,130,raw/orca_outputs.tar.gz:orca_outputs/grid_0130_s_-0.720_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0131,grid_0131,10,xyz/grid_0131_s_-0.720_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,131,12,4,-0.7200000000000002,2.683333333333333,0.9816666666666664,1.7016666666666669,0.9816666668834252,1.7016666666666669,0.981666660733899,1.7016666691010958,-486.1752904605769,True,-284.312958291033,27.65038365694318,xyz/grid_0131_s_-0.720_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,131,raw/orca_outputs.tar.gz:orca_outputs/grid_0131_s_-0.720_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0132,grid_0132,10,xyz/grid_0132_s_-0.720_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,132,12,5,-0.7200000000000002,2.7541666666666664,1.0170833333333331,1.737083333333333,1.0170833333386249,1.7370833333333335,1.017083338696841,1.7370833551269387,-486.29740694903927,True,-284.318590717671,24.115982579640672,xyz/grid_0132_s_-0.720_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,132,raw/orca_outputs.tar.gz:orca_outputs/grid_0132_s_-0.720_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0133,grid_0133,10,xyz/grid_0133_s_-0.720_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,133,12,6,-0.7200000000000002,2.825,1.0524999999999998,1.7725,1.0525000001631042,1.7725000000000002,1.0524999912078454,1.7724999852936374,-486.359272015784,True,-284.321495903891,22.29295070267003,xyz/grid_0133_s_-0.720_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,133,raw/orca_outputs.tar.gz:orca_outputs/grid_0133_s_-0.720_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0134,grid_0134,10,xyz/grid_0134_s_-0.720_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,134,12,7,-0.7200000000000002,2.895833333333333,1.0879166666666664,1.8079166666666664,1.087916666667008,1.8079166666666668,1.0879167024794556,1.807916652044174,-486.37084112172914,True,-284.322188322247,21.85845162427627,xyz/grid_0134_s_-0.720_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,134,raw/orca_outputs.tar.gz:orca_outputs/grid_0134_s_-0.720_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0135,grid_0135,10,xyz/grid_0135_s_-0.720_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,135,12,8,-0.7200000000000002,2.9666666666666663,1.123333333333333,1.8433333333333333,1.1233333333327626,1.8433333333333333,1.1233333266315622,1.8433333536105536,-486.342726614209,True,-284.321084160375,22.551323659842154,xyz/grid_0135_s_-0.720_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,135,raw/orca_outputs.tar.gz:orca_outputs/grid_0135_s_-0.720_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0136,grid_0136,10,xyz/grid_0136_s_-0.720_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,136,12,9,-0.7200000000000002,3.0375,1.1587499999999995,1.87875,1.1587499999484818,1.87875,1.1587499962214651,1.8787500059051472,-486.28421091008687,True,-284.322741739108,21.5111773008864,xyz/grid_0136_s_-0.720_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,136,raw/orca_outputs.tar.gz:orca_outputs/grid_0136_s_-0.720_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0137,grid_0137,10,xyz/grid_0137_s_-0.720_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,137,12,10,-0.7200000000000002,3.108333333333333,1.1941666666666664,1.9141666666666663,1.1941666663292487,1.9141666666666668,1.1941667227703416,1.9141666693852815,-486.20053313121593,True,-284.319248675066,23.703108080753264,xyz/grid_0137_s_-0.720_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,137,raw/orca_outputs.tar.gz:orca_outputs/grid_0137_s_-0.720_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0138,grid_0138,10,xyz/grid_0138_s_-0.720_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,138,12,11,-0.7200000000000002,3.1791666666666663,1.229583333333333,1.9495833333333328,1.229583332229708,1.9495833333333332,1.2295833883472982,1.9495833505444322,-486.0979130150199,True,-284.314848029176,26.46455506870818,xyz/grid_0138_s_-0.720_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,138,raw/orca_outputs.tar.gz:orca_outputs/grid_0138_s_-0.720_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0139,grid_0139,10,xyz/grid_0139_s_-0.720_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,139,12,12,-0.7200000000000002,3.25,1.265,1.985,1.264999997523777,1.985,1.2650000353212663,1.9850000280775957,-485.9807446792497,True,-284.309739108947,29.670450914650843,xyz/grid_0139_s_-0.720_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,139,raw/orca_outputs.tar.gz:orca_outputs/grid_0139_s_-0.720_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0140,grid_0140,10,xyz/grid_0140_s_-0.720_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,140,12,13,-0.7200000000000002,3.320833333333333,1.3004166666666663,2.0204166666666667,1.3004166649189626,2.020416666666667,1.3004166939606951,2.020416713120521,-485.8531169308727,True,-284.304087299022,33.21701518818232,xyz/grid_0140_s_-0.720_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,140,raw/orca_outputs.tar.gz:orca_outputs/grid_0140_s_-0.720_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0141,grid_0141,10,xyz/grid_0141_s_-0.720_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,141,12,14,-0.7200000000000002,3.3916666666666666,1.3358333333333332,2.055833333333333,1.3358333313571054,2.055833333333334,1.335833317528825,2.0558333716817274,-485.7170660604633,True,-284.298028720482,37.01883062137393,xyz/grid_0141_s_-0.720_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,141,raw/orca_outputs.tar.gz:orca_outputs/grid_0141_s_-0.720_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0142,grid_0142,10,xyz/grid_0142_s_-0.720_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,142,12,15,-0.7200000000000002,3.4624999999999995,1.3712499999999996,2.09125,1.371249999403532,2.09125,1.3712500095752804,2.091249970483029,-485.57520223674254,True,-284.291674427508,41.0062096635553,xyz/grid_0142_s_-0.720_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,142,raw/orca_outputs.tar.gz:orca_outputs/grid_0142_s_-0.720_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0143,grid_0143,10,xyz/grid_0143_s_-0.720_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,143,12,16,-0.7200000000000002,3.533333333333333,1.4066666666666665,2.126666666666667,1.4066666712574067,2.126666666666667,1.40666668301807,2.126666638625878,-485.42858768327807,True,-284.28511022181,45.125310928748156,xyz/grid_0143_s_-0.720_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,143,raw/orca_outputs.tar.gz:orca_outputs/grid_0143_s_-0.720_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0144,grid_0144,10,xyz/grid_0144_s_-0.720_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,144,12,17,-0.7200000000000002,3.604166666666666,1.442083333333333,2.1620833333333334,1.442083330722895,2.1620833333333334,1.4420833607149472,2.1620833399386843,-485.2811832532573,True,-284.278402852443,49.33424875258553,xyz/grid_0144_s_-0.720_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,144,raw/orca_outputs.tar.gz:orca_outputs/grid_0144_s_-0.720_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0145,grid_0145,10,xyz/grid_0145_s_-0.720_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,145,12,18,-0.7200000000000002,3.675,1.4774999999999998,2.1975,1.4775000081451377,2.1975,1.4774999978216692,2.197500029818045,-485.13108844745534,True,-284.271610551099,53.59648219662333,xyz/grid_0145_s_-0.720_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,145,raw/orca_outputs.tar.gz:orca_outputs/grid_0145_s_-0.720_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0146,grid_0146,10,xyz/grid_0146_s_-0.720_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,146,12,19,-0.7200000000000002,3.7458333333333327,1.5129166666666662,2.232916666666666,1.512916668023856,2.2329166666666658,1.5129166294966638,2.23291666820521,-484.9782816037516,True,-284.264784541795,57.87986770493038,xyz/grid_0146_s_-0.720_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,146,raw/orca_outputs.tar.gz:orca_outputs/grid_0146_s_-0.720_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0147,grid_0147,10,xyz/grid_0147_s_-0.720_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,147,12,20,-0.7200000000000002,3.8166666666666655,1.5483333333333331,2.268333333333333,1.5483333354155746,2.268333333333333,1.5483333786739417,2.268333317888584,-484.8255555061133,True,-284.257972743406,62.15433572942348,xyz/grid_0147_s_-0.720_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,147,raw/orca_outputs.tar.gz:orca_outputs/grid_0147_s_-0.720_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0148,grid_0148,10,xyz/grid_0148_s_-0.720_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,148,12,21,-0.7200000000000002,3.8874999999999993,1.5837499999999995,2.30375,1.583750002744335,2.30375,1.5837500491356529,2.3037500233049535,-484.6737114096624,True,-284.251202715134,66.40259260977922,xyz/grid_0148_s_-0.720_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,148,raw/orca_outputs.tar.gz:orca_outputs/grid_0148_s_-0.720_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0149,grid_0149,10,xyz/grid_0149_s_-0.720_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,149,12,22,-0.7200000000000002,3.958333333333333,1.6191666666666664,2.3391666666666664,1.6191666704166323,2.339166666666666,1.6191666866948489,2.339166640094137,-484.5234213727913,True,-284.244498170168,70.6097580952254,xyz/grid_0149_s_-0.720_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,149,raw/orca_outputs.tar.gz:orca_outputs/grid_0149_s_-0.720_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0150,grid_0150,10,xyz/grid_0150_s_-0.720_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,150,12,23,-0.7200000000000002,4.029166666666666,1.6545833333333329,2.374583333333333,1.6545833384390414,2.374583333333333,1.6545833493986115,2.3745833779892314,-484.3752498610353,True,-284.237884920006,74.75963522622374,xyz/grid_0150_s_-0.720_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,150,raw/orca_outputs.tar.gz:orca_outputs/grid_0150_s_-0.720_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0151,grid_0151,10,xyz/grid_0151_s_-0.720_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,151,12,24,-0.7200000000000002,4.1,1.6899999999999995,2.41,1.6900000061612372,2.41,1.6900000012698562,2.4100000209452697,-484.2296745584054,True,-284.231375885235,78.8441162120322,xyz/grid_0151_s_-0.720_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,151,raw/orca_outputs.tar.gz:orca_outputs/grid_0151_s_-0.720_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0152,grid_0152,10,xyz/grid_0152_s_-0.600_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,152,13,0,-0.6000000000000001,2.4,0.8999999999999999,1.5,0.9000000063362843,1.5,0.9000000117690982,1.5000000729290526,-485.0865853112248,True,-284.267988356464,55.86944364698616,xyz/grid_0152_s_-0.600_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,152,raw/orca_outputs.tar.gz:orca_outputs/grid_0152_s_-0.600_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0153,grid_0153,10,xyz/grid_0153_s_-0.600_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,153,13,1,-0.6000000000000001,2.470833333333333,0.9354166666666666,1.5354166666666669,0.9354166699066732,1.5354166666666669,0.9354166674633868,1.5354166533716238,-485.4829613533163,True,-284.285249267164,45.03805865179511,xyz/grid_0153_s_-0.600_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,153,raw/orca_outputs.tar.gz:orca_outputs/grid_0153_s_-0.600_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0154,grid_0154,10,xyz/grid_0154_s_-0.600_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,154,13,2,-0.6000000000000001,2.5416666666666665,0.9708333333333332,1.5708333333333333,0.9708333336419516,1.5708333333333329,0.9708333092957466,1.5708333958930347,-485.7643969236452,True,-284.297790613708,37.16824487791024,xyz/grid_0154_s_-0.600_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,154,raw/orca_outputs.tar.gz:orca_outputs/grid_0154_s_-0.600_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0155,grid_0155,10,xyz/grid_0155_s_-0.600_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,155,13,3,-0.6000000000000001,2.6125,1.00625,1.60625,1.0062500005456554,1.60625,1.0062500074836804,1.6062500084578717,-485.9543834368574,True,-284.306474777864,31.71884959568682,xyz/grid_0155_s_-0.600_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,155,raw/orca_outputs.tar.gz:orca_outputs/grid_0155_s_-0.600_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0156,grid_0156,10,xyz/grid_0156_s_-0.600_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,156,13,4,-0.6000000000000001,2.683333333333333,1.0416666666666663,1.6416666666666666,1.0416666685843377,1.6416666666666666,1.0416666755361808,1.6416666593422917,-486.069755250069,True,-284.312008285165,28.24652133952362,xyz/grid_0156_s_-0.600_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,156,raw/orca_outputs.tar.gz:orca_outputs/grid_0156_s_-0.600_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0157,grid_0157,10,xyz/grid_0157_s_-0.600_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,157,13,5,-0.6000000000000001,2.7541666666666664,1.0770833333333332,1.6770833333333333,1.0770833333497567,1.6770833333333333,1.0770833383206226,1.677083256354708,-486.1285448620195,True,-284.311050541049,28.847514846055482,xyz/grid_0157_s_-0.600_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,157,raw/orca_outputs.tar.gz:orca_outputs/grid_0157_s_-0.600_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0158,grid_0158,10,xyz/grid_0158_s_-0.600_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,158,13,6,-0.6000000000000001,2.825,1.1124999999999998,1.7125,1.1125000000042962,1.7125,1.1125000093092017,1.7124999922802149,-486.1383704283779,True,-284.311758244178,28.40342442776902,xyz/grid_0158_s_-0.600_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,158,raw/orca_outputs.tar.gz:orca_outputs/grid_0158_s_-0.600_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0159,grid_0159,10,xyz/grid_0159_s_-0.600_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,159,13,7,-0.6000000000000001,2.895833333333333,1.1479166666666665,1.7479166666666666,1.1479166666959424,1.7479166666666666,1.1479166557103215,1.7479166586982704,-486.1142529229168,True,-284.310754528872,29.033265291554013,xyz/grid_0159_s_-0.600_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,159,raw/orca_outputs.tar.gz:orca_outputs/grid_0159_s_-0.600_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0160,grid_0160,10,xyz/grid_0160_s_-0.600_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,160,13,8,-0.6000000000000001,2.9666666666666663,1.1833333333333331,1.7833333333333332,1.1833333333332678,1.7833333333333334,1.1833333197179723,1.7833333316721933,-486.0617529410039,True,-284.308359982341,30.535865925828496,xyz/grid_0160_s_-0.600_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,160,raw/orca_outputs.tar.gz:orca_outputs/grid_0160_s_-0.600_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0161,grid_0161,10,xyz/grid_0161_s_-0.600_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,161,13,9,-0.6000000000000001,3.0375,1.2187499999999998,1.81875,1.2187499999880822,1.81875,1.2187500007323024,1.8187499959349744,-485.9850642744838,True,-284.304841212077,32.74392760354548,xyz/grid_0161_s_-0.600_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,161,raw/orca_outputs.tar.gz:orca_outputs/grid_0161_s_-0.600_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0162,grid_0162,10,xyz/grid_0162_s_-0.600_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,162,13,10,-0.6000000000000001,3.108333333333333,1.2541666666666664,1.8541666666666663,1.2541666665523596,1.8541666666666667,1.2541666881360471,1.854166665952692,-485.8902103544837,True,-284.305410603855,32.386628868387454,xyz/grid_0162_s_-0.600_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,162,raw/orca_outputs.tar.gz:orca_outputs/grid_0162_s_-0.600_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0163,grid_0163,10,xyz/grid_0163_s_-0.600_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,163,13,11,-0.6000000000000001,3.1791666666666663,1.289583333333333,1.8895833333333327,1.289583332924217,1.8895833333333327,1.2895833517453852,1.8895833201746286,-485.7812552477879,True,-284.300566040665,35.42663816783087,xyz/grid_0163_s_-0.600_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,163,raw/orca_outputs.tar.gz:orca_outputs/grid_0163_s_-0.600_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0164,grid_0164,10,xyz/grid_0164_s_-0.600_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,164,13,12,-0.6000000000000001,3.25,1.325,1.925,1.3249999992915822,1.9250000000000005,1.3250000371716273,1.9250000053725767,-485.6615815726177,True,-284.295195612449,38.79663275314477,xyz/grid_0164_s_-0.600_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,164,raw/orca_outputs.tar.gz:orca_outputs/grid_0164_s_-0.600_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0165,grid_0165,10,xyz/grid_0165_s_-0.600_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,165,13,13,-0.6000000000000001,3.320833333333333,1.3604166666666664,1.9604166666666665,1.360416664577962,1.960416666666667,1.3604166811479452,1.9604166662727902,-485.53388353337465,True,-284.2894271457,42.41640028894471,xyz/grid_0165_s_-0.600_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,165,raw/orca_outputs.tar.gz:orca_outputs/grid_0165_s_-0.600_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0166,grid_0166,10,xyz/grid_0166_s_-0.600_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,166,13,14,-0.6000000000000001,3.3916666666666666,1.3958333333333333,1.9958333333333331,1.3958333367757945,1.995833333333333,1.3958334511775234,1.995833323756729,-485.3997198273913,True,-284.277107116644,50.14733524232584,xyz/grid_0166_s_-0.600_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,166,raw/orca_outputs.tar.gz:orca_outputs/grid_0166_s_-0.600_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0167,grid_0167,10,xyz/grid_0167_s_-0.600_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,167,13,15,-0.6000000000000001,3.4624999999999995,1.4312499999999997,2.03125,1.4312500006800375,2.0312500000000004,1.4312500169416276,2.031249989369586,-485.2602071710039,True,-284.277089174528,50.15859409011119,xyz/grid_0167_s_-0.600_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,167,raw/orca_outputs.tar.gz:orca_outputs/grid_0167_s_-0.600_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0168,grid_0168,10,xyz/grid_0168_s_-0.600_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,168,13,16,-0.6000000000000001,3.533333333333333,1.4666666666666666,2.0666666666666664,1.4666666675024165,2.066666666666666,1.4666666314740058,2.0666666565379863,-485.11748883526894,True,-284.270660015155,54.192952506929664,xyz/grid_0168_s_-0.600_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,168,raw/orca_outputs.tar.gz:orca_outputs/grid_0168_s_-0.600_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0169,grid_0169,10,xyz/grid_0169_s_-0.600_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,169,13,17,-0.6000000000000001,3.604166666666666,1.502083333333333,2.102083333333333,1.5020833354734429,2.1020833333333324,1.5020833767579815,2.102083365721699,-484.97206197162313,True,-284.264148889864,58.27874531385208,xyz/grid_0169_s_-0.600_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,169,raw/orca_outputs.tar.gz:orca_outputs/grid_0169_s_-0.600_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0170,grid_0170,10,xyz/grid_0170_s_-0.600_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,170,13,18,-0.6000000000000001,3.675,1.5375,2.1375,1.5374999961912603,2.1375,1.5374999937450191,2.1375000327599034,-484.82820131266567,True,-284.257599440532,62.388586819577604,xyz/grid_0170_s_-0.600_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,170,raw/orca_outputs.tar.gz:orca_outputs/grid_0170_s_-0.600_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0171,grid_0171,10,xyz/grid_0171_s_-0.600_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,171,13,19,-0.6000000000000001,3.7458333333333327,1.5729166666666663,2.1729166666666666,1.572916668731918,2.1729166666666666,1.5729166710574718,2.1729167141045553,-484.6838584330297,True,-284.251051158696,66.49769571049642,xyz/grid_0171_s_-0.600_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,171,raw/orca_outputs.tar.gz:orca_outputs/grid_0171_s_-0.600_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0172,grid_0172,10,xyz/grid_0172_s_-0.600_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,172,13,20,-0.6000000000000001,3.8166666666666655,1.6083333333333332,2.208333333333333,1.6083333365308516,2.208333333333333,1.6083333391699208,2.2083333619427266,-484.5385205255757,True,-284.24453527262,70.5864759550947,xyz/grid_0172_s_-0.600_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,172,raw/orca_outputs.tar.gz:orca_outputs/grid_0172_s_-0.600_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0173,grid_0173,10,xyz/grid_0173_s_-0.600_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,173,13,21,-0.6000000000000001,3.8874999999999993,1.6437499999999996,2.2437499999999995,1.6437500045830833,2.2437499999999995,1.6437500720561844,2.243750021302165,-484.3945703901677,True,-284.23807900889,74.63784261272056,xyz/grid_0173_s_-0.600_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,173,raw/orca_outputs.tar.gz:orca_outputs/grid_0173_s_-0.600_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0174,grid_0174,10,xyz/grid_0174_s_-0.600_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,174,13,22,-0.6000000000000001,3.958333333333333,1.6791666666666665,2.279166666666667,1.6791666730979653,2.279166666666667,1.6791666801027534,2.279166700770288,-484.2525728112592,True,-284.231704306972,78.63802846058837,xyz/grid_0174_s_-0.600_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,174,raw/orca_outputs.tar.gz:orca_outputs/grid_0174_s_-0.600_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0175,grid_0175,10,xyz/grid_0175_s_-0.600_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,175,13,23,-0.6000000000000001,4.029166666666666,1.714583333333333,2.314583333333333,1.714583341978967,2.3145833333333337,1.7145833854473709,2.3145833930405497,-484.1129989280774,True,-284.225426738799,82.57726196322568,xyz/grid_0175_s_-0.600_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,175,raw/orca_outputs.tar.gz:orca_outputs/grid_0175_s_-0.600_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0176,grid_0176,10,xyz/grid_0176_s_-0.600_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,176,13,24,-0.6000000000000001,4.1,1.7499999999999998,2.35,1.7500000109963003,2.35,1.7500000061280667,2.3500000163826713,-483.9762419175798,True,-284.219257066302,86.44878990694758,xyz/grid_0176_s_-0.600_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,176,raw/orca_outputs.tar.gz:orca_outputs/grid_0176_s_-0.600_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0177,grid_0177,10,xyz/grid_0177_s_-0.480_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,177,14,0,-0.4800000000000002,2.4,0.96,1.44,0.9600000040936412,1.4399999999999995,0.9599999529864057,1.4399999842919355,-485.2361184104745,True,-284.269816179233,54.72246754254709,xyz/grid_0177_s_-0.480_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,177,raw/orca_outputs.tar.gz:orca_outputs/grid_0177_s_-0.480_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0178,grid_0178,10,xyz/grid_0178_s_-0.480_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,178,14,1,-0.4800000000000002,2.470833333333333,0.9954166666666664,1.4754166666666668,0.9954166688858742,1.4754166666666668,0.9954166958423578,1.475416701637,-485.50772391350006,True,-284.285547477658,44.85092874153955,xyz/grid_0178_s_-0.480_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,178,raw/orca_outputs.tar.gz:orca_outputs/grid_0178_s_-0.480_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0179,grid_0179,10,xyz/grid_0179_s_-0.480_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,179,14,2,-0.4800000000000002,2.5416666666666665,1.0308333333333333,1.5108333333333333,1.0308333339618143,1.5108333333333337,1.030833363167562,1.5108333660413065,-485.6954107523634,True,-284.294411249863,39.28882770695358,xyz/grid_0179_s_-0.480_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,179,raw/orca_outputs.tar.gz:orca_outputs/grid_0179_s_-0.480_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0180,grid_0180,10,xyz/grid_0180_s_-0.480_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,180,14,3,-0.4800000000000002,2.6125,1.0662499999999997,1.54625,1.0662500018732577,1.54625,1.066250011483125,1.546250000793167,-485.8150733501319,True,-284.30019503953,35.6594448949098,xyz/grid_0180_s_-0.480_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,180,raw/orca_outputs.tar.gz:orca_outputs/grid_0180_s_-0.480_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0181,grid_0181,10,xyz/grid_0181_s_-0.480_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,181,14,4,-0.4800000000000002,2.683333333333333,1.1016666666666666,1.5816666666666666,1.101666668393162,1.5816666666666668,1.101666679484039,1.581666688560472,-485.8773954725911,True,-284.299784263686,35.9172106287646,xyz/grid_0181_s_-0.480_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,181,raw/orca_outputs.tar.gz:orca_outputs/grid_0181_s_-0.480_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0182,grid_0182,10,xyz/grid_0182_s_-0.480_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,182,14,5,-0.4800000000000002,2.7541666666666664,1.137083333333333,1.6170833333333334,1.1370833335051975,1.6170833333333334,1.137083332870748,1.617083291399584,-485.8977133891661,True,-284.300807672138,35.275012129298766,xyz/grid_0182_s_-0.480_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,182,raw/orca_outputs.tar.gz:orca_outputs/grid_0182_s_-0.480_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0183,grid_0183,10,xyz/grid_0183_s_-0.480_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,183,14,6,-0.4800000000000002,2.825,1.1725,1.6525,1.172500000030501,1.6525,1.172500027435753,1.6524999772077082,-485.88294725565305,True,-284.300134762507,35.69726929791705,xyz/grid_0183_s_-0.480_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,183,raw/orca_outputs.tar.gz:orca_outputs/grid_0183_s_-0.480_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0184,grid_0184,10,xyz/grid_0184_s_-0.480_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,184,14,7,-0.4800000000000002,2.895833333333333,1.2079166666666663,1.6879166666666667,1.207916666667126,1.687916666666667,1.2079166843943911,1.6879166506816232,-485.8395077806243,True,-284.298082867107,36.98485310122204,xyz/grid_0184_s_-0.480_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,184,raw/orca_outputs.tar.gz:orca_outputs/grid_0184_s_-0.480_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0185,grid_0185,10,xyz/grid_0185_s_-0.480_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,185,14,8,-0.4800000000000002,2.9666666666666663,1.2433333333333332,1.7233333333333332,1.2433333333324517,1.723333333333333,1.243333358854395,1.7233333429425495,-485.7732770743736,True,-284.294922124366,38.96824911626825,xyz/grid_0185_s_-0.480_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,185,raw/orca_outputs.tar.gz:orca_outputs/grid_0185_s_-0.480_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0186,grid_0186,10,xyz/grid_0186_s_-0.480_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,186,14,9,-0.4800000000000002,3.0375,1.2787499999999996,1.75875,1.2787500000004608,1.75875,1.2787500113256203,1.7587500191863699,-485.6889293640043,True,-284.290873580532,41.50874872827365,xyz/grid_0186_s_-0.480_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,186,raw/orca_outputs.tar.gz:orca_outputs/grid_0186_s_-0.480_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0187,grid_0187,10,xyz/grid_0187_s_-0.480_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,187,14,10,-0.4800000000000002,3.108333333333333,1.3141666666666665,1.7941666666666665,1.3141666667032887,1.7941666666666665,1.314166663861824,1.7941666533841971,-485.5903473370859,True,-284.286117606056,44.49316777035574,xyz/grid_0187_s_-0.480_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,187,raw/orca_outputs.tar.gz:orca_outputs/grid_0187_s_-0.480_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0188,grid_0188,10,xyz/grid_0188_s_-0.480_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,188,14,11,-0.4800000000000002,3.1791666666666663,1.349583333333333,1.8295833333333331,1.34958333369322,1.8295833333333331,1.3495833249418459,1.8295833575456062,-485.4807648762409,True,-284.286158213319,44.46768632808787,xyz/grid_0188_s_-0.480_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,188,raw/orca_outputs.tar.gz:orca_outputs/grid_0188_s_-0.480_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0189,grid_0189,10,xyz/grid_0189_s_-0.480_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,189,14,12,-0.4800000000000002,3.25,1.3849999999999998,1.865,1.3850000016690902,1.865,1.3850000281748307,1.865000063990793,-485.3623864243128,True,-284.275041788146,51.443348441885824,xyz/grid_0189_s_-0.480_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,189,raw/orca_outputs.tar.gz:orca_outputs/grid_0189_s_-0.480_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0190,grid_0190,10,xyz/grid_0190_s_-0.480_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,190,14,13,-0.4800000000000002,3.320833333333333,1.4204166666666662,1.9004166666666664,1.4204166668087677,1.9004166666666669,1.420416674075652,1.900416705083954,-485.2365561061369,True,-284.268961855785,55.25856360006983,xyz/grid_0190_s_-0.480_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,190,raw/orca_outputs.tar.gz:orca_outputs/grid_0190_s_-0.480_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0191,grid_0191,10,xyz/grid_0191_s_-0.480_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,191,14,14,-0.4800000000000002,3.3916666666666666,1.455833333333333,1.9358333333333333,1.4558333368972427,1.9358333333333333,1.4558333595528599,1.9358334074314205,-485.1053394429022,True,-284.26263701939,59.22745835981954,xyz/grid_0191_s_-0.480_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,191,raw/orca_outputs.tar.gz:orca_outputs/grid_0191_s_-0.480_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0192,grid_0192,10,xyz/grid_0192_s_-0.480_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,192,14,15,-0.4800000000000002,3.4624999999999995,1.4912499999999995,1.97125,1.4912500003916789,1.97125,1.4912500314200625,1.971249989659269,-484.96983058169576,True,-284.262910266572,59.05599316434837,xyz/grid_0192_s_-0.480_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,192,raw/orca_outputs.tar.gz:orca_outputs/grid_0192_s_-0.480_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0193,grid_0193,10,xyz/grid_0193_s_-0.480_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,193,14,16,-0.4800000000000002,3.533333333333333,1.5266666666666664,2.006666666666667,1.5266666676403002,2.006666666666667,1.5266666813913101,2.0066666786346103,-484.831759761398,True,-284.256689375513,62.9596612409863,xyz/grid_0193_s_-0.480_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,193,raw/orca_outputs.tar.gz:orca_outputs/grid_0193_s_-0.480_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0194,grid_0194,10,xyz/grid_0194_s_-0.480_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,194,14,17,-0.4800000000000002,3.604166666666666,1.5620833333333328,2.0420833333333333,1.562083335487379,2.042083333333333,1.5620833283341535,2.0420833458063217,-484.6922883755605,True,-284.25041845889,66.8947208329844,xyz/grid_0194_s_-0.480_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,194,raw/orca_outputs.tar.gz:orca_outputs/grid_0194_s_-0.480_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0195,grid_0195,10,xyz/grid_0195_s_-0.480_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,195,14,18,-0.4800000000000002,3.675,1.5974999999999997,2.0775,1.597499999086185,2.0775,1.59750001524332,2.0774999906752947,-484.5556600528199,True,-284.244135032541,70.83763039655985,xyz/grid_0195_s_-0.480_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,195,raw/orca_outputs.tar.gz:orca_outputs/grid_0195_s_-0.480_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0196,grid_0196,10,xyz/grid_0196_s_-0.480_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,196,14,19,-0.4800000000000002,3.7458333333333327,1.632916666666666,2.1129166666666666,1.6329166681498173,2.112916666666667,1.6329166448840278,2.112916663541687,-484.4174986684947,True,-284.237868722565,74.7697992739241,xyz/grid_0196_s_-0.480_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,196,raw/orca_outputs.tar.gz:orca_outputs/grid_0196_s_-0.480_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0197,grid_0197,10,xyz/grid_0197_s_-0.480_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,197,14,20,-0.4800000000000002,3.8166666666666655,1.668333333333333,2.148333333333333,1.6683333357333716,2.148333333333333,1.6683333693399436,2.1483333694134044,-484.2797496647652,True,-284.2316521612,78.6707504265702,xyz/grid_0197_s_-0.480_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,197,raw/orca_outputs.tar.gz:orca_outputs/grid_0197_s_-0.480_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0198,grid_0198,10,xyz/grid_0198_s_-0.480_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,198,14,21,-0.4800000000000002,3.8874999999999993,1.7037499999999994,2.18375,1.7037500036855993,2.1837500000000003,1.7037499851426803,2.183750048202264,-484.14372563026814,True,-284.225505254883,82.52799237665674,xyz/grid_0198_s_-0.480_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,198,raw/orca_outputs.tar.gz:orca_outputs/grid_0198_s_-0.480_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0199,grid_0199,10,xyz/grid_0199_s_-0.480_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,199,14,22,-0.4800000000000002,3.958333333333333,1.7391666666666663,2.2191666666666667,1.7391666719704606,2.2191666666666667,1.7391666431644872,2.219166694518715,-484.00991143703646,True,-284.219442478398,86.33244206012726,xyz/grid_0199_s_-0.480_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,199,raw/orca_outputs.tar.gz:orca_outputs/grid_0199_s_-0.480_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0200,grid_0200,10,xyz/grid_0200_s_-0.480_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,200,14,23,-0.4800000000000002,4.029166666666666,1.7745833333333327,2.254583333333333,1.7745833406248808,2.254583333333333,1.774583344529564,2.254583315501656,-483.8787070158545,True,-284.213475606403,90.07671076750243,xyz/grid_0200_s_-0.480_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,200,raw/orca_outputs.tar.gz:orca_outputs/grid_0200_s_-0.480_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0201,grid_0201,10,xyz/grid_0201_s_-0.480_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,201,14,24,-0.4800000000000002,4.1,1.81,2.29,1.8100000095563824,2.289999999999999,1.8100000260941016,2.28999996331178,-483.75044553937295,True,-284.207613998907,93.7549250044826,xyz/grid_0201_s_-0.480_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,201,raw/orca_outputs.tar.gz:orca_outputs/grid_0201_s_-0.480_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0202,grid_0202,10,xyz/grid_0202_s_-0.360_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,202,15,0,-0.3600000000000003,2.4,1.0199999999999998,1.38,1.0200000047765765,1.38,1.0200000171882608,1.3799999671630294,-485.2280710968972,True,-284.268832158716,55.339949739616145,xyz/grid_0202_s_-0.360_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,202,raw/orca_outputs.tar.gz:orca_outputs/grid_0202_s_-0.360_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0203,grid_0203,10,xyz/grid_0203_s_-0.360_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,203,15,1,-0.3600000000000003,2.470833333333333,1.0554166666666664,1.4154166666666668,1.055416674056471,1.4154166666666663,1.0554166768890894,1.4154166568724909,-485.4199706113536,True,-284.278295573846,49.40156708856694,xyz/grid_0203_s_-0.360_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,203,raw/orca_outputs.tar.gz:orca_outputs/grid_0203_s_-0.360_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0204,grid_0204,10,xyz/grid_0204_s_-0.360_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,204,15,2,-0.3600000000000003,2.5416666666666665,1.090833333333333,1.4508333333333334,1.090833338052675,1.4508333333333334,1.0908333142581645,1.450833283024195,-485.5507928097605,True,-284.284624899526,45.429855259909665,xyz/grid_0204_s_-0.360_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,204,raw/orca_outputs.tar.gz:orca_outputs/grid_0204_s_-0.360_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0205,grid_0205,10,xyz/grid_0205_s_-0.360_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,205,15,3,-0.3600000000000003,2.6125,1.1262499999999998,1.48625,1.1262500026459277,1.48625,1.1262499923748306,1.486249921884336,-485.62936238246806,True,-284.28836860501,43.080644600598696,xyz/grid_0205_s_-0.360_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,205,raw/orca_outputs.tar.gz:orca_outputs/grid_0205_s_-0.360_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0206,grid_0206,10,xyz/grid_0206_s_-0.360_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,206,15,4,-0.3600000000000003,2.683333333333333,1.1616666666666664,1.5216666666666667,1.1616666661956634,1.521666666666667,1.161666686646863,1.5216666837250983,-485.6640554103098,True,-284.289996981687,42.05882280844394,xyz/grid_0206_s_-0.360_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,206,raw/orca_outputs.tar.gz:orca_outputs/grid_0206_s_-0.360_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0207,grid_0207,10,xyz/grid_0207_s_-0.360_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,207,15,5,-0.3600000000000003,2.7541666666666664,1.197083333333333,1.5570833333333334,1.1970833332340949,1.5570833333333336,1.1970833136289505,1.557083280078069,-485.6640219810079,True,-284.289893856602,42.12353477628908,xyz/grid_0207_s_-0.360_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,207,raw/orca_outputs.tar.gz:orca_outputs/grid_0207_s_-0.360_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0208,grid_0208,10,xyz/grid_0208_s_-0.360_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,208,15,6,-0.3600000000000003,2.825,1.2324999999999997,1.5925,1.2325000001128463,1.5925,1.2325000117896077,1.5925000042212922,-485.6329438256023,True,-284.288385602853,43.06997829309218,xyz/grid_0208_s_-0.360_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,208,raw/orca_outputs.tar.gz:orca_outputs/grid_0208_s_-0.360_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0209,grid_0209,10,xyz/grid_0209_s_-0.360_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,209,15,7,-0.3600000000000003,2.895833333333333,1.2679166666666664,1.627916666666667,1.2679166666724777,1.627916666666667,1.2679166713115102,1.6279166806953713,-485.5806190056336,True,-284.285734749426,44.73341393287798,xyz/grid_0209_s_-0.360_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,209,raw/orca_outputs.tar.gz:orca_outputs/grid_0209_s_-0.360_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0210,grid_0210,10,xyz/grid_0210_s_-0.360_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,210,15,8,-0.3600000000000003,2.9666666666666663,1.303333333333333,1.663333333333333,1.3033333333333343,1.663333333333333,1.3033333808914087,1.6633333185678418,-485.5092715317601,True,-284.282154979155,46.979753692910556,xyz/grid_0210_s_-0.360_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,210,raw/orca_outputs.tar.gz:orca_outputs/grid_0210_s_-0.360_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0211,grid_0211,10,xyz/grid_0211_s_-0.360_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,211,15,9,-0.3600000000000003,3.0375,1.3387499999999997,1.69875,1.338749999999486,1.69875,1.3387500336083304,1.6987500329790906,-485.4228108103448,True,-284.277835646818,49.69017565599924,xyz/grid_0211_s_-0.360_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,211,raw/orca_outputs.tar.gz:orca_outputs/grid_0211_s_-0.360_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0212,grid_0212,10,xyz/grid_0212_s_-0.360_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,212,15,10,-0.3600000000000003,3.108333333333333,1.3741666666666663,1.7341666666666666,1.3741666666905876,1.7341666666666666,1.374166673584856,1.7341666592085065,-485.3257045612149,True,-284.272937123528,52.7640454294078,xyz/grid_0212_s_-0.360_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,212,raw/orca_outputs.tar.gz:orca_outputs/grid_0212_s_-0.360_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0213,grid_0213,10,xyz/grid_0213_s_-0.360_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,213,15,11,-0.3600000000000003,3.1791666666666663,1.409583333333333,1.7695833333333333,1.409583333541952,1.769583333333333,1.4095833690133557,1.7695834229509484,-485.21700247879016,True,-284.267580400566,56.125439837997746,xyz/grid_0213_s_-0.360_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,213,raw/orca_outputs.tar.gz:orca_outputs/grid_0213_s_-0.360_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0214,grid_0214,10,xyz/grid_0214_s_-0.360_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,214,15,12,-0.3600000000000003,3.25,1.4449999999999998,1.805,1.4450000009342303,1.805,1.445000034497365,1.8050000583539065,-485.0999012373546,True,-284.261859824535,59.715155494527885,xyz/grid_0214_s_-0.360_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,214,raw/orca_outputs.tar.gz:orca_outputs/grid_0214_s_-0.360_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0215,grid_0215,10,xyz/grid_0215_s_-0.360_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,215,15,13,-0.3600000000000003,3.320833333333333,1.4804166666666665,1.8404166666666664,1.480416666736372,1.8404166666666668,1.4804166906065888,1.8404167161550413,-484.9764798655853,True,-284.255866133431,63.47625344688387,xyz/grid_0215_s_-0.360_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,215,raw/orca_outputs.tar.gz:orca_outputs/grid_0215_s_-0.360_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0216,grid_0216,10,xyz/grid_0216_s_-0.360_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,216,15,14,-0.3600000000000003,3.3916666666666666,1.5158333333333331,1.8758333333333332,1.5158333350842212,1.8758333333333332,1.5158333667041277,1.8758333579798325,-484.8490539181618,True,-284.24966403666,67.36812792974597,xyz/grid_0216_s_-0.360_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,216,raw/orca_outputs.tar.gz:orca_outputs/grid_0216_s_-0.360_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0217,grid_0217,10,xyz/grid_0217_s_-0.360_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,217,15,15,-0.3600000000000003,3.4624999999999995,1.5512499999999996,1.91125,1.551250003764583,1.91125,1.5512500313042232,1.9112499714016018,-484.71811254397886,True,-284.243324368316,71.3463298780402,xyz/grid_0217_s_-0.360_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,217,raw/orca_outputs.tar.gz:orca_outputs/grid_0217_s_-0.360_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0218,grid_0218,10,xyz/grid_0218_s_-0.360_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,218,15,16,-0.3600000000000003,3.533333333333333,1.5866666666666664,1.9466666666666668,1.5866666670672671,1.946666666666667,1.5866667021058338,1.9466666995893682,-484.5852978525604,True,-284.2368991241,75.37823149676076,xyz/grid_0218_s_-0.360_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,218,raw/orca_outputs.tar.gz:orca_outputs/grid_0218_s_-0.360_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0219,grid_0219,10,xyz/grid_0219_s_-0.360_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,219,15,17,-0.3600000000000003,3.604166666666666,1.6220833333333329,1.9820833333333328,1.6220833318376222,1.9820833333333332,1.6220833398332517,1.9820833364388355,-484.4531138096357,True,-284.230434619058,79.43476965574696,xyz/grid_0219_s_-0.360_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,219,raw/orca_outputs.tar.gz:orca_outputs/grid_0219_s_-0.360_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0220,grid_0220,10,xyz/grid_0220_s_-0.360_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,220,15,18,-0.3600000000000003,3.675,1.6574999999999998,2.0175,1.6574999970838504,2.0175000000000005,1.6575000023309587,2.0174999933821898,-484.3197808577387,True,-284.223959874165,83.497733418218,xyz/grid_0220_s_-0.360_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,220,raw/orca_outputs.tar.gz:orca_outputs/grid_0220_s_-0.360_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0221,grid_0221,10,xyz/grid_0221_s_-0.360_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,221,15,19,-0.3600000000000003,3.7458333333333327,1.6929166666666662,2.0529166666666665,1.6929166630288268,2.0529166666666665,1.692916635258078,2.052916739420809,-484.1883473671451,True,-284.225452206901,82.56128048791938,xyz/grid_0221_s_-0.360_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,221,raw/orca_outputs.tar.gz:orca_outputs/grid_0221_s_-0.360_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0222,grid_0222,10,xyz/grid_0222_s_-0.360_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,222,15,20,-0.3600000000000003,3.8166666666666655,1.728333333333333,2.0883333333333334,1.7283333351756698,2.0883333333333334,1.7283333157291065,2.0883333542694102,-484.05919738141785,True,-284.219507850702,86.29142032003021,xyz/grid_0222_s_-0.360_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,222,raw/orca_outputs.tar.gz:orca_outputs/grid_0222_s_-0.360_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0223,grid_0223,10,xyz/grid_0223_s_-0.360_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,223,15,21,-0.3600000000000003,3.8874999999999993,1.7637499999999997,2.12375,1.76375000278372,2.12375,1.763750007877135,2.1237499724125755,-483.9303538837831,True,-284.213635421014,89.97642558501792,xyz/grid_0223_s_-0.360_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,223,raw/orca_outputs.tar.gz:orca_outputs/grid_0223_s_-0.360_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0224,grid_0224,10,xyz/grid_0224_s_-0.360_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,224,15,22,-0.3600000000000003,3.958333333333333,1.7991666666666664,2.1591666666666667,1.7991666705726552,2.1591666666666667,1.7991666709956553,2.159166656167574,-483.8038814560125,True,-284.207845080587,93.60991906100075,xyz/grid_0224_s_-0.360_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,224,raw/orca_outputs.tar.gz:orca_outputs/grid_0224_s_-0.360_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0225,grid_0225,10,xyz/grid_0225_s_-0.360_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,225,15,23,-0.3600000000000003,4.029166666666666,1.8345833333333328,2.194583333333333,1.8345833384306989,2.1945833333333327,1.834583349121588,2.194583270474833,-483.6801325588919,True,-284.202151927543,97.18242653338834,xyz/grid_0225_s_-0.360_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,225,raw/orca_outputs.tar.gz:orca_outputs/grid_0225_s_-0.360_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0226,grid_0226,10,xyz/grid_0226_s_-0.360_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,226,15,24,-0.3600000000000003,4.1,1.87,2.23,1.8700000062107704,2.23,1.8700000229166402,2.229999935759156,-483.5593894825506,True,-284.196574291763,100.68244582822052,xyz/grid_0226_s_-0.360_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,226,raw/orca_outputs.tar.gz:orca_outputs/grid_0226_s_-0.360_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0227,grid_0227,10,xyz/grid_0227_s_-0.240_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,227,16,0,-0.2400000000000002,2.4,1.0799999999999998,1.32,1.080000008295576,1.3200000000000005,1.0800000249093313,1.320000042074471,-485.1604851842056,True,-284.265313998536,57.547628583851385,xyz/grid_0227_s_-0.240_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,227,raw/orca_outputs.tar.gz:orca_outputs/grid_0227_s_-0.240_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0228,grid_0228,10,xyz/grid_0228_s_-0.240_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,228,16,1,-0.2400000000000002,2.470833333333333,1.1154166666666665,1.3554166666666667,1.1154166698282184,1.355416666666667,1.1154166983197287,1.3554167523549403,-485.3052442684237,True,-284.272822695297,52.83585022844326,xyz/grid_0228_s_-0.240_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,228,raw/orca_outputs.tar.gz:orca_outputs/grid_0228_s_-0.240_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0229,grid_0229,10,xyz/grid_0229_s_-0.240_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,229,16,2,-0.2400000000000002,2.5416666666666665,1.1508333333333332,1.3908333333333334,1.1508333280729357,1.3908333333333334,1.1508333052772985,1.3908333410291989,-485.4029588533061,True,-284.277607913974,49.83308017316201,xyz/grid_0229_s_-0.240_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,229,raw/orca_outputs.tar.gz:orca_outputs/grid_0229_s_-0.240_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0230,grid_0230,10,xyz/grid_0230_s_-0.240_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,230,16,3,-0.2400000000000002,2.6125,1.1862499999999998,1.42625,1.1862499975495964,1.42625,1.1862500583642415,1.4262499835026092,-485.458051518955,True,-284.280149408116,48.23826852077605,xyz/grid_0230_s_-0.240_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,230,raw/orca_outputs.tar.gz:orca_outputs/grid_0230_s_-0.240_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0231,grid_0231,10,xyz/grid_0231_s_-0.240_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,231,16,4,-0.2400000000000002,2.683333333333333,1.2216666666666665,1.461666666666667,1.2216666667779603,1.461666666666667,1.2216666545305757,1.4616666783019148,-485.4763692939568,True,-284.280856110159,47.79480629346896,xyz/grid_0231_s_-0.240_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,231,raw/orca_outputs.tar.gz:orca_outputs/grid_0231_s_-0.240_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0232,grid_0232,10,xyz/grid_0232_s_-0.240_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,232,16,5,-0.2400000000000002,2.7541666666666664,1.257083333333333,1.497083333333333,1.257083334419868,1.4970833333333335,1.2570833152129404,1.4970833937611865,-485.4652483154773,True,-284.280066546672,48.29026486192927,xyz/grid_0232_s_-0.240_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,232,raw/orca_outputs.tar.gz:orca_outputs/grid_0232_s_-0.240_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0233,grid_0233,10,xyz/grid_0233_s_-0.240_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,233,16,6,-0.2400000000000002,2.825,1.2924999999999998,1.5325,1.2925000001836888,1.5325000000000002,1.2924999850411607,1.5325000347831828,-485.4294732890255,True,-284.278051200228,49.55491384906578,xyz/grid_0233_s_-0.240_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,233,raw/orca_outputs.tar.gz:orca_outputs/grid_0233_s_-0.240_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0234,grid_0234,10,xyz/grid_0234_s_-0.240_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,234,16,7,-0.2400000000000002,2.895833333333333,1.3279166666666664,1.5679166666666666,1.3279166666795743,1.5679166666666668,1.3279166476295587,1.5679166891882124,-485.3731006296586,True,-284.275050441754,51.43791822087712,xyz/grid_0234_s_-0.240_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,234,raw/orca_outputs.tar.gz:orca_outputs/grid_0234_s_-0.240_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0235,grid_0235,10,xyz/grid_0235_s_-0.240_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,235,16,8,-0.2400000000000002,2.9666666666666663,1.363333333333333,1.6033333333333333,1.3633333333333717,1.6033333333333335,1.3633333389668525,1.6033333504928806,-485.30005357262337,True,-284.271255787675,53.81909960624288,xyz/grid_0235_s_-0.240_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,235,raw/orca_outputs.tar.gz:orca_outputs/grid_0235_s_-0.240_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0236,grid_0236,10,xyz/grid_0236_s_-0.240_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,236,16,9,-0.2400000000000002,3.0375,1.3987499999999995,1.63875,1.3987499999999526,1.6387499999999997,1.3987500346787323,1.6387500744933945,-485.2128968175135,True,-284.266823893766,56.60015502217429,xyz/grid_0236_s_-0.240_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,236,raw/orca_outputs.tar.gz:orca_outputs/grid_0236_s_-0.240_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0237,grid_0237,10,xyz/grid_0237_s_-0.240_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,237,16,10,-0.2400000000000002,3.108333333333333,1.4341666666666664,1.6741666666666666,1.4341666666722803,1.6741666666666666,1.434166716897801,1.6741667145928438,-485.1143940110142,True,-284.26188173889,59.70140402915466,xyz/grid_0237_s_-0.240_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,237,raw/orca_outputs.tar.gz:orca_outputs/grid_0237_s_-0.240_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0238,grid_0238,10,xyz/grid_0238_s_-0.240_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,238,16,11,-0.2400000000000002,3.1791666666666663,1.469583333333333,1.7095833333333332,1.4695833334173984,1.7095833333333337,1.469583339900419,1.7095834047406997,-485.0059034351714,True,-284.256524686925,63.063004890244635,xyz/grid_0238_s_-0.240_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,238,raw/orca_outputs.tar.gz:orca_outputs/grid_0238_s_-0.240_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0239,grid_0239,10,xyz/grid_0239_s_-0.240_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,239,16,12,-0.2400000000000002,3.25,1.505,1.745,1.5050000002586923,1.7450000000000003,1.505000036426844,1.745000038697824,-484.89089974808826,True,-284.250851072346,66.62325179074685,xyz/grid_0239_s_-0.240_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,239,raw/orca_outputs.tar.gz:orca_outputs/grid_0239_s_-0.240_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0240,grid_0240,10,xyz/grid_0240_s_-0.240_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,240,16,13,-0.2400000000000002,3.320833333333333,1.5404166666666663,1.7804166666666663,1.5404166673864377,1.780416666666666,1.5404167076950497,1.7804167090174394,-484.7699509499505,True,-284.244940209656,70.33237412859093,xyz/grid_0240_s_-0.240_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,240,raw/orca_outputs.tar.gz:orca_outputs/grid_0240_s_-0.240_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0241,grid_0241,10,xyz/grid_0241_s_-0.240_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,241,16,14,-0.2400000000000002,3.3916666666666666,1.5758333333333332,1.8158333333333332,1.5758333338539374,1.815833333333333,1.5758333241367564,1.8158333972303655,-484.6458520752515,True,-284.238871882783,74.14030673314062,xyz/grid_0241_s_-0.240_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,241,raw/orca_outputs.tar.gz:orca_outputs/grid_0241_s_-0.240_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0242,grid_0242,10,xyz/grid_0242_s_-0.240_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,242,16,15,-0.2400000000000002,3.4624999999999995,1.6112499999999996,1.85125,1.61124999705295,1.85125,1.6112500414679023,1.8512500320602452,-484.5201714172703,True,-284.232689101254,78.02006071864523,xyz/grid_0242_s_-0.240_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,242,raw/orca_outputs.tar.gz:orca_outputs/grid_0242_s_-0.240_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0243,grid_0243,10,xyz/grid_0243_s_-0.240_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,243,16,16,-0.2400000000000002,3.533333333333333,1.6466666666666665,1.8866666666666667,1.6466666663703122,1.8866666666666665,1.6466667220683755,1.8866666786805328,-484.391939390842,True,-284.226431171527,81.94697091034936,xyz/grid_0243_s_-0.240_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,243,raw/orca_outputs.tar.gz:orca_outputs/grid_0243_s_-0.240_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0244,grid_0244,10,xyz/grid_0244_s_-0.240_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,244,16,17,-0.2400000000000002,3.604166666666666,1.682083333333333,1.9220833333333327,1.682083332715124,1.922083333333333,1.6820833684494736,1.9220833685697782,-484.2632790416562,True,-284.220137158521,85.89652370147198,xyz/grid_0244_s_-0.240_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,244,raw/orca_outputs.tar.gz:orca_outputs/grid_0244_s_-0.240_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0245,grid_0245,10,xyz/grid_0245_s_-0.240_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,245,16,18,-0.2400000000000002,3.675,1.7174999999999998,1.9575,1.7174999991243871,1.9575,1.7175000373242801,1.9575000234582332,-484.1360173206076,True,-284.213846228984,89.84414158663084,xyz/grid_0245_s_-0.240_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,245,raw/orca_outputs.tar.gz:orca_outputs/grid_0245_s_-0.240_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0246,grid_0246,10,xyz/grid_0246_s_-0.240_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,246,16,19,-0.2400000000000002,3.7458333333333327,1.7529166666666662,1.9929166666666664,1.7529166639917604,1.9929166666666664,1.752916697908655,1.9929167504968837,-484.00974637774976,True,-284.20758891751,93.77066381871292,xyz/grid_0246_s_-0.240_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,246,raw/orca_outputs.tar.gz:orca_outputs/grid_0246_s_-0.240_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0247,grid_0247,10,xyz/grid_0247_s_-0.240_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,247,16,20,-0.2400000000000002,3.8166666666666655,1.788333333333333,2.0283333333333333,1.7883333251240496,2.0283333333333333,1.7883333583152514,2.0283333970172834,-483.8843809335835,True,-284.201383253017,97.66477708092447,xyz/grid_0247_s_-0.240_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,247,raw/orca_outputs.tar.gz:orca_outputs/grid_0247_s_-0.240_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0248,grid_0248,10,xyz/grid_0248_s_-0.240_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,248,16,21,-0.2400000000000002,3.8874999999999993,1.8237499999999995,2.06375,1.8237499983928824,2.0637499999999998,1.8237500212413618,2.0637500587599438,-483.7611212549769,True,-284.195240660496,101.51931208318,xyz/grid_0248_s_-0.240_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,248,raw/orca_outputs.tar.gz:orca_outputs/grid_0248_s_-0.240_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0249,grid_0249,10,xyz/grid_0249_s_-0.240_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,249,16,22,-0.2400000000000002,3.958333333333333,1.8591666666666664,2.099166666666666,1.859166663794515,2.099166666666667,1.8591666782647078,2.099166714927268,-483.64035412192334,True,-284.189176300655,105.3247553375297,xyz/grid_0249_s_-0.240_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,249,raw/orca_outputs.tar.gz:orca_outputs/grid_0249_s_-0.240_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0250,grid_0250,10,xyz/grid_0250_s_-0.240_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,250,16,23,-0.2400000000000002,4.029166666666666,1.8945833333333328,2.134583333333333,1.894583321974724,2.134583333333333,1.8945832926089123,2.1345833812157093,-483.52323419863774,True,-284.183206315387,109.07097765321402,xyz/grid_0250_s_-0.240_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,250,raw/orca_outputs.tar.gz:orca_outputs/grid_0250_s_-0.240_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0251,grid_0251,10,xyz/grid_0251_s_-0.240_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,251,16,24,-0.2400000000000002,4.1,1.93,2.17,1.9299999929161724,2.17,1.9299999675180983,2.1699999568265858,-483.4083980956916,True,-284.177342622153,112.75050071055188,xyz/grid_0251_s_-0.240_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,251,raw/orca_outputs.tar.gz:orca_outputs/grid_0251_s_-0.240_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0252,grid_0252,10,xyz/grid_0252_s_-0.120_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,252,17,0,-0.1200000000000001,2.4,1.14,1.26,1.1400000137188842,1.2599999999999998,1.1400000387583764,1.2600000583232314,-485.10791019748586,True,-284.261927462395,59.67271209656419,xyz/grid_0252_s_-0.120_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,252,raw/orca_outputs.tar.gz:orca_outputs/grid_0252_s_-0.120_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0253,grid_0253,10,xyz/grid_0253_s_-0.120_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,253,17,1,-0.1200000000000001,2.470833333333333,1.1754166666666666,1.2954166666666669,1.1754166726049815,1.2954166666666669,1.1754167064901595,1.295416722801601,-485.22141097929085,True,-284.268225193208,55.7208263463057,xyz/grid_0253_s_-0.120_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,253,raw/orca_outputs.tar.gz:orca_outputs/grid_0253_s_-0.120_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0254,grid_0254,10,xyz/grid_0254_s_-0.120_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,254,17,2,-0.1200000000000001,2.5416666666666665,1.2108333333333332,1.330833333333333,1.210833334360905,1.330833333333333,1.2108333257122061,1.330833361936191,-485.2982716317592,True,-284.272050786286,53.32023044596497,xyz/grid_0254_s_-0.120_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,254,raw/orca_outputs.tar.gz:orca_outputs/grid_0254_s_-0.120_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0255,grid_0255,10,xyz/grid_0255_s_-0.120_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,255,17,3,-0.1200000000000001,2.6125,1.24625,1.36625,1.2462500039278388,1.36625,1.2462500550170867,1.3662500386124246,-485.33905773638986,True,-284.273841390543,52.19660931040215,xyz/grid_0255_s_-0.120_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,255,raw/orca_outputs.tar.gz:orca_outputs/grid_0255_s_-0.120_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0256,grid_0256,10,xyz/grid_0256_s_-0.120_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,256,17,4,-0.1200000000000001,2.683333333333333,1.2816666666666665,1.4016666666666666,1.2816666681014894,1.4016666666666666,1.281666679247674,1.4016666792954082,-485.3504016641906,True,-284.273967733501,52.11732790725951,xyz/grid_0256_s_-0.120_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,256,raw/orca_outputs.tar.gz:orca_outputs/grid_0256_s_-0.120_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0257,grid_0257,10,xyz/grid_0257_s_-0.120_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,257,17,5,-0.1200000000000001,2.7541666666666664,1.3170833333333332,1.4370833333333333,1.317083333929551,1.4370833333333335,1.3170833509505808,1.4370833460984396,-485.3336404298519,True,-284.272740644117,52.88733812126117,xyz/grid_0257_s_-0.120_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,257,raw/orca_outputs.tar.gz:orca_outputs/grid_0257_s_-0.120_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0258,grid_0258,10,xyz/grid_0258_s_-0.120_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,258,17,6,-0.1200000000000001,2.825,1.3524999999999998,1.4725,1.352500000108779,1.4725,1.352499987233259,1.4725000289425587,-485.29395074633567,True,-284.270410034153,54.34981795402924,xyz/grid_0258_s_-0.120_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,258,raw/orca_outputs.tar.gz:orca_outputs/grid_0258_s_-0.120_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0259,grid_0259,10,xyz/grid_0259_s_-0.120_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,259,17,7,-0.1200000000000001,2.895833333333333,1.3879166666666665,1.5079166666666666,1.3879166666732503,1.5079166666666668,1.3879166727603123,1.5079167223492058,-485.2352418092785,True,-284.26719264231,56.368761817255034,xyz/grid_0259_s_-0.120_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,259,raw/orca_outputs.tar.gz:orca_outputs/grid_0259_s_-0.120_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0260,grid_0260,10,xyz/grid_0260_s_-0.120_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,260,17,8,-0.1200000000000001,2.9666666666666663,1.4233333333333331,1.5433333333333332,1.4233333333333713,1.5433333333333332,1.4233333358609774,1.5433333655341894,-485.1597996920784,True,-284.263264331945,58.833813788378215,xyz/grid_0260_s_-0.120_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,260,raw/orca_outputs.tar.gz:orca_outputs/grid_0260_s_-0.120_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0261,grid_0261,10,xyz/grid_0261_s_-0.120_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,261,17,9,-0.1200000000000001,3.0375,1.4587499999999998,1.57875,1.458749999987676,1.5787499999999997,1.4587500552730244,1.578750041275257,-485.0704538635711,True,-284.258753413849,61.664457630342504,xyz/grid_0261_s_-0.120_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,261,raw/orca_outputs.tar.gz:orca_outputs/grid_0261_s_-0.120_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0262,grid_0262,10,xyz/grid_0262_s_-0.120_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,262,17,10,-0.1200000000000001,3.108333333333333,1.4941666666666664,1.6141666666666663,1.4941666665093276,1.6141666666666663,1.4941667098220637,1.614166667785012,-484.9714902079765,True,-284.253765494786,64.79442409820695,xyz/grid_0262_s_-0.120_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,262,raw/orca_outputs.tar.gz:orca_outputs/grid_0262_s_-0.120_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0263,grid_0263,10,xyz/grid_0263_s_-0.120_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,263,17,11,-0.1200000000000001,3.1791666666666663,1.529583333333333,1.6495833333333332,1.5295833336210136,1.6495833333333327,1.5295834014408807,1.6495834123913045,-484.8630796655796,True,-284.248401081816,68.16064405969324,xyz/grid_0263_s_-0.120_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,263,raw/orca_outputs.tar.gz:orca_outputs/grid_0263_s_-0.120_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0264,grid_0264,10,xyz/grid_0264_s_-0.120_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,264,17,12,-0.1200000000000001,3.25,1.565,1.685,1.565000000044108,1.6850000000000005,1.5650000411986318,1.685000015920271,-484.748838014102,True,-284.242755273871,71.70344203390427,xyz/grid_0264_s_-0.120_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,264,raw/orca_outputs.tar.gz:orca_outputs/grid_0264_s_-0.120_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0265,grid_0265,10,xyz/grid_0265_s_-0.120_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,265,17,13,-0.1200000000000001,3.320833333333333,1.6004166666666664,1.7204166666666665,1.6004166668588664,1.7204166666666665,1.6004167143351962,1.7204167564253063,-484.6292473339745,True,-284.236893914565,75.3815005293314,xyz/grid_0265_s_-0.120_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,265,raw/orca_outputs.tar.gz:orca_outputs/grid_0265_s_-0.120_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0266,grid_0266,10,xyz/grid_0266_s_-0.120_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,266,17,14,-0.1200000000000001,3.3916666666666666,1.6358333333333333,1.7558333333333334,1.635833333142244,1.7558333333333334,1.6358333510031438,1.7558333582487893,-484.5078949275509,True,-284.230897842218,79.14409273423446,xyz/grid_0266_s_-0.120_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,266,raw/orca_outputs.tar.gz:orca_outputs/grid_0266_s_-0.120_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0267,grid_0267,10,xyz/grid_0267_s_-0.120_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,267,17,15,-0.1200000000000001,3.4624999999999995,1.6712499999999997,1.7912499999999998,1.6712499996353096,1.79125,1.6712500261089522,1.7912500079277813,-484.3831051930675,True,-284.224800901422,82.9699808465255,xyz/grid_0267_s_-0.120_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,267,raw/orca_outputs.tar.gz:orca_outputs/grid_0267_s_-0.120_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0268,grid_0268,10,xyz/grid_0268_s_-0.120_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,268,17,16,-0.1200000000000001,3.533333333333333,1.7066666666666666,1.8266666666666669,1.7066666660277572,1.8266666666666669,1.7066666629335494,1.8266666989714178,-484.2572835272284,True,-284.218642886577,86.83419350316582,xyz/grid_0268_s_-0.120_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,268,raw/orca_outputs.tar.gz:orca_outputs/grid_0268_s_-0.120_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0269,grid_0269,10,xyz/grid_0269_s_-0.120_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,269,17,17,-0.1200000000000001,3.604166666666666,1.742083333333333,1.862083333333333,1.742083332395586,1.862083333333333,1.7420833622064842,1.8620833406250181,-484.1313353406367,True,-284.212463674014,90.71170792872343,xyz/grid_0269_s_-0.120_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,269,raw/orca_outputs.tar.gz:orca_outputs/grid_0269_s_-0.120_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0270,grid_0270,10,xyz/grid_0270_s_-0.120_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,270,17,18,-0.1200000000000001,3.675,1.7775,1.8975,1.7774999988553164,1.8975,1.7775000126207212,1.8975000373954325,-484.0060235995959,True,-284.206292142897,94.58440217411021,xyz/grid_0270_s_-0.120_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,270,raw/orca_outputs.tar.gz:orca_outputs/grid_0270_s_-0.120_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0271,grid_0271,10,xyz/grid_0271_s_-0.120_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,271,17,19,-0.1200000000000001,3.7458333333333327,1.8129166666666665,1.9329166666666664,1.812916664099042,1.9329166666666664,1.812916681465072,1.932916682607352,-483.8830619922069,True,-284.20015103641,98.43800467593758,xyz/grid_0271_s_-0.120_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,271,raw/orca_outputs.tar.gz:orca_outputs/grid_0271_s_-0.120_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0272,grid_0272,10,xyz/grid_0272_s_-0.120_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,272,17,20,-0.1200000000000001,3.8166666666666655,1.8483333333333327,1.9683333333333333,1.8483333293590003,1.968333333333333,1.8483333031421803,1.968333368993009,-483.7609900950012,True,-284.194056450548,102.26241504483461,xyz/grid_0272_s_-0.120_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,272,raw/orca_outputs.tar.gz:orca_outputs/grid_0272_s_-0.120_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0273,grid_0273,10,xyz/grid_0273_s_-0.120_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,273,17,21,-0.1200000000000001,3.8874999999999993,1.88375,2.00375,1.883749995779692,2.00375,1.8837500125576825,2.003750072940535,-483.6420497499172,True,-284.188028293625,106.04514062514369,xyz/grid_0273_s_-0.120_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,273,raw/orca_outputs.tar.gz:orca_outputs/grid_0273_s_-0.120_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0274,grid_0274,10,xyz/grid_0274_s_-0.120_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,274,17,22,-0.1200000000000001,3.958333333333333,1.9191666666666665,2.0391666666666666,1.919166661356208,2.039166666666666,1.9191666745666487,2.039166755444391,-483.52495191948657,True,-284.182088257476,109.77256958492688,xyz/grid_0274_s_-0.120_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,274,raw/orca_outputs.tar.gz:orca_outputs/grid_0274_s_-0.120_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0275,grid_0275,10,xyz/grid_0275_s_-0.120_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,275,17,23,-0.1200000000000001,4.029166666666666,1.954583333333333,2.074583333333333,1.9545833266893216,2.074583333333333,1.9545833666183496,2.0745834514335844,-483.4107616017712,True,-284.17625065373,113.43572124136057,xyz/grid_0275_s_-0.120_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,275,raw/orca_outputs.tar.gz:orca_outputs/grid_0275_s_-0.120_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0276,grid_0276,10,xyz/grid_0276_s_-0.120_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,276,17,24,-0.1200000000000001,4.1,1.99,2.11,1.9899999912238029,2.1100000000000008,1.9899999728801718,2.1100000775717196,-483.2997040743461,True,-284.170514893719,117.03496498922841,xyz/grid_0276_s_-0.120_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,276,raw/orca_outputs.tar.gz:orca_outputs/grid_0276_s_-0.120_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0277,grid_0277,10,xyz/grid_0277_s_+0.000_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,277,18,0,0.0,2.4,1.2,1.2,1.2000000026929891,1.2,1.1999999984985978,1.2000000238070245,-485.1009828158146,True,-284.26038590655,60.64005299409558,xyz/grid_0277_s_+0.000_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,277,raw/orca_outputs.tar.gz:orca_outputs/grid_0277_s_+0.000_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0278,grid_0278,10,xyz/grid_0278_s_+0.000_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,278,18,1,0.0,2.470833333333333,1.2354166666666666,1.2354166666666666,1.235416655600966,1.2354166666666666,1.2354166834435112,1.2354166935959492,-485.1958333736525,True,-284.266003015581,57.11526386030201,xyz/grid_0278_s_+0.000_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,278,raw/orca_outputs.tar.gz:orca_outputs/grid_0278_s_+0.000_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0279,grid_0279,10,xyz/grid_0279_s_+0.000_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,279,18,2,0.0,2.5416666666666665,1.2708333333333333,1.2708333333333333,1.2708333397838094,1.2708333333333337,1.270833293559023,1.270833308354238,-485.2615350584256,True,-284.269279827443,55.05903337220509,xyz/grid_0279_s_+0.000_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,279,raw/orca_outputs.tar.gz:orca_outputs/grid_0279_s_+0.000_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0280,grid_0280,10,xyz/grid_0280_s_+0.000_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,280,18,3,0.0,2.6125,1.30625,1.30625,1.3062500007604947,1.3062499999999997,1.3062500091731881,1.3062499649492871,-485.29622119692647,True,-284.270636758521,54.2075462650961,xyz/grid_0280_s_+0.000_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,280,raw/orca_outputs.tar.gz:orca_outputs/grid_0280_s_+0.000_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0281,grid_0281,10,xyz/grid_0281_s_+0.000_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,281,18,4,0.0,2.683333333333333,1.3416666666666666,1.3416666666666666,1.3416666672010815,1.3416666666666666,1.3416666741619443,1.3416667238777968,-485.3012786833537,True,-284.270409011756,54.3504595178246,xyz/grid_0281_s_+0.000_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,281,raw/orca_outputs.tar.gz:orca_outputs/grid_0281_s_+0.000_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0282,grid_0282,10,xyz/grid_0282_s_+0.000_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,282,18,5,0.0,2.7541666666666664,1.3770833333333332,1.3770833333333332,1.3770833334824313,1.3770833333333337,1.3770833305855013,1.3770833882859297,-485.279854299856,True,-284.268891463312,55.30273554377498,xyz/grid_0282_s_+0.000_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,282,raw/orca_outputs.tar.gz:orca_outputs/grid_0282_s_+0.000_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0283,grid_0283,10,xyz/grid_0283_s_+0.000_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,283,18,6,0.0,2.825,1.4125,1.4125,1.4125000001225476,1.4125,1.412499997601519,1.4125000558645555,-485.2370870701592,True,-284.266345551292,56.900319456471976,xyz/grid_0283_s_+0.000_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,283,raw/orca_outputs.tar.gz:orca_outputs/grid_0283_s_+0.000_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0284,grid_0284,10,xyz/grid_0284_s_+0.000_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,284,18,7,0.0,2.895833333333333,1.4479166666666663,1.4479166666666663,1.447916666676218,1.4479166666666663,1.4479166916143051,1.4479167277677765,-485.17435499164384,True,-284.262971962788,59.0172782042984,xyz/grid_0284_s_+0.000_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,284,raw/orca_outputs.tar.gz:orca_outputs/grid_0284_s_+0.000_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0285,grid_0285,10,xyz/grid_0285_s_+0.000_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,285,18,8,0.0,2.9666666666666663,1.4833333333333332,1.4833333333333332,1.4833333333305532,1.483333333333333,1.4833333717244046,1.4833333615422013,-485.0973592252872,True,-284.258907447907,61.56779979960173,xyz/grid_0285_s_+0.000_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,285,raw/orca_outputs.tar.gz:orca_outputs/grid_0285_s_+0.000_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0286,grid_0286,10,xyz/grid_0286_s_+0.000_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,286,18,9,0.0,3.0375,1.5187499999999998,1.5187499999999998,1.5187500000003211,1.5187499999999996,1.5187500337776252,1.5187500528462854,-485.0064465624029,True,-284.254276210039,64.47394543841864,xyz/grid_0286_s_+0.000_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,286,raw/orca_outputs.tar.gz:orca_outputs/grid_0286_s_+0.000_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0287,grid_0287,10,xyz/grid_0287_s_+0.000_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,287,18,10,0.0,3.108333333333333,1.5541666666666665,1.5541666666666665,1.5541666667296512,1.5541666666666667,1.5541667245536017,1.554166743571985,-484.9046543910529,True,-284.249201876083,67.65813807035269,xyz/grid_0287_s_+0.000_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,287,raw/orca_outputs.tar.gz:orca_outputs/grid_0287_s_+0.000_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0288,grid_0288,10,xyz/grid_0288_s_+0.000_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,288,18,11,0.0,3.1791666666666663,1.5895833333333331,1.5895833333333331,1.5895833338413476,1.5895833333333331,1.5895833765926464,1.58958335547872,-484.7952699473198,True,-284.24379110788,71.05344637971645,xyz/grid_0288_s_+0.000_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,288,raw/orca_outputs.tar.gz:orca_outputs/grid_0288_s_+0.000_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0289,grid_0289,10,xyz/grid_0289_s_+0.000_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,289,18,12,0.0,3.25,1.625,1.625,1.6250000000212823,1.6250000000000002,1.6250000084326497,1.6250000358195864,-484.6793676925495,True,-284.238122088432,74.610809791962,xyz/grid_0289_s_+0.000_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,289,raw/orca_outputs.tar.gz:orca_outputs/grid_0289_s_+0.000_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0290,grid_0290,10,xyz/grid_0290_s_+0.000_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,290,18,13,0.0,3.320833333333333,1.6604166666666664,1.6604166666666664,1.66041666675591,1.6604166666666669,1.6604167464430424,1.66041672556604,-484.5589991999856,True,-284.232246255626,78.29795054573653,xyz/grid_0290_s_+0.000_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,290,raw/orca_outputs.tar.gz:orca_outputs/grid_0290_s_+0.000_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0291,grid_0291,10,xyz/grid_0291_s_+0.000_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,291,18,14,0.0,3.3916666666666666,1.6958333333333333,1.6958333333333333,1.6958333346732002,1.695833333333333,1.695833409125793,1.6958333467999005,-484.43635299845886,True,-284.226231866321,82.07203681535971,xyz/grid_0291_s_+0.000_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,291,raw/orca_outputs.tar.gz:orca_outputs/grid_0291_s_+0.000_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0292,grid_0292,10,xyz/grid_0292_s_+0.000_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,292,18,15,0.0,3.4624999999999995,1.7312499999999995,1.7312499999999995,1.7312500010931116,1.7312499999999995,1.7312500264057293,1.7312500020540746,-484.3112913938917,True,-284.220130554338,85.90066788887266,xyz/grid_0292_s_+0.000_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,292,raw/orca_outputs.tar.gz:orca_outputs/grid_0292_s_+0.000_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0293,grid_0293,10,xyz/grid_0293_s_+0.000_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,293,18,16,0.0,3.533333333333333,1.7666666666666666,1.7666666666666666,1.7666666654691343,1.7666666666666664,1.7666666790338308,1.7666666611107968,-484.18548543488566,True,-284.213986487028,89.75612833518137,xyz/grid_0293_s_+0.000_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,293,raw/orca_outputs.tar.gz:orca_outputs/grid_0293_s_+0.000_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0294,grid_0294,10,xyz/grid_0294_s_+0.000_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,294,18,17,0.0,3.604166666666666,1.802083333333333,1.802083333333333,1.8020833329077317,1.802083333333333,1.8020833304114185,1.8020833721650467,-484.0598153481632,True,-284.207825328482,93.62231369402348,xyz/grid_0294_s_+0.000_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,294,raw/orca_outputs.tar.gz:orca_outputs/grid_0294_s_+0.000_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0295,grid_0295,10,xyz/grid_0295_s_+0.000_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,295,18,18,0.0,3.675,1.8375,1.8375,1.837500001230861,1.8375,1.8375000269748072,1.837500072679925,-483.9359844829627,True,-284.201670436614,97.48456665302317,xyz/grid_0295_s_+0.000_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,295,raw/orca_outputs.tar.gz:orca_outputs/grid_0295_s_+0.000_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0296,grid_0296,10,xyz/grid_0296_s_+0.000_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,296,18,19,0.0,3.7458333333333327,1.8729166666666663,1.8729166666666663,1.8729166698779969,1.872916666666666,1.872916708090485,1.872916729733361,-483.8128287305028,True,-284.195553492496,101.32300703937729,xyz/grid_0296_s_+0.000_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,296,raw/orca_outputs.tar.gz:orca_outputs/grid_0296_s_+0.000_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0297,grid_0297,10,xyz/grid_0297_s_+0.000_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,297,18,20,0.0,3.8166666666666655,1.9083333333333328,1.9083333333333328,1.9083333403855816,1.9083333333333328,1.9083333628331476,1.9083334152134104,-483.69169426243656,True,-284.18948513361,105.13095973236453,xyz/grid_0297_s_+0.000_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,297,raw/orca_outputs.tar.gz:orca_outputs/grid_0297_s_+0.000_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0298,grid_0298,10,xyz/grid_0298_s_+0.000_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,298,18,21,0.0,3.8874999999999993,1.94375,1.94375,1.943750001489576,1.94375,1.9437500019494858,1.9437500617203256,-483.5729995552725,True,-284.183488641244,108.89381550315545,xyz/grid_0298_s_+0.000_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,298,raw/orca_outputs.tar.gz:orca_outputs/grid_0298_s_+0.000_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0299,grid_0299,10,xyz/grid_0299_s_+0.000_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,299,18,22,0.0,3.958333333333333,1.9791666666666663,1.9791666666666663,1.979166664651455,1.9791666666666663,1.9791666854365992,1.9791667247039015,-483.4580559195922,True,-284.177589571808,112.59553746240009,xyz/grid_0299_s_+0.000_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,299,raw/orca_outputs.tar.gz:orca_outputs/grid_0299_s_+0.000_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0300,grid_0300,10,xyz/grid_0300_s_+0.000_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,300,18,23,0.0,4.029166666666666,2.014583333333333,2.014583333333333,2.0145833294172646,2.014583333333333,2.0145833155520414,2.0145833762538103,-483.3453046958617,True,-284.171785584869,116.2375942539879,xyz/grid_0300_s_+0.000_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,300,raw/orca_outputs.tar.gz:orca_outputs/grid_0300_s_+0.000_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0301,grid_0301,10,xyz/grid_0301_s_+0.000_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,301,18,24,0.0,4.1,2.05,2.05,2.0499999925330905,2.0500000000000003,2.0500000287128763,2.0500000827078284,-483.2358156061218,True,-284.166091928204,119.8104177533126,xyz/grid_0301_s_+0.000_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,301,raw/orca_outputs.tar.gz:orca_outputs/grid_0301_s_+0.000_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0302,grid_0302,10,xyz/grid_0302_s_+0.120_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,302,19,0,0.1199999999999996,2.4,1.2599999999999998,1.14,1.259999988392495,1.14,1.2600000319536624,1.1399999890213413,-485.1487688228444,True,-284.261293997954,60.070217034788264,xyz/grid_0302_s_+0.120_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,302,raw/orca_outputs.tar.gz:orca_outputs/grid_0302_s_+0.120_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0303,grid_0303,10,xyz/grid_0303_s_+0.120_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,303,19,1,0.1199999999999996,2.470833333333333,1.2954166666666664,1.1754166666666668,1.2954166643165834,1.175416666666667,1.2954166407842187,1.1754167352643021,-485.2396772699895,True,-284.266738533451,56.65371942853546,xyz/grid_0303_s_+0.120_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,303,raw/orca_outputs.tar.gz:orca_outputs/grid_0303_s_+0.120_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0304,grid_0304,10,xyz/grid_0304_s_+0.120_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,304,19,2,0.1199999999999996,2.5416666666666665,1.330833333333333,1.2108333333333334,1.330833334503752,1.2108333333333334,1.3308333480925543,1.2108333420447197,-485.3007153955854,True,-284.269828049946,54.715018557660585,xyz/grid_0304_s_+0.120_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,304,raw/orca_outputs.tar.gz:orca_outputs/grid_0304_s_+0.120_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0305,grid_0305,10,xyz/grid_0305_s_+0.120_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,305,19,3,0.1199999999999996,2.6125,1.3662499999999995,1.24625,1.3662500041636478,1.24625,1.3662500059455542,1.2462500380896389,-485.3312826496698,True,-284.270992934597,53.98404240295586,xyz/grid_0305_s_+0.120_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,305,raw/orca_outputs.tar.gz:orca_outputs/grid_0305_s_+0.120_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0306,grid_0306,10,xyz/grid_0306_s_+0.120_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,306,19,4,0.1199999999999996,2.683333333333333,1.4016666666666664,1.2816666666666667,1.4016666674201748,1.2816666666666665,1.4016666783681275,1.281666702527961,-485.3319664834818,True,-284.270594899306,54.23381331908711,xyz/grid_0306_s_+0.120_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,306,raw/orca_outputs.tar.gz:orca_outputs/grid_0306_s_+0.120_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0307,grid_0307,10,xyz/grid_0307_s_+0.120_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,307,19,5,0.1199999999999996,2.7541666666666664,1.437083333333333,1.3170833333333334,1.4370833346900798,1.3170833333333332,1.4370833735236601,1.317083356602972,-485.3068395727661,True,-284.268928629362,55.27941349529133,xyz/grid_0307_s_+0.120_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,307,raw/orca_outputs.tar.gz:orca_outputs/grid_0307_s_+0.120_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0308,grid_0308,10,xyz/grid_0308_s_+0.120_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,308,19,6,0.1199999999999996,2.825,1.4724999999999997,1.3525,1.4724999999688928,1.3525,1.4725000401047594,1.352499988435106,-485.2618696810428,True,-284.266227652713,56.974301931768046,xyz/grid_0308_s_+0.120_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,308,raw/orca_outputs.tar.gz:orca_outputs/grid_0308_s_+0.120_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0309,grid_0309,10,xyz/grid_0309_s_+0.120_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,309,19,7,0.1199999999999996,2.895833333333333,1.5079166666666663,1.387916666666667,1.5079166666634856,1.387916666666667,1.5079166995571818,1.3879167114317945,-485.19630147308914,True,-284.262691317557,59.19338574559332,xyz/grid_0309_s_+0.120_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,309,raw/orca_outputs.tar.gz:orca_outputs/grid_0309_s_+0.120_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0310,grid_0310,10,xyz/grid_0310_s_+0.120_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,310,19,8,0.1199999999999996,2.9666666666666663,1.543333333333333,1.4233333333333331,1.543333333299559,1.4233333333333331,1.5433333403458556,1.423333392743571,-485.1139140304156,True,-284.258478195975,61.83715945370342,xyz/grid_0310_s_+0.120_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,310,raw/orca_outputs.tar.gz:orca_outputs/grid_0310_s_+0.120_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0311,grid_0311,10,xyz/grid_0311_s_+0.120_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,311,19,9,0.1199999999999996,3.0375,1.5787499999999997,1.45875,1.5787500000000383,1.4587499999999995,1.5787500314448213,1.4587500452047872,-485.0186869973096,True,-284.253718140742,64.82413920945201,xyz/grid_0311_s_+0.120_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,311,raw/orca_outputs.tar.gz:orca_outputs/grid_0311_s_+0.120_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0312,grid_0312,10,xyz/grid_0312_s_+0.120_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,312,19,10,0.1199999999999996,3.108333333333333,1.6141666666666663,1.4941666666666666,1.6141666666712164,1.4941666666666669,1.6141667411896317,1.4941667051073408,-484.9132744694828,True,-284.248518483584,68.08697333798719,xyz/grid_0312_s_+0.120_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,312,raw/orca_outputs.tar.gz:orca_outputs/grid_0312_s_+0.120_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0313,grid_0313,10,xyz/grid_0313_s_+0.120_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,313,19,11,0.1199999999999996,3.1791666666666663,1.649583333333333,1.5295833333333333,1.6495833332981238,1.5295833333333333,1.6495833574022531,1.5295833865649935,-484.8005806444068,True,-284.242976401493,71.56468235611449,xyz/grid_0313_s_+0.120_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,313,raw/orca_outputs.tar.gz:orca_outputs/grid_0313_s_+0.120_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0314,grid_0314,10,xyz/grid_0314_s_+0.120_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,314,19,12,0.1199999999999996,3.25,1.6849999999999998,1.5650000000000002,1.6849999999310128,1.5650000000000004,1.685000031907398,1.5650000633618275,-484.6813911742382,True,-284.23718423099,75.19932422214457,xyz/grid_0314_s_+0.120_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,314,raw/orca_outputs.tar.gz:orca_outputs/grid_0314_s_+0.120_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0315,grid_0315,10,xyz/grid_0315_s_+0.120_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,315,19,13,0.1199999999999996,3.320833333333333,1.7204166666666665,1.6004166666666666,1.720416666361098,1.6004166666666662,1.7204167203196816,1.6004167011223904,-484.55791761187686,True,-284.231215572518,78.94471396077142,xyz/grid_0315_s_+0.120_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,315,raw/orca_outputs.tar.gz:orca_outputs/grid_0315_s_+0.120_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0316,grid_0316,10,xyz/grid_0316_s_+0.120_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,316,19,14,0.1199999999999996,3.3916666666666666,1.7558333333333331,1.6358333333333337,1.7558333330206377,1.6358333333333337,1.7558333909785722,1.6358334013412572,-484.4332605581616,True,-284.225116632208,82.77185678703077,xyz/grid_0316_s_+0.120_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,316,raw/orca_outputs.tar.gz:orca_outputs/grid_0316_s_+0.120_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0317,grid_0317,10,xyz/grid_0317_s_+0.120_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,317,19,15,0.1199999999999996,3.4624999999999995,1.7912499999999996,1.67125,1.791249999368309,1.6712499999999997,1.7912500714915314,1.6712500048923764,-484.3056074834586,True,-284.218924419912,86.65752866818963,xyz/grid_0317_s_+0.120_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,317,raw/orca_outputs.tar.gz:orca_outputs/grid_0317_s_+0.120_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0318,grid_0318,10,xyz/grid_0318_s_+0.120_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,318,19,16,0.1199999999999996,3.533333333333333,1.8266666666666664,1.7066666666666668,1.82666666554263,1.706666666666667,1.8266667268524641,1.706666661646164,-484.17742700398657,True,-284.212681148552,90.57524059574023,xyz/grid_0318_s_+0.120_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,318,raw/orca_outputs.tar.gz:orca_outputs/grid_0318_s_+0.120_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0319,grid_0319,10,xyz/grid_0319_s_+0.120_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,319,19,17,0.1199999999999996,3.604166666666666,1.8620833333333329,1.7420833333333332,1.86208333151072,1.742083333333333,1.8620833744558059,1.7420833090755723,-484.0496104090256,True,-284.206430353822,94.49767350925265,xyz/grid_0319_s_+0.120_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,319,raw/orca_outputs.tar.gz:orca_outputs/grid_0319_s_+0.120_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0320,grid_0320,10,xyz/grid_0320_s_+0.120_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,320,19,18,0.1199999999999996,3.675,1.8975,1.7775,1.8974999972124864,1.7775,1.897499986346182,1.777500004395764,-483.9229048882228,True,-284.200202806152,98.40551867235332,xyz/grid_0320_s_+0.120_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,320,raw/orca_outputs.tar.gz:orca_outputs/grid_0320_s_+0.120_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0321,grid_0321,10,xyz/grid_0321_s_+0.120_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,321,19,19,0.1199999999999996,3.7458333333333327,1.9329166666666664,1.8129166666666665,1.932916662562281,1.8129166666666665,1.9329166889603493,1.8129167119848195,-483.7979317972891,True,-284.194016688355,102.28736619762346,xyz/grid_0321_s_+0.120_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,321,raw/orca_outputs.tar.gz:orca_outputs/grid_0321_s_+0.120_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0322,grid_0322,10,xyz/grid_0322_s_+0.120_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,322,19,20,0.1199999999999996,3.8166666666666655,1.968333333333333,1.8483333333333332,1.968333327529286,1.8483333333333327,1.9683334356194526,1.8483332910596686,-483.67520265335264,True,-284.187887234535,106.13365654050229,xyz/grid_0322_s_+0.120_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,322,raw/orca_outputs.tar.gz:orca_outputs/grid_0322_s_+0.120_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0323,grid_0323,10,xyz/grid_0323_s_+0.120_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,323,19,21,0.1199999999999996,3.8874999999999993,2.0037499999999997,1.88375,2.003749994673831,1.88375,2.003750082198703,1.8837500086023231,-483.556096731396,True,-284.181826332722,109.93692984955332,xyz/grid_0323_s_+0.120_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,323,raw/orca_outputs.tar.gz:orca_outputs/grid_0323_s_+0.120_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0324,grid_0324,10,xyz/grid_0324_s_+0.120_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,324,19,22,0.1199999999999996,3.958333333333333,2.0391666666666666,1.919166666666667,2.0391666588066517,1.919166666666667,2.0391667362648724,1.9191666544692152,-483.4391322685078,True,-284.175862927292,113.67902325456333,xyz/grid_0324_s_+0.120_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,324,raw/orca_outputs.tar.gz:orca_outputs/grid_0324_s_+0.120_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0325,grid_0325,10,xyz/grid_0325_s_+0.120_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,325,19,23,0.1199999999999996,4.029166666666666,2.074583333333333,1.954583333333333,2.074583321888406,1.954583333333333,2.0745833790951917,1.9545833353881175,-483.32543218175584,True,-284.170004612722,117.35517114927478,xyz/grid_0325_s_+0.120_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,325,raw/orca_outputs.tar.gz:orca_outputs/grid_0325_s_+0.120_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0326,grid_0326,10,xyz/grid_0326_s_+0.120_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,326,19,24,0.1199999999999996,4.1,2.1099999999999994,1.99,2.10999999776956,1.99,2.110000063868202,1.990000009289476,-483.2151986089354,True,-284.164255662962,120.96269158959039,xyz/grid_0326_s_+0.120_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,326,raw/orca_outputs.tar.gz:orca_outputs/grid_0326_s_+0.120_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0327,grid_0327,10,xyz/grid_0327_s_+0.240_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,327,20,0,0.2399999999999997,2.4,1.3199999999999998,1.08,1.3200000097920197,1.0799999999999998,1.320000067026286,1.0800000348365197,-485.2412885454007,True,-284.264184947171,58.25611901210054,xyz/grid_0327_s_+0.240_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,327,raw/orca_outputs.tar.gz:orca_outputs/grid_0327_s_+0.240_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0328,grid_0328,10,xyz/grid_0328_s_+0.240_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,328,20,1,0.2399999999999997,2.470833333333333,1.3554166666666665,1.1154166666666667,1.355416655002306,1.1154166666666665,1.3554167247363735,1.1154167296440842,-485.3412972305667,True,-284.270021186679,54.59382342791159,xyz/grid_0328_s_+0.240_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,328,raw/orca_outputs.tar.gz:orca_outputs/grid_0328_s_+0.240_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0329,grid_0329,10,xyz/grid_0329_s_+0.240_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,329,20,2,0.2399999999999997,2.5416666666666665,1.3908333333333331,1.1508333333333334,1.390833328060438,1.1508333333333336,1.3908333324077669,1.1508333427880157,-485.4057647334607,True,-284.273366461039,52.49463207366175,xyz/grid_0329_s_+0.240_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,329,raw/orca_outputs.tar.gz:orca_outputs/grid_0329_s_+0.240_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0330,grid_0330,10,xyz/grid_0330_s_+0.240_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,330,20,3,0.2399999999999997,2.6125,1.4262499999999998,1.18625,1.4262500043246689,1.18625,1.4262500193394483,1.1862500419924409,-485.4359421967685,True,-284.27467225926,51.675231318780185,xyz/grid_0330_s_+0.240_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,330,raw/orca_outputs.tar.gz:orca_outputs/grid_0330_s_+0.240_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0331,grid_0331,10,xyz/grid_0331_s_+0.240_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,331,20,4,0.2399999999999997,2.683333333333333,1.4616666666666664,1.221666666666667,1.4616666672332648,1.221666666666667,1.4616666931028965,1.2216667018084117,-485.43560727697576,True,-284.274313198526,51.90054533113735,xyz/grid_0331_s_+0.240_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,331,raw/orca_outputs.tar.gz:orca_outputs/grid_0331_s_+0.240_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0332,grid_0332,10,xyz/grid_0332_s_+0.240_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,332,20,5,0.2399999999999997,2.7541666666666664,1.497083333333333,1.257083333333333,1.4970833336732643,1.257083333333333,1.4970833555664624,1.257083380023014,-485.4080272906563,True,-284.272609149357,52.96985232895847,xyz/grid_0332_s_+0.240_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,332,raw/orca_outputs.tar.gz:orca_outputs/grid_0332_s_+0.240_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0333,grid_0333,10,xyz/grid_0333_s_+0.240_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,333,20,6,0.2399999999999997,2.825,1.5324999999999998,1.2925,1.5325000007896483,1.2924999999999998,1.5325000299031635,1.2925000297138431,-485.3597394192858,True,-284.269828772554,54.71456511430786,xyz/grid_0333_s_+0.240_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,333,raw/orca_outputs.tar.gz:orca_outputs/grid_0333_s_+0.240_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0334,grid_0334,10,xyz/grid_0334_s_+0.240_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,334,20,7,0.2399999999999997,2.895833333333333,1.5679166666666664,1.3279166666666666,1.5679166668656954,1.3279166666666666,1.5679167018222266,1.327916708480408,-485.29065842017246,True,-284.266196771963,56.99367989495241,xyz/grid_0334_s_+0.240_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,334,raw/orca_outputs.tar.gz:orca_outputs/grid_0334_s_+0.240_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0335,grid_0335,10,xyz/grid_0335_s_+0.240_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,335,20,8,0.2399999999999997,2.9666666666666663,1.603333333333333,1.3633333333333333,1.6033333333442452,1.3633333333333333,1.6033333651594346,1.3633333218283483,-485.2042531176753,True,-284.261858484819,59.715996179006204,xyz/grid_0335_s_+0.240_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,335,raw/orca_outputs.tar.gz:orca_outputs/grid_0335_s_+0.240_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0336,grid_0336,10,xyz/grid_0336_s_+0.240_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,336,20,9,0.2399999999999997,3.0375,1.6387499999999997,1.39875,1.6387499999999775,1.39875,1.6387500721051853,1.3987500453549588,-485.104663136057,True,-284.256939792907,62.802521953781316,xyz/grid_0336_s_+0.240_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,336,raw/orca_outputs.tar.gz:orca_outputs/grid_0336_s_+0.240_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0337,grid_0337,10,xyz/grid_0337_s_+0.240_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,337,20,10,0.2399999999999997,3.108333333333333,1.6741666666666664,1.4341666666666666,1.674166666666259,1.4341666666666668,1.67416672685087,1.4341667437176198,-484.9938516653427,True,-284.25156632107,66.17442644011243,xyz/grid_0337_s_+0.240_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,337,raw/orca_outputs.tar.gz:orca_outputs/grid_0337_s_+0.240_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0338,grid_0338,10,xyz/grid_0338_s_+0.240_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,338,20,11,0.2399999999999997,3.1791666666666663,1.709583333333333,1.4695833333333332,1.7095833337582906,1.4695833333333337,1.709583374646592,1.469583361740886,-484.8766289669428,True,-284.24585090189,69.76090612382637,xyz/grid_0338_s_+0.240_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,338,raw/orca_outputs.tar.gz:orca_outputs/grid_0338_s_+0.240_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0339,grid_0339,10,xyz/grid_0339_s_+0.240_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,339,20,12,0.2399999999999997,3.25,1.745,1.505,1.7450000000186874,1.505,1.745000062154822,1.5050000414031424,-484.7525025394875,True,-284.2398747656,73.51098826407706,xyz/grid_0339_s_+0.240_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,339,raw/orca_outputs.tar.gz:orca_outputs/grid_0339_s_+0.240_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0340,grid_0340,10,xyz/grid_0340_s_+0.240_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,340,20,13,0.2399999999999997,3.320833333333333,1.7804166666666663,1.5404166666666663,1.780416666736306,1.5404166666666663,1.7804167370523893,1.5404166920115365,-484.6240434117389,True,-284.233714159167,77.37682716676713,xyz/grid_0340_s_+0.240_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,340,raw/orca_outputs.tar.gz:orca_outputs/grid_0340_s_+0.240_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0341,grid_0341,10,xyz/grid_0341_s_+0.240_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,341,20,14,0.2399999999999997,3.3916666666666666,1.8158333333333327,1.5758333333333334,1.815833332062464,1.5758333333333334,1.815833373042503,1.5758333584212456,-484.49507875040206,True,-284.227431529295,81.31923693346364,xyz/grid_0341_s_+0.240_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,341,raw/orca_outputs.tar.gz:orca_outputs/grid_0341_s_+0.240_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0342,grid_0342,10,xyz/grid_0342_s_+0.240_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,342,20,15,0.2399999999999997,3.4624999999999995,1.85125,1.6112499999999998,1.8512499971219831,1.6112499999999998,1.851250048558662,1.611250009054391,-484.3625213504373,True,-284.221069592405,85.31141260534041,xyz/grid_0342_s_+0.240_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,342,raw/orca_outputs.tar.gz:orca_outputs/grid_0342_s_+0.240_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0343,grid_0343,10,xyz/grid_0343_s_+0.240_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,343,20,16,0.2399999999999997,3.533333333333333,1.8866666666666665,1.6466666666666667,1.8866666664070373,1.6466666666666665,1.8866666876762244,1.6466666909110643,-484.229536811427,True,-284.214657755383,89.33490108281184,xyz/grid_0343_s_+0.240_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,343,raw/orca_outputs.tar.gz:orca_outputs/grid_0343_s_+0.240_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0344,grid_0344,10,xyz/grid_0344_s_+0.240_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,344,20,17,0.2399999999999997,3.604166666666666,1.922083333333333,1.6820833333333332,1.922083328837332,1.6820833333333332,1.9220833752740363,1.682083356630342,-484.0976896590559,True,-284.208234322207,93.36566625676072,xyz/grid_0344_s_+0.240_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,344,raw/orca_outputs.tar.gz:orca_outputs/grid_0344_s_+0.240_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0345,grid_0345,10,xyz/grid_0345_s_+0.240_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,345,20,18,0.2399999999999997,3.675,1.9575,1.7175,1.9574999994837927,1.7175,1.9575000388493673,1.7174999743889547,-483.966607000026,True,-284.201837743858,97.37957977233472,xyz/grid_0345_s_+0.240_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,345,raw/orca_outputs.tar.gz:orca_outputs/grid_0345_s_+0.240_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0346,grid_0346,10,xyz/grid_0346_s_+0.240_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,346,20,19,0.2399999999999997,3.7458333333333327,1.9929166666666664,1.7529166666666665,1.9929166657325388,1.7529166666666665,1.9929167212819665,1.7529166463102819,-483.8374745276328,True,-284.19549330951,101.3607724332547,xyz/grid_0346_s_+0.240_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,346,raw/orca_outputs.tar.gz:orca_outputs/grid_0346_s_+0.240_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0347,grid_0347,10,xyz/grid_0347_s_+0.240_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,347,20,20,0.2399999999999997,3.8166666666666655,2.0283333333333333,1.788333333333333,2.02833333176764,1.788333333333333,2.0283334131592996,1.7883333529252194,-483.7108270868701,True,-284.189216947819,105.29924885703538,xyz/grid_0347_s_+0.240_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,347,raw/orca_outputs.tar.gz:orca_outputs/grid_0347_s_+0.240_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0348,grid_0348,10,xyz/grid_0348_s_+0.240_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,348,20,21,0.2399999999999997,3.8874999999999993,2.06375,1.82375,2.0637499975401705,1.8237499999999995,2.0637500660137933,1.8237499779653237,-483.5870957479766,True,-284.183017040497,109.18974943987642,xyz/grid_0348_s_+0.240_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,348,raw/orca_outputs.tar.gz:orca_outputs/grid_0348_s_+0.240_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0349,grid_0349,10,xyz/grid_0349_s_+0.240_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,349,20,22,0.2399999999999997,3.958333333333333,2.099166666666666,1.8591666666666664,2.0991666629821952,1.8591666666666669,2.099166727924442,1.859166619730419,-483.4666233851426,True,-284.176913843242,113.01956353947449,xyz/grid_0349_s_+0.240_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,349,raw/orca_outputs.tar.gz:orca_outputs/grid_0349_s_+0.240_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0350,grid_0350,10,xyz/grid_0350_s_+0.240_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,350,20,23,0.2399999999999997,4.029166666666666,2.1345833333333326,1.894583333333333,2.134583328007596,1.8945833333333328,2.1345833500537275,1.8945832929839832,-483.349675744475,True,-284.170913902136,116.78458342729974,xyz/grid_0350_s_+0.240_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,350,raw/orca_outputs.tar.gz:orca_outputs/grid_0350_s_+0.240_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0351,grid_0351,10,xyz/grid_0351_s_+0.240_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,351,20,24,0.2399999999999997,4.1,2.17,1.93,2.1699999925540365,1.93,2.1700000287456755,1.9299999413488629,-483.2364529621729,True,-284.165038534053,120.47143256300589,xyz/grid_0351_s_+0.240_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,351,raw/orca_outputs.tar.gz:orca_outputs/grid_0351_s_+0.240_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0352,grid_0352,10,xyz/grid_0352_s_+0.360_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,352,21,0,0.3599999999999999,2.4,1.38,1.02,1.3800000064143478,1.02,1.3800000161814223,1.020000014262814,-485.34854898858725,True,-284.267672538715,56.067622276577474,xyz/grid_0352_s_+0.360_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,352,raw/orca_outputs.tar.gz:orca_outputs/grid_0352_s_+0.360_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0353,grid_0353,10,xyz/grid_0353_s_+0.360_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,353,21,1,0.3599999999999999,2.470833333333333,1.4154166666666663,1.055416666666667,1.4154166626857667,1.0554166666666664,1.4154166765539966,1.0554166686471593,-485.4742968573138,True,-284.274642651382,51.69381054272652,xyz/grid_0353_s_+0.360_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,353,raw/orca_outputs.tar.gz:orca_outputs/grid_0353_s_+0.360_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0354,grid_0354,10,xyz/grid_0354_s_+0.360_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,354,21,2,0.3599999999999999,2.5416666666666665,1.4508333333333332,1.090833333333333,1.4508333387954395,1.0908333333333335,1.4508333521097123,1.0908333092353344,-485.5561519760095,True,-284.278812648547,49.077097814885846,xyz/grid_0354_s_+0.360_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,354,raw/orca_outputs.tar.gz:orca_outputs/grid_0354_s_+0.360_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0355,grid_0355,10,xyz/grid_0355_s_+0.360_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,355,21,3,0.3599999999999999,2.6125,1.4862499999999998,1.12625,1.4862500013054898,1.1262500000000002,1.4862500030824335,1.1262500188512081,-485.5940245297059,True,-284.280693609672,47.89677688857949,xyz/grid_0355_s_+0.360_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,355,raw/orca_outputs.tar.gz:orca_outputs/grid_0355_s_+0.360_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0356,grid_0356,10,xyz/grid_0356_s_+0.360_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,356,21,4,0.3599999999999999,2.683333333333333,1.5216666666666665,1.1616666666666666,1.5216666683032698,1.1616666666666666,1.5216666457519035,1.1616666882699855,-485.59681591038463,True,-284.280712045391,47.88520830026404,xyz/grid_0356_s_+0.360_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,356,raw/orca_outputs.tar.gz:orca_outputs/grid_0356_s_+0.360_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0357,grid_0357,10,xyz/grid_0357_s_+0.360_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,357,21,5,0.3599999999999999,2.7541666666666664,1.5570833333333332,1.1970833333333333,1.557083334899494,1.1970833333333335,1.5570833413834095,1.1970833087202575,-485.5706524054227,True,-284.279227761517,48.81661049339332,xyz/grid_0357_s_+0.360_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,357,raw/orca_outputs.tar.gz:orca_outputs/grid_0357_s_+0.360_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0358,grid_0358,10,xyz/grid_0358_s_+0.360_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,358,21,6,0.3599999999999999,2.825,1.5924999999999998,1.2325,1.5925000000710423,1.2325,1.5925000340809667,1.2325000212502808,-485.5191478559655,True,-284.276530450036,50.50919900223814,xyz/grid_0358_s_+0.360_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,358,raw/orca_outputs.tar.gz:orca_outputs/grid_0358_s_+0.360_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0359,grid_0359,10,xyz/grid_0359_s_+0.360_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,359,21,7,0.3599999999999999,2.895833333333333,1.6279166666666665,1.2679166666666666,1.6279166668580145,1.2679166666666666,1.627916667699036,1.2679166700281503,-485.4475223692817,True,-284.272879638089,52.800118086974834,xyz/grid_0359_s_+0.360_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,359,raw/orca_outputs.tar.gz:orca_outputs/grid_0359_s_+0.360_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0360,grid_0360,10,xyz/grid_0360_s_+0.360_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,360,21,8,0.3599999999999999,2.9666666666666663,1.663333333333333,1.3033333333333332,1.6633333333385434,1.3033333333333332,1.6633333149166953,1.303333342164242,-485.3585881571085,True,-284.268468953043,55.567864740464124,xyz/grid_0360_s_+0.360_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,360,raw/orca_outputs.tar.gz:orca_outputs/grid_0360_s_+0.360_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0361,grid_0361,10,xyz/grid_0361_s_+0.360_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,361,21,9,0.3599999999999999,3.0375,1.6987499999999998,1.33875,1.6987500000003577,1.33875,1.6987499799991186,1.338750013842046,-485.255161373638,True,-284.263437542101,58.72512277448906,xyz/grid_0361_s_+0.360_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,361,raw/orca_outputs.tar.gz:orca_outputs/grid_0361_s_+0.360_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0362,grid_0362,10,xyz/grid_0362_s_+0.360_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,362,21,10,0.3599999999999999,3.108333333333333,1.7341666666666664,1.3741666666666663,1.7341666667644309,1.3741666666666668,1.7341667013844637,1.3741666592026514,-485.1404430753212,True,-284.257906443561,62.19593951029146,xyz/grid_0362_s_+0.360_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,362,raw/orca_outputs.tar.gz:orca_outputs/grid_0362_s_+0.360_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0363,grid_0363,10,xyz/grid_0363_s_+0.360_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,363,21,11,0.3599999999999999,3.1791666666666663,1.769583333333333,1.4095833333333332,1.7695833333391098,1.4095833333333332,1.7695834117576588,1.409583370060357,-485.017030493439,True,-284.251998608983,65.90316167919082,xyz/grid_0363_s_+0.360_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,363,raw/orca_outputs.tar.gz:orca_outputs/grid_0363_s_+0.360_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0364,grid_0364,10,xyz/grid_0364_s_+0.360_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,364,21,12,0.3599999999999999,3.25,1.805,1.445,1.805000000047696,1.445,1.8050000827805954,1.4450000387930646,-484.88707223853135,True,-284.245812949235,69.78472177438191,xyz/grid_0364_s_+0.360_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,364,raw/orca_outputs.tar.gz:orca_outputs/grid_0364_s_+0.360_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0365,grid_0365,10,xyz/grid_0365_s_+0.360_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,365,21,13,0.3599999999999999,3.320833333333333,1.8404166666666664,1.4804166666666665,1.840416666876613,1.480416666666666,1.8404166993557431,1.4804166936979362,-484.7524189698032,True,-284.239426322761,73.79239039412623,xyz/grid_0365_s_+0.360_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,365,raw/orca_outputs.tar.gz:orca_outputs/grid_0365_s_+0.360_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0366,grid_0366,10,xyz/grid_0366_s_+0.360_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,366,21,14,0.3599999999999999,3.3916666666666666,1.8758333333333328,1.5158333333333334,1.8758333325447687,1.5158333333333334,1.8758333799826123,1.515833344703767,-484.6182111520948,True,-284.232897327279,77.8893969152144,xyz/grid_0366_s_+0.360_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,366,raw/orca_outputs.tar.gz:orca_outputs/grid_0366_s_+0.360_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0367,grid_0367,10,xyz/grid_0367_s_+0.360_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,367,21,15,0.3599999999999999,3.4624999999999995,1.91125,1.5512499999999998,1.9112499981188669,1.55125,1.9112500557858687,1.551249998335707,-484.4791480252075,True,-284.226280254757,82.04167261331715,xyz/grid_0367_s_+0.360_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,367,raw/orca_outputs.tar.gz:orca_outputs/grid_0367_s_+0.360_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0368,grid_0368,10,xyz/grid_0368_s_+0.360_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,368,21,16,0.3599999999999999,3.533333333333333,1.9466666666666663,1.586666666666667,1.94666666266026,1.586666666666667,1.9466667236934299,1.5866666586126068,-484.3395908023791,True,-284.219631578085,86.21378021497972,xyz/grid_0368_s_+0.360_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,368,raw/orca_outputs.tar.gz:orca_outputs/grid_0368_s_+0.360_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0369,grid_0369,10,xyz/grid_0369_s_+0.360_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,369,21,17,0.3599999999999999,3.604166666666666,1.982083333333333,1.622083333333333,1.9820833328719003,1.622083333333333,1.9820833994519826,1.622083315300296,-484.2005561845248,True,-284.212985340328,90.38435737438859,xyz/grid_0369_s_+0.360_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,369,raw/orca_outputs.tar.gz:orca_outputs/grid_0369_s_+0.360_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0370,grid_0370,10,xyz/grid_0370_s_+0.360_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,370,21,18,0.3599999999999999,3.675,2.0175,1.6575,2.0174999990027005,1.6574999999999998,2.017500027529216,1.6574999999734765,-484.0629010591023,True,-284.206359439489,94.54217292504447,xyz/grid_0370_s_+0.360_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,370,raw/orca_outputs.tar.gz:orca_outputs/grid_0370_s_+0.360_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0371,grid_0371,10,xyz/grid_0371_s_+0.360_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,371,21,19,0.3599999999999999,3.7458333333333327,2.0529166666666665,1.6929166666666664,2.0529166647215584,1.6929166666666662,2.052916730970747,1.692916665494036,-483.9273397680965,True,-284.199778450547,98.67180583485724,xyz/grid_0371_s_+0.360_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,371,raw/orca_outputs.tar.gz:orca_outputs/grid_0371_s_+0.360_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0372,grid_0372,10,xyz/grid_0372_s_+0.360_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,372,21,20,0.3599999999999999,3.8166666666666655,2.088333333333333,1.7283333333333333,2.0883333298653888,1.7283333333333335,2.0883333882360695,1.7283333202795659,-483.79445982571394,True,-284.193269611478,102.75616401580638,xyz/grid_0372_s_+0.360_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,372,raw/orca_outputs.tar.gz:orca_outputs/grid_0372_s_+0.360_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0373,grid_0373,10,xyz/grid_0373_s_+0.360_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,373,21,21,0.3599999999999999,3.8874999999999993,2.12375,1.7637499999999997,2.123749994283161,1.7637499999999997,2.1237500990946225,1.7637499621253125,-483.6647360156389,True,-284.18685231979,106.78307534786772,xyz/grid_0373_s_+0.360_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,373,raw/orca_outputs.tar.gz:orca_outputs/grid_0373_s_+0.360_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0374,grid_0374,10,xyz/grid_0374_s_+0.360_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,374,21,22,0.3599999999999999,3.958333333333333,2.1591666666666667,1.7991666666666666,2.1591666578854998,1.7991666666666664,2.159166711009564,1.7991666341107357,-483.5385446192124,True,-284.180536615239,110.74623978897667,xyz/grid_0374_s_+0.360_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,374,raw/orca_outputs.tar.gz:orca_outputs/grid_0374_s_+0.360_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0375,grid_0375,10,xyz/grid_0375_s_+0.360_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,375,21,23,0.3599999999999999,4.029166666666666,2.194583333333333,1.834583333333333,2.194583320611361,1.8345833333333328,2.1945833344542907,1.8345832814951644,-483.4161752381145,True,-284.174336430155,114.63691467014776,xyz/grid_0375_s_+0.360_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,375,raw/orca_outputs.tar.gz:orca_outputs/grid_0375_s_+0.360_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0376,grid_0376,10,xyz/grid_0376_s_+0.360_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,376,21,24,0.3599999999999999,4.1,2.2299999999999995,1.87,2.229999997336161,1.87,2.2300000799781055,1.8699999648518193,-483.29784163464,True,-284.168270948172,118.44306207923968,xyz/grid_0376_s_+0.360_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,376,raw/orca_outputs.tar.gz:orca_outputs/grid_0376_s_+0.360_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0377,grid_0377,10,xyz/grid_0377_s_+0.480_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,377,22,0,0.4799999999999995,2.4,1.4399999999999995,0.9600000000000002,1.4399999967096,0.9600000000000002,1.4400000095988392,0.9599999909038976,-485.4152714389828,True,-284.269447186386,54.954014049883895,xyz/grid_0377_s_+0.480_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,377,raw/orca_outputs.tar.gz:orca_outputs/grid_0377_s_+0.480_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0378,grid_0378,10,xyz/grid_0378_s_+0.480_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,378,22,1,0.4799999999999995,2.470833333333333,1.4754166666666664,0.9954166666666668,1.4754166774367723,0.9954166666666668,1.4754167066437607,0.9954166492243443,-485.5972468882045,True,-284.278620468888,49.197692371627696,xyz/grid_0378_s_+0.480_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,378,raw/orca_outputs.tar.gz:orca_outputs/grid_0378_s_+0.480_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0379,grid_0379,10,xyz/grid_0379_s_+0.480_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,379,22,2,0.4799999999999995,2.5416666666666665,1.510833333333333,1.0308333333333335,1.510833334127203,1.0308333333333333,1.5108333605933706,1.0308333486883519,-485.71097057936834,True,-284.284450116751,45.539533107155194,xyz/grid_0379_s_+0.480_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,379,raw/orca_outputs.tar.gz:orca_outputs/grid_0379_s_+0.480_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0380,grid_0380,10,xyz/grid_0380_s_+0.480_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,380,22,3,0.4799999999999995,2.6125,1.5462499999999997,1.06625,1.546250001393067,1.0662500000000004,1.5462500032472102,1.0662499985617557,-485.7706715634865,True,-284.287562408107,43.58654079519124,xyz/grid_0380_s_+0.480_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,380,raw/orca_outputs.tar.gz:orca_outputs/grid_0380_s_+0.480_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0381,grid_0381,10,xyz/grid_0381_s_+0.480_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,381,22,4,0.4799999999999995,2.683333333333333,1.5816666666666663,1.1016666666666668,1.581666666825116,1.1016666666666666,1.5816666529939367,1.1016666883277464,-485.7881221001011,True,-284.288473363426,43.01490770207051,xyz/grid_0381_s_+0.480_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,381,raw/orca_outputs.tar.gz:orca_outputs/grid_0381_s_+0.480_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0382,grid_0382,10,xyz/grid_0382_s_+0.480_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,382,22,5,0.4799999999999995,2.7541666666666664,1.617083333333333,1.1370833333333334,1.61708333491321,1.1370833333333337,1.6170833596942278,1.137083344024539,-485.7695640782673,True,-284.287605743306,43.55934754726118,xyz/grid_0382_s_+0.480_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,382,raw/orca_outputs.tar.gz:orca_outputs/grid_0382_s_+0.480_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0383,grid_0383,10,xyz/grid_0383_s_+0.480_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,383,22,6,0.4799999999999995,2.825,1.6524999999999996,1.1725,1.6525000000326948,1.1725,1.6524999790447503,1.1725000403631927,-485.72267206912,True,-284.285304354597,45.00349076568741,xyz/grid_0383_s_+0.480_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,383,raw/orca_outputs.tar.gz:orca_outputs/grid_0383_s_+0.480_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0384,grid_0384,10,xyz/grid_0384_s_+0.480_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,384,22,7,0.4799999999999995,2.895833333333333,1.6879166666666665,1.2079166666666667,1.6879166669588117,1.207916666666667,1.687916690863851,1.2079166725571966,-485.6512629315701,True,-284.281856399597,47.16711519430302,xyz/grid_0384_s_+0.480_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,384,raw/orca_outputs.tar.gz:orca_outputs/grid_0384_s_+0.480_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0385,grid_0385,10,xyz/grid_0385_s_+0.480_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,385,22,8,0.4799999999999995,2.9666666666666663,1.723333333333333,1.2433333333333334,1.723333333329801,1.2433333333333336,1.7233333282897523,1.2433333314087065,-485.56199070201086,True,-284.277500167593,49.900692048029654,xyz/grid_0385_s_+0.480_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,385,raw/orca_outputs.tar.gz:orca_outputs/grid_0385_s_+0.480_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0386,grid_0386,10,xyz/grid_0386_s_+0.480_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,386,22,9,0.4799999999999995,3.0375,1.7587499999999996,1.27875,1.7587500000030405,1.2787500000000005,1.7587499803497941,1.2787500139505406,-485.4574090277383,True,-284.272450387855,53.06947667558442,xyz/grid_0386_s_+0.480_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,386,raw/orca_outputs.tar.gz:orca_outputs/grid_0386_s_+0.480_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0387,grid_0387,10,xyz/grid_0387_s_+0.480_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,387,22,10,0.4799999999999995,3.108333333333333,1.7941666666666662,1.3141666666666667,1.7941666668901786,1.3141666666666665,1.7941666364422855,1.314166692752952,-485.3398715407628,True,-284.266844715865,56.587088957797725,xyz/grid_0387_s_+0.480_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,387,raw/orca_outputs.tar.gz:orca_outputs/grid_0387_s_+0.480_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0388,grid_0388,10,xyz/grid_0388_s_+0.480_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,388,22,11,0.4799999999999995,3.1791666666666663,1.829583333333333,1.3495833333333334,1.8295833333461533,1.3495833333333331,1.829583350393396,1.349583308821187,-485.2121391894146,True,-284.260796008272,60.382710278230945,xyz/grid_0388_s_+0.480_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,388,raw/orca_outputs.tar.gz:orca_outputs/grid_0388_s_+0.480_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0389,grid_0389,10,xyz/grid_0389_s_+0.480_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,389,22,12,0.4799999999999995,3.25,1.865,1.3850000000000002,1.8649999999220304,1.3850000000000002,1.8650000277825185,1.3850000255653818,-485.08017122894,True,-284.254408708677,64.39080128778487,xyz/grid_0389_s_+0.480_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,389,raw/orca_outputs.tar.gz:orca_outputs/grid_0389_s_+0.480_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0390,grid_0390,10,xyz/grid_0390_s_+0.480_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,390,22,13,0.4799999999999995,3.320833333333333,1.9004166666666664,1.4204166666666669,1.900416666347589,1.4204166666666662,1.9004167223031587,1.420416699488361,-484.939702242042,True,-284.247784753255,68.54739607083503,xyz/grid_0390_s_+0.480_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,390,raw/orca_outputs.tar.gz:orca_outputs/grid_0390_s_+0.480_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0391,grid_0391,10,xyz/grid_0391_s_+0.480_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,391,22,14,0.4799999999999995,3.3916666666666666,1.935833333333333,1.4558333333333335,1.9358333323855443,1.455833333333333,1.9358333951815192,1.4558333229028235,-484.7954843621269,True,-284.241006019222,72.80111589869114,xyz/grid_0391_s_+0.480_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,391,raw/orca_outputs.tar.gz:orca_outputs/grid_0391_s_+0.480_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0392,grid_0392,10,xyz/grid_0392_s_+0.480_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,392,22,15,0.4799999999999995,3.4624999999999995,1.9712499999999995,1.49125,1.9712499976958413,1.4912500000000002,1.9712500307798713,1.491249978920853,-484.6490555426184,True,-284.234126863926,77.11785102049456,xyz/grid_0392_s_+0.480_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,392,raw/orca_outputs.tar.gz:orca_outputs/grid_0392_s_+0.480_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0393,grid_0393,10,xyz/grid_0393_s_+0.480_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,393,22,16,0.4799999999999995,3.533333333333333,2.0066666666666664,1.5266666666666668,2.006666661782896,1.526666666666667,2.0066666992070408,1.5266666833797842,-484.50174776634026,True,-284.227195564526,81.46730706154999,xyz/grid_0393_s_+0.480_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,393,raw/orca_outputs.tar.gz:orca_outputs/grid_0393_s_+0.480_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0394,grid_0394,10,xyz/grid_0394_s_+0.480_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,394,22,17,0.4799999999999995,3.604166666666666,2.042083333333333,1.5620833333333333,2.04208333275013,1.5620833333333333,2.0420833246288814,1.5620833488157047,-484.3547070268089,True,-284.220259200749,85.81994104717516,xyz/grid_0394_s_+0.480_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,394,raw/orca_outputs.tar.gz:orca_outputs/grid_0394_s_+0.480_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0395,grid_0395,10,xyz/grid_0395_s_+0.480_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,395,22,18,0.4799999999999995,3.675,2.0775,1.5975,2.077499998742976,1.5975,2.0775000019714422,1.5975000026726864,-484.2089103295339,True,-284.213350894471,90.15496868637176,xyz/grid_0395_s_+0.480_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,395,raw/orca_outputs.tar.gz:orca_outputs/grid_0395_s_+0.480_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0396,grid_0396,10,xyz/grid_0396_s_+0.480_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,396,22,19,0.4799999999999995,3.7458333333333327,2.112916666666666,1.6329166666666666,2.1129166641700654,1.6329166666666663,2.1129166988230756,1.6329166495805265,-484.0651796739206,True,-284.206491827893,94.45909794728877,xyz/grid_0396_s_+0.480_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,396,raw/orca_outputs.tar.gz:orca_outputs/grid_0396_s_+0.480_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0397,grid_0397,10,xyz/grid_0397_s_+0.480_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,397,22,20,0.4799999999999995,3.8166666666666655,2.148333333333333,1.6683333333333334,2.14833332871195,1.6683333333333334,2.1483333395392297,1.6683332912048257,-483.92419788082617,True,-284.199703656845,98.71873959147909,xyz/grid_0397_s_+0.480_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,397,raw/orca_outputs.tar.gz:orca_outputs/grid_0397_s_+0.480_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0398,grid_0398,10,xyz/grid_0398_s_+0.480_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,398,22,21,0.4799999999999995,3.8874999999999993,2.1837499999999994,1.70375,2.183749991893657,1.7037499999999997,2.183750000415168,1.7037500450078134,-483.7865222402956,True,-284.193014883748,102.91600807969397,xyz/grid_0398_s_+0.480_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,398,raw/orca_outputs.tar.gz:orca_outputs/grid_0398_s_+0.480_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0399,grid_0399,10,xyz/grid_0399_s_+0.480_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,399,22,22,0.4799999999999995,3.958333333333333,2.2191666666666663,1.7391666666666667,2.2191666649433808,1.7391666666666663,2.219166675294718,1.7391666298210076,-483.652596345229,True,-284.186439238314,107.0422878876072,xyz/grid_0399_s_+0.480_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,399,raw/orca_outputs.tar.gz:orca_outputs/grid_0399_s_+0.480_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0400,grid_0400,10,xyz/grid_0400_s_+0.480_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,400,22,23,0.4799999999999995,4.029166666666666,2.2545833333333327,1.7745833333333332,2.254583330365398,1.7745833333333334,2.2545833940151394,1.7745833161777613,-483.52276424489696,True,-284.179985138384,111.0922967402389,xyz/grid_0400_s_+0.480_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,400,raw/orca_outputs.tar.gz:orca_outputs/grid_0400_s_+0.480_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0401,grid_0401,10,xyz/grid_0401_s_+0.480_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,401,22,24,0.4799999999999995,4.1,2.29,1.81,2.289999995197991,1.81,2.2900000763434933,1.8099999926665529,-483.3972825723396,True,-284.173663779329,115.0590094362019,xyz/grid_0401_s_+0.480_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,401,raw/orca_outputs.tar.gz:orca_outputs/grid_0401_s_+0.480_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0402,grid_0402,10,xyz/grid_0402_s_+0.600_sig_2.400_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,402,23,0,0.5999999999999996,2.4,1.4999999999999998,0.9000000000000001,1.4999999865867433,0.9000000000000004,1.4999999984085355,0.8999999993793516,-485.3651223777337,True,-284.266310006479,56.92262416337579,xyz/grid_0402_s_+0.600_sig_2.400_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,402,raw/orca_outputs.tar.gz:orca_outputs/grid_0402_s_+0.600_sig_2.400_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0403,grid_0403,10,xyz/grid_0403_s_+0.600_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,403,23,1,0.5999999999999996,2.470833333333333,1.5354166666666664,0.9354166666666668,1.535416668369065,0.9354166666666668,1.5354166747516824,0.9354166652369796,-485.6393467778333,True,-284.279248676025,48.803486441469516,xyz/grid_0403_s_+0.600_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,403,raw/orca_outputs.tar.gz:orca_outputs/grid_0403_s_+0.600_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0404,grid_0404,10,xyz/grid_0404_s_+0.600_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,404,23,2,0.5999999999999996,2.5416666666666665,1.570833333333333,0.9708333333333334,1.5708333342553678,0.9708333333333334,1.570833377851872,0.9708333499786924,-485.8184495777214,True,-284.287980518995,43.324172251758455,xyz/grid_0404_s_+0.600_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,404,raw/orca_outputs.tar.gz:orca_outputs/grid_0404_s_+0.600_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0405,grid_0405,10,xyz/grid_0405_s_+0.600_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,405,23,3,0.5999999999999996,2.6125,1.6062499999999995,1.00625,1.6062500004100138,1.00625,1.606250042640042,1.0062499814152748,-485.924828089488,True,-284.2933064546,39.98209720139734,xyz/grid_0405_s_+0.600_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,405,raw/orca_outputs.tar.gz:orca_outputs/grid_0405_s_+0.600_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0406,grid_0406,10,xyz/grid_0406_s_+0.600_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,406,23,4,0.5999999999999996,2.683333333333333,1.6416666666666664,1.0416666666666667,1.6416666668186553,1.0416666666666667,1.6416667080445275,1.0416667200394645,-485.9736806797983,True,-284.295879663762,38.36738407349993,xyz/grid_0406_s_+0.600_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,406,raw/orca_outputs.tar.gz:orca_outputs/grid_0406_s_+0.600_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0407,grid_0407,10,xyz/grid_0407_s_+0.600_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,407,23,5,0.5999999999999996,2.7541666666666664,1.677083333333333,1.0770833333333334,1.6770833337561868,1.0770833333333334,1.677083330598744,1.0770833230655525,-485.97759014031607,True,-284.296235422028,38.14414239108408,xyz/grid_0407_s_+0.600_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,407,raw/orca_outputs.tar.gz:orca_outputs/grid_0407_s_+0.600_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0408,grid_0408,10,xyz/grid_0408_s_+0.600_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,408,23,6,0.5999999999999996,2.825,1.7124999999999997,1.1125,1.712500000030743,1.1125000000000005,1.712500030295185,1.11250002330675,-485.9445249106972,True,-284.294808953098,39.039265159110776,xyz/grid_0408_s_+0.600_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,408,raw/orca_outputs.tar.gz:orca_outputs/grid_0408_s_+0.600_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0409,grid_0409,10,xyz/grid_0409_s_+0.600_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,409,23,7,0.5999999999999996,2.895833333333333,1.7479166666666663,1.1479166666666667,1.747916666858404,1.1479166666666665,1.7479166457847153,1.1479166539772714,-485.8825797078696,True,-284.29195738684,40.8286500019346,xyz/grid_0409_s_+0.600_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,409,raw/orca_outputs.tar.gz:orca_outputs/grid_0409_s_+0.600_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0410,grid_0410,10,xyz/grid_0410_s_+0.600_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,410,23,8,0.5999999999999996,2.9666666666666663,1.783333333333333,1.1833333333333331,1.7833333333345949,1.1833333333333331,1.7833333475642434,1.1833333151397165,-485.797856714983,True,-284.287974564839,43.327908541090984,xyz/grid_0410_s_+0.600_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,410,raw/orca_outputs.tar.gz:orca_outputs/grid_0410_s_+0.600_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0411,grid_0411,10,xyz/grid_0411_s_+0.600_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,411,23,9,0.5999999999999996,3.0375,1.81875,1.21875,1.818750000024209,1.2187499999999998,1.8187499900230195,1.2187500031533205,-485.6937868857829,True,-284.283102878495,46.38493787659024,xyz/grid_0411_s_+0.600_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,411,raw/orca_outputs.tar.gz:orca_outputs/grid_0411_s_+0.600_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0412,grid_0412,10,xyz/grid_0412_s_+0.600_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,412,23,10,0.5999999999999996,3.108333333333333,1.8541666666666663,1.2541666666666669,1.8541666663408505,1.2541666666666669,1.854166695971773,1.254166666982426,-485.5798382155277,True,-284.277544207374,49.873056668241716,xyz/grid_0412_s_+0.600_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,412,raw/orca_outputs.tar.gz:orca_outputs/grid_0412_s_+0.600_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0413,grid_0413,10,xyz/grid_0413_s_+0.600_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,413,23,11,0.5999999999999996,3.1791666666666663,1.889583333333333,1.2895833333333333,1.889583333320458,1.2895833333333335,1.8895833828207795,1.2895833577090015,-485.4513396030087,True,-284.271460016991,53.69094377556417,xyz/grid_0413_s_+0.600_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,413,raw/orca_outputs.tar.gz:orca_outputs/grid_0413_s_+0.600_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0414,grid_0414,10,xyz/grid_0414_s_+0.600_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,414,23,12,0.5999999999999996,3.25,1.925,1.3250000000000002,1.92499999992271,1.3250000000000002,1.9250000424727942,1.325000020720434,-485.3132786674658,True,-284.264963004849,57.76788044777596,xyz/grid_0414_s_+0.600_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,414,raw/orca_outputs.tar.gz:orca_outputs/grid_0414_s_+0.600_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0415,grid_0415,10,xyz/grid_0415_s_+0.600_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,415,23,13,0.5999999999999996,3.320833333333333,1.9604166666666665,1.3604166666666666,1.9604166663498128,1.3604166666666666,1.9604167012300904,1.3604166802619624,-485.1681244562718,True,-284.258170661284,62.03014038590243,xyz/grid_0415_s_+0.600_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,415,raw/orca_outputs.tar.gz:orca_outputs/grid_0415_s_+0.600_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0416,grid_0416,10,xyz/grid_0416_s_+0.600_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,416,23,14,0.5999999999999996,3.3916666666666666,1.995833333333333,1.3958333333333337,1.9958333323480624,1.3958333333333333,1.995833396137927,1.395833363830389,-485.0180043864098,True,-284.251166426949,66.42536378967276,xyz/grid_0416_s_+0.600_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,416,raw/orca_outputs.tar.gz:orca_outputs/grid_0416_s_+0.600_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0417,grid_0417,10,xyz/grid_0417_s_+0.600_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,417,23,15,0.5999999999999996,3.4624999999999995,2.03125,1.43125,2.0312499975071665,1.43125,2.0312500213864393,1.43124999000078,-484.8646844072036,True,-284.244029002587,70.90416519722757,xyz/grid_0417_s_+0.600_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,417,raw/orca_outputs.tar.gz:orca_outputs/grid_0417_s_+0.600_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0418,grid_0418,10,xyz/grid_0418_s_+0.600_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,418,23,16,0.5999999999999996,3.533333333333333,2.0666666666666664,1.4666666666666668,2.0666666612449216,1.4666666666666668,2.0666666338234783,1.466666648781002,-484.70967835205647,True,-284.236815719593,75.43056861507972,xyz/grid_0418_s_+0.600_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,418,raw/orca_outputs.tar.gz:orca_outputs/grid_0418_s_+0.600_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0419,grid_0419,10,xyz/grid_0419_s_+0.600_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,419,23,17,0.5999999999999996,3.604166666666666,2.102083333333333,1.5020833333333332,2.1020833326278043,1.5020833333333332,2.102083297372821,1.5020833384731556,-484.5542999316414,True,-284.229573507078,79.9751255814178,xyz/grid_0419_s_+0.600_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,419,raw/orca_outputs.tar.gz:orca_outputs/grid_0419_s_+0.600_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0420,grid_0420,10,xyz/grid_0420_s_+0.600_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,420,23,18,0.5999999999999996,3.675,2.1375,1.5375,2.137499998495301,1.5375000000000003,2.137500009617644,1.5375000033962525,-484.3996853073606,True,-284.222350176242,84.50783411528998,xyz/grid_0420_s_+0.600_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,420,raw/orca_outputs.tar.gz:orca_outputs/grid_0420_s_+0.600_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0421,grid_0421,10,xyz/grid_0421_s_+0.600_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,421,23,19,0.5999999999999996,3.7458333333333327,2.172916666666666,1.5729166666666663,2.172916663733155,1.5729166666666667,2.172916656755148,1.5729166601534914,-484.2468093578861,True,-284.215184362195,89.00445031917427,xyz/grid_0421_s_+0.600_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,421,raw/orca_outputs.tar.gz:orca_outputs/grid_0421_s_+0.600_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0422,grid_0422,10,xyz/grid_0422_s_+0.600_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,422,23,20,0.5999999999999996,3.8166666666666655,2.208333333333333,1.6083333333333334,2.20833332794398,1.6083333333333334,2.208333394601327,1.6083333150302686,-484.09649860302926,True,-284.208095361356,93.45286550726274,xyz/grid_0422_s_+0.600_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,422,raw/orca_outputs.tar.gz:orca_outputs/grid_0422_s_+0.600_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0423,grid_0423,10,xyz/grid_0423_s_+0.600_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,423,23,21,0.5999999999999996,3.8874999999999993,2.2437499999999995,1.6437499999999998,2.2437499906177027,1.6437499999999998,2.243749995974187,1.6437499871544432,-483.94943982982,True,-284.201101536543,97.84155683738105,xyz/grid_0423_s_+0.600_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,423,raw/orca_outputs.tar.gz:orca_outputs/grid_0423_s_+0.600_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0424,grid_0424,10,xyz/grid_0424_s_+0.600_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,424,23,22,0.5999999999999996,3.958333333333333,2.2791666666666663,1.6791666666666667,2.2791666645876822,1.6791666666666665,2.2791666919069646,1.6791667061295052,-483.8061930203417,True,-284.194216310499,102.16210141106039,xyz/grid_0424_s_+0.600_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,424,raw/orca_outputs.tar.gz:orca_outputs/grid_0424_s_+0.600_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0425,grid_0425,10,xyz/grid_0425_s_+0.600_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,425,23,23,0.5999999999999996,4.029166666666666,2.3145833333333328,1.7145833333333331,2.314583329623616,1.7145833333333331,2.314583335604238,1.7145833705986808,-483.66720131459687,True,-284.18746328929,106.399686198235,xyz/grid_0425_s_+0.600_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,425,raw/orca_outputs.tar.gz:orca_outputs/grid_0425_s_+0.600_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0426,grid_0426,10,xyz/grid_0426_s_+0.600_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,426,23,24,0.5999999999999996,4.1,2.35,1.75,2.3499999936814997,1.7499999999999998,2.350000034342411,1.7500000352061118,-483.5328020872523,True,-284.18084486078,110.55281279168406,xyz/grid_0426_s_+0.600_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,426,raw/orca_outputs.tar.gz:orca_outputs/grid_0426_s_+0.600_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0427,grid_0427,10,xyz/grid_0427_s_+0.720_sig_2.471_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,427,24,1,0.7199999999999998,2.470833333333333,1.5954166666666665,0.8754166666666667,1.5954166684941118,0.8754166666666668,1.5954167342246532,0.8754166882079654,-485.5096161272904,True,-284.272955633814,52.75243004957687,xyz/grid_0427_s_+0.720_sig_2.471_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,427,raw/orca_outputs.tar.gz:orca_outputs/grid_0427_s_+0.720_sig_2.471_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0428,grid_0428,10,xyz/grid_0428_s_+0.720_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,428,24,2,0.7199999999999998,2.5416666666666665,1.6308333333333331,0.9108333333333334,1.6308333322783617,0.9108333333333334,1.630833401247314,0.9108333268270155,-485.8034566306183,True,-284.286418106971,44.30460059923565,xyz/grid_0428_s_+0.720_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,428,raw/orca_outputs.tar.gz:orca_outputs/grid_0428_s_+0.720_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0429,grid_0429,10,xyz/grid_0429_s_+0.720_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,429,24,3,0.7199999999999998,2.6125,1.6662499999999998,0.94625,1.6662500003790026,0.94625,1.6662500715549364,0.9462499991870301,-485.99514374744217,True,-284.295407121808,38.663908626507244,xyz/grid_0429_s_+0.720_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,429,raw/orca_outputs.tar.gz:orca_outputs/grid_0429_s_+0.720_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0430,grid_0430,10,xyz/grid_0430_s_+0.720_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,430,24,4,0.7199999999999998,2.683333333333333,1.7016666666666664,0.9816666666666668,1.701666668186958,0.9816666666666668,1.701666660918261,0.9816666597959811,-486.1061435019826,True,-284.300799660945,35.28003922878007,xyz/grid_0430_s_+0.720_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,430,raw/orca_outputs.tar.gz:orca_outputs/grid_0430_s_+0.720_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0431,grid_0431,10,xyz/grid_0431_s_+0.720_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,431,24,5,0.7199999999999998,2.7541666666666664,1.737083333333333,1.0170833333333331,1.7370833336755154,1.0170833333333336,1.7370833857726424,1.017083327870489,-486.1536357010693,True,-284.303300249785,33.71089604093899,xyz/grid_0431_s_+0.720_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,431,raw/orca_outputs.tar.gz:orca_outputs/grid_0431_s_+0.720_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0432,grid_0432,10,xyz/grid_0432_s_+0.720_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,432,24,6,0.7199999999999998,2.825,1.7724999999999995,1.0525,1.7725000000174584,1.0525000000000002,1.7725000277303748,1.0525000466740644,-486.1517446314584,True,-284.303481182447,33.597359081381356,xyz/grid_0432_s_+0.720_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,432,raw/orca_outputs.tar.gz:orca_outputs/grid_0432_s_+0.720_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0433,grid_0433,10,xyz/grid_0433_s_+0.720_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,433,24,7,0.7199999999999998,2.895833333333333,1.8079166666666664,1.0879166666666666,1.807916666731336,1.0879166666666669,1.8079166337482275,1.0879166493210684,-486.1113284589693,True,-284.301806984473,34.647934171531006,xyz/grid_0433_s_+0.720_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,433,raw/orca_outputs.tar.gz:orca_outputs/grid_0433_s_+0.720_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0434,grid_0434,10,xyz/grid_0434_s_+0.720_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,434,24,8,0.7199999999999998,2.9666666666666663,1.843333333333333,1.1233333333333333,1.8433333333333344,1.1233333333333333,1.8433333408958763,1.1233333411547732,-486.04087040415067,True,-284.298654373234,36.626227592034006,xyz/grid_0434_s_+0.720_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,434,raw/orca_outputs.tar.gz:orca_outputs/grid_0434_s_+0.720_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0435,grid_0435,10,xyz/grid_0435_s_+0.720_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,435,24,9,0.7199999999999998,3.0375,1.87875,1.15875,1.8787499998792625,1.1587499999999995,1.8787500219848643,1.158750009840931,-485.94859589725263,True,-284.294331847512,39.3386534344634,xyz/grid_0435_s_+0.720_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,435,raw/orca_outputs.tar.gz:orca_outputs/grid_0435_s_+0.720_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0436,grid_0436,10,xyz/grid_0436_s_+0.720_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,436,24,10,0.7199999999999998,3.108333333333333,1.9141666666666663,1.1941666666666666,1.9141666666614725,1.1941666666666666,1.9141666991827255,1.1941666460407663,-485.8365854769753,True,-284.289097221148,42.62343107107197,xyz/grid_0436_s_+0.720_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,436,raw/orca_outputs.tar.gz:orca_outputs/grid_0436_s_+0.720_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0437,grid_0437,10,xyz/grid_0437_s_+0.720_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,437,24,11,0.7199999999999998,3.1791666666666663,1.949583333333333,1.2295833333333333,1.9495833332988397,1.2295833333333333,1.9495833549610349,1.229583309666499,-485.71042192562953,True,-284.2831658104,46.34544750997796,xyz/grid_0437_s_+0.720_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,437,raw/orca_outputs.tar.gz:orca_outputs/grid_0437_s_+0.720_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0438,grid_0438,10,xyz/grid_0438_s_+0.720_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,438,24,12,0.7199999999999998,3.25,1.985,1.265,1.984999999870232,1.265,1.9850000037640299,1.2649999853646223,-485.5731244709546,True,-284.276713715901,50.394197935666526,xyz/grid_0438_s_+0.720_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,438,raw/orca_outputs.tar.gz:orca_outputs/grid_0438_s_+0.720_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0439,grid_0439,10,xyz/grid_0439_s_+0.720_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,439,24,13,0.7199999999999998,3.320833333333333,2.0204166666666663,1.3004166666666666,2.020416666269068,1.3004166666666666,2.020416694819674,1.300416691276278,-485.4266682146927,True,-284.269872407619,54.6871836976026,xyz/grid_0439_s_+0.720_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,439,raw/orca_outputs.tar.gz:orca_outputs/grid_0439_s_+0.720_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0440,grid_0440,10,xyz/grid_0440_s_+0.720_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,440,24,14,0.7199999999999998,3.3916666666666666,2.055833333333333,1.3358333333333334,2.0558333322559346,1.3358333333333334,2.0558333874877,1.3358333467154866,-485.2731942803318,True,-284.262731439603,59.168208781635016,xyz/grid_0440_s_+0.720_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,440,raw/orca_outputs.tar.gz:orca_outputs/grid_0440_s_+0.720_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0441,grid_0441,10,xyz/grid_0441_s_+0.720_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,441,24,15,0.7199999999999998,3.4624999999999995,2.09125,1.37125,2.0912499973869534,1.3712499999999996,2.091249988890884,1.3712500216914536,-485.114899512782,True,-284.255392545308,63.77343448089717,xyz/grid_0441_s_+0.720_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,441,raw/orca_outputs.tar.gz:orca_outputs/grid_0441_s_+0.720_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0442,grid_0442,10,xyz/grid_0442_s_+0.720_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,442,24,16,0.7199999999999998,3.533333333333333,2.1266666666666665,1.4066666666666667,2.126666660963916,1.4066666666666665,2.126666671310651,1.4066666899663205,-484.9536112904148,True,-284.24793225101,68.45483983217284,xyz/grid_0442_s_+0.720_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,442,raw/orca_outputs.tar.gz:orca_outputs/grid_0442_s_+0.720_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0443,grid_0443,10,xyz/grid_0443_s_+0.720_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,443,24,17,0.7199999999999998,3.604166666666666,2.162083333333333,1.4420833333333332,2.1620833325125144,1.442083333333333,2.162083370077933,1.4420833291425927,-484.7908589663816,True,-284.240416948432,73.17076340030958,xyz/grid_0443_s_+0.720_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,443,raw/orca_outputs.tar.gz:orca_outputs/grid_0443_s_+0.720_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0444,grid_0444,10,xyz/grid_0444_s_+0.720_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,444,24,18,0.7199999999999998,3.675,2.1975,1.4775,2.19749999822714,1.4775000000000005,2.197499978762232,1.4774999948158871,-484.6279629899055,True,-284.232892650326,77.89233174752106,xyz/grid_0444_s_+0.720_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,444,raw/orca_outputs.tar.gz:orca_outputs/grid_0444_s_+0.720_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0445,grid_0445,10,xyz/grid_0445_s_+0.720_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,445,24,19,0.7199999999999998,3.7458333333333327,2.232916666666666,1.5129166666666665,2.232916663159995,1.512916666666667,2.2329166886112732,1.5129166746839238,-484.4660727549641,True,-284.225401419454,82.59315009209872,xyz/grid_0445_s_+0.720_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,445,raw/orca_outputs.tar.gz:orca_outputs/grid_0445_s_+0.720_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0446,grid_0446,10,xyz/grid_0446_s_+0.720_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,446,24,20,0.7199999999999998,3.8166666666666655,2.268333333333333,1.5483333333333331,2.26833332685952,1.548333333333333,2.2683333622304485,1.5483333133759218,-484.30618354602456,True,-284.217982024396,87.24889078279794,xyz/grid_0446_s_+0.720_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,446,raw/orca_outputs.tar.gz:orca_outputs/grid_0446_s_+0.720_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0447,grid_0447,10,xyz/grid_0447_s_+0.720_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,447,24,21,0.7199999999999998,3.8874999999999993,2.3037499999999995,1.5837499999999998,2.303749988876749,1.5837499999999995,2.303749996728259,1.5837500074154067,-484.1491493527663,True,-284.210660569823,91.84317289127961,xyz/grid_0447_s_+0.720_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,447,raw/orca_outputs.tar.gz:orca_outputs/grid_0447_s_+0.720_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0448,grid_0448,10,xyz/grid_0448_s_+0.720_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,448,24,22,0.7199999999999998,3.958333333333333,2.3391666666666664,1.6191666666666666,2.3391666640481983,1.619166666666667,2.3391667005715333,1.6191666523727086,-483.9956926124166,True,-284.203448884286,96.36857388972064,xyz/grid_0448_s_+0.720_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,448,raw/orca_outputs.tar.gz:orca_outputs/grid_0448_s_+0.720_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0449,grid_0449,10,xyz/grid_0449_s_+0.720_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,449,24,23,0.7199999999999998,4.029166666666666,2.374583333333333,1.654583333333333,2.374583328755737,1.6545833333333335,2.374583340689096,1.654583365227037,-483.8464078559301,True,-284.196359687527,100.81711201949774,xyz/grid_0449_s_+0.720_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,449,raw/orca_outputs.tar.gz:orca_outputs/grid_0449_s_+0.720_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0450,grid_0450,10,xyz/grid_0450_s_+0.720_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,450,24,24,0.7199999999999998,4.1,2.41,1.69,2.409999992437005,1.69,2.4099999908719334,1.6899999835994706,-483.7017726214835,True,-284.189414910613,105.17502532828554,xyz/grid_0450_s_+0.720_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,450,raw/orca_outputs.tar.gz:orca_outputs/grid_0450_s_+0.720_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0451,grid_0451,10,xyz/grid_0451_s_+0.840_sig_2.542_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,451,25,2,0.8399999999999999,2.5416666666666665,1.6908333333333332,0.8508333333333333,1.690833334099981,0.8508333333333333,1.6908333517495087,0.8508333749019706,-485.562364042528,True,-284.275810699483,50.96084929320968,xyz/grid_0451_s_+0.840_sig_2.542_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,451,raw/orca_outputs.tar.gz:orca_outputs/grid_0451_s_+0.840_sig_2.542_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0452,grid_0452,10,xyz/grid_0452_s_+0.840_sig_2.612_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,452,25,3,0.8399999999999999,2.6125,1.7262499999999998,0.88625,1.726250003496313,0.8862499999999999,1.726250084853437,0.8862500506241494,-485.89926853005886,True,-284.29062569665,41.66429821267636,xyz/grid_0452_s_+0.840_sig_2.612_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,452,raw/orca_outputs.tar.gz:orca_outputs/grid_0452_s_+0.840_sig_2.612_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0453,grid_0453,10,xyz/grid_0453_s_+0.840_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,453,25,4,0.8399999999999999,2.683333333333333,1.7616666666666665,0.9216666666666666,1.7616666680552573,0.9216666666666667,1.7616667124947005,0.9216666698809084,-486.1176347555681,True,-284.300546057225,35.439177965744996,xyz/grid_0453_s_+0.840_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,453,raw/orca_outputs.tar.gz:orca_outputs/grid_0453_s_+0.840_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0454,grid_0454,10,xyz/grid_0454_s_+0.840_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,454,25,5,0.8399999999999999,2.7541666666666664,1.7970833333333331,0.9570833333333332,1.7970833335239107,0.9570833333333332,1.7970833572386964,0.957083352486732,-486.2446147053108,True,-284.306550143729,31.671556801395422,xyz/grid_0454_s_+0.840_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,454,raw/orca_outputs.tar.gz:orca_outputs/grid_0454_s_+0.840_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0455,grid_0455,10,xyz/grid_0455_s_+0.840_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,455,25,6,0.8399999999999999,2.825,1.8325,0.9925,1.8325000000050204,0.9925,1.8325000418417627,0.9924999845338777,-486.3007915995289,True,-284.309420596217,29.87032067031147,xyz/grid_0455_s_+0.840_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,455,raw/orca_outputs.tar.gz:orca_outputs/grid_0455_s_+0.840_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0456,grid_0456,10,xyz/grid_0456_s_+0.840_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,456,25,7,0.8399999999999999,2.895833333333333,1.8679166666666664,1.0279166666666666,1.867916666668716,1.0279166666666666,1.867916719889849,1.027916651414476,-486.3023459352421,True,-284.309784906069,29.641712786693997,xyz/grid_0456_s_+0.840_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,456,raw/orca_outputs.tar.gz:orca_outputs/grid_0456_s_+0.840_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0457,grid_0457,10,xyz/grid_0457_s_+0.840_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,457,25,8,0.8399999999999999,2.9666666666666663,1.903333333333333,1.0633333333333332,1.9033333333247116,1.063333333333333,1.9033333794518317,1.0633333231568962,-486.26344656572473,True,-284.308151614456,30.666618747770702,xyz/grid_0457_s_+0.840_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,457,raw/orca_outputs.tar.gz:orca_outputs/grid_0457_s_+0.840_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0458,grid_0458,10,xyz/grid_0458_s_+0.840_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,458,25,9,0.8399999999999999,3.0375,1.93875,1.09875,1.9387499999985944,1.09875,1.9387500297377092,1.0987500104986399,-486.1905300730925,True,-284.304935732689,32.68461502403322,xyz/grid_0458_s_+0.840_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,458,raw/orca_outputs.tar.gz:orca_outputs/grid_0458_s_+0.840_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0459,grid_0459,10,xyz/grid_0459_s_+0.840_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,459,25,10,0.8399999999999999,3.108333333333333,1.9741666666666664,1.1341666666666663,1.974166666644768,1.1341666666666663,1.9741666582845947,1.1341666559009118,-486.0923438293086,True,-284.300475117222,35.48369348972585,xyz/grid_0459_s_+0.840_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,459,raw/orca_outputs.tar.gz:orca_outputs/grid_0459_s_+0.840_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0460,grid_0460,10,xyz/grid_0460_s_+0.840_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,460,25,11,0.8399999999999999,3.1791666666666663,2.009583333333333,1.1695833333333332,2.0095833332193704,1.1695833333333334,2.0095833457987693,1.1695833698097593,-485.9746679574016,True,-284.295046036779,38.89049290314633,xyz/grid_0460_s_+0.840_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,460,raw/orca_outputs.tar.gz:orca_outputs/grid_0460_s_+0.840_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0461,grid_0461,10,xyz/grid_0461_s_+0.840_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,461,25,12,0.8399999999999999,3.25,2.045,1.205,2.044999999648471,1.205,2.0450000064507865,1.205000007055271,-485.8421044383903,True,-284.288877139659,42.7615342904704,xyz/grid_0461_s_+0.840_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,461,raw/orca_outputs.tar.gz:orca_outputs/grid_0461_s_+0.840_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0462,grid_0462,10,xyz/grid_0462_s_+0.840_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,462,25,13,0.8399999999999999,3.320833333333333,2.0804166666666664,1.2404166666666665,2.080416665823428,1.2404166666666665,2.0804166506804638,1.2404166684759261,-485.6982851266846,True,-284.282157937422,46.97789735232103,xyz/grid_0462_s_+0.840_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,462,raw/orca_outputs.tar.gz:orca_outputs/grid_0462_s_+0.840_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0463,grid_0463,10,xyz/grid_0463_s_+0.840_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,463,25,14,0.8399999999999999,3.3916666666666666,2.115833333333333,1.2758333333333334,2.115833331512142,1.2758333333333336,2.1158333427324907,1.2758333401875355,-485.5456184098949,True,-284.275038538328,51.44538773347457,xyz/grid_0463_s_+0.840_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,463,raw/orca_outputs.tar.gz:orca_outputs/grid_0463_s_+0.840_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0464,grid_0464,10,xyz/grid_0464_s_+0.840_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,464,25,15,0.8399999999999999,3.4624999999999995,2.15125,1.3112499999999998,2.1512499962730955,1.3112499999999996,2.1512499887971375,1.3112499887571876,-485.3858414787448,True,-284.267627962845,56.09559405731238,xyz/grid_0464_s_+0.840_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,464,raw/orca_outputs.tar.gz:orca_outputs/grid_0464_s_+0.840_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0465,grid_0465,10,xyz/grid_0465_s_+0.840_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,465,25,16,0.8399999999999999,3.533333333333333,2.1866666666666665,1.346666666666667,2.186666666182381,1.346666666666667,2.18666669171192,1.3466666412148767,-485.2210263880008,True,-284.260012486249,60.874377770782225,xyz/grid_0465_s_+0.840_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,465,raw/orca_outputs.tar.gz:orca_outputs/grid_0465_s_+0.840_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0466,grid_0466,10,xyz/grid_0466_s_+0.840_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,466,25,17,0.8399999999999999,3.604166666666666,2.222083333333333,1.382083333333333,2.222083332255248,1.3820833333333329,2.2220833317829305,1.382083332420571,-485.0531227956008,True,-284.252272155665,65.7315085446222,xyz/grid_0466_s_+0.840_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,466,raw/orca_outputs.tar.gz:orca_outputs/grid_0466_s_+0.840_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0467,grid_0467,10,xyz/grid_0467_s_+0.840_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,467,25,18,0.8399999999999999,3.675,2.2575,1.4175,2.2574999977672863,1.4175000000000002,2.2575000275461377,1.4175000293052604,-484.8837261934007,True,-284.244485865452,70.61747942108765,xyz/grid_0467_s_+0.840_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,467,raw/orca_outputs.tar.gz:orca_outputs/grid_0467_s_+0.840_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0468,grid_0468,10,xyz/grid_0468_s_+0.840_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,468,25,19,0.8399999999999999,3.7458333333333327,2.2929166666666663,1.4529166666666664,2.292916662331901,1.4529166666666664,2.292916667720599,1.452916674586513,-484.7141853306511,True,-284.236701185265,75.50243999098205,xyz/grid_0468_s_+0.840_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,468,raw/orca_outputs.tar.gz:orca_outputs/grid_0468_s_+0.840_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0469,grid_0469,10,xyz/grid_0469_s_+0.840_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,469,25,20,0.8399999999999999,3.8166666666666655,2.328333333333333,1.4883333333333333,2.328333325440777,1.4883333333333333,2.328333339186942,1.4883333204756415,-484.54567289439535,True,-284.228958972351,80.36075194474614,xyz/grid_0469_s_+0.840_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,469,raw/orca_outputs.tar.gz:orca_outputs/grid_0469_s_+0.840_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0470,grid_0470,10,xyz/grid_0470_s_+0.840_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,470,25,21,0.8399999999999999,3.8874999999999993,2.36375,1.5237499999999995,2.3637499981235446,1.5237499999999995,2.363749977989718,1.5237500176996013,-484.3792140077142,True,-284.221300658561,85.16641640331221,xyz/grid_0470_s_+0.840_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,470,raw/orca_outputs.tar.gz:orca_outputs/grid_0470_s_+0.840_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0471,grid_0471,10,xyz/grid_0471_s_+0.840_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,471,25,22,0.8399999999999999,3.958333333333333,2.3991666666666664,1.5591666666666666,2.399166663276469,1.5591666666666668,2.399166675590504,1.5591666846262742,-484.2157011648615,True,-284.213742816727,89.9090337576177,xyz/grid_0471_s_+0.840_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,471,raw/orca_outputs.tar.gz:orca_outputs/grid_0471_s_+0.840_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0472,grid_0472,10,xyz/grid_0472_s_+0.840_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,472,25,23,0.8399999999999999,4.029166666666666,2.434583333333333,1.594583333333333,2.434583327362559,1.5945833333333332,2.4345833572113817,1.5945833480482139,-484.0559053079148,True,-284.206317707026,94.56836044094626,xyz/grid_0472_s_+0.840_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,472,raw/orca_outputs.tar.gz:orca_outputs/grid_0472_s_+0.840_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0473,grid_0473,10,xyz/grid_0473_s_+0.840_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,473,25,24,0.8399999999999999,4.1,2.47,1.63,2.4699999900761496,1.63,2.4700000191756946,1.6299999798553158,-483.9004822006624,True,-284.199031182194,99.1407238060294,xyz/grid_0473_s_+0.840_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,473,raw/orca_outputs.tar.gz:orca_outputs/grid_0473_s_+0.840_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0474,grid_0474,10,xyz/grid_0474_s_+0.960_sig_2.683_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,474,26,4,0.96,2.683333333333333,1.8216666666666663,0.8616666666666666,1.8216666675881172,0.8616666666666665,1.8216666956588676,0.8616666776885737,-485.9136340905014,True,-284.291547674035,41.08574866874063,xyz/grid_0474_s_+0.960_sig_2.683_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,474,raw/orca_outputs.tar.gz:orca_outputs/grid_0474_s_+0.960_sig_2.683_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0475,grid_0475,10,xyz/grid_0475_s_+0.960_sig_2.754_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,475,26,5,0.96,2.7541666666666664,1.8570833333333328,0.8970833333333332,1.857083333393822,0.8970833333333332,1.8570833609998751,0.8970833403548533,-486.1756586779394,True,-284.303063706415,33.8593292466546,xyz/grid_0475_s_+0.960_sig_2.754_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,475,raw/orca_outputs.tar.gz:orca_outputs/grid_0475_s_+0.960_sig_2.754_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0476,grid_0476,10,xyz/grid_0476_s_+0.960_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,476,26,6,0.96,2.825,1.8925,0.9325,1.8925000001694317,0.9325,1.8925000363190654,0.9325000004539139,-486.33231549748393,True,-284.310213240304,29.372928996177077,xyz/grid_0476_s_+0.960_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,476,raw/orca_outputs.tar.gz:orca_outputs/grid_0476_s_+0.960_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0477,grid_0477,10,xyz/grid_0477_s_+0.960_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,477,26,7,0.96,2.895833333333333,1.9279166666666665,0.9679166666666664,1.9279166666672205,0.9679166666666664,1.9279166985556284,0.9679166903191433,-486.4092809093816,True,-284.313883507734,27.069801411518288,xyz/grid_0477_s_+0.960_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,477,raw/orca_outputs.tar.gz:orca_outputs/grid_0477_s_+0.960_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0478,grid_0478,10,xyz/grid_0478_s_+0.960_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,478,26,8,0.96,2.9666666666666663,1.9633333333333327,1.0033333333333332,1.9633333333331904,1.0033333333333334,1.963333371377131,1.0033333819923227,-486.4240555632143,True,-284.314784978585,26.504119911903018,xyz/grid_0478_s_+0.960_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,478,raw/orca_outputs.tar.gz:orca_outputs/grid_0478_s_+0.960_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0479,grid_0479,10,xyz/grid_0479_s_+0.960_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,479,26,9,0.96,3.0375,1.99875,1.0387499999999998,1.998749999991276,1.0387499999999998,1.9987500043862854,1.0387500247584918,-486.3905716905968,True,-284.313486834176,27.31871782726517,xyz/grid_0479_s_+0.960_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,479,raw/orca_outputs.tar.gz:orca_outputs/grid_0479_s_+0.960_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0480,grid_0480,10,xyz/grid_0480_s_+0.960_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,480,26,10,0.96,3.108333333333333,2.0341666666666667,1.0741666666666665,2.03416666658913,1.0741666666666667,2.03416671148647,1.0741666817752071,-486.3204879545437,True,-284.310450211363,29.22422741157832,xyz/grid_0480_s_+0.960_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,480,raw/orca_outputs.tar.gz:orca_outputs/grid_0480_s_+0.960_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0481,grid_0481,10,xyz/grid_0481_s_+0.960_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,481,26,11,0.96,3.1791666666666663,2.069583333333333,1.1095833333333331,2.0695833330072766,1.1095833333333334,2.0695833551952645,1.1095833250035891,-486.2223515801011,True,-284.306047613709,31.98689914995567,xyz/grid_0481_s_+0.960_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,481,raw/orca_outputs.tar.gz:orca_outputs/grid_0481_s_+0.960_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0482,grid_0482,10,xyz/grid_0482_s_+0.960_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,482,26,12,0.96,3.25,2.105,1.145,2.1049999990856607,1.145,2.1050000194638145,1.1449999911669173,-486.1027728413829,True,-284.300582141965,35.41653444954174,xyz/grid_0482_s_+0.960_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,482,raw/orca_outputs.tar.gz:orca_outputs/grid_0482_s_+0.960_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0483,grid_0483,10,xyz/grid_0483_s_+0.960_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,483,26,13,0.96,3.320833333333333,2.1404166666666664,1.1804166666666664,2.1404166646392526,1.180416666666667,2.140416640189911,1.1804166932117108,-485.966918173185,True,-284.294304844707,39.355597950417156,xyz/grid_0483_s_+0.960_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,483,raw/orca_outputs.tar.gz:orca_outputs/grid_0483_s_+0.960_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0484,grid_0484,10,xyz/grid_0484_s_+0.960_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,484,26,14,0.96,3.3916666666666666,2.1758333333333333,1.215833333333333,2.175833329378525,1.215833333333333,2.1758333488769126,1.2158333216719266,-485.8189069249635,True,-284.287423480887,43.673718941951,xyz/grid_0484_s_+0.960_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,484,raw/orca_outputs.tar.gz:orca_outputs/grid_0484_s_+0.960_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0485,grid_0485,10,xyz/grid_0485_s_+0.960_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,485,26,15,0.96,3.4624999999999995,2.21125,1.2512499999999998,2.2112499995557933,1.2512499999999995,2.211250011435021,1.2512500271921243,-485.6618638867534,True,-284.280108407136,48.263997024166095,xyz/grid_0485_s_+0.960_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,485,raw/orca_outputs.tar.gz:orca_outputs/grid_0485_s_+0.960_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0486,grid_0486,10,xyz/grid_0486_s_+0.960_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,486,26,16,0.96,3.533333333333333,2.2466666666666666,1.2866666666666666,2.246666665725769,1.2866666666666668,2.246666680169378,1.2866666647596032,-485.4976989884707,True,-284.272489096599,53.0451865719951,xyz/grid_0486_s_+0.960_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,486,raw/orca_outputs.tar.gz:orca_outputs/grid_0486_s_+0.960_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0487,grid_0487,10,xyz/grid_0487_s_+0.960_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,487,26,17,0.96,3.604166666666666,2.282083333333333,1.322083333333333,2.2820833314499267,1.322083333333333,2.282083359275348,1.3220833269123662,-485.3280858236071,True,-284.264656711723,57.96008228619143,xyz/grid_0487_s_+0.960_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,487,raw/orca_outputs.tar.gz:orca_outputs/grid_0487_s_+0.960_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0488,grid_0488,10,xyz/grid_0488_s_+0.960_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,488,26,18,0.96,3.675,2.3175,1.3575,2.317499996427606,1.3574999999999997,2.317500015823255,1.3575000222007099,-485.15500757073625,True,-284.256689668814,62.959477191857125,xyz/grid_0488_s_+0.960_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,488,raw/orca_outputs.tar.gz:orca_outputs/grid_0488_s_+0.960_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0489,grid_0489,10,xyz/grid_0489_s_+0.960_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,489,26,19,0.96,3.7458333333333327,2.3529166666666663,1.3929166666666664,2.352916660209291,1.3929166666666664,2.3529167084920024,1.3929166944834772,-484.9801932417109,True,-284.248663131024,67.99620569899993,xyz/grid_0489_s_+0.960_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,489,raw/orca_outputs.tar.gz:orca_outputs/grid_0489_s_+0.960_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0490,grid_0490,10,xyz/grid_0490_s_+0.960_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,490,26,20,0.96,3.8166666666666655,2.388333333333333,1.4283333333333332,2.3883333221415577,1.4283333333333332,2.38833334715979,1.4283333199640043,-484.8050574980919,True,-284.240641897765,73.02960556269299,xyz/grid_0490_s_+0.960_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,490,raw/orca_outputs.tar.gz:orca_outputs/grid_0490_s_+0.960_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0491,grid_0491,10,xyz/grid_0491_s_+0.960_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,491,26,21,0.96,3.8874999999999993,2.42375,1.4637499999999997,2.4237499972487573,1.4637499999999994,2.4237500217093197,1.4637499965759646,-484.63081153714944,True,-284.232668783914,78.03281004197558,xyz/grid_0491_s_+0.960_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,491,raw/orca_outputs.tar.gz:orca_outputs/grid_0491_s_+0.960_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0492,grid_0492,10,xyz/grid_0492_s_+0.960_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,492,26,22,0.96,3.958333333333333,2.4591666666666665,1.4991666666666663,2.459166661832892,1.4991666666666663,2.4591666959562786,1.4991667137148388,-484.4585173975839,True,-284.224780224811,82.9829556158024,xyz/grid_0492_s_+0.960_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,492,raw/orca_outputs.tar.gz:orca_outputs/grid_0492_s_+0.960_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0493,grid_0493,10,xyz/grid_0493_s_+0.960_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,493,26,23,0.96,4.029166666666666,2.494583333333333,1.534583333333333,2.494583342206776,1.534583333333333,2.494583377135927,1.5345833746960238,-484.2896088178039,True,-284.217009187968,87.8593548580759,xyz/grid_0493_s_+0.960_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,493,raw/orca_outputs.tar.gz:orca_outputs/grid_0493_s_+0.960_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0494,grid_0494,10,xyz/grid_0494_s_+0.960_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,494,26,24,0.96,4.1,2.53,1.5699999999999998,2.530000011881351,1.5699999999999998,2.529999991243081,1.5700000177099598,-484.1239612467803,True,-284.20937834445,92.64778146073238,xyz/grid_0494_s_+0.960_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,494,raw/orca_outputs.tar.gz:orca_outputs/grid_0494_s_+0.960_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0495,grid_0495,10,xyz/grid_0495_s_+1.080_sig_2.825_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,495,27,6,1.0799999999999996,2.825,1.9525,0.8725,1.9525000000425892,0.8724999999999999,1.9525000602289804,0.8725000223433006,-486.1618920021703,True,-284.302611023977,34.14339176522961,xyz/grid_0495_s_+1.080_sig_2.825_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,495,raw/orca_outputs.tar.gz:orca_outputs/grid_0495_s_+1.080_sig_2.825_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0496,grid_0496,10,xyz/grid_0496_s_+1.080_sig_2.896_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,496,27,7,1.0799999999999996,2.895833333333333,1.9879166666666663,0.9079166666666668,1.9879166666552288,0.9079166666666668,1.9879166776847916,0.9079166833651823,-486.36394785950375,True,-284.311462037079,28.58929718866611,xyz/grid_0496_s_+1.080_sig_2.896_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,496,raw/orca_outputs.tar.gz:orca_outputs/grid_0496_s_+1.080_sig_2.896_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0497,grid_0497,10,xyz/grid_0497_s_+1.080_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,497,27,8,1.0799999999999996,2.9666666666666663,2.023333333333333,0.9433333333333334,2.0233333333309043,0.9433333333333334,2.0233333939635143,0.94333336728458,-486.4713542853119,True,-284.316383498601,25.50103345739047,xyz/grid_0497_s_+1.080_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,497,raw/orca_outputs.tar.gz:orca_outputs/grid_0497_s_+1.080_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0498,grid_0498,10,xyz/grid_0498_s_+1.080_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,498,27,9,1.0799999999999996,3.0375,2.05875,0.97875,2.058749999958279,0.97875,2.0587500398293384,0.97874999655276,-486.5067852134976,True,-284.318185273901,24.370402386501645,xyz/grid_0498_s_+1.080_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,498,raw/orca_outputs.tar.gz:orca_outputs/grid_0498_s_+1.080_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0499,grid_0499,10,xyz/grid_0499_s_+1.080_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,499,27,10,1.0799999999999996,3.108333333333333,2.0941666666666663,1.0141666666666669,2.094166666424361,1.0141666666666669,2.094166730197329,1.0141666658517068,-486.48720763060686,True,-284.317513418149,24.791998236078477,xyz/grid_0499_s_+1.080_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,499,raw/orca_outputs.tar.gz:orca_outputs/grid_0499_s_+1.080_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0500,grid_0500,10,xyz/grid_0500_s_+1.080_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,500,27,11,1.0799999999999996,3.1791666666666663,2.1295833333333327,1.049583333333333,2.12958333249358,1.049583333333333,2.129583342219214,1.0495833588079502,-486.4256519094855,True,-284.314892020375,26.43695017456474,xyz/grid_0500_s_+1.080_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,500,raw/orca_outputs.tar.gz:orca_outputs/grid_0500_s_+1.080_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0501,grid_0501,10,xyz/grid_0501_s_+1.080_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,501,27,12,1.0799999999999996,3.25,2.165,1.0850000000000002,2.1649999978516683,1.0850000000000002,2.165000001882123,1.0850000056815285,-486.3321319115616,True,-284.310742936721,29.04053947612961,xyz/grid_0501_s_+1.080_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,501,raw/orca_outputs.tar.gz:orca_outputs/grid_0501_s_+1.080_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0502,grid_0502,10,xyz/grid_0502_s_+1.080_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,502,27,13,1.0799999999999996,3.320833333333333,2.2004166666666665,1.1204166666666666,2.200416666460244,1.1204166666666668,2.200416665997907,1.1204166615373978,-486.2143502693966,True,-284.305406250652,32.389360544510154,xyz/grid_0502_s_+1.080_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,502,raw/orca_outputs.tar.gz:orca_outputs/grid_0502_s_+1.080_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0503,grid_0503,10,xyz/grid_0503_s_+1.080_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,503,27,14,1.0799999999999996,3.3916666666666666,2.235833333333333,1.1558333333333335,2.235833332839601,1.1558333333333335,2.2358333777852337,1.1558333564649965,-486.0782591102542,True,-284.299158759951,36.309720148517656,xyz/grid_0503_s_+1.080_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,503,raw/orca_outputs.tar.gz:orca_outputs/grid_0503_s_+1.080_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0504,grid_0504,10,xyz/grid_0504_s_+1.080_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,504,27,15,1.0799999999999996,3.4624999999999995,2.2712499999999998,1.19125,2.271249998943268,1.19125,2.271249991689688,1.1912499907340308,-485.9285223716117,True,-284.292227779262,40.658976195408464,xyz/grid_0504_s_+1.080_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,504,raw/orca_outputs.tar.gz:orca_outputs/grid_0504_s_+1.080_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0505,grid_0505,10,xyz/grid_0505_s_+1.080_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,505,27,16,1.0799999999999996,3.533333333333333,2.306666666666666,1.2266666666666668,2.306666664579438,1.2266666666666666,2.3066666744673268,1.226666693448823,-485.7688420140172,True,-284.284801933366,45.3187648480955,xyz/grid_0505_s_+1.080_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,505,raw/orca_outputs.tar.gz:orca_outputs/grid_0505_s_+1.080_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0506,grid_0506,10,xyz/grid_0506_s_+1.080_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,506,27,17,1.0799999999999996,3.604166666666666,2.342083333333333,1.2620833333333332,2.342083329450271,1.2620833333333334,2.342083334911492,1.2620833587953215,-485.601841260708,True,-284.277033661143,50.19342926514045,xyz/grid_0506_s_+1.080_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,506,raw/orca_outputs.tar.gz:orca_outputs/grid_0506_s_+1.080_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0507,grid_0507,10,xyz/grid_0507_s_+1.080_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,507,27,18,1.0799999999999996,3.675,2.3774999999999995,1.2975,2.3774999931222283,1.2975,2.377500027587523,1.2975000117736397,-485.42908620163655,True,-284.269034374093,55.213057674755454,xyz/grid_0507_s_+1.080_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,507,raw/orca_outputs.tar.gz:orca_outputs/grid_0507_s_+1.080_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0508,grid_0508,10,xyz/grid_0508_s_+1.080_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,508,27,19,1.0799999999999996,3.7458333333333327,2.412916666666666,1.3329166666666663,2.412916654980084,1.3329166666666663,2.4129166893025937,1.3329166940934947,-485.2522856880941,True,-284.26088558473,60.32650020219491,xyz/grid_0508_s_+1.080_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,508,raw/orca_outputs.tar.gz:orca_outputs/grid_0508_s_+1.080_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0509,grid_0509,10,xyz/grid_0509_s_+1.080_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,509,27,20,1.0799999999999996,3.8166666666666655,2.4483333333333333,1.3683333333333334,2.448333330565553,1.3683333333333334,2.448333344158187,1.3683333522307608,-485.07330293352,True,-284.252662514106,65.48655492461705,xyz/grid_0509_s_+1.080_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,509,raw/orca_outputs.tar.gz:orca_outputs/grid_0509_s_+1.080_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0510,grid_0510,10,xyz/grid_0510_s_+1.080_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,510,27,21,1.0799999999999996,3.8874999999999993,2.48375,1.4037499999999998,2.4837500065532283,1.4037499999999996,2.483750002416592,1.4037499990929605,-484.8941689031331,True,-284.244434949527,70.64942964643353,xyz/grid_0510_s_+1.080_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,510,raw/orca_outputs.tar.gz:orca_outputs/grid_0510_s_+1.080_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0511,grid_0511,10,xyz/grid_0511_s_+1.080_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,511,27,22,1.0799999999999996,3.958333333333333,2.519166666666666,1.4391666666666667,2.519166676210677,1.4391666666666665,2.519166668925442,1.4391666445087055,-484.7152369653064,True,-284.236254526265,75.78272274517855,xyz/grid_0511_s_+1.080_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,511,raw/orca_outputs.tar.gz:orca_outputs/grid_0511_s_+1.080_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0512,grid_0512,10,xyz/grid_0512_s_+1.080_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,512,27,23,1.0799999999999996,4.029166666666666,2.5545833333333325,1.4745833333333331,2.5545833465409187,1.4745833333333334,2.554583389429835,1.4745833316214585,-484.5380626841273,True,-284.228159243683,80.86258926057785,xyz/grid_0512_s_+1.080_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,512,raw/orca_outputs.tar.gz:orca_outputs/grid_0512_s_+1.080_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0513,grid_0513,10,xyz/grid_0513_s_+1.080_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,513,27,24,1.0799999999999996,4.1,2.59,1.51,2.590000016892134,1.5099999999999998,2.5900000468109576,1.5100000336743657,-484.3636241904987,True,-284.220183640406,85.8673558782841,xyz/grid_0513_s_+1.080_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,513,raw/orca_outputs.tar.gz:orca_outputs/grid_0513_s_+1.080_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0514,grid_0514,10,xyz/grid_0514_s_+1.200_sig_2.967_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,514,28,8,1.1999999999999995,2.9666666666666663,2.083333333333333,0.8833333333333333,2.083333333312913,0.8833333333333333,2.0833333911010867,0.8833333120522168,-486.3281933619946,True,-284.30996555866,29.52835157433736,xyz/grid_0514_s_+1.200_sig_2.967_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,514,raw/orca_outputs.tar.gz:orca_outputs/grid_0514_s_+1.200_sig_2.967_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0515,grid_0515,10,xyz/grid_0515_s_+1.200_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,515,28,9,1.1999999999999995,3.0375,2.1187499999999995,0.91875,2.118749999834118,0.91875,2.118750062152661,0.918750048331444,-486.47907355355153,True,-284.316606263396,25.36124643803262,xyz/grid_0515_s_+1.200_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,515,raw/orca_outputs.tar.gz:orca_outputs/grid_0515_s_+1.200_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0516,grid_0516,10,xyz/grid_0516_s_+1.200_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,516,28,10,1.1999999999999995,3.108333333333333,2.1541666666666663,0.9541666666666666,2.15416666596716,0.9541666666666666,2.1541667334393613,0.9541666951264363,-486.54540905269,True,-284.319688347566,23.42720942150447,xyz/grid_0516_s_+1.200_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,516,raw/orca_outputs.tar.gz:orca_outputs/grid_0516_s_+1.200_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0517,grid_0517,10,xyz/grid_0517_s_+1.200_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,517,28,11,1.1999999999999995,3.1791666666666663,2.189583333333333,0.9895833333333331,2.1895833312761424,0.9895833333333331,2.1895833402886278,0.9895832950468729,-486.5473413636233,True,-284.319955854876,23.25934605008982,xyz/grid_0517_s_+1.200_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,517,raw/orca_outputs.tar.gz:orca_outputs/grid_0517_s_+1.200_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0518,grid_0518,10,xyz/grid_0518_s_+1.200_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,518,28,12,1.1999999999999995,3.25,2.225,1.025,2.2249999997958017,1.0250000000000004,2.2250000133556505,1.0250000119274503,-486.50030624169983,True,-284.318004605476,24.48377353485493,xyz/grid_0518_s_+1.200_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,518,raw/orca_outputs.tar.gz:orca_outputs/grid_0518_s_+1.200_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0519,grid_0519,10,xyz/grid_0519_s_+1.200_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,519,28,13,1.1999999999999995,3.320833333333333,2.260416666666666,1.0604166666666666,2.260416666132893,1.0604166666666668,2.260416686240149,1.0604166473752403,-486.4161416538215,True,-284.314314804956,26.799158318571333,xyz/grid_0519_s_+1.200_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,519,raw/orca_outputs.tar.gz:orca_outputs/grid_0519_s_+1.200_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0520,grid_0520,10,xyz/grid_0520_s_+1.200_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,520,28,14,1.1999999999999995,3.3916666666666666,2.2958333333333334,1.0958333333333334,2.295833332124944,1.0958333333333337,2.295833343747951,1.0958333406518996,-486.3039310378277,True,-284.309272669665,29.963145983167912,xyz/grid_0520_s_+1.200_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,520,raw/orca_outputs.tar.gz:orca_outputs/grid_0520_s_+1.200_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0521,grid_0521,10,xyz/grid_0521_s_+1.200_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,521,28,15,1.1999999999999995,3.4624999999999995,2.33125,1.13125,2.331249997529878,1.13125,2.3312500304974013,1.1312499985613014,-486.17065212576153,True,-284.303189618536,33.78031819782341,xyz/grid_0521_s_+1.200_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,521,raw/orca_outputs.tar.gz:orca_outputs/grid_0521_s_+1.200_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0522,grid_0522,10,xyz/grid_0522_s_+1.200_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,522,28,16,1.1999999999999995,3.533333333333333,2.3666666666666663,1.1666666666666667,2.3666666619852896,1.1666666666666667,2.3666666964081386,1.166666664014136,-486.0216965661344,True,-284.296320395485,38.09082074178629,xyz/grid_0522_s_+1.200_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,522,raw/orca_outputs.tar.gz:orca_outputs/grid_0522_s_+1.200_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0523,grid_0523,10,xyz/grid_0523_s_+1.200_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,523,28,17,1.1999999999999995,3.604166666666666,2.4020833333333327,1.2020833333333332,2.402083324976052,1.2020833333333332,2.402083352690541,1.2020832913982016,-485.8613015512865,True,-284.288875206027,42.762747662873835,xyz/grid_0523_s_+1.200_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,523,raw/orca_outputs.tar.gz:orca_outputs/grid_0523_s_+1.200_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0524,grid_0524,10,xyz/grid_0524_s_+1.200_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,524,28,18,1.1999999999999995,3.675,2.4375,1.2375,2.437499998188013,1.2375,2.43750003966443,1.2375000170071722,-485.6927794990378,True,-284.281028046939,47.68691433506614,xyz/grid_0524_s_+1.200_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,524,raw/orca_outputs.tar.gz:orca_outputs/grid_0524_s_+1.200_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0525,grid_0525,10,xyz/grid_0525_s_+1.200_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,525,28,19,1.1999999999999995,3.7458333333333327,2.4729166666666664,1.2729166666666665,2.472916671347784,1.2729166666666665,2.4729166721263,1.2729166662099014,-485.51878564281134,True,-284.27291586317,52.777386505463824,xyz/grid_0525_s_+1.200_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,525,raw/orca_outputs.tar.gz:orca_outputs/grid_0525_s_+1.200_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0526,grid_0526,10,xyz/grid_0526_s_+1.200_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,526,28,20,1.1999999999999995,3.8166666666666655,2.508333333333333,1.3083333333333331,2.508333340542668,1.3083333333333336,2.508333380321694,1.308333355309163,-485.3397483699932,True,-284.264634284262,57.974155730433274,xyz/grid_0526_s_+1.200_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,526,raw/orca_outputs.tar.gz:orca_outputs/grid_0526_s_+1.200_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0527,grid_0527,10,xyz/grid_0527_s_+1.200_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,527,28,21,1.1999999999999995,3.8874999999999993,2.5437499999999997,1.3437499999999998,2.5437500103225634,1.3437499999999998,2.543750045092118,1.343750012628811,-485.1579050139498,True,-284.256256681505,63.23118083037521,xyz/grid_0527_s_+1.200_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,527,raw/orca_outputs.tar.gz:orca_outputs/grid_0527_s_+1.200_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0528,grid_0528,10,xyz/grid_0528_s_+1.200_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,528,28,22,1.1999999999999995,3.958333333333333,2.5791666666666666,1.3791666666666669,2.5791666809540983,1.3791666666666669,2.5791666959095707,1.3791666892787906,-484.9749791141019,True,-284.247854355922,68.50371973787432,xyz/grid_0528_s_+1.200_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,528,raw/orca_outputs.tar.gz:orca_outputs/grid_0528_s_+1.200_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0529,grid_0529,10,xyz/grid_0529_s_+1.200_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,529,28,23,1.1999999999999995,4.029166666666666,2.614583333333333,1.414583333333333,2.6145833522578537,1.4145833333333329,2.6145833695088947,1.4145833456163315,-484.7923684173306,True,-284.239492575334,73.75081627689256,xyz/grid_0529_s_+1.200_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,529,raw/orca_outputs.tar.gz:orca_outputs/grid_0529_s_+1.200_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0530,grid_0530,10,xyz/grid_0530_s_+1.200_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,530,28,24,1.1999999999999995,4.1,2.6499999999999995,1.45,2.650000005319937,1.45,2.6500000242227433,1.4499999758874753,-484.6112469437949,True,-284.231213960286,78.94572565161545,xyz/grid_0530_s_+1.200_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,530,raw/orca_outputs.tar.gz:orca_outputs/grid_0530_s_+1.200_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0531,grid_0531,10,xyz/grid_0531_s_+1.320_sig_3.037_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,531,29,9,1.3199999999999998,3.0375,2.17875,0.8587499999999999,2.178749999411976,0.8587499999999998,2.1787500436266134,0.858749987614838,-486.2168684001166,True,-284.305356520867,32.420566455752585,xyz/grid_0531_s_+1.320_sig_3.037_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,531,raw/orca_outputs.tar.gz:orca_outputs/grid_0531_s_+1.320_sig_3.037_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0532,grid_0532,10,xyz/grid_0532_s_+1.320_sig_3.108_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,532,29,10,1.3199999999999998,3.108333333333333,2.2141666666666664,0.8941666666666666,2.2141666647150444,0.8941666666666666,2.214166691474216,0.8941666489789428,-486.4250884018468,True,-284.314233566642,26.85013613026957,xyz/grid_0532_s_+1.320_sig_3.108_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,532,raw/orca_outputs.tar.gz:orca_outputs/grid_0532_s_+1.320_sig_3.108_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0533,grid_0533,10,xyz/grid_0533_s_+1.320_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,533,29,11,1.3199999999999998,3.1791666666666663,2.249583333333333,0.9295833333333332,2.249583333132071,0.9295833333333332,2.249583331412717,0.9295833424999959,-486.5330873115631,True,-284.319009623539,23.85311517872839,xyz/grid_0533_s_+1.320_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,533,raw/orca_outputs.tar.gz:orca_outputs/grid_0533_s_+1.320_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0534,grid_0534,10,xyz/grid_0534_s_+1.320_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,534,29,12,1.3199999999999998,3.25,2.285,0.965,2.2849999994275016,0.965,2.2849999857294017,0.965000009952079,-486.5648958960028,True,-284.320549158191,22.88704259894315,xyz/grid_0534_s_+1.320_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,534,raw/orca_outputs.tar.gz:orca_outputs/grid_0534_s_+1.320_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0535,grid_0535,10,xyz/grid_0535_s_+1.320_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,535,29,13,1.3199999999999998,3.320833333333333,2.3204166666666666,1.0004166666666665,2.320416665288863,1.0004166666666665,2.320416675239434,1.0004166765244116,-486.5389051413233,True,-284.319537940922,23.521591015592048,xyz/grid_0535_s_+1.320_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,535,raw/orca_outputs.tar.gz:orca_outputs/grid_0535_s_+1.320_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0536,grid_0536,10,xyz/grid_0536_s_+1.320_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,536,29,14,1.3199999999999998,3.3916666666666666,2.355833333333333,1.0358333333333334,2.3558333303867305,1.0358333333333332,2.355833383933069,1.0358333887848636,-486.4691980950204,True,-284.316525480997,25.411938158766837,xyz/grid_0536_s_+1.320_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,536,raw/orca_outputs.tar.gz:orca_outputs/grid_0536_s_+1.320_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0537,grid_0537,10,xyz/grid_0537_s_+1.320_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,537,29,15,1.3199999999999998,3.4624999999999995,2.3912499999999994,1.0712499999999998,2.3912499942296632,1.0712499999999998,2.3912500110787263,1.071250055491968,-486.3665628501652,True,-284.311954336487,28.28037464607373,xyz/grid_0537_s_+1.320_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,537,raw/orca_outputs.tar.gz:orca_outputs/grid_0537_s_+1.320_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0538,grid_0538,10,xyz/grid_0538_s_+1.320_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,538,29,16,1.3199999999999998,3.533333333333333,2.4266666666666667,1.106666666666667,2.4266666560536403,1.106666666666667,2.4266666670371952,1.1066666753705419,-486.2392670477606,True,-284.306181615223,31.9028119303648,xyz/grid_0538_s_+1.320_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,538,raw/orca_outputs.tar.gz:orca_outputs/grid_0538_s_+1.320_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0539,grid_0539,10,xyz/grid_0539_s_+1.320_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,539,29,17,1.3199999999999998,3.604166666666666,2.462083333333333,1.1420833333333331,2.462083336759408,1.1420833333333331,2.462083339730007,1.1420833022082477,-486.0942170938124,True,-284.299495469044,36.09843200265349,xyz/grid_0539_s_+1.320_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,539,raw/orca_outputs.tar.gz:orca_outputs/grid_0539_s_+1.320_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0540,grid_0540,10,xyz/grid_0540_s_+1.320_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,540,29,18,1.3199999999999998,3.675,2.4975,1.1775,2.497500005564982,1.1774999999999998,2.497499999237613,1.1774999731281786,-485.9352498606846,True,-284.292131882502,40.719152320841246,xyz/grid_0540_s_+1.320_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,540,raw/orca_outputs.tar.gz:orca_outputs/grid_0540_s_+1.320_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0541,grid_0541,10,xyz/grid_0541_s_+1.320_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,541,29,19,1.3199999999999998,3.7458333333333327,2.532916666666666,1.2129166666666664,2.532916675082887,1.2129166666666664,2.5329166942341095,1.2129166243213454,-485.7667553831333,True,-284.284286835709,45.641993507931176,xyz/grid_0541_s_+1.320_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,541,raw/orca_outputs.tar.gz:orca_outputs/grid_0541_s_+1.320_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0542,grid_0542,10,xyz/grid_0542_s_+1.320_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,542,29,20,1.3199999999999998,3.8166666666666655,2.5683333333333334,1.2483333333333333,2.5683333452833965,1.2483333333333333,2.568333396165647,1.2483333710893028,-485.5916564702573,True,-284.276120815964,50.76624826329023,xyz/grid_0542_s_+1.320_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,542,raw/orca_outputs.tar.gz:orca_outputs/grid_0542_s_+1.320_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0543,grid_0543,10,xyz/grid_0543_s_+1.320_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,543,29,21,1.3199999999999998,3.8874999999999993,2.60375,1.2837499999999995,2.603750016056321,1.2837499999999995,2.6037500486623126,1.2837499739247822,-485.4116790593683,True,-284.267752749572,56.01728920385608,xyz/grid_0543_s_+1.320_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,543,raw/orca_outputs.tar.gz:orca_outputs/grid_0543_s_+1.320_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0544,grid_0544,10,xyz/grid_0544_s_+1.320_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,544,29,22,1.3199999999999998,3.958333333333333,2.639166666666666,1.3191666666666666,2.6391666871622,1.3191666666666666,2.6391667260984217,1.3191666737181595,-485.2282334758001,True,-284.259263642147,61.34428453939607,xyz/grid_0544_s_+1.320_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,544,raw/orca_outputs.tar.gz:orca_outputs/grid_0544_s_+1.320_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0545,grid_0545,10,xyz/grid_0545_s_+1.320_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,545,29,23,1.3199999999999998,4.029166666666666,2.6745833333333326,1.354583333333333,2.674583338943852,1.354583333333333,2.6745833476556973,1.3545833403324545,-485.0430940847296,True,-284.250724357091,66.70276681378103,xyz/grid_0545_s_+1.320_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,545,raw/orca_outputs.tar.gz:orca_outputs/grid_0545_s_+1.320_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0546,grid_0546,10,xyz/grid_0546_s_+1.320_sig_4.100_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,546,29,24,1.3199999999999998,4.1,2.71,1.39,2.710000006896354,1.39,2.709999997980267,1.389999982717281,-484.8578351459999,True,-284.242204953217,72.04877345805285,xyz/grid_0546_s_+1.320_sig_4.100_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,546,raw/orca_outputs.tar.gz:orca_outputs/grid_0546_s_+1.320_sig_4.100_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0547,grid_0547,10,xyz/grid_0547_s_+1.440_sig_3.179_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,547,30,11,1.4399999999999995,3.1791666666666663,2.309583333333333,0.8695833333333334,2.309583332682724,0.8695833333333332,2.309583377028232,0.8695833335924313,-486.300040083497,True,-284.308902929633,30.195161356187867,xyz/grid_0547_s_+1.440_sig_3.179_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,547,raw/orca_outputs.tar.gz:orca_outputs/grid_0547_s_+1.440_sig_3.179_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0548,grid_0548,10,xyz/grid_0548_s_+1.440_sig_3.250_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,548,30,12,1.4399999999999995,3.25,2.345,0.9050000000000002,2.3449999983520167,0.905,2.345000038348492,0.9050000125375254,-486.46195971936106,True,-284.315835289912,25.845039603499774,xyz/grid_0548_s_+1.440_sig_3.250_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,548,raw/orca_outputs.tar.gz:orca_outputs/grid_0548_s_+1.440_sig_3.250_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0549,grid_0549,10,xyz/grid_0549_s_+1.440_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,549,30,13,1.4399999999999995,3.320833333333333,2.380416666666666,0.9404166666666668,2.380416662963758,0.9404166666666666,2.3804167269497567,0.9404166814715265,-486.5331061112959,True,-284.319015083418,23.849689052933932,xyz/grid_0549_s_+1.440_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,549,raw/orca_outputs.tar.gz:orca_outputs/grid_0549_s_+1.440_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0550,grid_0550,10,xyz/grid_0550_s_+1.440_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,550,30,14,1.4399999999999995,3.3916666666666666,2.415833333333333,0.9758333333333336,2.415833334756909,0.9758333333333334,2.415833373672565,0.9758333331722515,-486.53604781456863,True,-284.319240205927,23.70842254571563,xyz/grid_0550_s_+1.440_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,550,raw/orca_outputs.tar.gz:orca_outputs/grid_0550_s_+1.440_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0551,grid_0551,10,xyz/grid_0551_s_+1.440_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,551,30,15,1.4399999999999995,3.4624999999999995,2.4512499999999995,1.01125,2.4512500026456343,1.01125,2.451250040060648,1.0112500053740638,-486.4865303643904,True,-284.317146211674,25.02242377808135,xyz/grid_0551_s_+1.440_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,551,raw/orca_outputs.tar.gz:orca_outputs/grid_0551_s_+1.440_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0552,grid_0552,10,xyz/grid_0552_s_+1.440_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,552,30,16,1.4399999999999995,3.533333333333333,2.4866666666666664,1.0466666666666669,2.486666671070169,1.046666666666667,2.486666696167004,1.0466666419129187,-486.3979494263933,True,-284.313241630256,27.47258561012617,xyz/grid_0552_s_+1.440_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,552,raw/orca_outputs.tar.gz:orca_outputs/grid_0552_s_+1.440_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0553,grid_0553,10,xyz/grid_0553_s_+1.440_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,553,30,17,1.4399999999999995,3.604166666666666,2.522083333333333,1.0820833333333333,2.522083340008987,1.0820833333333333,2.5220833397507123,1.0820833559134941,-486.2801606206247,True,-284.307937009825,30.80128518688157,xyz/grid_0553_s_+1.440_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,553,raw/orca_outputs.tar.gz:orca_outputs/grid_0553_s_+1.440_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0554,grid_0554,10,xyz/grid_0554_s_+1.440_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,554,30,18,1.4399999999999995,3.675,2.5575,1.1175000000000002,2.557500009320494,1.1175000000000002,2.557500027416574,1.1175000162859217,-486.1407082951981,True,-284.301562935783,34.80107703662529,xyz/grid_0554_s_+1.440_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,554,raw/orca_outputs.tar.gz:orca_outputs/grid_0554_s_+1.440_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0555,grid_0555,10,xyz/grid_0555_s_+1.440_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,555,30,19,1.4399999999999995,3.7458333333333327,2.592916666666666,1.1529166666666666,2.5929166786967324,1.1529166666666664,2.592916709673789,1.152916653970805,-485.9853819652536,True,-284.294387353022,39.30382320109033,xyz/grid_0555_s_+1.440_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,555,raw/orca_outputs.tar.gz:orca_outputs/grid_0555_s_+1.440_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0556,grid_0556,10,xyz/grid_0556_s_+1.440_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,556,30,20,1.4399999999999995,3.8166666666666655,2.628333333333333,1.1883333333333337,2.628333347678148,1.1883333333333337,2.6283333404115905,1.1883333410779497,-485.8186755867778,True,-284.286630733262,44.1711755872056,xyz/grid_0556_s_+1.440_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,556,raw/orca_outputs.tar.gz:orca_outputs/grid_0556_s_+1.440_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0557,grid_0557,10,xyz/grid_0557_s_+1.440_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,557,30,21,1.4399999999999995,3.8874999999999993,2.6637499999999994,1.22375,2.6637500156169893,1.2237499999999997,2.6637500429255287,1.223750012808497,-485.6441273660516,True,-284.278474938286,49.28901420312954,xyz/grid_0557_s_+1.440_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,557,raw/orca_outputs.tar.gz:orca_outputs/grid_0557_s_+1.440_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0558,grid_0558,10,xyz/grid_0558_s_+1.440_sig_3.958_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,558,30,22,1.4399999999999995,3.958333333333333,2.6991666666666663,1.2591666666666668,2.699166681292166,1.2591666666666663,2.699166689954966,1.2591666587184487,-485.46424623873935,True,-284.270066040811,54.56567703513088,xyz/grid_0558_s_+1.440_sig_3.958_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,558,raw/orca_outputs.tar.gz:orca_outputs/grid_0558_s_+1.440_sig_3.958_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0559,grid_0559,10,xyz/grid_0559_s_+1.440_sig_4.029_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,559,30,23,1.4399999999999995,4.029166666666666,2.7345833333333327,1.2945833333333332,2.734583344115401,1.2945833333333332,2.73458339832183,1.2945833594412184,-485.2804523147688,True,-284.261509026947,59.93528430447536,xyz/grid_0559_s_+1.440_sig_4.029_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,559,raw/orca_outputs.tar.gz:orca_outputs/grid_0559_s_+1.440_sig_4.029_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0560,grid_0560,10,xyz/grid_0560_s_+1.560_sig_3.321_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,560,31,13,1.5599999999999996,3.320833333333333,2.4404166666666662,0.8804166666666666,2.440416668580848,0.8804166666666665,2.4404167037094533,0.8804167107144973,-486.32323349303374,True,-284.30980233226,29.630777686748857,xyz/grid_0560_s_+1.560_sig_3.321_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,560,raw/orca_outputs.tar.gz:orca_outputs/grid_0560_s_+1.560_sig_3.321_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0561,grid_0561,10,xyz/grid_0561_s_+1.560_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,561,31,14,1.5599999999999996,3.3916666666666666,2.475833333333333,0.9158333333333336,2.475833336291793,0.9158333333333336,2.475833384062002,0.9158333323224476,-486.4447465601238,True,-284.315037493622,26.345664333839146,xyz/grid_0561_s_+1.560_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,561,raw/orca_outputs.tar.gz:orca_outputs/grid_0561_s_+1.560_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0562,grid_0562,10,xyz/grid_0562_s_+1.560_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,562,31,15,1.5599999999999996,3.4624999999999995,2.5112499999999995,0.95125,2.511250003859788,0.95125,2.5112500528418464,0.9512500037155327,-486.4840017218983,True,-284.316831031348,25.22020241870135,xyz/grid_0562_s_+1.560_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,562,raw/orca_outputs.tar.gz:orca_outputs/grid_0562_s_+1.560_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0563,grid_0563,10,xyz/grid_0563_s_+1.560_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,563,31,16,1.5599999999999996,3.533333333333333,2.5466666666666664,0.9866666666666668,2.546666670711957,0.9866666666666668,2.546666666777599,0.9866666679587918,-486.4611645986298,True,-284.315922750287,25.790157389600513,xyz/grid_0563_s_+1.560_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,563,raw/orca_outputs.tar.gz:orca_outputs/grid_0563_s_+1.560_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0564,grid_0564,10,xyz/grid_0564_s_+1.560_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,564,31,17,1.5599999999999996,3.604166666666666,2.582083333333333,1.0220833333333332,2.582083346564941,1.0220833333333332,2.5820833671841252,1.0220832832464795,-486.3916511955642,True,-284.312901036587,27.686311364243913,xyz/grid_0564_s_+1.560_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,564,raw/orca_outputs.tar.gz:orca_outputs/grid_0564_s_+1.560_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0565,grid_0565,10,xyz/grid_0565_s_+1.560_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,565,31,18,1.5599999999999996,3.675,2.6175,1.0575,2.617499987798193,1.0575,2.6175000357132236,1.0575000312916414,-486.28725090994567,True,-284.308240172281,30.61104787358395,xyz/grid_0565_s_+1.560_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,565,raw/orca_outputs.tar.gz:orca_outputs/grid_0565_s_+1.560_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0566,grid_0566,10,xyz/grid_0566_s_+1.560_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,566,31,19,1.5599999999999996,3.7458333333333327,2.652916666666666,1.0929166666666663,2.652916655277348,1.0929166666666668,2.6529166388044896,1.0929167023287376,-486.15697782334735,True,-284.302321197429,34.325260669933655,xyz/grid_0566_s_+1.560_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,566,raw/orca_outputs.tar.gz:orca_outputs/grid_0566_s_+1.560_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0567,grid_0567,10,xyz/grid_0567_s_+1.560_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,567,31,20,1.5599999999999996,3.8166666666666655,2.688333333333333,1.1283333333333334,2.688333327383877,1.1283333333333334,2.688333336657805,1.1283333126309687,-486.0077255503407,True,-284.29545168973,38.63594183322853,xyz/grid_0567_s_+1.560_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,567,raw/orca_outputs.tar.gz:orca_outputs/grid_0567_s_+1.560_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0568,grid_0568,10,xyz/grid_0568_s_+1.560_sig_3.887_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,568,31,21,1.5599999999999996,3.8874999999999993,2.7237499999999994,1.1637499999999998,2.7237499880392084,1.1637499999999996,2.7237500419027962,1.1637500123196962,-485.8447863250729,True,-284.287880821272,43.386733517511274,xyz/grid_0568_s_+1.560_sig_3.887_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,568,raw/orca_outputs.tar.gz:orca_outputs/grid_0568_s_+1.560_sig_3.887_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0569,grid_0569,10,xyz/grid_0569_s_+1.680_sig_3.392_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,569,32,14,1.6799999999999995,3.3916666666666666,2.535833333333333,0.8558333333333334,2.5358333237492063,0.8558333333333336,2.535833359308568,0.8558333375235978,-486.1043971576853,True,-284.300468475853,35.487861011692765,xyz/grid_0569_s_+1.680_sig_3.392_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,569,raw/orca_outputs.tar.gz:orca_outputs/grid_0569_s_+1.680_sig_3.392_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0570,grid_0570,10,xyz/grid_0570_s_+1.680_sig_3.462_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,570,32,15,1.6799999999999995,3.4624999999999995,2.57125,0.8912499999999999,2.5712499962625714,0.8912499999999998,2.57125001236171,0.8912499809938023,-486.28913106044814,True,-284.30823801825,30.6123995484404,xyz/grid_0570_s_+1.680_sig_3.462_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,570,raw/orca_outputs.tar.gz:orca_outputs/grid_0570_s_+1.680_sig_3.462_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0571,grid_0571,10,xyz/grid_0571_s_+1.680_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,571,32,16,1.6799999999999995,3.533333333333333,2.6066666666666665,0.9266666666666667,2.6066666583170544,0.9266666666666666,2.6066666931773605,0.9266666608492283,-486.37511263458833,True,-284.311984064309,28.261720156136857,xyz/grid_0571_s_+1.680_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,571,raw/orca_outputs.tar.gz:orca_outputs/grid_0571_s_+1.680_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0572,grid_0572,10,xyz/grid_0572_s_+1.680_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,572,32,17,1.6799999999999995,3.604166666666666,2.642083333333333,0.9620833333333332,2.6420833167756985,0.9620833333333332,2.6420833559833876,0.9620833607703964,-486.3865553918516,True,-284.312567662836,27.895506551403333,xyz/grid_0572_s_+1.680_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,572,raw/orca_outputs.tar.gz:orca_outputs/grid_0572_s_+1.680_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0573,grid_0573,10,xyz/grid_0573_s_+1.680_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,573,32,18,1.6799999999999995,3.675,2.6775,0.9975,2.677499993536948,0.9975,2.6774999943182753,0.9974999491444825,-486.34195513343286,True,-284.31067713527,29.081830510039758,xyz/grid_0573_s_+1.680_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,573,raw/orca_outputs.tar.gz:orca_outputs/grid_0573_s_+1.680_sig_3.675_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0574,grid_0574,10,xyz/grid_0574_s_+1.680_sig_3.746_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,574,32,19,1.6799999999999995,3.7458333333333327,2.712916666666666,1.0329166666666665,2.7129166897428907,1.0329166666666665,2.7129167495543287,1.0329167137345923,-486.2563458902951,True,-284.306859198948,31.477621723451637,xyz/grid_0574_s_+1.680_sig_3.746_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,574,raw/orca_outputs.tar.gz:orca_outputs/grid_0574_s_+1.680_sig_3.746_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0575,grid_0575,10,xyz/grid_0575_s_+1.680_sig_3.817_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,575,32,20,1.6799999999999995,3.8166666666666655,2.748333333333333,1.0683333333333334,2.748333341198279,1.0683333333333331,2.748333432778103,1.0683333166527786,-486.1387977179018,True,-284.301555252342,34.80589846866284,xyz/grid_0575_s_+1.680_sig_3.817_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,575,raw/orca_outputs.tar.gz:orca_outputs/grid_0575_s_+1.680_sig_3.817_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0576,grid_0576,10,xyz/grid_0576_s_+1.800_sig_3.533_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,576,33,16,1.8,3.533333333333333,2.6666666666666665,0.8666666666666666,2.666666680134884,0.8666666666666665,2.6666667179915082,0.8666666636606127,-486.060089643887,True,-284.298166250778,36.93252905766236,xyz/grid_0576_s_+1.800_sig_3.533_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,576,raw/orca_outputs.tar.gz:orca_outputs/grid_0576_s_+1.800_sig_3.533_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0577,grid_0577,10,xyz/grid_0577_s_+1.800_sig_3.604_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,577,33,17,1.8,3.604166666666666,2.702083333333333,0.902083333333333,2.702083323318109,0.902083333333333,2.702083374656487,0.9020833392928492,-486.2047192680023,True,-284.304307412624,33.07889181756754,xyz/grid_0577_s_+1.800_sig_3.604_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,577,raw/orca_outputs.tar.gz:orca_outputs/grid_0577_s_+1.800_sig_3.604_dft_freq.out,True,True +glycine_pt_dft_relaxed/grid_0578,grid_0578,10,xyz/grid_0578_s_+1.800_sig_3.675_dft_opt.xyz,xyz,0,1,wB97X-D3,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries,578,33,18,1.8,3.675,2.7375,0.9375,2.7374999897278776,0.9375,2.7375000452899765,0.937500030414447,-486.259608483326,True,-284.306738153109,31.553579134234663,xyz/grid_0578_s_+1.800_sig_3.675_dft_opt.xyz,h5/glycine_pt_dft_relaxed.h5,578,raw/orca_outputs.tar.gz:orca_outputs/grid_0578_s_+1.800_sig_3.675_dft_freq.out,True,True diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/raw/orca_optimization_outputs.tar.gz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/raw/orca_optimization_outputs.tar.gz new file mode 100644 index 0000000000000000000000000000000000000000..9e01d0c6a69f79e2d75eaf84d94ed51bfd9f0076 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/raw/orca_optimization_outputs.tar.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5885559d227002ce65ce5810fcfeb55092aa9a59054b951778f9cb8115b54663 +size 29984884 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/raw/orca_outputs.tar.gz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/raw/orca_outputs.tar.gz new file mode 100644 index 0000000000000000000000000000000000000000..ed6044a0420b94bb21f827da075e667dd6266252 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/raw/orca_outputs.tar.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3daa76e0a002780f50472012b661b45f9cb4fe01e452a0cb8a9ce803937fafb6 +size 35177162 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/summary.json b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/summary.json new file mode 100644 index 0000000000000000000000000000000000000000..d903345753857353453afc9634869bfc1f9b221b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/summary.json @@ -0,0 +1,65 @@ +{ + "dataset": "orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579", + "num_samples": 579, + "atom_counts": { + "min": 10, + "max": 10 + }, + "source": { + "transition1x_split": "test", + "transition1x_sample_id": 5, + "rxn": "rxn1961", + "formula": "C2H5NO2" + }, + "method": "wB97X-D3", + "basis": "6-31G(d)", + "orca_version": "6.1.1", + "orca_opt_route": "! wB97X-D3 6-31G(d) TightSCF Opt", + "orca_freq_route": "! wB97X-D3 6-31G(d) TightSCF Freq", + "orca_engrad_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad", + "geometry_source": "DFT constrained optimization from GFN2-xTB constrained-relaxed scan geometries", + "scan_coordinates": { + "s": { + "description": "q_nh - q_oh reaction coordinate (A)" + }, + "sigma": { + "description": "q_nh + q_oh donor-acceptor compression (A)" + }, + "q_nh_angstrom": { + "atoms": [ + 4, + 9 + ], + "description": "DFT-optimized N4-H9 distance" + }, + "q_oh_angstrom": { + "atoms": [ + 3, + 9 + ], + "description": "DFT-optimized O3-H9 distance" + } + }, + "h5_datasets": [ + "atomic_numbers", + "coordinates_bohr", + "energy_hartree", + "forces_hartree_per_bohr", + "gradient_hartree_per_bohr", + "grid_id", + "hessian_hartree_per_bohr2", + "i_s", + "i_sigma", + "q_nh_angstrom", + "q_nh_target_angstrom", + "q_nh_xtb_angstrom", + "q_oh_angstrom", + "q_oh_target_angstrom", + "q_oh_xtb_angstrom", + "s", + "sigma", + "symbols", + "xtb_converged", + "xtb_energy_ev" + ] +} diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0000_s_-1.800_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0000_s_-1.800_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3fdbdc9f0d732125280d86efa9f941f39da55da1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0000_s_-1.800_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0000_s_-1.800_sig_3.533_dft_opt E -284.331878273992 + C 1.51023963032433 0.10790079332008 -0.09053841192973 + O 0.20617049278508 0.26110895216608 -0.63889193948647 + C -0.79913712525477 -0.12029565488067 0.18794843253956 + O -0.60517732457262 -0.55927461071077 1.30400299783309 + N -1.98395326352696 0.08681398659637 -0.47320483494618 + H 1.61826121798717 0.69490548064449 0.82492739150780 + H 2.19502872537781 0.47045431581398 -0.85766225918515 + H 1.71611736944681 -0.94141428544286 0.13625068845467 + H -1.91165420245812 0.46551277021197 -1.40244433980936 + H -2.77751493470874 -0.07587633971867 -0.16514190557822 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0001_s_-1.800_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0001_s_-1.800_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c731800d51755ae7aa9283fb5b5c83cd58cfd51b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0001_s_-1.800_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0001_s_-1.800_sig_3.604_dft_opt E -284.342802814551 + C 1.50885570925687 0.10786060762013 -0.09061987602701 + O 0.20477419867662 0.26060973383716 -0.63870265735868 + C -0.80087283205522 -0.12096645595701 0.18893977781339 + O -0.60341879233415 -0.55942366816250 1.30486819075742 + N -1.98362109401513 0.08816038568016 -0.47753909707305 + H 1.61701633382303 0.69477758090440 0.82490610893746 + H 2.19336531029657 0.47079584185073 -0.85785837891361 + H 1.71541245833950 -0.94137184032987 0.13603449553884 + H -1.90316625896243 0.46720820311496 -1.40628298174002 + H -2.81552194882565 -0.07552990285817 -0.16947940483474 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0002_s_-1.800_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0002_s_-1.800_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cca4b9e89466c8cd642b5e7d9f39196b0f15d18a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0002_s_-1.800_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0002_s_-1.800_sig_3.675_dft_opt E -284.349444317514 + C 1.50759373266352 0.10785887910593 -0.09061736288907 + O 0.20350087473488 0.26050287968080 -0.63838065545800 + C -0.80250635263210 -0.12152279178333 0.18987105215083 + O -0.60183275757460 -0.55990941030171 1.30548122685492 + N -1.98315993459508 0.08978502269265 -0.48158976048149 + H 1.61620568594441 0.69503714066551 0.82470599586936 + H 2.19187848645353 0.47056081687364 -0.85820198135966 + H 1.71434158753572 -0.94129037590477 0.13631365100868 + H -1.89540894963512 0.46917986929986 -1.40977732245646 + H -2.85332220789516 -0.07580243522859 -0.17449915983912 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0003_s_-1.680_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0003_s_-1.680_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f0dca443a37a22187241e0c97876d81ce06be866 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0003_s_-1.680_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0003_s_-1.680_sig_3.392_dft_opt E -284.329438888030 + C 1.52037559408286 0.10741089213579 -0.08766099973169 + O 0.21768970534927 0.26336971828444 -0.64071683967241 + C -0.78636275754406 -0.11692108998569 0.18121181714653 + O -0.62002812677016 -0.55840135438474 1.29823950759117 + N -1.98304756503862 0.07552280789460 -0.44228521112635 + H 1.62529263085363 0.69394398630701 0.82842579736894 + H 2.20886982887611 0.46894836547404 -0.85179276264698 + H 1.72259887637973 -0.94252825490618 0.13924386185581 + H -1.99172893302223 0.45034625981807 -1.37476669396960 + H -2.72022032656653 -0.11790544653735 -0.05291076251542 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0004_s_-1.680_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0004_s_-1.680_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..67ec263a7fb9a67b5c9d7b2cceba40914e1ac763 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0004_s_-1.680_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0004_s_-1.680_sig_3.462_dft_opt E -284.342160991052 + C 1.51849117730828 0.10715514885130 -0.08816871129973 + O 0.21543735137460 0.26224106666535 -0.64026864432511 + C -0.78862294035220 -0.11712277636114 0.18349789737670 + O -0.61742322563035 -0.55710564189029 1.30073544808774 + N -1.98306725120392 0.07705090780377 -0.44634270456194 + H 1.62349731159742 0.69237600714274 0.82873166818569 + H 2.20594915356807 0.47062980759750 -0.85236651652532 + H 1.72240457708290 -0.94281626472446 0.13717923935655 + H -1.98157959643194 0.45113072320289 -1.37952251867365 + H -2.75872054741287 -0.11906507188767 -0.05362524202093 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0005_s_-1.680_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0005_s_-1.680_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..869178eb3b6b4c9e92ca03977e10d5282613c071 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0005_s_-1.680_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0005_s_-1.680_sig_3.533_dft_opt E -284.350285883851 + C 1.51666587674324 0.10715996798861 -0.08851515015276 + O 0.21334923533064 0.26163974756570 -0.63971712866340 + C -0.79072243437362 -0.11801339556951 0.18534334834170 + O -0.61512269701704 -0.55728755236005 1.30246789965978 + N -1.98291379840509 0.07833552051437 -0.45029432894034 + H 1.62210358129434 0.69209567155604 0.82854034061143 + H 2.20348994512482 0.47127820596391 -0.85302084208602 + H 1.72154524766487 -0.94274139774371 0.13641983215520 + H -1.97255498874491 0.45270973335658 -1.38360267201745 + H -2.79714612631724 -0.12006909407195 -0.05485479690812 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0006_s_-1.680_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0006_s_-1.680_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f3e1396b42f82f8923b8ed7f631e5cbb8534583d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0006_s_-1.680_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0006_s_-1.680_sig_3.604_dft_opt E -284.354700900509 + C 1.51499363520085 0.10717596821959 -0.08876268042707 + O 0.21146568277005 0.26114898140289 -0.63921374406002 + C -0.79266952561127 -0.11888242604299 0.18699928263171 + O -0.61296669978191 -0.55764930061913 1.30391660277715 + N -1.98261102005769 0.07959698555494 -0.45411435618242 + H 1.62086494983988 0.69201475768339 0.82832656680783 + H 2.20126656359522 0.47169068399820 -0.85361480255628 + H 1.72064209208671 -0.94263975284000 0.13598121945055 + H -1.96441872073969 0.45432879376009 -1.38740156926226 + H -2.83540559440216 -0.12101190501697 -0.05649416127919 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0007_s_-1.680_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0007_s_-1.680_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6fc5b0a3f13b1d530b9b01a14e49bf37a462ffa8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0007_s_-1.680_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0007_s_-1.680_sig_3.675_dft_opt E -284.356132502317 + C 1.51345731899708 0.10719858027365 -0.08892641802773 + O 0.20975179750042 0.26064455986487 -0.63876295596528 + C -0.79448356796904 -0.11978778939728 0.18849230413791 + O -0.61099635061168 -0.55816393719824 1.30515314672987 + N -1.98217795114375 0.08071906244062 -0.45784302680539 + H 1.61970519333264 0.69208954989609 0.82810437715780 + H 2.19920538052088 0.47199182261784 -0.85415607680424 + H 1.71981599259787 -0.94250348019629 0.13577782319882 + H -1.95699239008304 0.45597338204807 -1.39094715205598 + H -2.87353612854138 -0.12170146304933 -0.05845251516578 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0008_s_-1.680_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0008_s_-1.680_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..26b48afbcd97e866cdd3f9b329ca6cfbce01a718 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0008_s_-1.680_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0008_s_-1.680_sig_3.746_dft_opt E -284.355169002704 + C 1.51205486572678 0.10727121105249 -0.08899654554797 + O 0.20816292847225 0.26034946293309 -0.63818799730178 + C -0.79618125909864 -0.12073625751107 0.18988459895210 + O -0.60915906255290 -0.55916120646705 1.30610833559776 + N -1.98165211744501 0.08191839440099 -0.46136965438407 + H 1.61895233791705 0.69272408775724 0.82761792040296 + H 2.19728472702257 0.47172048807626 -0.85488391000661 + H 1.71876972408607 -0.94226383146211 0.13618230781776 + H -1.95018130042491 0.45795527775452 -1.39410963966462 + H -2.91151225870326 -0.12267451133435 -0.06084660156552 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0009_s_-1.680_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0009_s_-1.680_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1fc36a1fb9f16b2ab53828ae4e1cdf6b61175ddf --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0009_s_-1.680_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0009_s_-1.680_sig_3.817_dft_opt E -284.352289954600 + C 1.51076046630795 0.10731456479030 -0.08903641343745 + O 0.20670203585897 0.26020766858552 -0.63768218194684 + C -0.79775868779916 -0.12148238098479 0.19118755286911 + O -0.60750778150831 -0.55997842001697 1.30697145950065 + N -1.98105704616617 0.08335474020363 -0.46466119118999 + H 1.61824708063001 0.69319844153809 0.82724880733025 + H 2.19554054200938 0.47142480608202 -0.85551351460219 + H 1.71766140947607 -0.94210346752191 0.13654567936364 + H -1.94388184079392 0.45977172329241 -1.39714452614598 + H -2.94937477461481 -0.12389309586829 -0.06373073254119 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0010_s_-1.560_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0010_s_-1.560_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d775b891eaee6587e1b3cf19eee6988d1464feeb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0010_s_-1.560_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0010_s_-1.560_sig_3.321_dft_opt E -284.338879099108 + C 1.53091646091906 0.10674039397321 -0.08429218768826 + O 0.23054146772037 0.26490658667024 -0.64398519009991 + C -0.77454037164977 -0.11326186691983 0.17213591120301 + O -0.63217583449958 -0.55685085249724 1.29043607731690 + N -1.98006365037628 0.06793566120808 -0.42353903404971 + H 1.63177438252875 0.69366635513846 0.83194901432176 + H 2.22391885727185 0.46659381653168 -0.84503620820738 + H 1.72950631415346 -0.94353311651863 0.14397862180729 + H -2.05608534444978 0.44057292052573 -1.35323091442741 + H -2.69168812351808 -0.15527033581169 0.04433189662372 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0011_s_-1.560_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0011_s_-1.560_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a21ea038ec12515972e03da1a2184506934a3d21 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0011_s_-1.560_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0011_s_-1.560_sig_3.392_dft_opt E -284.348668375202 + C 1.52852004896373 0.10684475015239 -0.08479334112909 + O 0.22759078581498 0.26476808369629 -0.64277234231350 + C -0.77715013383164 -0.11422532468993 0.17498793523142 + O -0.62886790513053 -0.55779863216346 1.29286454451179 + N -1.98032286659219 0.07015283913980 -0.42701812084438 + H 1.63070595961008 0.69385267120862 0.83127493169794 + H 2.22051534439073 0.46669275112241 -0.84650221093690 + H 1.72773034612147 -0.94334971883130 0.14342075180594 + H -2.04588741363288 0.44241156805194 -1.35800318310714 + H -2.73031949071375 -0.15884543568674 0.04607334758391 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0012_s_-1.560_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0012_s_-1.560_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d83b6593aef808727cdefa590f0a409ae8780328 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0012_s_-1.560_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0012_s_-1.560_sig_3.462_dft_opt E -284.354457136905 + C 1.52630509826541 0.10689145117843 -0.08526657479149 + O 0.22488638531256 0.26422539313711 -0.64182232061463 + C -0.77958937765701 -0.11531292547000 0.17757473459282 + O -0.62589662678033 -0.55833455892091 1.29522824906020 + N -1.98036270251066 0.07159724440340 -0.43063198943054 + H 1.62930301515546 0.69369882442185 0.83086275865785 + H 2.21733057654106 0.46728899723094 -0.84763815298838 + H 1.72648227708949 -0.94322670394964 0.14257156268124 + H -2.03637728414954 0.44407743187774 -1.36243752698300 + H -2.76890617746644 -0.16132333050892 0.04772325401593 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0013_s_-1.560_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0013_s_-1.560_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a57e78daa237e2f43979c3ae35d55cff0217e54f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0013_s_-1.560_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0013_s_-1.560_sig_3.533_dft_opt E -284.357024470903 + C 1.52428232154915 0.10633470365867 -0.08573405304429 + O 0.22245945001664 0.26263861801786 -0.64137476702643 + C -0.78188857107128 -0.11508154381013 0.18033983886785 + O -0.62303421668121 -0.55572259778263 1.29849517670690 + N -1.98033799402476 0.07365080207641 -0.43400390784755 + H 1.62713587981409 0.69052960019609 0.83198612802087 + H 2.21392931211955 0.47022345088520 -0.84776147302263 + H 1.72713698453819 -0.94391332381668 0.13905030931931 + H -2.02766713601050 0.44320779193853 -1.36774043213014 + H -2.80728740764986 -0.16308027976332 0.04934291535610 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0014_s_-1.560_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0014_s_-1.560_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bb44977c16c017af91bd2918ce4f6f71b6625fb2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0014_s_-1.560_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0014_s_-1.560_sig_3.604_dft_opt E -284.357006815171 + C 1.52248886175853 0.10664767647502 -0.08607008556571 + O 0.22016156472248 0.26306317567199 -0.64010383609232 + C -0.78401216076567 -0.11627031607529 0.18262208087511 + O -0.62066546450743 -0.55792206115050 1.29988588037875 + N -1.97998840347899 0.07555910321830 -0.43704249818579 + H 1.62684317168180 0.69220722554613 0.83069117174250 + H 2.21140480484488 0.46896859238333 -0.84951469169208 + H 1.72476933149074 -0.94345593599328 0.14008320627550 + H -2.01956648067385 0.44586547962052 -1.37097415331170 + H -2.84562254377249 -0.16668304739623 0.04942499757574 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0015_s_-1.560_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0015_s_-1.560_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..076a269b205e6a6b62dee6e8e131a3b4fded87d3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0015_s_-1.560_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0015_s_-1.560_sig_3.675_dft_opt E -284.354911508374 + C 1.52073996247304 0.10665686847452 -0.08634821933221 + O 0.21803691239417 0.26264828395277 -0.63928846805289 + C -0.78600249124653 -0.11716359568183 0.18475223650565 + O -0.61845100529135 -0.55844355320561 1.30170518276701 + N -1.97961154267766 0.07708201551531 -0.44018681835472 + H 1.62582200832400 0.69214625522946 0.83038599023879 + H 2.20882956000199 0.46934998039693 -0.85040029357397 + H 1.72378438424165 -0.94337026926919 0.13953391066242 + H -2.01217378579538 0.44719470094061 -1.37461894765178 + H -2.88389762542393 -0.16888486845297 0.04978587869170 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0016_s_-1.560_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0016_s_-1.560_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c10e1ddfb50a737f08e8e3230feb6a4e7a91b3ff --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0016_s_-1.560_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0016_s_-1.560_sig_3.746_dft_opt E -284.351162198600 + C 1.51912463030314 0.10665800312229 -0.08657325237031 + O 0.21607197960892 0.26233468561875 -0.63850314313830 + C -0.78785718436201 -0.11797296408667 0.18675801891405 + O -0.61642325338122 -0.55896950377606 1.30336604578046 + N -1.97914572995140 0.07870809677895 -0.44314229130077 + H 1.62494615105567 0.69214560015926 0.83008663112636 + H 2.20644218313107 0.46958706354619 -0.85124314878173 + H 1.72278575189476 -0.94329976192164 0.13912216054917 + H -2.00537652567779 0.44847469716323 -1.37803116630261 + H -2.92206574132114 -0.17117865770430 0.04973217152367 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0017_s_-1.560_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0017_s_-1.560_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..62e11051247de76498b41d5dbdad26c47faf4f4d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0017_s_-1.560_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0017_s_-1.560_sig_3.817_dft_opt E -284.346106059358 + C 1.51763554513942 0.10700690845780 -0.08683758257403 + O 0.21420151062812 0.26305394752869 -0.63751312885657 + C -0.78958024943207 -0.11928794091084 0.18852440173237 + O -0.61459362497976 -0.56135996596195 1.30425957860527 + N -1.97861264181269 0.08111788333092 -0.44543910007830 + H 1.62490352983940 0.69410633664138 0.82871659907244 + H 2.20464404452121 0.46789246536857 -0.85276379487955 + H 1.72030772475336 -0.94280433702336 0.14062725847213 + H -1.99870335733834 0.45085724870069 -1.38060384595957 + H -2.96012730431866 -0.17479506753190 0.04880134136581 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0018_s_-1.560_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0018_s_-1.560_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ef0ee420684d24bbb0dfd180b3f07b07a6c08108 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0018_s_-1.560_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0018_s_-1.560_sig_3.887_dft_opt E -284.340024663638 + C 1.51626233161398 0.10691659346738 -0.08699723126272 + O 0.21256191209278 0.26270401793206 -0.63692397625378 + C -0.79117273223060 -0.11982873828800 0.19032803081670 + O -0.61286551085355 -0.56145042286178 1.30578417495201 + N -1.97799702812148 0.08278038536434 -0.44808831080763 + H 1.62400305318511 0.69373375720235 0.82868306994802 + H 2.20264583794022 0.46832159390958 -0.85327098243498 + H 1.71958174509448 -0.94287713016953 0.13999959592220 + H -1.99313708461651 0.45169317273384 -1.38375906339692 + H -2.99810020010442 -0.17688233699024 0.04817658901710 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0019_s_-1.440_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0019_s_-1.440_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fb2adf35ef57454c5fd3cf9fc3cbef6e667f6021 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0019_s_-1.440_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0019_s_-1.440_sig_3.179_dft_opt E -284.332907471256 + C 1.54512166324546 0.10547578943052 -0.08019825157175 + O 0.24837493193928 0.26743710802170 -0.64965739882286 + C -0.75964796747716 -0.10620153770721 0.15781548649526 + O -0.64804243616173 -0.55062781353946 1.27846550179754 + N -1.97579818949274 0.06110772610119 -0.40603132024904 + H 1.63913125446755 0.69010212079568 0.83812011871465 + H 2.24440257799308 0.46592519962433 -0.83474081493495 + H 1.73922156143398 -0.94585087168332 0.14665597880043 + H -2.12568336001838 0.42619235259515 -1.32880574654016 + H -2.61685463012933 -0.18359174983858 0.12814467591088 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0020_s_-1.440_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0020_s_-1.440_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8ac4bd9147a759b845dcda19f7df45e2308c7af2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0020_s_-1.440_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0020_s_-1.440_sig_3.250_dft_opt E -284.344555875630 + C 1.54216879724267 0.10576226555750 -0.08084453421094 + O 0.24456373743678 0.26696022663025 -0.64788891107252 + C -0.76280900371499 -0.10801421401226 0.16157494767490 + O -0.64404157039176 -0.55283883517175 1.28168016621192 + N -1.97631089460765 0.06298048962103 -0.40959877855310 + H 1.63811593625921 0.69128791887421 0.83674048954421 + H 2.23999929688252 0.46558602270304 -0.83708426662387 + H 1.73712063670554 -0.94527074525270 0.14676732847721 + H -2.11420451248327 0.42935383065396 -1.33412667269839 + H -2.65565249732903 -0.18835024340328 0.13294418665057 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0021_s_-1.440_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0021_s_-1.440_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3e85d70d778b93d6a7635d2662c22de8ef28a8fa --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0021_s_-1.440_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0021_s_-1.440_sig_3.321_dft_opt E -284.351897239748 + C 1.53941270610241 0.10596704444513 -0.08144827877621 + O 0.24107582825761 0.26620586629479 -0.64646967957335 + C -0.76573365486563 -0.10981705301881 0.16496309426741 + O -0.64026703665090 -0.55447742527067 1.28470552474648 + N -1.97661103900643 0.06429247936430 -0.41322702773709 + H 1.63674356247712 0.69202640864979 0.83568665934724 + H 2.23594840736007 0.46570371738189 -0.83897325304476 + H 1.73544662501813 -0.94481040477971 0.14654341134821 + H -2.10361525458886 0.43218801003499 -1.33904354675846 + H -2.69436345260353 -0.19222624550171 0.13760245698053 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0022_s_-1.440_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0022_s_-1.440_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..629037b31f8d6de2c0a0646c3315448444522e60 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0022_s_-1.440_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0022_s_-1.440_sig_3.392_dft_opt E -284.355762643862 + C 1.53681496513557 0.10590309629835 -0.08196972019247 + O 0.23778406032821 0.26514715515306 -0.64512210053476 + C -0.76851305484365 -0.11087499691574 0.16846441952281 + O -0.63688286793353 -0.55498663077576 1.28795045345574 + N -1.97686037694078 0.06635880987925 -0.41653021198987 + H 1.63520803330487 0.69158160111325 0.83529897568205 + H 2.23182709232332 0.46674217813580 -0.84044027813520 + H 1.73462480942321 -0.94476311523524 0.14510677833877 + H -2.09357098172683 0.43359425016431 -1.34421876416869 + H -2.73298629377038 -0.19596012841727 0.14178247182161 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0023_s_-1.440_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0023_s_-1.440_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..81ef646251562428ab61d31add3b56e43a21bb29 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0023_s_-1.440_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0023_s_-1.440_sig_3.462_dft_opt E -284.356827832877 + C 1.53444177757639 0.10600501521890 -0.08247429443875 + O 0.23479553080039 0.26478415536025 -0.64391592965569 + C -0.77104368066940 -0.11204134902576 0.17149079184440 + O -0.63355124027029 -0.55598992844944 1.29056585622055 + N -1.97686700893015 0.06814534267154 -0.41966535187013 + H 1.63401689674062 0.69179242527665 0.83462427404443 + H 2.22838266760580 0.46690911555500 -0.84192775603388 + H 1.73296465910854 -0.94454515953283 0.14463671170185 + H -2.08454645826314 0.43547830199297 -1.34864594134034 + H -2.77145033149876 -0.20002218036728 0.14544532202757 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0024_s_-1.440_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0024_s_-1.440_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b167b8d3b8e67d6d3f9d204ea6ef255a83ff7282 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0024_s_-1.440_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0024_s_-1.440_sig_3.533_dft_opt E -284.355638303864 + C 1.53223582775688 0.10606123191264 -0.08292101353594 + O 0.23204935255268 0.26433939152209 -0.64287539721952 + C -0.77339521550564 -0.11315009846150 0.17429131488127 + O -0.63043695213288 -0.55672673459363 1.29301807287018 + N -1.97672727474008 0.06966816507404 -0.42277929189899 + H 1.63274633878286 0.69178174998117 0.83414221795947 + H 2.22520025929994 0.46727920559495 -0.84315085516453 + H 1.73155965405471 -0.94439942157560 0.14401695673475 + H -2.07630361395919 0.43710817285551 -1.35282038673939 + H -2.80982609500927 -0.20359721790967 0.14887048951269 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0025_s_-1.440_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0025_s_-1.440_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e5fa7293f42f84a6bbf921058a0ce3f95d9ecec8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0025_s_-1.440_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0025_s_-1.440_sig_3.604_dft_opt E -284.352650215974 + C 1.53035612075399 0.10603884476492 -0.08320992991087 + O 0.22954113016330 0.26448700887528 -0.64162397599783 + C -0.77566494581663 -0.11369468009665 0.17700771874836 + O -0.62743973288846 -0.55781396945649 1.29498313321593 + N -1.97656495881383 0.07363303744971 -0.42478935472851 + H 1.63228693214084 0.69209137218003 0.83345623753518 + H 2.22205702026663 0.46689318168642 -0.84477699384520 + H 1.72968050687014 -0.94433231678987 0.14396771370106 + H -2.06847304422194 0.43772083658842 -1.35709990981243 + H -2.84799657405402 -0.20865753620176 0.15125172749431 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0026_s_-1.440_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0026_s_-1.440_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0c6d4921804423196ff50a586b0187bb56ec7c05 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0026_s_-1.440_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0026_s_-1.440_sig_3.675_dft_opt E -284.348224325964 + C 1.52824276774362 0.10612899630981 -0.08361408836213 + O 0.22713588240777 0.26383369762720 -0.64083752704718 + C -0.77767840738101 -0.11499664540668 0.17946906876740 + O -0.62493477904577 -0.55825157834469 1.29728448544900 + N -1.97619125790115 0.07349778061143 -0.42826400995460 + H 1.63091448342555 0.69207600077284 0.83310434736865 + H 2.21951054443648 0.46741166210225 -0.84545135408140 + H 1.72878003045598 -0.94416007513404 0.14322334548868 + H -2.06169088805951 0.43997936875356 -1.36039203984289 + H -2.88633508638196 -0.21128944759169 0.15426551311447 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0027_s_-1.440_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0027_s_-1.440_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..af3afd08dd23e559015d005ae1e29e0f1c0608b7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0027_s_-1.440_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0027_s_-1.440_sig_3.746_dft_opt E -284.342668504993 + C 1.52639959270224 0.10621808161043 -0.08387011971653 + O 0.22491436359159 0.26372444996664 -0.63975055640201 + C -0.77963014972500 -0.11604673295965 0.18181185233612 + O -0.62257962280119 -0.55946500258143 1.29900701690514 + N -1.97582453575782 0.07565407737590 -0.43068129107024 + H 1.63039553513420 0.69285624493696 0.83228262394740 + H 2.21697105996731 0.46691631699467 -0.84667071026236 + H 1.72729887962423 -0.94392792309467 0.14336657155658 + H -2.05505806721688 0.44166867467181 -1.36366057545287 + H -2.92452276971867 -0.21534675642066 0.15626584355878 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0028_s_-1.440_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0028_s_-1.440_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eab86087dc003b670872a265791f3ebf89b0565e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0028_s_-1.440_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0028_s_-1.440_sig_3.817_dft_opt E -284.336232872996 + C 1.52460522419411 0.10655879236600 -0.08416212310122 + O 0.22272827574284 0.26496750456329 -0.63824942814745 + C -0.78158942276964 -0.11696306709825 0.18415221811316 + O -0.62044535248484 -0.56232080908751 1.30003449181583 + N -1.97546591631220 0.07948525013601 -0.43209754991556 + H 1.63115045167005 0.69533002178829 0.83039709047746 + H 2.21487996588222 0.46436239244211 -0.84862798397550 + H 1.72420779385332 -0.94338091652557 0.14519870460603 + H -2.04833241215171 0.44389654261881 -1.36635179221031 + H -2.96258211622415 -0.22161802430318 0.15703280003755 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0029_s_-1.440_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0029_s_-1.440_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b9fd777fffa5741b9dc48a054091a85586f96c3a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0029_s_-1.440_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0029_s_-1.440_sig_3.887_dft_opt E -284.330409443160 + C 1.51476445176689 0.09836778933719 -0.09247772749809 + O 0.20553635874608 0.29712326431815 -0.61786180257887 + C -0.79331223651301 -0.06538845847776 0.21823081571458 + O -0.61695238097743 -0.55208673672741 1.31252657772760 + N -1.99895513821617 0.27136289884331 -0.35569585597113 + H 1.65560914673955 0.67833268326220 0.82294321592335 + H 2.19785655569926 0.44213913282913 -0.86945679769838 + H 1.68834084242871 -0.95819475003275 0.12704636876386 + H -2.00052400661379 0.35353270629943 -1.36281656095507 + H -2.96179779436009 -0.35668315745149 0.06389468657215 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0030_s_-1.440_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0030_s_-1.440_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dc0cff75821cfc57af9801fd13f2bd291a3662a0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0030_s_-1.440_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0030_s_-1.440_sig_3.958_dft_opt E -284.323050496817 + C 1.51217655670552 0.09678558954372 -0.09372271030631 + O 0.20188074538834 0.29280207593711 -0.61746956215798 + C -0.79587270984155 -0.06482519364493 0.22276063418500 + O -0.61537983914980 -0.55150086084527 1.31627966138063 + N -2.00064990564190 0.28617680095157 -0.35013993988818 + H 1.65620266309162 0.68449502416219 0.81630683477614 + H 2.19363967238462 0.43326429074445 -0.87530232986561 + H 1.68497186501428 -0.95804424515977 0.13431051598880 + H -1.99232749201390 0.36489176056319 -1.35804466538696 + H -2.99295981233725 -0.37740696005226 0.05045763797447 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0031_s_-1.440_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0031_s_-1.440_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..15d185864d91e2c4a8c67c2988ba1041e1e4012b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0031_s_-1.440_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0031_s_-1.440_sig_4.029_dft_opt E -284.315368240513 + C 1.50982466364676 0.09510092143022 -0.09527269576455 + O 0.19841086447062 0.28898396939763 -0.61713245919155 + C -0.79820768535660 -0.06338956416661 0.22748758638133 + O -0.61362087477327 -0.54844585614139 1.32076681687371 + N -2.00229438365632 0.30019895127807 -0.34493313997580 + H 1.65600793606566 0.68717023039022 0.81160029905009 + H 2.18961149898025 0.42761279268767 -0.87999926381850 + H 1.68265454947980 -0.95869749145774 0.13741678216769 + H -1.98540806089341 0.37256714304859 -1.35376571041219 + H -3.02403766236348 -0.39629890056666 0.03831287358976 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0032_s_-1.320_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0032_s_-1.320_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..640297ceeb8f6a3de9e088a94c442ad26f0b752a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0032_s_-1.320_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0032_s_-1.320_sig_3.037_dft_opt E -284.324090414764 + C 1.56036569509171 0.10378605838560 -0.07578069069234 + O 0.26821524715198 0.27285483192168 -0.65601953790675 + C -0.74409331140030 -0.09549544989938 0.14121010838261 + O -0.66421204765789 -0.54148806801315 1.26377472025300 + N -1.97108174555105 0.06102414622412 -0.39018507054775 + H 1.64747349370259 0.68383764598156 0.84594639951716 + H 2.26701941491258 0.46560697424236 -0.82261142788216 + H 1.74832400312895 -0.94944266908275 0.14689192362089 + H -2.19308033853069 0.40571650350761 -1.30537280454050 + H -2.53529955234788 -0.20895157586764 0.19822205619583 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0033_s_-1.320_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0033_s_-1.320_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..578db563886cec6094510680579616b375cfb5c2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0033_s_-1.320_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0033_s_-1.320_sig_3.108_dft_opt E -284.337843993739 + C 1.55673412353761 0.10406547753375 -0.07663183080437 + O 0.26344044990486 0.27196340333845 -0.65379459355751 + C -0.74787212471369 -0.09765485581815 0.14610773593230 + O -0.65926963162133 -0.54389246863634 1.26829328707597 + N -1.97198759972781 0.06258143026776 -0.39387727025949 + H 1.64610171354532 0.68487703361161 0.84445227637018 + H 2.26158017635661 0.46561425117214 -0.82537485908200 + H 1.74612120508873 -0.94882791873224 0.14661616151384 + H -2.18022772908286 0.40943874552499 -1.31191646227153 + H -2.57402567528744 -0.21476745696196 0.20625754428261 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0034_s_-1.320_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0034_s_-1.320_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6466fe494a1899365b99bdbe7d6b8ececdca1ecb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0034_s_-1.320_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0034_s_-1.320_sig_3.179_dft_opt E -284.346944843351 + C 1.55336445397575 0.10434256356897 -0.07738179906109 + O 0.25903349870158 0.27119853755652 -0.65170226863353 + C -0.75140087367081 -0.09961480027975 0.15067127500081 + O -0.65470266306507 -0.54636049363217 1.27229502063840 + N -1.97264474128770 0.06418367990059 -0.39742946922741 + H 1.64489829748506 0.68610370029358 0.84293645890699 + H 2.25651889773017 0.46538934410867 -0.82802076263074 + H 1.74394848546879 -0.94821461838936 0.14659039202504 + H -2.16819554740749 0.41302551923477 -1.31787981746676 + H -2.61269087043027 -0.22049535556181 0.21365480324829 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0035_s_-1.320_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0035_s_-1.320_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..61872e1c7713954781c7251e3de4bcfce69ba3be --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0035_s_-1.320_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0035_s_-1.320_sig_3.250_dft_opt E -284.352281865481 + C 1.55024944404261 0.10458667516461 -0.07805886542853 + O 0.25499754591090 0.26991404754156 -0.65003728444491 + C -0.75463954802604 -0.10220481981292 0.15459983546897 + O -0.65050789977591 -0.54841916158284 1.27600773683145 + N -1.97307519991881 0.06544610349822 -0.40095812811437 + H 1.64334750093779 0.68722805923447 0.84158723647551 + H 2.25182373751785 0.46552604142041 -0.83029879504736 + H 1.74237220495550 -0.94758153490948 0.14656509300724 + H -2.15703446623241 0.41666576485560 -1.32321628703223 + H -2.65136229801148 -0.22529084310963 0.22083255198424 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0036_s_-1.320_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0036_s_-1.320_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1ce34abd8d5a3c00cadea5d9287414c904e54b67 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0036_s_-1.320_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0036_s_-1.320_sig_3.321_dft_opt E -284.354579081525 + C 1.54734734144541 0.10479120197315 -0.07873050298718 + O 0.25121176531993 0.26888480251208 -0.64844426785913 + C -0.75770884188231 -0.10421689810483 0.15844233531256 + O -0.64661527706005 -0.55019014012013 1.27950180086626 + N -1.97330892893363 0.06651723227348 -0.40439003385051 + H 1.64187411600585 0.68801684045643 0.84043593929064 + H 2.24741207925134 0.46574240731414 -0.83241540977906 + H 1.74077166352384 -0.94707767411861 0.14631755611465 + H -2.14642436040028 0.41979989259643 -1.32823228146469 + H -2.68994806817011 -0.22995828778214 0.22756258895647 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0037_s_-1.320_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0037_s_-1.320_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aa4cef660da577f474e2153a8547545badccb7ec --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0037_s_-1.320_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0037_s_-1.320_sig_3.392_dft_opt E -284.354431263590 + C 1.54468646891386 0.10491555327242 -0.07930905264203 + O 0.24773447335751 0.26779092065346 -0.64701909939670 + C -0.76055024226399 -0.10604693445906 0.16204176847288 + O -0.64303367894407 -0.55156880230040 1.28278760515807 + N -1.97337796065682 0.06752097515595 -0.40771004745927 + H 1.64041395663791 0.68848118551104 0.83954200676947 + H 2.24328656887820 0.46619077495099 -0.83425632026255 + H 1.73951167780008 -0.94669269258561 0.14585728066425 + H -2.13675626027330 0.42248538500554 -1.33291709237959 + H -2.72849145924937 -0.23425295360434 0.23391820657548 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0038_s_-1.320_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0038_s_-1.320_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a08603585fc50a57bad7ef7e9c0678bc4f8fd291 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0038_s_-1.320_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0038_s_-1.320_sig_3.462_dft_opt E -284.352316990514 + C 1.54215742797797 0.10507842966787 -0.07984782956000 + O 0.24449198176803 0.26696968684077 -0.64564539079390 + C -0.76321094629426 -0.10784983804962 0.16537772939927 + O -0.63965769179844 -0.55306838055527 1.28573099696541 + N -1.97331580927771 0.06881606469377 -0.41076182484974 + H 1.63916011493320 0.68914754574870 0.83858463402369 + H 2.23950370162839 0.46634528366170 -0.83600449919915 + H 1.73808565220381 -0.94628451691354 0.14562848517243 + H -2.12775406859111 0.42497744982765 -1.33724666270386 + H -2.76691872584989 -0.23868947912202 0.23978512294584 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0039_s_-1.320_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0039_s_-1.320_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f16b7380f64791cbc7f04d353c4b54a9ce0b2c8b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0039_s_-1.320_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0039_s_-1.320_sig_3.533_dft_opt E -284.348634639018 + C 1.53978857967998 0.10523957573852 -0.08032729483443 + O 0.24146436545794 0.26632122302188 -0.64432537868210 + C -0.76569850056444 -0.10952822241500 0.16852491578915 + O -0.63651305546164 -0.55459091537773 1.28840396354818 + N -1.97314748577777 0.07036143631608 -0.41356734994378 + H 1.63810400300764 0.68991037074787 0.83761512813536 + H 2.23598217121246 0.46629763480616 -0.83768898724294 + H 1.73661657762293 -0.94588791801939 0.14556623646496 + H -2.11939044240800 0.42728097166799 -1.34126678630394 + H -2.80525888266909 -0.24326471058637 0.24517416606955 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0040_s_-1.320_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0040_s_-1.320_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4fd442dd072e1cf8500d9f490fad38ef67ab8345 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0040_s_-1.320_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0040_s_-1.320_sig_3.604_dft_opt E -284.343706921174 + C 1.53759824274114 0.10535656293884 -0.08076612114070 + O 0.23866057622145 0.26579324894048 -0.64313200936514 + C -0.76800930154905 -0.11095058105728 0.17150704192360 + O -0.63353684357934 -0.55585755832059 1.29090667341199 + N -1.97287288060828 0.07197840658579 -0.41621183825427 + H 1.63708758385200 0.69045237923136 0.83680801367546 + H 2.23273161558979 0.46629521033138 -0.83919465886861 + H 1.73519004937782 -0.94558600866494 0.14541680607694 + H -2.11174152360918 0.42923527777278 -1.34506897852926 + H -2.84349213343634 -0.24780820225782 0.25020618506999 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0041_s_-1.320_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0041_s_-1.320_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..51429085044dbb994b83490d755da1b00bcb9925 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0041_s_-1.320_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0041_s_-1.320_sig_3.675_dft_opt E -284.337799989457 + C 1.53556874666327 0.10542252575193 -0.08116518585683 + O 0.23604985277207 0.26552367404758 -0.64196505504718 + C -0.77017425820248 -0.11191491324258 0.17444558656770 + O -0.63074010138923 -0.55693200291289 1.29325457179949 + N -1.97252136149509 0.07384011640350 -0.41863469464675 + H 1.63628570799423 0.69084420834776 0.83609252878540 + H 2.22972361783753 0.46617006593079 -0.84061276743620 + H 1.73368766972060 -0.94539456506172 0.14522903722586 + H -2.10474046481054 0.43085011538027 -1.34869476015568 + H -2.88161526179036 -0.25266521044464 0.25475138086418 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0042_s_-1.320_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0042_s_-1.320_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..312d9b28c75ad31e906b8e71b6bb65650f93f684 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0042_s_-1.320_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0042_s_-1.320_sig_3.746_dft_opt E -284.332861816326 + C 1.52418398815464 0.09888400353547 -0.08945837276373 + O 0.21703992071365 0.31539362287034 -0.61452774676506 + C -0.78338933471422 -0.05075485672841 0.21242276261660 + O -0.62654776451342 -0.54721629301301 1.30469419165787 + N -1.99791176772292 0.27579888503595 -0.34346445420017 + H 1.66652923675989 0.66376828695760 0.83501358762283 + H 2.21152715002189 0.44935265970994 -0.85950959514741 + H 1.68896550533304 -0.96221585262738 0.11448231126917 + H -2.04510897915858 0.29576403978451 -1.35289291567993 + H -2.88363351207398 -0.37613489752500 0.16804910438983 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0043_s_-1.320_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0043_s_-1.320_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2e67dd7a4391e2459db235d30b7d0f91317f2877 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0043_s_-1.320_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0043_s_-1.320_sig_3.817_dft_opt E -284.325884212017 + C 1.52159141955527 0.09799370430002 -0.09064660116857 + O 0.21333409087352 0.31329397762236 -0.61325156404748 + C -0.78606333020683 -0.05011868224658 0.21716798945101 + O -0.62401345845279 -0.54666555479065 1.30850160150802 + N -1.99930017821219 0.28795222531181 -0.33978778339340 + H 1.66716594176187 0.66763915117150 0.83040661094101 + H 2.20727162644452 0.44389969016232 -0.86428576749763 + H 1.68588139663187 -0.96223446645320 0.11798411000950 + H -2.03710601141588 0.30235072880220 -1.35028512827411 + H -2.91673584147936 -0.39454156377978 0.16106161007163 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0044_s_-1.320_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0044_s_-1.320_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4f723a911ea8b7c2e29ca6ef54ce02f15924bba2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0044_s_-1.320_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0044_s_-1.320_sig_3.887_dft_opt E -284.318515682968 + C 1.51905079350377 0.09710876360663 -0.09191422022902 + O 0.20957004799976 0.31090095703395 -0.61219821034810 + C -0.78862967718391 -0.04964730569849 0.22207548004193 + O -0.62166804620018 -0.54634984336004 1.31229140465120 + N -2.00071595117529 0.30064739873294 -0.33541819957776 + H 1.66801916625991 0.67241789060809 0.82510597651380 + H 2.20280282543917 0.43721893479265 -0.86979595746091 + H 1.68232399494438 -0.96196963158533 0.12315230872879 + H -2.02921337281292 0.31039981023927 -1.34681697379126 + H -2.94898729507470 -0.41415676066967 0.15228097137135 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0045_s_-1.320_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0045_s_-1.320_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2851893a2ac38af0a5047315d34646b5656945aa --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0045_s_-1.320_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0045_s_-1.320_sig_3.958_dft_opt E -284.310880112580 + C 1.51660555486411 0.09506572269048 -0.09328075191193 + O 0.20600477644922 0.30657750608980 -0.61183885459719 + C -0.79096799587408 -0.04825117055666 0.22694660901157 + O -0.61987837556765 -0.54293824769025 1.31721816669629 + N -2.00209231956836 0.31418548084602 -0.33092291401430 + H 1.66820242828732 0.67627682128430 0.81958815852714 + H 2.19878686325014 0.42959385434853 -0.87494951062414 + H 1.67946187478923 -0.96273930848075 0.12811199718768 + H -2.02209884276957 0.31864301938910 -1.34310192883560 + H -2.98076906086037 -0.43279630522059 0.14279714126049 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0046_s_-1.320_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0046_s_-1.320_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d8a77c05bd2ae0f789e0df73f8ca6159995b5423 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0046_s_-1.320_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0046_s_-1.320_sig_4.029_dft_opt E -284.303085468643 + C 1.51407384045664 0.09328671418465 -0.09456120335828 + O 0.20229652730379 0.30275299236510 -0.61118676140107 + C -0.79349470156374 -0.04729588232436 0.23192202760234 + O -0.61819677660343 -0.54129314457877 1.32161094516772 + N -2.00360270039053 0.32755817946842 -0.32509012097621 + H 1.66905766883819 0.68130110608380 0.81339926261667 + H 2.19438960189804 0.42098732253962 -0.88072911939275 + H 1.67581379513815 -0.96303217052381 0.13441609436029 + H -2.01489000325875 0.33109880559208 -1.33795956696201 + H -3.01132534001836 -0.45465627500673 0.13046626124329 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0047_s_-1.320_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0047_s_-1.320_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a47cac2a8c3280bdf5645bf7f9a093f0013e4ba4 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0047_s_-1.320_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0047_s_-1.320_sig_4.100_dft_opt E -284.295212334888 + C 1.51179414001863 0.09199923696444 -0.09573425605746 + O 0.19872050469778 0.30115257988471 -0.60928327330873 + C -0.79561094185126 -0.04677000531334 0.23698141147718 + O -0.61673026825566 -0.54215232600559 1.32508312931177 + N -2.00517279042243 0.34072024845364 -0.31866980416381 + H 1.67336668693046 0.69036374088870 0.80435966231178 + H 2.18993796750435 0.40760020064678 -0.88869563856009 + H 1.66990523862091 -0.96214023691605 0.14517296826489 + H -2.00925315088179 0.34405890267190 -1.33211007379746 + H -3.04152375486099 -0.47692352537519 0.11668680122195 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0048_s_-1.200_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0048_s_-1.200_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..24ce1d713ff732b1489e8df3ff39d84bf45fa5a1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0048_s_-1.200_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0048_s_-1.200_sig_2.967_dft_opt E -284.329200562804 + C 1.56537411965373 0.10235406365706 -0.07541927767557 + O 0.27261769858160 0.35162201119428 -0.62814641164520 + C -0.74115803655271 -0.03320610682557 0.15179712486716 + O -0.67512425373310 -0.55368628016429 1.24212624205624 + N -1.98622826074412 0.20674467455205 -0.33134847684953 + H 1.68851339873948 0.64055432221099 0.86716699158810 + H 2.27641195726404 0.46400334328812 -0.81782819991108 + H 1.70852709224050 -0.96622337058601 0.10267641301480 + H -2.18871735099071 0.21537709588824 -1.31734594138622 + H -2.47599745525869 -0.25979065321487 0.23676129094130 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0049_s_-1.200_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0049_s_-1.200_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..43088ae610e11bc8c631fec9ccb7cde5e627723c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0049_s_-1.200_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0049_s_-1.200_sig_3.037_dft_opt E -284.340396483027 + C 1.56109257216246 0.10295682519894 -0.07630971858953 + O 0.26666031409115 0.35201891974093 -0.62439087140702 + C -0.74554950855477 -0.03547420499566 0.15828659143724 + O -0.66917031820246 -0.55879379585045 1.24687057706367 + N -1.98794551359644 0.21328544139486 -0.33239970673486 + H 1.68979323055012 0.64606904897024 0.86278642392322 + H 2.26946310075506 0.45938333549523 -0.82381417041180 + H 1.70305336040487 -0.96483853381209 0.10728127895687 + H -2.17459432291912 0.22300358274157 -1.32207586580222 + H -2.51276931439087 -0.27541322028358 0.24191307266443 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0050_s_-1.200_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0050_s_-1.200_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1d65aecd8cec4491611b6000bb2840d6fbbe61e0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0050_s_-1.200_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0050_s_-1.200_sig_3.108_dft_opt E -284.347519006350 + C 1.55700382725149 0.10416292001389 -0.07696039486453 + O 0.26098154582687 0.35426184112852 -0.61969788946811 + C -0.74981915649861 -0.03803229789962 0.16452154164222 + O -0.66364195204844 -0.56599324629252 1.25023482592086 + N -1.98962327005213 0.22021804005374 -0.33276833746798 + H 1.69334928902839 0.65408308072418 0.85719633933721 + H 2.26301519812471 0.45233066640694 -0.83065773099118 + H 1.69626367631195 -0.96266114646396 0.11412326076103 + H -2.16181779264256 0.23181543270628 -1.32561797310148 + H -2.54918826950166 -0.29325921577745 0.24486662443195 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0051_s_-1.200_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0051_s_-1.200_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b7c1eacef4e303786906d4695fcac990aa2a4fc8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0051_s_-1.200_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0051_s_-1.200_sig_3.179_dft_opt E -284.351354064761 + C 1.55321902330629 0.10238024979712 -0.07922997331851 + O 0.25601775151070 0.34714204023401 -0.62093257822704 + C -0.75377769822154 -0.03562281542057 0.17124140757877 + O -0.65894044318344 -0.55170123099479 1.26207842716627 + N -1.99086587385529 0.22685301223043 -0.33556275344498 + H 1.68320234776965 0.64043564268264 0.86259916783663 + H 2.25728569698130 0.46641569608305 -0.82727365257252 + H 1.70221487438091 -0.96574864611969 0.09763764469777 + H -2.14898155824012 0.22350502823276 -1.33133222803151 + H -2.58578277604847 -0.30176418342497 0.25258086551510 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0052_s_-1.200_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0052_s_-1.200_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fc76a7766fede703d7b94c76400e5739e0b92637 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0052_s_-1.200_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0052_s_-1.200_sig_3.250_dft_opt E -284.352530245342 + C 1.54955710411059 0.10316997824580 -0.07973055558078 + O 0.25088950615971 0.34942065446992 -0.61669929692727 + C -0.75754443689239 -0.03780967631566 0.17678292391877 + O -0.65416920610851 -0.55908026304759 1.26442913453884 + N -1.99229514419873 0.23504039135440 -0.33525996192085 + H 1.68718435016791 0.64939929408679 0.85639952815409 + H 2.25131132228742 0.45747924430105 -0.83461129657261 + H 1.69459356456405 -0.96386818924210 0.10645726193878 + H -2.13648764086370 0.23264587981382 -1.33364515061668 + H -2.62184383372636 -0.31932130796644 0.25378721266770 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0053_s_-1.200_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0053_s_-1.200_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..63575ac03963fdf5374a61557de19dd1fc843ad2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0053_s_-1.200_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0053_s_-1.200_sig_3.321_dft_opt E -284.351577993107 + C 1.54611671454208 0.10207878002971 -0.08140660941216 + O 0.24646108779111 0.34495454827756 -0.61666288517819 + C -0.76112449837601 -0.03623203965247 0.18274435382536 + O -0.65015236361334 -0.54990492723253 1.27321242096947 + N -1.99327444492571 0.24274081933869 -0.33697510774056 + H 1.68125658280815 0.64194137812179 0.85872089221095 + H 2.24622099794132 0.46504822416135 -0.83377491670915 + H 1.69717777763031 -0.96558661311296 0.09691598257694 + H -2.12545544312153 0.22759649604824 -1.33743735997450 + H -2.65795212177637 -0.33022076947939 0.25834170213183 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0054_s_-1.200_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0054_s_-1.200_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..998a42b46620e9bc5573ccf4fe53e6df8ee97e0e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0054_s_-1.200_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0054_s_-1.200_sig_3.392_dft_opt E -284.348923856508 + C 1.54291153990618 0.10143673605191 -0.08268320498129 + O 0.24202275700928 0.34250417403697 -0.61541534825360 + C -0.76441396154186 -0.03588826043799 0.18833525676968 + O -0.64625827408143 -0.54728053597560 1.27904625647832 + N -1.99435965520696 0.25162001015103 -0.33709875344492 + H 1.67950094355494 0.64202766234390 0.85682611314021 + H 2.24108222331334 0.46450077231012 -0.83682023328817 + H 1.69545581922147 -0.96595496098136 0.09619377075007 + H -2.11457726262678 0.22917984712565 -1.33942649800895 + H -2.69361422664818 -0.34426803232463 0.26023797083864 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0055_s_-1.200_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0055_s_-1.200_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8d1e01da1aae52fa36cf4f1675c8520eed6c7d0c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0055_s_-1.200_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0055_s_-1.200_sig_3.462_dft_opt E -284.344916146128 + C 1.53984345307945 0.10062347252046 -0.08368421739515 + O 0.23787994610782 0.34024953543690 -0.61402079166827 + C -0.76767206600313 -0.03576627191632 0.19356109584632 + O -0.64274289806388 -0.54579139069588 1.28405079822953 + N -1.99530969458177 0.26133606361002 -0.33681737401107 + H 1.67859815527339 0.64342004224548 0.85425653381422 + H 2.23626039655601 0.46205320264463 -0.84025277244301 + H 1.69304816666311 -0.96632258400057 0.09735983295195 + H -2.10430127833606 0.23214611523704 -1.34074560395903 + H -2.72903821769493 -0.35851267748177 0.26080838423452 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0056_s_-1.200_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0056_s_-1.200_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2df56fc1090e365e5441a6ec1d3e4ef1592d01d1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0056_s_-1.200_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0056_s_-1.200_sig_3.533_dft_opt E -284.339847041004 + C 1.53683568240936 0.09995653603516 -0.08493240027214 + O 0.23363699847549 0.33941534608280 -0.61200317988016 + C -0.77075653290150 -0.03524258316995 0.19912662184850 + O -0.63957313813718 -0.54444540225884 1.28909506095415 + N -1.99621760617285 0.27106630488149 -0.33597029405689 + H 1.67872540888511 0.64426114163415 0.85167841786016 + H 2.23127351206662 0.45981225445541 -0.84410312116527 + H 1.69024783340221 -0.96675939332126 0.09740688737521 + H -2.09420490744032 0.23434993788662 -1.34128019217461 + H -2.76423696498694 -0.37334587652558 0.26067893031104 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0057_s_-1.200_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0057_s_-1.200_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4d3e640d248d7c2a6a71da0044a5bf80b79ea511 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0057_s_-1.200_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0057_s_-1.200_sig_3.604_dft_opt E -284.333952469402 + C 1.53408402016892 0.09930910449798 -0.08603955995093 + O 0.22977370172750 0.33608744937041 -0.61131947209767 + C -0.77362354708729 -0.03542416735926 0.20399989906187 + O -0.63624079742089 -0.54343016856844 1.29350636564506 + N -1.99725900345207 0.28137153543824 -0.33431819918651 + H 1.67770252169274 0.64745245612196 0.84810211159809 + H 2.22680099108113 0.45635875317464 -0.84810080238372 + H 1.68815634133900 -0.96657852811945 0.10052282189002 + H -2.08546558153034 0.23933174347125 -1.34085856070695 + H -2.79877651261869 -0.38968724902734 0.25919180803073 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0058_s_-1.200_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0058_s_-1.200_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3fc682da5c5145d28b504ef8b2dfb05d72a5840d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0058_s_-1.200_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0058_s_-1.200_sig_3.675_dft_opt E -284.327430391436 + C 1.53136330962463 0.09840911039252 -0.08676665885814 + O 0.22598454124061 0.33487695911960 -0.60923994793680 + C -0.77629619653047 -0.03589475973811 0.20870698964694 + O -0.63350603314370 -0.54559284586446 1.29660097379155 + N -1.99803741501900 0.29275564948411 -0.33206057145121 + H 1.67939171021532 0.65257392753647 0.84316853745221 + H 2.22239098330539 0.44921228601366 -0.85328629568634 + H 1.68391849755132 -0.96653318590918 0.10605203558112 + H -2.07705430383985 0.24651724817193 -1.33963187064412 + H -2.83329081500425 -0.40575206560653 0.25602528860481 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0059_s_-1.200_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0059_s_-1.200_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a587ff27b919b1febd12be186660b665447933a1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0059_s_-1.200_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0059_s_-1.200_sig_3.746_dft_opt E -284.320438173165 + C 1.52882719425552 0.09803144736243 -0.08774627063168 + O 0.22216942344871 0.33308418749413 -0.60762513902668 + C -0.77879805360500 -0.03657381978924 0.21358720518415 + O -0.63076445919622 -0.54787037151150 1.29968583326777 + N -1.99912355320805 0.30396010798767 -0.32856767936943 + H 1.68135933016410 0.65982709349049 0.83693937543238 + H 2.21777245978981 0.44102335125522 -0.85964304118204 + H 1.67966038321485 -0.96550240314238 0.11376605492367 + H -2.06934693188745 0.25532409679091 -1.33719520625013 + H -2.86696469337627 -0.42486703283774 0.25106979605199 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0060_s_-1.200_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0060_s_-1.200_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e49fa4e15dcd09dfe2cee70ab9c22716ca1ca77f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0060_s_-1.200_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0060_s_-1.200_sig_3.817_dft_opt E -284.313121577034 + C 1.52615050825551 0.09708945819192 -0.08893959403108 + O 0.21828293596561 0.33032254346807 -0.60646297578743 + C -0.78139706436141 -0.03632347073706 0.21873656463332 + O -0.62823645490017 -0.54742507952129 1.30392050518129 + N -2.00029112173212 0.31569692392137 -0.32471402916696 + H 1.68245498122353 0.66544625515640 0.83113222672191 + H 2.21316149389038 0.43364228949972 -0.86539908570731 + H 1.67613585251123 -0.96516344266767 0.11965739962783 + H -2.06148007761198 0.26349422701663 -1.33426619453889 + H -2.89984121574059 -0.44441452342808 0.24517743516732 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0061_s_-1.200_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0061_s_-1.200_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..180e074c223d0ee1dc52ae2396e017134ba363f0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0061_s_-1.200_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0061_s_-1.200_sig_3.887_dft_opt E -284.305592691966 + C 1.52363337515107 0.09539997565973 -0.09062873344147 + O 0.21463063232212 0.32533656634448 -0.60684819428830 + C -0.78396465992861 -0.03452501068445 0.22398229834842 + O -0.62573281128762 -0.54083676399647 1.31043096132402 + N -2.00122833802731 0.32653513451774 -0.32185737674100 + H 1.67992852075249 0.66490057404812 0.82870224537468 + H 2.20899656532738 0.43234842805722 -0.86837968190209 + H 1.67589032277024 -0.96641360539190 0.11872390291332 + H -2.05438259178369 0.26739731940208 -1.33198890605999 + H -2.93247672249607 -0.46178971525655 0.24115628837240 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0062_s_-1.200_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0062_s_-1.200_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..516878dfbdc26b43940952890acb39154bf08ca0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0062_s_-1.200_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0062_s_-1.200_sig_3.958_dft_opt E -284.297936828162 + C 1.52101837828909 0.09477738656450 -0.09205946557192 + O 0.21064986809979 0.32273007538598 -0.60570442283750 + C -0.78642501172568 -0.03426692913720 0.22931134016544 + O -0.62327954645210 -0.54044020656655 1.31472349077322 + N -2.00263861995456 0.33791114584647 -0.31656494341708 + H 1.68119543576188 0.67094309865818 0.82248233703061 + H 2.20414053903588 0.42507737717548 -0.87460447093825 + H 1.67233868216795 -0.96564293696308 0.12476323985203 + H -2.04726272187237 0.27773112977835 -1.32755603452062 + H -2.96389737674987 -0.48442462034212 0.23284030396408 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0063_s_-1.200_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0063_s_-1.200_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6cf76322e983261be1800a847a568d779a0d85f1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0063_s_-1.200_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0063_s_-1.200_sig_4.029_dft_opt E -284.290220534688 + C 1.51866260970137 0.09286770722034 -0.09362963893972 + O 0.20710561588938 0.31864506846793 -0.60528315061079 + C -0.78867730167975 -0.03295621028373 0.23456449539231 + O -0.62145623874362 -0.53672242290687 1.32008673543627 + N -2.00369795889374 0.34987237388206 -0.31176253224164 + H 1.68199838517949 0.67521788473071 0.81645307071278 + H 2.19988512829160 0.41709641007370 -0.88035781175491 + H 1.66937463752968 -0.96619249621264 0.13005779395620 + H -2.04115102378032 0.28671096216343 -1.32336936682798 + H -2.99548148779408 -0.50405003543494 0.22510606457749 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0064_s_-1.200_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0064_s_-1.200_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3020122bd9fc1ec9f92c0dcb13e6c2ce9e99da95 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0064_s_-1.200_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0064_s_-1.200_sig_4.100_dft_opt E -284.282491338951 + C 1.51628157453505 0.09159615121602 -0.09508900875797 + O 0.20341057737685 0.31669193349694 -0.60361412886645 + C -0.79102821710236 -0.03262448411833 0.23972968912234 + O -0.61933051921483 -0.53766466261482 1.32376227139683 + N -2.00497927149772 0.36178181945494 -0.30496076824526 + H 1.68584055653248 0.68381887948469 0.80753948943206 + H 2.19520783923739 0.40459370506312 -0.88831626037740 + H 1.66370821707603 -0.96536773089530 0.14006716605366 + H -2.03577309037705 0.30118130897979 -1.31742787781412 + H -3.02588722456583 -0.52737639086706 0.21431233555629 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0065_s_-1.080_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0065_s_-1.080_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..819f0bff063b19a186cdabcea2793b83a385291d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0065_s_-1.080_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0065_s_-1.080_sig_2.825_dft_opt E -284.315434042143 + C 1.58742832331885 0.10210653111166 -0.06772833272615 + O 0.30504325859021 0.27995037663353 -0.67223009543681 + C -0.71659200870689 -0.08023812323827 0.10403889405866 + O -0.69088139812288 -0.52985216115687 1.22991211312624 + N -1.96203403818723 0.05223417591700 -0.37521525016357 + H 1.65883551582008 0.68132927736236 0.85562252535277 + H 2.30901768638186 0.45999026104593 -0.80169509216802 + H 1.76214908389330 -0.95264026998596 0.15731071215309 + H -2.30098191911807 0.38556023934230 -1.25729125997583 + H -2.39525107286923 -0.24866734883168 0.31979375907963 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0066_s_-1.080_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0066_s_-1.080_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c0369241553d22255ed3d4e7e3546569bff321af --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0066_s_-1.080_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0066_s_-1.080_sig_2.896_dft_opt E -284.328920417485 + C 1.58299432572414 0.10192867369885 -0.06877674635602 + O 0.29890521195998 0.27828607472683 -0.66897262069280 + C -0.72137053673948 -0.08219776058608 0.11126376801038 + O -0.68438470113115 -0.53072684729276 1.23766716007271 + N -1.96325328955414 0.05439913306405 -0.37868319472922 + H 1.65678951058800 0.67963676126827 0.85535536269683 + H 2.30165049693209 0.46230952971759 -0.80450573582780 + H 1.76100083855702 -0.95277463845061 0.15413651422795 + H -2.28805750913351 0.38696258928771 -1.26682593110092 + H -2.43330989870296 -0.25530420653384 0.33366735149888 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0067_s_-1.080_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0067_s_-1.080_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0afd11b143129dc89e827099a76c8d54613f1a2a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0067_s_-1.080_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0067_s_-1.080_sig_2.967_dft_opt E -284.339560719973 + C 1.57032540541496 0.10036220892505 -0.07450472530457 + O 0.27948248219576 0.36387534682071 -0.62647938078016 + C -0.73693403066239 -0.01815291549048 0.14782522447836 + O -0.67995364156825 -0.54681640198241 1.23582675965616 + N -1.98824818526676 0.23287634407306 -0.32361819308296 + H 1.69353141313224 0.62473648633884 0.87570346630855 + H 2.28450337500570 0.46862314241442 -0.81054638989129 + H 1.70705544026508 -0.97143959680288 0.08869292296773 + H -2.20444162926271 0.16684784120130 -1.30613684733476 + H -2.45917346335363 -0.28526847819763 0.30854721358295 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0068_s_-1.080_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0068_s_-1.080_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..661bfd4a018980427d431514984159ad5bc5fb8c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0068_s_-1.080_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0068_s_-1.080_sig_3.037_dft_opt E -284.345074202247 + C 1.56594611500519 0.10019578106869 -0.07587339450207 + O 0.27337289824099 0.36309318086924 -0.62296873861058 + C -0.74155089443814 -0.01915543467793 0.15540965489281 + O -0.67425221026420 -0.54733718761418 1.24311876217897 + N -1.98978247976943 0.23992531186053 -0.32482401642277 + H 1.69356630703752 0.62651628497199 0.87271310597273 + H 2.27760897458035 0.46654144967823 -0.81538349864806 + H 1.70318704049487 -0.97135253306935 0.08884216903350 + H -2.19078728909130 0.17108921021815 -1.31091778118724 + H -2.49555969169585 -0.30048320620536 0.31556618119271 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0069_s_-1.080_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0069_s_-1.080_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..287e4760895563234b0ab34c223988a1d2c2af85 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0069_s_-1.080_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0069_s_-1.080_sig_3.108_dft_opt E -284.347682549857 + C 1.56193415806625 0.10126219115782 -0.07686495140008 + O 0.26764477141572 0.36241211131081 -0.61997326253034 + C -0.74567599955302 -0.02088616705340 0.16199871646759 + O -0.66847385879959 -0.54927715917821 1.24902665179687 + N -1.99114307671888 0.24601863072449 -0.32588215247198 + H 1.69236580241750 0.62854640051922 0.87085288880680 + H 2.27086688021491 0.46741398824237 -0.81911760914410 + H 1.70075266145762 -0.96992636677813 0.08908069065553 + H -2.17863077515083 0.17458397330097 -1.31497863817960 + H -2.53159880504967 -0.31746940864595 0.32136034889933 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0070_s_-1.080_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0070_s_-1.080_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b18cb9fa6a5ccbc06594ece51bcb3431b3fa73c6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0070_s_-1.080_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0070_s_-1.080_sig_3.179_dft_opt E -284.347946371886 + C 1.55786141958214 0.10158926804143 -0.07769879823300 + O 0.26210789435623 0.36380336558255 -0.61580833267748 + C -0.74974652315456 -0.02177163836454 0.16886761243993 + O -0.66361594001079 -0.55167840269677 1.25448201307302 + N -1.99234483169725 0.25339462266278 -0.32681512083074 + H 1.69404131742906 0.63183978407712 0.86760869754709 + H 2.26442048942404 0.46402528808854 -0.82411492681844 + H 1.69580797723507 -0.96927960603181 0.09107096583349 + H -2.16594273766563 0.17842620135480 -1.31862666772102 + H -2.56761549169831 -0.33377423901410 0.32581153758714 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0071_s_-1.080_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0071_s_-1.080_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6a7f5ff2dc40c85cb16684f62e9685189e5a7af7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0071_s_-1.080_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0071_s_-1.080_sig_3.250_dft_opt E -284.346329180982 + C 1.55424328842471 0.10146970310428 -0.07889295243914 + O 0.25712162863915 0.36088435153789 -0.61432428201778 + C -0.75362637771329 -0.02238010766202 0.17497200412976 + O -0.65884117517370 -0.54965403160681 1.26101215591464 + N -1.99358679025788 0.26107810200250 -0.32739283351801 + H 1.69171526383374 0.63219074698251 0.86597272805165 + H 2.25879710202965 0.46463008441291 -0.82689685776771 + H 1.69457768287856 -0.96913670466438 0.08998672741456 + H -2.15452956622247 0.18070069706137 -1.32148887087039 + H -2.60342565103847 -0.34909841916826 0.33063920400244 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0072_s_-1.080_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0072_s_-1.080_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bb2de7fc22b783b41c091b66745e8135d549b6c7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0072_s_-1.080_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0072_s_-1.080_sig_3.321_dft_opt E -284.343206155402 + C 1.55088325570616 0.10121841078982 -0.07983628307397 + O 0.25235231509392 0.36022030394237 -0.61184003482158 + C -0.75705830961443 -0.02301172358425 0.18080824047801 + O -0.65442527576918 -0.55067396185397 1.26583810483892 + N -1.99459047571493 0.26974985911168 -0.32750750907182 + H 1.69201364514680 0.63512409223683 0.86274562992187 + H 2.25324299988025 0.46116745243631 -0.83144200691625 + H 1.69059126207703 -0.96886454320497 0.09281316532930 + H -2.14350621034501 0.18458661427592 -1.32358395243931 + H -2.63909319986059 -0.36454460604974 0.33402121585485 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0073_s_-1.080_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0073_s_-1.080_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..400290d79128d928c3c548cf1a1869906dd87702 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0073_s_-1.080_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0073_s_-1.080_sig_3.392_dft_opt E -284.338888882963 + C 1.54756344910072 0.10045758274247 -0.08104578770059 + O 0.24791358906636 0.35711887716524 -0.61079314290006 + C -0.76036692221009 -0.02282851685725 0.18657094353307 + O -0.65042510189852 -0.54694493790165 1.27238525990901 + N -1.99538336104302 0.27813843227204 -0.32794293858667 + H 1.68947275778841 0.63410922737122 0.86156386158379 + H 2.24811549786671 0.46197239656674 -0.83364470135043 + H 1.68986129830796 -0.96946577749860 0.09073068826140 + H -2.13338467305864 0.18561971089792 -1.32542323715677 + H -2.67455798851989 -0.37877422745812 0.33774336480725 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0074_s_-1.080_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0074_s_-1.080_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c4468c8150adcbc4a1fe009fe86403da42e2f9b1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0074_s_-1.080_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0074_s_-1.080_sig_3.462_dft_opt E -284.333633496717 + C 1.54443474673827 0.09965319847256 -0.08225352544612 + O 0.24366658249877 0.35424820900096 -0.60980806140724 + C -0.76354323110332 -0.02264593608624 0.19215081623163 + O -0.64652460382527 -0.54422950990761 1.27819587987352 + N -1.99620514306023 0.28708696266091 -0.32764154065374 + H 1.68777064619152 0.63462051795334 0.85941189770091 + H 2.24320946462699 0.46078614512437 -0.83671231401271 + H 1.68822456271535 -0.96990473718728 0.09075385088988 + H -2.12381602842497 0.18835639035916 -1.32640255107740 + H -2.70963497915712 -0.39401957419017 0.34033173930128 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0075_s_-1.080_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0075_s_-1.080_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e6ab64f02aa40d150d92c623f9e26490b87dce7a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0075_s_-1.080_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0075_s_-1.080_sig_3.533_dft_opt E -284.327653051779 + C 1.54150159920996 0.09921507590066 -0.08323790607520 + O 0.23949494557626 0.35422201575566 -0.60726568669891 + C -0.76649866780511 -0.02284482752193 0.19764465882685 + O -0.64288654972936 -0.54496267507739 1.28242315974013 + N -1.99697862808325 0.29646971874141 -0.32668494009488 + H 1.68914679626365 0.63792038833685 0.85567969600321 + H 2.23832625323547 0.45602934500625 -0.84154957787351 + H 1.68389398204925 -0.96983207798157 0.09396827261029 + H -2.11474682712004 0.19273090065356 -1.32660738653674 + H -2.74454325329684 -0.41035099511351 0.34134402049876 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0076_s_-1.080_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0076_s_-1.080_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ee07c3cf4e9dd084a49e82c6855da9ec128e19d3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0076_s_-1.080_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0076_s_-1.080_sig_3.604_dft_opt E -284.321126032223 + C 1.53868768817976 0.09862359812426 -0.08421563896516 + O 0.23546842915099 0.35183572623528 -0.60586562226369 + C -0.76931741500274 -0.02309417066754 0.20287407756351 + O -0.63966078719188 -0.54455640601156 1.28700882777311 + N -1.99774109471860 0.30614638481075 -0.32507858476413 + H 1.68922099008210 0.64210099431183 0.85152515288431 + H 2.23367946354081 0.45123706659548 -0.84616796377510 + H 1.68084534430064 -0.96958204825765 0.09809156413089 + H -2.10599236264767 0.19832336139604 -1.32612604876921 + H -2.77906543279341 -0.42769543163688 0.34115171028547 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0077_s_-1.080_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0077_s_-1.080_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ec561955d5a6a85f8f8861b84ff042de23ef5328 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0077_s_-1.080_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0077_s_-1.080_sig_3.675_dft_opt E -284.314198584509 + C 1.53596296399378 0.09781253772330 -0.08579836006711 + O 0.23145050186597 0.34617949214380 -0.60636031707255 + C -0.77196678817743 -0.02283786563897 0.20824986714788 + O -0.63646529629974 -0.53994140579296 1.29339728957491 + N -1.99853089047671 0.31558470643022 -0.32320515404822 + H 1.68658613241225 0.64376192124290 0.84847716993354 + H 2.22890967260033 0.45042019069947 -0.84964771133666 + H 1.68140317272441 -0.96960305430614 0.09868244245859 + H -2.09846699898392 0.20148045621777 -1.32493028433346 + H -2.81306629135895 -0.44469094141939 0.34164013824309 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0078_s_-1.080_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0078_s_-1.080_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7b367a3944b6f3365a55c9b5b1a4b9b2594b74e5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0078_s_-1.080_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0078_s_-1.080_sig_3.746_dft_opt E -284.306992822353 + C 1.53335228759725 0.09637976991840 -0.08778222580489 + O 0.22744799108727 0.34301747478249 -0.60555631081203 + C -0.77443366553522 -0.02239828665172 0.21384488102016 + O -0.63319211930902 -0.53804693463309 1.29860604967481 + N -1.99930101204956 0.32636008449643 -0.31982583784390 + H 1.68738024110772 0.64716742108253 0.84311867760716 + H 2.22411289490651 0.44453681375921 -0.85565147880617 + H 1.67859890474479 -0.97014565374280 0.10185461924511 + H -2.09141671941988 0.20806378968708 -1.32229684983431 + H -2.84678695652984 -0.46186312669853 0.34133872295407 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0079_s_-1.080_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0079_s_-1.080_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7dc330048306926cfd5c157343cba2c48d6d0567 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0079_s_-1.080_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0079_s_-1.080_sig_3.817_dft_opt E -284.299611267747 + C 1.53086266074147 0.09534261178136 -0.08795626778708 + O 0.22403422814825 0.33979623473057 -0.60436073320176 + C -0.77707594951916 -0.02221665877014 0.21864881268501 + O -0.63143096389711 -0.53683615766760 1.30296649194377 + N -1.99986459947225 0.33700460950759 -0.31771597479108 + H 1.68698097761807 0.65091780574608 0.83976545531621 + H 2.22008355193441 0.43944309339927 -0.85903684336672 + H 1.67612142664909 -0.97024365440095 0.10676675861734 + H -2.08347310001670 0.21577048899279 -1.32105607638485 + H -2.88029575748605 -0.48092946371896 0.33662408476917 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0080_s_-1.080_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0080_s_-1.080_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..43f97abc150f518e20c759c7b35a2a7daf40ccc5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0080_s_-1.080_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0080_s_-1.080_sig_3.887_dft_opt E -284.292124943613 + C 1.52825722645350 0.09472265388968 -0.08954788030970 + O 0.22002663877915 0.33674538925197 -0.60346224982349 + C -0.77943343914426 -0.02199956535833 0.22416824834411 + O -0.62864223484232 -0.53553973648660 1.30793925834496 + N -2.00083283417828 0.34717958044036 -0.31337548021941 + H 1.68787847437457 0.65643385552000 0.83390723763081 + H 2.21528735651438 0.43322331749760 -0.86506271203756 + H 1.67336976966925 -0.96963563858956 0.11177228849226 + H -2.07687814505563 0.22423427668592 -1.31757317732077 + H -2.91269263237035 -0.50227049215104 0.33273623429879 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0081_s_-1.080_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0081_s_-1.080_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d561afa1283862f70608823730ea8c50e762bbec --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0081_s_-1.080_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0081_s_-1.080_sig_3.958_dft_opt E -284.284590158134 + C 1.52591119685504 0.09322024693823 -0.09051284897833 + O 0.21637325726250 0.33384411702148 -0.60185436553754 + C -0.78170655878676 -0.02176386608176 0.22957109353686 + O -0.62710835917666 -0.53539024962039 1.31230535855104 + N -2.00173082223033 0.35890089430048 -0.30852186094104 + H 1.69157463244060 0.66570364930921 0.82530273223317 + H 2.21066953253652 0.42003991376145 -0.87300413656051 + H 1.66801664695483 -0.96905801126899 0.12322792956988 + H -2.07011046492256 0.23668881466586 -1.31383833788411 + H -2.94495007113320 -0.52398485542557 0.32555298841058 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0082_s_-1.080_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0082_s_-1.080_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..57101d71cf26889ff5923702aebe3fc84f7bee5f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0082_s_-1.080_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0082_s_-1.080_sig_4.029_dft_opt E -284.277057139083 + C 1.52357768093842 0.09180499738162 -0.09202988173704 + O 0.21277617186462 0.33063683731694 -0.60111745532519 + C -0.78386298793077 -0.02041899654889 0.23498537391022 + O -0.62494218551658 -0.53184334859517 1.31780519468186 + N -2.00253259884611 0.36937870571596 -0.30393462060766 + H 1.69272721983812 0.67039416712266 0.81932530771037 + H 2.20632567858108 0.41240641789894 -0.87882882896370 + H 1.66473059145283 -0.96916718295653 0.12857931018195 + H -2.06454623269406 0.24541124532848 -1.30987745949668 + H -2.97652861458753 -0.54523736976400 0.31992845164588 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0083_s_-1.080_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0083_s_-1.080_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..24e9b57c3225037b4cb98b00ab73e89476d5c6bd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0083_s_-1.080_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0083_s_-1.080_sig_4.100_dft_opt E -284.269569876624 + C 1.52107413105740 0.09025716406868 -0.09367283833722 + O 0.20886881988034 0.32633708936400 -0.60052257161253 + C -0.78615175200395 -0.01940741105496 0.24078874630236 + O -0.62306864578202 -0.52890529300920 1.32348601811185 + N -2.00380320298428 0.38068572951177 -0.29729840689354 + H 1.69482857417104 0.67815919326989 0.81088548708128 + H 2.20152705541296 0.40133200977696 -0.88625517854086 + H 1.66081074707777 -0.96858327209895 0.13762808393529 + H -2.05891490146437 0.25935308299644 -1.30443729369202 + H -3.00648652996488 -0.57064434192463 0.31072889034539 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0084_s_-0.960_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0084_s_-0.960_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4cb74334545afcd416fb1679f065423a3a68d812 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0084_s_-0.960_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0084_s_-0.960_sig_2.683_dft_opt E -284.298644676967 + C 1.60321518908689 0.10125485486063 -0.06341404757852 + O 0.32739676030951 0.28524661725115 -0.68307605813952 + C -0.70043768397583 -0.06990704380107 0.07940887606483 + O -0.70769118281334 -0.52204627563246 1.20667415174965 + N -1.95679363442828 0.04992193675778 -0.36749063584710 + H 1.66521087522217 0.68021648415067 0.86059277297081 + H 2.33414462537740 0.45628890922320 -0.78927904338001 + H 1.76920865929806 -0.95451222877415 0.16256336698198 + H -2.35509730975820 0.37226343722839 -1.22805587630512 + H -2.29920213821838 -0.25978359166414 0.36004516988300 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0085_s_-0.960_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0085_s_-0.960_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f89338298635e422973d2e8de3311efda24ca093 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0085_s_-0.960_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0085_s_-0.960_sig_2.754_dft_opt E -284.314957129291 + C 1.59796455800120 0.10144733746117 -0.06456658261786 + O 0.31992663764399 0.28332234799638 -0.67903426583309 + C -0.70611703626441 -0.07346363532358 0.08771678919909 + O -0.70011607693635 -0.52506600787480 1.21557635417923 + N -1.95872541700628 0.05117627862317 -0.37124070476808 + H 1.66314828207499 0.68053502258101 0.85921156463583 + H 2.32581626520183 0.45736487475539 -0.79317893742100 + H 1.76685008166840 -0.95396668757199 0.16124013070440 + H -2.34074744285713 0.37684140429084 -1.23840606149969 + H -2.33698024202624 -0.26838750783759 0.37679724972116 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0086_s_-0.960_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0086_s_-0.960_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a880ff4345032d7989a1c1299584dfedfb79d274 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0086_s_-0.960_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0086_s_-0.960_sig_2.825_dft_opt E -284.326365299413 + C 1.59300937889366 0.10161288962985 -0.06563354769685 + O 0.31288808369500 0.28157606472450 -0.67508224376075 + C -0.71146664777013 -0.07661854845462 0.09577729941759 + O -0.69336530162661 -0.52799055162732 1.22382493721902 + N -1.96029361753370 0.05273712595390 -0.37469448824877 + H 1.66150900529763 0.68088329867825 0.85784051957112 + H 2.31760034188115 0.45839170795938 -0.79716601813808 + H 1.76481029931070 -0.95344883261534 0.15987418054292 + H -2.32620526200340 0.38093580648898 -1.24826065390282 + H -2.37496805794432 -0.27691697823757 0.39272295379661 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0087_s_-0.960_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0087_s_-0.960_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..284618a698664dc0508051965c805983574ee4c7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0087_s_-0.960_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0087_s_-0.960_sig_2.896_dft_opt E -284.333787622631 + C 1.58846672274643 0.10180073636616 -0.06670404206317 + O 0.30662367788834 0.28045982666182 -0.67154277659292 + C -0.71631495252549 -0.07932794079015 0.10293956862307 + O -0.68678239929664 -0.53013977648426 1.23120727443964 + N -1.96144742444547 0.05427444907679 -0.37819581904947 + H 1.66010830977649 0.68082989500466 0.85676804761486 + H 2.31063770227773 0.45918662577582 -0.80042270616930 + H 1.76253356273612 -0.95303163820019 0.15856075459466 + H -2.31385779674935 0.38425405817815 -1.25701763832568 + H -2.41275656830815 -0.28537294918879 0.40782095892830 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0088_s_-0.960_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0088_s_-0.960_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..63b4697c28b74a7ffa78e8abec3c8ea6ba676a37 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0088_s_-0.960_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0088_s_-0.960_sig_2.967_dft_opt E -284.337976149253 + C 1.58441207286120 0.10193368525949 -0.06753789765244 + O 0.30086358101026 0.27870222402727 -0.66853024424658 + C -0.72067389426021 -0.08236524192678 0.10956293169983 + O -0.68074806964061 -0.53263002967323 1.23778970921530 + N -1.96221163272009 0.05551198011537 -0.38169783753636 + H 1.65827852858339 0.68135190462488 0.85555046600278 + H 2.30400823158043 0.46007268335913 -0.80348685969740 + H 1.76082739427833 -0.95257762941512 0.15754977212506 + H -2.30220833691337 0.38796924014848 -1.26480602245757 + H -2.45063543297933 -0.29291567691949 0.42249003604739 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0089_s_-0.960_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0089_s_-0.960_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..df41c86f7c8e2df9e2e66d8320cbbb13054108b3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0089_s_-0.960_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0089_s_-0.960_sig_3.037_dft_opt E -284.339547211201 + C 1.58028376257063 0.10210707635811 -0.06853931643384 + O 0.29521606593160 0.27836288503613 -0.66540275741571 + C -0.72498311852386 -0.08433413862373 0.11613427799086 + O -0.67483386966179 -0.53510369240553 1.24383529106865 + N -1.96319169257019 0.05956832827415 -0.38354342408377 + H 1.65711905875464 0.68167738114655 0.85426536310684 + H 2.29782484126247 0.46029399538606 -0.80654306881911 + H 1.75798299998556 -0.95229587365568 0.15627494643724 + H -2.28935930464331 0.38939759177800 -1.27313768551839 + H -2.48834789500574 -0.30220410909405 0.43641586376722 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0090_s_-0.960_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0090_s_-0.960_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..40fcc7655e9144d596ab3a8ea4ca5a93426169e2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0090_s_-0.960_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0090_s_-0.960_sig_3.108_dft_opt E -284.341722679320 + C 1.56599952182526 0.10086483159582 -0.07561183652193 + O 0.27343607226702 0.37569266432079 -0.61702805981105 + C -0.74239550403434 -0.00832433765186 0.15838393917754 + O -0.67134750055865 -0.54547409075490 1.24272552966931 + N -1.99279979607073 0.26785523931103 -0.32133386797380 + H 1.69805308327924 0.61707307284895 0.87786580329357 + H 2.27770998479345 0.47090772368859 -0.81321087992204 + H 1.69773427443140 -0.97304687418803 0.07814540611737 + H -2.19275574931891 0.12914995333667 -1.30229736656473 + H -2.50919560381375 -0.34450122630707 0.39433991493574 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0091_s_-0.960_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0091_s_-0.960_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5681f00805ad4bfb517c5125cc49d751f873db9e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0091_s_-0.960_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0091_s_-0.960_sig_3.179_dft_opt E -284.339653381401 + C 1.56226745462834 0.10046325191504 -0.07653538115232 + O 0.26814045397607 0.37185437061594 -0.61552620461221 + C -0.74625677554218 -0.00950733094526 0.16480842710583 + O -0.66670029202568 -0.54419749158370 1.24964955888866 + N -1.99364890782737 0.27584625756768 -0.32272472176486 + H 1.69420366885675 0.61517032539248 0.87777492625121 + H 2.27161465050724 0.47412919842503 -0.81461049116046 + H 1.69797208980863 -0.97324684274729 0.07545056474305 + H -2.18092047592867 0.13128522373893 -1.30586840362110 + H -2.54528976435314 -0.35868051137885 0.40132177782220 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0092_s_-0.960_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0092_s_-0.960_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..468df3cb85ef1a6e0fcd2f564aca2299631f7cd7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0092_s_-0.960_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0092_s_-0.960_sig_3.250_dft_opt E -284.336237141118 + C 1.55871533831612 0.10031732394993 -0.07719739069693 + O 0.26310562624813 0.37309286407815 -0.61126504180406 + C -0.74993989152525 -0.01119600431276 0.17131307588235 + O -0.66220607245247 -0.54967704105993 1.25339067938947 + N -1.99437082872604 0.28490673969241 -0.32216449409309 + H 1.69880381504454 0.62385294439546 0.87123228637907 + H 2.26565644239828 0.46370553758916 -0.82272140815802 + H 1.69035884044892 -0.97239207645388 0.08481684433496 + H -2.17009992759767 0.14001365221562 -1.30787948056469 + H -2.58108236075456 -0.37636911209416 0.40550907533093 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0093_s_-0.960_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0093_s_-0.960_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5bc177323031b6853eb7dee52e31318f9b9de772 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0093_s_-0.960_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0093_s_-0.960_sig_3.321_dft_opt E -284.331757503561 + C 1.55531143481067 0.10076430438279 -0.07811218316055 + O 0.25816315622284 0.37270267010593 -0.60823682502286 + C -0.75341637836747 -0.01261581258117 0.17759145896806 + O -0.65768244569248 -0.55237617348650 1.25805792355793 + N -1.99516633616314 0.29295877068771 -0.32172546925589 + H 1.70022413906103 0.62926036120427 0.86689831711571 + H 2.25979987412375 0.45926345631573 -0.82834873159591 + H 1.68622757834024 -0.97119889150825 0.08930145809605 + H -2.15996209323642 0.14495310535311 -1.30935420371150 + H -2.61649014629902 -0.39413896257362 0.40987341900896 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0094_s_-0.960_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0094_s_-0.960_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..00d18651dc1b898384858083d7ea82b7247ab653 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0094_s_-0.960_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0094_s_-0.960_sig_3.392_dft_opt E -284.326444627322 + C 1.55196910077006 0.10064814108093 -0.07935440846356 + O 0.25352374559945 0.37202246515997 -0.60567874376296 + C -0.75686464486079 -0.01259058642827 0.18406556724646 + O -0.65347465346568 -0.55049584720732 1.26427443838369 + N -1.99599134506283 0.30061021254121 -0.32177399564506 + H 1.70007971180591 0.63039034510025 0.86449446961815 + H 2.25436506536537 0.45802829280937 -0.83213633883677 + H 1.68354575262473 -0.97113917634934 0.08894191510611 + H -2.14999303010841 0.14658864588798 -1.31072995536519 + H -2.65161383076782 -0.41101766079479 0.41442951601914 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0095_s_-0.960_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0095_s_-0.960_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1c7d4e180c6c04f8ba4083d3435f95d977639f74 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0095_s_-0.960_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0095_s_-0.960_sig_3.462_dft_opt E -284.320487043642 + C 1.54893087310651 0.10009932547553 -0.08050028389759 + O 0.24926630507976 0.36965313062493 -0.60428935042592 + C -0.75987098865273 -0.01277150992307 0.18985493269042 + O -0.64956670985063 -0.54857518800094 1.27004504664771 + N -1.99654251416588 0.30901948290748 -0.32149460728636 + H 1.69921056875673 0.63189296307601 0.86187716349060 + H 2.24939554510682 0.45618175480704 -0.83571849145377 + H 1.68157206937216 -0.97125910652673 0.08983612155378 + H -2.14122635094243 0.14924028118226 -1.31141499610008 + H -2.68670609741030 -0.42683581962250 0.41865250778122 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0096_s_-0.960_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0096_s_-0.960_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..71888a1f8e25352ad8cbb4d82aad9446cbda0ccc --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0096_s_-0.960_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0096_s_-0.960_sig_3.533_dft_opt E -284.314046420654 + C 1.54594903384904 0.09887957551266 -0.08200866730023 + O 0.24509131746066 0.36412408188367 -0.60482453013166 + C -0.76266782112826 -0.01229296137215 0.19545796089575 + O -0.64588263927166 -0.54273169260415 1.27734951907455 + N -1.99701608168089 0.31766335962230 -0.32135153640538 + H 1.69525809528086 0.63011078299654 0.86081212549876 + H 2.24480520030664 0.45776930091606 -0.83741743265668 + H 1.68256197993023 -0.97220011245106 0.08726351148134 + H -2.13292682796339 0.15041011562414 -1.31171994139544 + H -2.72143893948322 -0.44136998112802 0.42335713993898 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0097_s_-0.960_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0097_s_-0.960_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..277c3b866beb9a50e12193966b793efa55d87644 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0097_s_-0.960_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0097_s_-0.960_sig_3.604_dft_opt E -284.307251006916 + C 1.54324672251738 0.09825508915399 -0.08280975999436 + O 0.24113467801781 0.36320823667936 -0.60262295610862 + C -0.76545991948841 -0.01264624230323 0.20087427711422 + O -0.64250470406981 -0.54343805668517 1.28148329741831 + N -1.99752157938744 0.32699474278664 -0.31980423206956 + H 1.69745320468628 0.63616929664915 0.85547596170395 + H 2.23998869530394 0.45010193424098 -0.84346573393273 + H 1.67768632691316 -0.97182900155945 0.09404295358692 + H -2.12466132991462 0.15650817043931 -1.31128434796178 + H -2.75603822207829 -0.45913915900159 0.42487712164364 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0098_s_-0.960_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0098_s_-0.960_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f805985e57b4074138b34e84f56e3e455bcb5512 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0098_s_-0.960_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0098_s_-0.960_sig_3.675_dft_opt E -284.300214262096 + C 1.54057826974174 0.09620353068558 -0.08550367109874 + O 0.23708697635572 0.35726556299778 -0.60360597852554 + C -0.76780342194338 -0.01118787873998 0.20678484898966 + O -0.63870241024654 -0.53546585846119 1.28948144886438 + N -1.99800474934129 0.33635851514922 -0.31825416792944 + H 1.69439296333623 0.63390893015581 0.85293905220655 + H 2.23547353469017 0.45022015090621 -0.84684630689380 + H 1.67842588848939 -0.97363739625278 0.09052397735880 + H -2.11805446434498 0.15724354287543 -1.30952020878667 + H -2.79018691033705 -0.47280611921607 0.43041551151482 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0099_s_-0.960_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0099_s_-0.960_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92adaa669c8b19e1aea7610f2dbde67f6ab08446 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0099_s_-0.960_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0099_s_-0.960_sig_3.746_dft_opt E -284.293025229843 + C 1.53805724714718 0.09625478996913 -0.08522684387454 + O 0.23355531279080 0.35648294388065 -0.60116647322814 + C -0.77037711079806 -0.01211115902658 0.21163160134449 + O -0.63641495468379 -0.53813732394920 1.29246669580412 + N -1.99838429676744 0.34572125589098 -0.31642701170934 + H 1.69608867940654 0.64074607638713 0.84865072736748 + H 2.23115586446422 0.44343333093060 -0.85135062739721 + H 1.67420508353253 -0.97247555982805 0.09839247126173 + H -2.11028141319971 0.16566744290534 -1.30892004230025 + H -2.82424990199226 -0.49347327156001 0.42782788883166 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0100_s_-0.960_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0100_s_-0.960_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..85cc79c1693e49f027742d27be1bb5fe04b3d36b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0100_s_-0.960_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0100_s_-0.960_sig_3.817_dft_opt E -284.285738969987 + C 1.53552770598590 0.09463254161529 -0.08636434978991 + O 0.22994759165301 0.35265039996005 -0.60052382904060 + C -0.77284964643234 -0.01122151636747 0.21712205762164 + O -0.63411868201154 -0.53443607401265 1.29828005609290 + N -1.99877044757763 0.35573902605217 -0.31398288249900 + H 1.69626945417570 0.64414053066334 0.84412458325290 + H 2.22690021736500 0.43730159673288 -0.85608205906792 + H 1.67165388261400 -0.97314907352443 0.10269473133302 + H -2.10303381404974 0.17258729029211 -1.30718284855784 + H -2.85777745952234 -0.51205005101128 0.42708738175481 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0101_s_-0.960_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0101_s_-0.960_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..427eee351a8fd1a3c09c6e4bc501d104b485e428 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0101_s_-0.960_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0101_s_-0.960_sig_3.887_dft_opt E -284.278411037113 + C 1.53313064985668 0.09386224415310 -0.08780249910583 + O 0.22611545629902 0.34899378619276 -0.59982073396191 + C -0.77508595498074 -0.01093473199826 0.22272080798769 + O -0.63153912648265 -0.53220759008311 1.30369472492347 + N -1.99943455364611 0.36537778203014 -0.31010568837967 + H 1.69690933340246 0.64962548294020 0.83845841427583 + H 2.22223178250937 0.43107055267924 -0.86194787700737 + H 1.66923736293602 -0.97266600339321 0.10810740713641 + H -2.09672136040702 0.18071940325446 -1.30418076065012 + H -2.89047423498704 -0.53348594977532 0.42518766878150 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0102_s_-0.960_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0102_s_-0.960_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..86e9c72784fc6827bbfa830d02cbdd2f5e9e2cf9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0102_s_-0.960_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0102_s_-0.960_sig_3.958_dft_opt E -284.271096049744 + C 1.53073142596751 0.09246850981524 -0.08910885034721 + O 0.22243887158829 0.34539994929679 -0.59893857620648 + C -0.77732362115442 -0.01013905349206 0.22832193694971 + O -0.62948612971220 -0.52935869514991 1.30926555107534 + N -2.00000468923235 0.37550692007390 -0.30600701839440 + H 1.69849895673291 0.65555642720628 0.83202840698684 + H 2.21774950692504 0.42252818878473 -0.86818660830990 + H 1.66596850232533 -0.97264010818483 0.11479522745978 + H -2.09044799341760 0.19008636878171 -1.30100573233525 + H -2.92292546702251 -0.55482474133186 0.42214192072156 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0103_s_-0.960_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0103_s_-0.960_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..77645527ba26387fd92359577938268b9ae7ac61 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0103_s_-0.960_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0103_s_-0.960_sig_4.029_dft_opt E -284.263832556944 + C 1.52846270968336 0.09173943486996 -0.09056066733716 + O 0.21867140522513 0.34242923840589 -0.59773363577639 + C -0.77934098296178 -0.00977253613948 0.23404268430175 + O -0.62725038565916 -0.52808172359379 1.31439284549237 + N -2.00082394523919 0.38504786680895 -0.30051813413414 + H 1.70133991253788 0.66411844439104 0.82393949708202 + H 2.21289367025497 0.41226850987667 -0.87585865862195 + H 1.66195796437602 -0.97144463279719 0.12400627401585 + H -2.08529344630866 0.20206245936258 -1.29687857317518 + H -2.95439321180858 -0.57949131068464 0.41733684645282 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0104_s_-0.960_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0104_s_-0.960_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..408ff989fe75611e09aecbf589ea6cf74e5e630a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0104_s_-0.960_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0104_s_-0.960_sig_4.100_dft_opt E -284.256649882162 + C 1.52614046572007 0.09023354469248 -0.09210953992308 + O 0.21501620303940 0.33892293084672 -0.59694447201992 + C -0.78157630374083 -0.00833854389064 0.23960386814699 + O -0.62514980778974 -0.52451072906721 1.32005364559980 + N -2.00156504298167 0.39534410682966 -0.29509853616402 + H 1.70329693169628 0.67066473491794 0.81652640710448 + H 2.20823703044021 0.40214953822721 -0.88283799622919 + H 1.65773932079962 -0.97117523229907 0.13206905908569 + H -2.07932261891436 0.21298652876721 -1.29253572505775 + H -2.98534720346898 -0.60305559622430 0.41219965715700 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0105_s_-0.840_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0105_s_-0.840_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..de2cd30ebd127a8f1288400acb100e42c6875a09 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0105_s_-0.840_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0105_s_-0.840_sig_2.542_dft_opt E -284.276879944593 + C 1.61945680637089 0.10006459019348 -0.05976477453829 + O 0.35095369755854 0.29098122138758 -0.69544006748903 + C -0.68375378482535 -0.05726019225611 0.05261008890713 + O -0.72558200175592 -0.50978252033812 1.18194647396936 + N -1.95107649239253 0.04779026341569 -0.36065232962954 + H 1.67022748277383 0.67549321976305 0.86691713186736 + H 2.36016764765723 0.45531705704225 -0.77531794164768 + H 1.77729065153885 -0.95734296620013 0.16355637824507 + H -2.40377787463851 0.35527908838419 -1.19912012028792 + H -2.19960612178703 -0.26471270739189 0.39067468120355 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0106_s_-0.840_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0106_s_-0.840_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..31bdbe44dda6db740013270ba9d475f35f106733 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0106_s_-0.840_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0106_s_-0.840_sig_2.612_dft_opt E -284.296680925106 + C 1.61323379954274 0.10030878272247 -0.06078908282842 + O 0.34200151152929 0.28872339301709 -0.69039477880767 + C -0.69053050483928 -0.06175535680794 0.06252523105148 + O -0.71694937395861 -0.51463292214194 1.19263853146323 + N -1.95384219963018 0.04979795085882 -0.36403839557809 + H 1.66837606681899 0.67680247700939 0.86505069570930 + H 2.35016991502038 0.45581693313279 -0.78023853308511 + H 1.77443215711015 -0.95652331960089 0.16315047932730 + H -2.38875200675241 0.36100143966040 -1.21102295489003 + H -2.23700653304109 -0.27529693935018 0.41028087293801 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0107_s_-0.840_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0107_s_-0.840_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4c9c53408d150e467f17851b8ddb0650430d8ce5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0107_s_-0.840_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0107_s_-0.840_sig_2.683_dft_opt E -284.311028950957 + C 1.60757168275628 0.10057807746744 -0.06181315650636 + O 0.33379780156217 0.28623776758663 -0.68593732743173 + C -0.69671073869856 -0.06624727029227 0.07147698709606 + O -0.70871881055953 -0.51870196964312 1.20234112956383 + N -1.95603763392989 0.05016905139878 -0.36801062009560 + H 1.66614079509190 0.67818286175528 0.86318954695612 + H 2.34104177046870 0.45635357293907 -0.78474384481192 + H 1.77171875028364 -0.95569462745055 0.16289154821370 + H -2.37429564465108 0.36758993129259 -1.22150136827587 + H -2.27439152322364 -0.28502508935386 0.42933819619177 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0108_s_-0.840_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0108_s_-0.840_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..44770f609caf823704713896e85c55d351859c7b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0108_s_-0.840_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0108_s_-0.840_sig_2.754_dft_opt E -284.320938148321 + C 1.60230545720719 0.10085424636800 -0.06288136958696 + O 0.32627140623035 0.28469387513115 -0.68166776557319 + C -0.70239266435571 -0.06979399601503 0.08001472070253 + O -0.70100282636018 -0.52240956058369 1.21108941430987 + N -1.95779096107660 0.05183627745907 -0.37145344970129 + H 1.66448888748189 0.67903383124467 0.86160462923894 + H 2.33279014625052 0.45677936653169 -0.78884109862237 + H 1.76885604720599 -0.95502305923640 0.16224299724550 + H -2.36056488885352 0.37219076012164 -1.23169071982468 + H -2.31175282692995 -0.29482269382109 0.44741593131166 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0109_s_-0.840_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0109_s_-0.840_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..566c0cb506498c281f8cce25a53efb31e07d19f7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0109_s_-0.840_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0109_s_-0.840_sig_2.825_dft_opt E -284.327234959482 + C 1.59731875433006 0.10102992083294 -0.06385748223284 + O 0.31918542761749 0.28297241449287 -0.67755641931204 + C -0.70778252274147 -0.07307411919989 0.08826224134047 + O -0.69416114001893 -0.52561233708581 1.21938637147758 + N -1.95922054644817 0.05327167032199 -0.37483983822593 + H 1.66308618628055 0.67960944999496 0.86018473452310 + H 2.32448324646948 0.45757447546372 -0.79295256657061 + H 1.76679750312245 -0.95444609207463 0.16123738088932 + H -2.34655211649399 0.37652127213903 -1.24142419087218 + H -2.34936767751748 -0.30408885888517 0.46488328168313 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0110_s_-0.840_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0110_s_-0.840_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6a04bd10507e0a0226c0f6c2748e8499b8285632 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0110_s_-0.840_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0110_s_-0.840_sig_2.896_dft_opt E -284.330592212662 + C 1.59280020433053 0.10125282502859 -0.06489141114220 + O 0.31286673333176 0.28180994412851 -0.67389225048217 + C -0.71262634896490 -0.07597894238987 0.09567907015683 + O -0.68754514919485 -0.52810798179664 1.22682198621426 + N -1.96018428641322 0.05480941056415 -0.37823198847781 + H 1.66180293232024 0.67987461510955 0.85897703039006 + H 2.31754505340108 0.45812206730199 -0.79631641004365 + H 1.76444626395865 -0.95394479931868 0.16028030631346 + H -2.33470832569260 0.38007586083750 -1.25001672090614 + H -2.38679269237669 -0.31330389226510 0.48148339337737 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0111_s_-0.840_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0111_s_-0.840_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3704e4230b7b6400baa63195f447743978d76d17 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0111_s_-0.840_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0111_s_-0.840_sig_2.967_dft_opt E -284.331563541443 + C 1.58873829676274 0.10150983472501 -0.06562319111932 + O 0.30703237679777 0.28053270872422 -0.67052473054053 + C -0.71700832796913 -0.07892213585974 0.10263000525444 + O -0.68143633533013 -0.53160573183508 1.23316869977710 + N -1.96080967824757 0.05688888171217 -0.38127152037708 + H 1.66068645180296 0.68137850333047 0.85727413899229 + H 2.31089054590276 0.45795382485827 -0.79988306862606 + H 1.76208966024716 -0.95326588000549 0.16032813312868 + H -2.32345031681378 0.38403453416165 -1.25766532298830 + H -2.42426769215276 -0.32268076161150 0.49725641619878 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0112_s_-0.840_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0112_s_-0.840_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a3f18f9e185eeb323b57de64e55c56e8d5b248cb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0112_s_-0.840_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0112_s_-0.840_sig_3.037_dft_opt E -284.334048521765 + C 1.57370347194976 0.09749552206742 -0.07321628547070 + O 0.28483141795061 0.38686615350736 -0.61826051463461 + C -0.73536655428635 0.00371622462759 0.14637863410489 + O -0.67929822964005 -0.54476330136351 1.22807181538439 + N -1.99298905792697 0.28469244380552 -0.31658531420604 + H 1.70528315151173 0.60678582933698 0.88394481742982 + H 2.29099224909420 0.46636950182264 -0.80583961613588 + H 1.69492915976378 -0.97840335709769 0.07452180204468 + H -2.21649102181066 0.09477234707378 -1.28478456743716 + H -2.44726970130606 -0.35017911178009 0.45660209202061 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0113_s_-0.840_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0113_s_-0.840_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..30053d220a53eab262bd7b498db75d0ed02feba3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0113_s_-0.840_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0113_s_-0.840_sig_3.108_dft_opt E -284.331734083104 + C 1.56971447830812 0.09872932023925 -0.07370115576613 + O 0.27921122642309 0.38533326508368 -0.61539969706101 + C -0.73939635801205 0.00145078203859 0.15312675437968 + O -0.67370862673297 -0.54607797613876 1.23447569067298 + N -1.99384340812201 0.29041361823769 -0.31846523613901 + H 1.70352806568218 0.60972544825884 0.88228505893694 + H 2.28464910824119 0.46735966780836 -0.80878020331036 + H 1.69304723546034 -0.97673817691147 0.07566429266396 + H -2.20530015116942 0.09645652384596 -1.28904141969507 + H -2.48304349017847 -0.36750127636215 0.46522175721802 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0114_s_-0.840_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0114_s_-0.840_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b2abffe9455e832e96bea0dd201d55dae84f2842 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0114_s_-0.840_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0114_s_-0.840_sig_3.179_dft_opt E -284.328197958096 + C 1.56606067065839 0.09850549056367 -0.07477689752135 + O 0.27394033375728 0.38348363254201 -0.61272475195190 + C -0.74325987970696 0.00051194796877 0.16021531427434 + O -0.66878942581422 -0.54535099778433 1.24146681551299 + N -1.99439796135830 0.29765486892772 -0.31979017122698 + H 1.70269456987921 0.61055600109495 0.88027499382124 + H 2.27847484411596 0.46694529416570 -0.81246291877019 + H 1.69105171148395 -0.97670146444931 0.07538095616632 + H -2.19483164045283 0.09824564678171 -1.29208292401288 + H -2.51888571506247 -0.38266509111089 0.47393680350840 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0115_s_-0.840_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0115_s_-0.840_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..267792dd0090ba483c0df929cafc75d15fb8622b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0115_s_-0.840_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0115_s_-0.840_sig_3.250_dft_opt E -284.323690157917 + C 1.56253444454977 0.09832261411554 -0.07586366731101 + O 0.26889212461045 0.38153920294969 -0.61034451969075 + C -0.74691167624382 -0.00048054665727 0.16694900779637 + O -0.66410481300704 -0.54496898205588 1.24788958098197 + N -1.99493830258029 0.30535804182110 -0.32048214789470 + H 1.70205996786703 0.61238480744371 0.87772041993626 + H 2.27262662887117 0.46555685870806 -0.81642997340466 + H 1.68871615293789 -0.97650274711031 0.07622857256924 + H -2.18454131752653 0.10069379777088 -1.29433807261331 + H -2.55449087327862 -0.39847987148551 0.48172612173060 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0116_s_-0.840_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0116_s_-0.840_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eb1821d246ac310a84374737ea021153cfc77d42 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0116_s_-0.840_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0116_s_-0.840_sig_3.321_dft_opt E -284.318424429952 + C 1.55920748636833 0.09810381273661 -0.07695456923253 + O 0.26406494177204 0.37908513816390 -0.60831699930722 + C -0.75030845927432 -0.00143378577059 0.17349757470916 + O -0.65981996324296 -0.54461020640163 1.25399284758786 + N -1.99546401111778 0.31348247971227 -0.32051868871950 + H 1.70159212071560 0.61513526167064 0.87463182947026 + H 2.26698477149771 0.46339002882059 -0.82072676762085 + H 1.68650685057873 -0.97618221471901 0.07813448905625 + H -2.17471538977437 0.10405903423621 -1.29581994088426 + H -2.58990196992297 -0.41519084314900 0.48837697834083 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0117_s_-0.840_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0117_s_-0.840_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..60adf24749eedd5107360d1f915a97696ec2c39a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0117_s_-0.840_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0117_s_-0.840_sig_3.392_dft_opt E -284.312575296472 + C 1.55597315775644 0.10059769852643 -0.07741818029740 + O 0.25892395389697 0.38176517224060 -0.60355673073932 + C -0.75346558618099 -0.00417016350253 0.17993050283131 + O -0.65510778961182 -0.55288717457658 1.25642632163977 + N -1.99629266642285 0.32034013181176 -0.31863295460568 + H 1.70586244914145 0.62606046689990 0.86848596834515 + H 2.26066485313813 0.45679930577324 -0.82851046156090 + H 1.68031471372278 -0.97258864701730 0.08707291696077 + H -2.16508232468450 0.11146773462796 -1.29634883904564 + H -2.62458875145560 -0.43890896798349 0.49163583517195 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0118_s_-0.840_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0118_s_-0.840_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..34e2afe7a44000b2b771b7d414be30c26821c289 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0118_s_-0.840_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0118_s_-0.840_sig_3.462_dft_opt E -284.306289172596 + C 1.55293858273332 0.10012942171343 -0.07885338579847 + O 0.25464933627620 0.38020976126918 -0.60166599723006 + C -0.75661638610086 -0.00395011935261 0.18631125787834 + O -0.65104573763273 -0.54932006728002 1.26326132741102 + N -1.99652775385884 0.32762445731610 -0.31897660968324 + H 1.70548145009069 0.62649907252537 0.86614169008840 + H 2.25554694330778 0.45591233619126 -0.83215745172622 + H 1.67856093775997 -0.97286713969724 0.08618940968497 + H -2.15696015747939 0.11148970282973 -1.29699226795749 + H -2.65949702639613 -0.45451564551520 0.49840039143275 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0119_s_-0.840_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0119_s_-0.840_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..18c014b8d493e61fb69c11b8872f94a81d85b146 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0119_s_-0.840_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0119_s_-0.840_sig_3.533_dft_opt E -284.299691701345 + C 1.55004626404948 0.09942227240810 -0.08056582371027 + O 0.25033503814523 0.37515822147420 -0.60181854059098 + C -0.75930842574895 -0.00409660976431 0.19220707676429 + O -0.64718875429157 -0.54479747473288 1.27040910194839 + N -1.99683579878936 0.33557901472896 -0.31858090578516 + H 1.70248977610033 0.62625393774080 0.86417218273058 + H 2.25074147529616 0.45700323439946 -0.83484315629305 + H 1.67945292932984 -0.97317093987019 0.08446149521014 + H -2.14938324052741 0.11239316516438 -1.29671128036187 + H -2.69423558776374 -0.46968309844852 0.50525012608793 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0120_s_-0.840_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0120_s_-0.840_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ef75e6496c065bfc09c110a322c21371afd782bf --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0120_s_-0.840_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0120_s_-0.840_sig_3.604_dft_opt E -284.292878305817 + C 1.54751693197711 0.09876875582589 -0.08087355026920 + O 0.24666591585775 0.37335258238521 -0.59984715388740 + C -0.76193981974364 -0.00469448406772 0.19754962499736 + O -0.64434556136105 -0.54544713895304 1.27461245106858 + N -1.99686045639434 0.34471136645999 -0.31771348722374 + H 1.70155342645771 0.62683901869171 0.86292894395274 + H 2.24641213692515 0.45583990856559 -0.83705348299241 + H 1.67756417964161 -0.97356826369014 0.08526607833421 + H -2.14134802077418 0.11841329982735 -1.29680372320728 + H -2.72918575798611 -0.48718942774484 0.50799533162714 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0121_s_-0.840_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0121_s_-0.840_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4fb0deb2fc6e132be3e76b611d4390bf61a54fea --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0121_s_-0.840_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0121_s_-0.840_sig_3.675_dft_opt E -284.285915676776 + C 1.54499569726761 0.09779099274287 -0.08237925722729 + O 0.24275273679905 0.37065417131562 -0.59875743646984 + C -0.76430192165991 -0.00447273085543 0.20332997744921 + O -0.64102588697992 -0.54307196532343 1.28031588056086 + N -1.99711732801971 0.35338520248361 -0.31606079421915 + H 1.70386865426255 0.63406009633297 0.85603531384711 + H 2.24160458470639 0.44680397641777 -0.84440200987968 + H 1.67338132475381 -0.97322332625211 0.09309117259096 + H -2.13438393237362 0.12254110254822 -1.29555411776457 + H -2.76351635375624 -0.50437429241008 0.51230351691239 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0122_s_-0.840_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0122_s_-0.840_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..35da8d2c5eaef893ab5a2c7b2a44fdd4148dc091 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0122_s_-0.840_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0122_s_-0.840_sig_3.746_dft_opt E -284.278862435790 + C 1.54234306771910 0.09774461739197 -0.08343301165706 + O 0.23887621979966 0.36906019031157 -0.59724015063331 + C -0.76690907669029 -0.00444468255846 0.20891237071828 + O -0.63765432820171 -0.54169977886250 1.28530986424842 + N -1.99752459915150 0.36134628697287 -0.31402026729761 + H 1.70491284139317 0.63909239991927 0.85145076174456 + H 2.23688605300769 0.44178065540696 -0.84961315898895 + H 1.67018906207389 -0.97240887381551 0.09755423867590 + H -2.12717111107019 0.12713233833586 -1.29420388316911 + H -2.79718724217981 -0.52434761170203 0.51486621795889 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0123_s_-0.840_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0123_s_-0.840_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0afcc5b7bb7016438effe8f67acc3923884155fb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0123_s_-0.840_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0123_s_-0.840_sig_3.817_dft_opt E -284.271774192856 + C 1.54004355889719 0.09573477167424 -0.08480591568096 + O 0.23544545410876 0.36477822205951 -0.59695017585251 + C -0.76898238117501 -0.00338170573256 0.21456835963771 + O -0.63535936116731 -0.53687399976295 1.29174874491046 + N -1.99761358835245 0.37091103680849 -0.31184764980863 + H 1.70461788051819 0.64094185768691 0.84749979252647 + H 2.23289208426999 0.43665303883662 -0.85390122928951 + H 1.66833897227688 -0.97364787180390 0.10041538064227 + H -2.12090994795730 0.13368669159266 -1.29251227150762 + H -2.83095295981894 -0.54229747825901 0.51684518282232 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0124_s_-0.840_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0124_s_-0.840_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..81375570dfb111cfe0fb56b9f8824a9b7f3dcf4a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0124_s_-0.840_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0124_s_-0.840_sig_3.887_dft_opt E -284.264700325027 + C 1.53769684220911 0.09493599569554 -0.08605934180711 + O 0.23179432610390 0.36201803763016 -0.59585045046998 + C -0.77112886327802 -0.00295133516802 0.22021147857430 + O -0.63279058307831 -0.53464266103745 1.29717195366493 + N -1.99793421050992 0.37970724034415 -0.30867647699038 + H 1.70625063578370 0.64684789677380 0.84161214036384 + H 2.22842583986171 0.42939428034267 -0.85989839401969 + H 1.66521499864605 -0.97321467291901 0.10650068173053 + H -2.11495236210699 0.14095409281627 -1.29012123734771 + H -2.86406279913124 -0.56321555447811 0.51747840540126 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0125_s_-0.840_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0125_s_-0.840_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fc47924203a765075b462f5bcd8b5e547882cb4b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0125_s_-0.840_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0125_s_-0.840_sig_3.958_dft_opt E -284.257676701512 + C 1.53540730024512 0.09386503219476 -0.08761747205867 + O 0.22824267434138 0.35792457335075 -0.59578791433874 + C -0.77326408451039 -0.00187505595351 0.22568757716117 + O -0.63023962896087 -0.52948647091824 1.30351799781997 + N -1.99825791025703 0.38791432114179 -0.30572617495307 + H 1.70568631703466 0.64983111606544 0.83731670783856 + H 2.22420048520766 0.42533478316061 -0.86446045888890 + H 1.66384282816691 -0.97340373245342 0.10919425532803 + H -2.10901119601957 0.14643724230461 -1.28762169342563 + H -2.89688178384786 -0.58330653129280 0.51901975581729 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0126_s_-0.840_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0126_s_-0.840_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4e7d7a69e3f0cb2c122b6534740e820f9b70620e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0126_s_-0.840_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0126_s_-0.840_sig_4.029_dft_opt E -284.250727748654 + C 1.53335582622202 0.09277960540434 -0.08883074890465 + O 0.22477739772986 0.35513861748450 -0.59450406154319 + C -0.77509083131665 -0.00124928490435 0.23119425574030 + O -0.62817498579885 -0.52790093335325 1.30852440916918 + N -1.99878808755842 0.39730341473942 -0.30090196138447 + H 1.70878901751150 0.65814906873603 0.82947866314101 + H 2.21964920056232 0.41421047384401 -0.87202477764662 + H 1.65920336340995 -0.97261861501795 0.11917692769271 + H -2.10352331289916 0.15792482733453 -1.28435717443962 + H -2.92905994586257 -0.60703220786728 0.51677780097536 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0127_s_-0.840_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0127_s_-0.840_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b5791444529fe1026fa1ada8c9e2a0c8e0201e94 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0127_s_-0.840_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0127_s_-0.840_sig_4.100_dft_opt E -284.243877800525 + C 1.53091461560869 0.09089595699596 -0.09046852717477 + O 0.22126789811264 0.34952477939950 -0.59492270634665 + C -0.77737967794658 0.00051527325822 0.23709662349067 + O -0.62641975580586 -0.52070033610545 1.31590770112301 + N -1.99899767195205 0.40623826564134 -0.29699666210124 + H 1.70898242926070 0.66254491083749 0.82344539493854 + H 2.21539401413490 0.40730254111583 -0.87737094478413 + H 1.65798004120972 -0.97311592683815 0.12381056221376 + H -2.09814380727442 0.16561608793407 -1.28106534539463 + H -2.96081307434774 -0.62858719893880 0.51599005923544 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0128_s_-0.720_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0128_s_-0.720_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b644c65c0d802b3629a21adcd55855f4d5f947cc --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0128_s_-0.720_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0128_s_-0.720_sig_2.471_dft_opt E -284.276040174958 + C 1.61945069854353 0.09728821555047 -0.06207252598987 + O 0.35109094574497 0.41361657431398 -0.65050048601301 + C -0.68740980358732 0.03158927161192 0.06466616886067 + O -0.74259056757525 -0.53998723150529 1.13771841549451 + N -1.98104847739053 0.25403702517513 -0.29278480469686 + H 1.72431922997128 0.60244521161134 0.90009998208721 + H 2.36548056624374 0.45608440699197 -0.76985394562254 + H 1.71191811944140 -0.98112085901458 0.08382899368577 + H -2.32716467332664 0.04317674674235 -1.21693274322576 + H -2.13088123956518 -0.25025468237731 0.40692539611987 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0129_s_-0.720_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0129_s_-0.720_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..35b190bdaf7681aad75af76ad4e3eb02e54361a9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0129_s_-0.720_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0129_s_-0.720_sig_2.542_dft_opt E -284.294181261122 + C 1.61268228499400 0.09691250157839 -0.06308960788028 + O 0.34130213089366 0.40931436308805 -0.64534569636723 + C -0.69501987204242 0.02798858197592 0.07643047565111 + O -0.73318627249854 -0.53994781992885 1.15252422277805 + N -1.98386922155250 0.25875199614471 -0.29713167331107 + H 1.72008708452534 0.59966356383065 0.90010564905657 + H 2.35455496477071 0.46039854893663 -0.77296020556446 + H 1.71066130655479 -0.98152745991044 0.07971195239614 + H -2.31339518442568 0.04699941292771 -1.22761792319362 + H -2.16670226901937 -0.26532344674276 0.42504170433479 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0130_s_-0.720_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0130_s_-0.720_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cb8cf785aa496f8df8c85a5f0d2e5755a2250e3a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0130_s_-0.720_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0130_s_-0.720_sig_2.612_dft_opt E -284.303997819190 + C 1.61621535780184 0.09993634004795 -0.05954274021538 + O 0.34660930535231 0.29098027083973 -0.69225173225095 + C -0.68842298049553 -0.05765137755470 0.05541021600976 + O -0.71614031754308 -0.51310325928379 1.18929723072192 + N -1.95398660560719 0.05166828966448 -0.36412392091984 + H 1.66937539060605 0.67578344723377 0.86675590416545 + H 2.35546901830792 0.45466544858875 -0.77696752733253 + H 1.77430084946542 -0.95742018292100 0.16390773104352 + H -2.40218755114803 0.35662554885357 -1.20717695811757 + H -2.20728766903971 -0.30084975106876 0.47668441509562 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0131_s_-0.720_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0131_s_-0.720_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c749dc22817be93eed5bed3bcf52f0a3eb49356f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0131_s_-0.720_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0131_s_-0.720_sig_2.683_dft_opt E -284.312960249158 + C 1.61037093313173 0.10002584995260 -0.06038214624065 + O 0.33850421892559 0.28762090270990 -0.68815650626973 + C -0.69456455616311 -0.06273191410571 0.06442277149931 + O -0.70810018377582 -0.51694888803897 1.19918064983654 + N -1.95595502291946 0.05297382614307 -0.36765942256380 + H 1.66693712651803 0.67706364762169 0.86501450142414 + H 2.34604137133649 0.45564100436038 -0.78122871500886 + H 1.77277716133609 -0.95660620952295 0.16358943298420 + H -2.38825491395016 0.36313228845861 -1.21747478255916 + H -2.24446417153939 -0.31123138247863 0.49708705979800 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0132_s_-0.720_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0132_s_-0.720_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..591211a112fae3c7b41d2a5fc143dcd258ed0a0d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0132_s_-0.720_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0132_s_-0.720_sig_2.754_dft_opt E -284.318583157477 + C 1.60525328691844 0.10033013322098 -0.06152718504712 + O 0.33078999509417 0.28582167887002 -0.68364752386607 + C -0.70037401195871 -0.06653870782637 0.07314600292841 + O -0.70042119585757 -0.52031103078345 1.20832821388902 + N -1.95755921795990 0.05238913331063 -0.37180963218077 + H 1.66506366251380 0.67770261020778 0.86355885545116 + H 2.33778130270263 0.45633727317139 -0.78538659668291 + H 1.76988611163102 -0.95595754992675 0.16286426660619 + H -2.37454859860375 0.36881018614790 -1.22731203284753 + H -2.28153728228013 -0.32069434429212 0.51718161654963 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0133_s_-0.720_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0133_s_-0.720_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6031c147b4eedd2f878059610de84b4e5c1ac68f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0133_s_-0.720_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0133_s_-0.720_sig_2.825_dft_opt E -284.321488216773 + C 1.60029125094480 0.10045954870475 -0.06242472111680 + O 0.32375350873885 0.28390096462131 -0.67955092837925 + C -0.70574636055532 -0.06999954045093 0.08144822893161 + O -0.69344890492180 -0.52338529705143 1.21664012414453 + N -1.95887756009503 0.05338505743175 -0.37530778426402 + H 1.66359088825125 0.67811969665892 0.86230638780927 + H 2.32950225746166 0.45729171699604 -0.78934089577612 + H 1.76808927502102 -0.95541319972591 0.16186654578573 + H -2.36120756289649 0.37325120677103 -1.23684067613634 + H -2.31875924294894 -0.33017531115554 0.53635161930140 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0134_s_-0.720_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0134_s_-0.720_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c14511b00d8e4ddd84ca8dc19a3ed336fd2af418 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0134_s_-0.720_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0134_s_-0.720_sig_2.896_dft_opt E -284.322182368013 + C 1.59579880185914 0.10059296320405 -0.06327682319445 + O 0.31740677714170 0.28248316229953 -0.67562925339947 + C -0.71058771881634 -0.07298682346985 0.08922996026365 + O -0.68699912152515 -0.52600161526907 1.22423195940126 + N -1.95965959849803 0.05468689014106 -0.37881720730840 + H 1.66259148950063 0.67833161940101 0.86121786699128 + H 2.32204393632330 0.45803113566479 -0.79295014825563 + H 1.76628813255741 -0.95493331067383 0.16091793995117 + H -2.34965757839538 0.37688108251694 -1.24546678640841 + H -2.35591151104729 -0.33965368941464 0.55447942375900 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0135_s_-0.720_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0135_s_-0.720_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..373fe9771d5d3c13688e05d962cfbf44d59bbb77 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0135_s_-0.720_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0135_s_-0.720_sig_2.967_dft_opt E -284.321075844792 + C 1.59176637168713 0.10091165446051 -0.06410957316074 + O 0.31162427486783 0.28132608023137 -0.67239128427026 + C -0.71491937432867 -0.07605711657209 0.09614631211117 + O -0.68062978634360 -0.52935621906850 1.23054167331890 + N -1.96016024879052 0.05676570149409 -0.38170972863650 + H 1.66126967887864 0.67983811028701 0.85951700446988 + H 2.31595894158624 0.45769426731125 -0.79620471794475 + H 1.76355433471396 -0.95424903342199 0.16108470888005 + H -2.33907663916778 0.38076391764756 -1.25282331403690 + H -2.39287914380323 -0.34983132546922 0.57186826716914 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0136_s_-0.720_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0136_s_-0.720_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a2c50c35754eb68db5bb8214058a142722d87641 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0136_s_-0.720_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0136_s_-0.720_sig_3.037_dft_opt E -284.322735430983 + C 1.57652479751541 0.10097437156168 -0.06986283746870 + O 0.28883807010998 0.40230983188773 -0.61206088765245 + C -0.73356263577654 0.00837775723876 0.14117971004694 + O -0.67938794416057 -0.56085291819642 1.21494889950885 + N -1.99471624413902 0.30055362194124 -0.31270320052529 + H 1.71960059602854 0.62126847345239 0.87976914384110 + H 2.29501330966636 0.45120503747806 -0.81039750172947 + H 1.68299940902466 -0.97438793399621 0.09130249163419 + H -2.22658918408004 0.07572059670054 -1.27267815056889 + H -2.41605238578877 -0.38666077786777 0.51971123081373 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0137_s_-0.720_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0137_s_-0.720_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..93b3185396a58712d8350bb720353dad0e447986 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0137_s_-0.720_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0137_s_-0.720_sig_3.108_dft_opt E -284.319242494831 + C 1.57265111887205 0.09935834463066 -0.07173505730685 + O 0.28344572099552 0.39767540303758 -0.61127343069746 + C -0.73754998625829 0.00844116743981 0.14867404328561 + O -0.67384744097160 -0.55365448003540 1.22517035000765 + N -1.99511893205283 0.30760417882296 -0.31528238181825 + H 1.71431302344532 0.61467964984537 0.88078811799554 + H 2.28912241622394 0.45657145805650 -0.81093039196736 + H 1.68423258956644 -0.97648920384493 0.08324871456359 + H -2.21591813443124 0.07300578263085 -1.27600775965240 + H -2.45176393658929 -0.39771268558340 0.53326784598994 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0138_s_-0.720_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0138_s_-0.720_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..56053676d93c0a0c997bfd9416b86da1d5dee617 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0138_s_-0.720_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0138_s_-0.720_sig_3.179_dft_opt E -284.314843253746 + C 1.56914649177194 0.09856803656864 -0.07301236246559 + O 0.27852412781907 0.39340874863306 -0.61020400955299 + C -0.74115296977565 0.00788132933686 0.15547786157710 + O -0.66902577622011 -0.54882950995362 1.23368797396957 + N -1.99534859874915 0.31452492471304 -0.31786296820771 + H 1.70894123216329 0.60856466688479 0.88264188683613 + H 2.28374776435706 0.46329172872403 -0.81037929214635 + H 1.68622773703331 -0.97768925899428 0.07565948804673 + H -2.20623986227037 0.07081578884921 -1.27901904159291 + H -2.48766919652939 -0.40984963686172 0.54514171943601 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0139_s_-0.720_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0139_s_-0.720_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a1cbc9eada4457557cd79511787d9b4813f163ea --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0139_s_-0.720_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0139_s_-0.720_sig_3.250_dft_opt E -284.309731800654 + C 1.56574174648874 0.09830970113702 -0.07410788950308 + O 0.27361847432815 0.39142288828061 -0.60793318735525 + C -0.74466514503088 0.00697143342513 0.16226638551906 + O -0.66428665030988 -0.54766041796860 1.24039137806141 + N -1.99561377398164 0.32195509051747 -0.31908954444582 + H 1.70785250713159 0.60914555784807 0.88078280318208 + H 2.27809301007186 0.46309266683845 -0.81366382399956 + H 1.68446349155461 -0.97772035219137 0.07517241588459 + H -2.19666699523545 0.07135942382159 -1.28105022416743 + H -2.52319797551709 -0.42477588310837 0.55513740672400 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0140_s_-0.720_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0140_s_-0.720_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e534266257c43b34eea60f165f63e1f023f50eb8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0140_s_-0.720_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0140_s_-0.720_sig_3.321_dft_opt E -284.304083437176 + C 1.56259838718705 0.09821705359491 -0.07512389700958 + O 0.26897563471976 0.38949639514992 -0.60572987624755 + C -0.74783308174923 0.00590516990294 0.16881271931092 + O -0.65990526992254 -0.54724731391961 1.24644338961602 + N -1.99579218343305 0.32936144635804 -0.31971826862690 + H 1.70753582875388 0.61151188604849 0.87805337696818 + H 2.27265665115492 0.46144084239121 -0.81767726855034 + H 1.68232892542287 -0.97737826230567 0.07658653811347 + H -2.18780571736663 0.07317337842639 -1.28251285301179 + H -2.55863968346702 -0.44076910014662 0.56412851043758 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0141_s_-0.720_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0141_s_-0.720_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1cf16cb6a65131feeff08af96fb2a8b86d40cfd6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0141_s_-0.720_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0141_s_-0.720_sig_3.392_dft_opt E -284.298024056041 + C 1.55957181893891 0.09799156187862 -0.07616524672413 + O 0.26453278993325 0.38747540537369 -0.60373764314131 + C -0.75087913933104 0.00516490060543 0.17519688883785 + O -0.65582912595556 -0.54627816781549 1.25243568674247 + N -1.99591487828539 0.33698847139924 -0.32011414775601 + H 1.70725667039925 0.61378974512357 0.87526678550942 + H 2.26745087946873 0.45953273310846 -0.82164696090902 + H 1.68023692116673 -0.97716127589990 0.07805241109666 + H -2.17921035389241 0.07481230164302 -1.28345673520767 + H -2.59389417724247 -0.45684303231663 0.57246805125174 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0142_s_-0.720_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0142_s_-0.720_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9c661d7544f29f65c632b9c0719eea2e45d39229 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0142_s_-0.720_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0142_s_-0.720_sig_3.462_dft_opt E -284.291668710839 + C 1.55660987546150 0.09782838047126 -0.07718221458341 + O 0.26017845329817 0.38620121631304 -0.60144494365736 + C -0.75386984980389 0.00472041303651 0.18157575402764 + O -0.65198550767926 -0.54554955953678 1.25814915607007 + N -1.99601440732902 0.34482638850592 -0.32005494858622 + H 1.70796149278939 0.61707501489399 0.87183187557677 + H 2.26228752295865 0.45620936527483 -0.82630726536667 + H 1.67729001661021 -0.97680188401918 0.08070642882536 + H -2.17070562090766 0.07688976277129 -1.28385938544707 + H -2.62880038359809 -0.47401921521088 0.57961185234090 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0143_s_-0.720_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0143_s_-0.720_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8c85f1b9e19df98b87defe944cfbff06e2474cb8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0143_s_-0.720_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0143_s_-0.720_sig_3.533_dft_opt E -284.285103655057 + C 1.55388407390495 0.09759881814192 -0.07821686462328 + O 0.25608841017954 0.38406989118335 -0.59972502726386 + C -0.75651240569672 0.00406971162445 0.18761401101385 + O -0.64847612457214 -0.54483141850613 1.26356923526342 + N -1.99604178468708 0.35267706376070 -0.31949535792328 + H 1.70841187398500 0.62099960804888 0.86803300851209 + H 2.25742402502962 0.45256672513293 -0.83098636901307 + H 1.67486225815119 -0.97633864850849 0.08407844435255 + H -2.16294216020279 0.07991417792742 -1.28376755974185 + H -2.66373017309156 -0.49130713500502 0.58637108932343 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0144_s_-0.720_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0144_s_-0.720_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b41cc087ff91a662d55d9e454f43a4a952beecc6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0144_s_-0.720_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0144_s_-0.720_sig_3.604_dft_opt E -284.278400926661 + C 1.55129206783015 0.09758973933448 -0.07932913870253 + O 0.25211081946938 0.38201378535971 -0.59820229393645 + C -0.75911028671886 0.00363759128822 0.19353499454002 + O -0.64481312735855 -0.54376164293988 1.26896364972295 + N -1.99602998294138 0.36014755760139 -0.31859863854095 + H 1.70817255815284 0.62337749147876 0.86523391905979 + H 2.25256986652559 0.45112718407834 -0.83490855589031 + H 1.67339254025113 -0.97585478038285 0.08547339778937 + H -2.15593010547992 0.08294563622357 -1.28321795751850 + H -2.69809441623039 -0.50958389154172 0.59259677047661 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0145_s_-0.720_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0145_s_-0.720_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..06c79757ff9fb6676989b9e91111b8a938be5e81 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0145_s_-0.720_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0145_s_-0.720_sig_3.675_dft_opt E -284.271607283011 + C 1.54888453149379 0.09748454138109 -0.08052015099708 + O 0.24825414173028 0.38078945377819 -0.59631060567597 + C -0.76132256379286 0.00314677558257 0.19933981105364 + O -0.64152312002946 -0.54322444329023 1.27396806888903 + N -1.99611905237719 0.36784895381249 -0.31689081254837 + H 1.70955998934818 0.62782472062801 0.86089463504686 + H 2.24788445664990 0.44658461594447 -0.84024847879152 + H 1.67027232783085 -0.97523543939845 0.08937333149807 + H -2.14904657646392 0.08739770478118 -1.28211750055294 + H -2.73242849908957 -0.52869923261931 0.59801683417828 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0146_s_-0.720_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0146_s_-0.720_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6113d2466a5125b88c1e49b32c784b8834ce6771 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0146_s_-0.720_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0146_s_-0.720_sig_3.746_dft_opt E -284.264784892292 + C 1.54642534247733 0.09713623747865 -0.08164655175839 + O 0.24448387412997 0.37882850880033 -0.59476777105295 + C -0.76364173893501 0.00328006787581 0.20529153630564 + O -0.63855946551611 -0.54182966150216 1.27929447046165 + N -1.99619193147104 0.37572407512467 -0.31502836909394 + H 1.71110785144736 0.63310263344734 0.85591600648579 + H 2.24328092318305 0.44088511549385 -0.84579738337276 + H 1.66729271853616 -0.97464785024966 0.09432898677508 + H -2.14238080215789 0.09217425284590 -1.28078305166251 + H -2.76640828959381 -0.54836332891473 0.60243883601239 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0147_s_-0.720_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0147_s_-0.720_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4babe52bc1bad5b5615c957a4b1a2c4c1cd9683b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0147_s_-0.720_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0147_s_-0.720_sig_3.817_dft_opt E -284.257972975655 + C 1.54426524512327 0.09659013782317 -0.08295202836330 + O 0.24099420863586 0.37590272700717 -0.59392473987132 + C -0.76564879688531 0.00327524998953 0.21082026853761 + O -0.63579614342948 -0.53952150671817 1.28474515824699 + N -1.99610892616781 0.38343411713273 -0.31287856276528 + H 1.71154372308991 0.63700408926237 0.85162026711758 + H 2.23899856608494 0.43673856821732 -0.85063873895202 + H 1.66550990869215 -0.97433976140233 0.09785183049749 + H -2.13671082673472 0.09703978532620 -1.27899939096574 + H -2.80038080300882 -0.56736992873800 0.60715108601800 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0148_s_-0.720_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0148_s_-0.720_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ef91a0aa375debc6f94adaeba47ce749127efe2b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0148_s_-0.720_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0148_s_-0.720_sig_3.887_dft_opt E -284.251203692124 + C 1.54212658783230 0.09604418428157 -0.08415555725866 + O 0.23749933912645 0.37293025494393 -0.59287230802596 + C -0.76759726708050 0.00303862594191 0.21640694349483 + O -0.63330415188186 -0.53821731292654 1.28991003005385 + N -1.99609862785827 0.39144405389423 -0.30976230625486 + H 1.71348875753817 0.64385624003901 0.84540096725950 + H 2.23461753927129 0.42938569380510 -0.85686374905454 + H 1.66277739676766 -0.97353030935398 0.10467295818883 + H -2.13138723996849 0.10458870496444 -1.27685139701099 + H -2.83395545544675 -0.58823976848968 0.61028096020800 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0149_s_-0.720_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0149_s_-0.720_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d7ce9e91a39eb6d9b8b43398f35a8ab7ef9ad34d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0149_s_-0.720_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0149_s_-0.720_sig_3.958_dft_opt E -284.244500063703 + C 1.54001179369849 0.09527327675163 -0.08574649839018 + O 0.23408754356221 0.36923274338140 -0.59284053158369 + C -0.76953245970766 0.00421619871048 0.22176957441032 + O -0.63066437557373 -0.53257964716482 1.29634169225051 + N -1.99616370158142 0.39862255821775 -0.30776701209073 + H 1.71223042470180 0.64516812619877 0.84240370641261 + H 2.23055077050093 0.42778929435652 -0.86053897893779 + H 1.66227014625796 -0.97377580134995 0.10509524203544 + H -2.12566420294970 0.10686181356253 -1.27455610992279 + H -2.86723405910887 -0.60688431006429 0.61521352491631 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0150_s_-0.720_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0150_s_-0.720_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bdc88b859af8445c4f7c7d3840d089528c2ef6cc --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0150_s_-0.720_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0150_s_-0.720_sig_4.029_dft_opt E -284.237884475799 + C 1.53768082833024 0.09335944447299 -0.08742644653071 + O 0.23072604609345 0.36395530035528 -0.59337620501938 + C -0.77153938895756 0.00586171600285 0.22756946084976 + O -0.62846076446211 -0.52519557608186 1.30381627006695 + N -1.99599897069866 0.40671091009751 -0.30488251670687 + H 1.71163766981722 0.64762968588992 0.83779921606708 + H 2.22673699767820 0.42279992092066 -0.86490310539962 + H 1.66134371272539 -0.97476031634706 0.10773484452168 + H -2.12067441772887 0.11346588227280 -1.27211856227221 + H -2.89962683719730 -0.62720749968307 0.61821844712331 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0151_s_-0.720_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0151_s_-0.720_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cca4113d73c973c156f69872baf315b21ec1c628 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0151_s_-0.720_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0151_s_-0.720_sig_4.100_dft_opt E -284.231379102302 + C 1.53567796257063 0.09227849982928 -0.08885175248476 + O 0.22745168305679 0.36145814457866 -0.59232853775482 + C -0.77328177548527 0.00683322745916 0.23324606480537 + O -0.62646831861389 -0.52277091929145 1.30909859432461 + N -1.99623359063523 0.41520730390870 -0.30017061247422 + H 1.71477561796848 0.65508758887335 0.83026016254262 + H 2.22245997292270 0.41262953299837 -0.87212172551637 + H 1.65736773154597 -0.97422473527966 0.11595921342725 + H -2.11575898252121 0.12322148882260 -1.26879702712015 + H -2.93204093510898 -0.65033964969901 0.61905422055046 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0152_s_-0.600_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0152_s_-0.600_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..19b1f21a644cae9bd7d510c93c92bb0b13ef0738 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0152_s_-0.600_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0152_s_-0.600_sig_2.400_dft_opt E -284.267991342604 + C 1.62845433314910 0.09684776934652 -0.06031336206473 + O 0.36501088480270 0.42274313041849 -0.65702966977025 + C -0.67857587241995 0.04247381607340 0.04520972156371 + O -0.75141216435057 -0.53682085795257 1.11850025154239 + N -1.98008043871300 0.25814194761855 -0.28719712299640 + H 1.72956822096278 0.60099912724759 0.90264403290127 + H 2.38083201091484 0.45127172294196 -0.76341710207070 + H 1.71113307905417 -0.98230613744399 0.08493203065034 + H -2.34455687146414 0.02771233947400 -1.20035241737369 + H -2.06245254573594 -0.25919977042394 0.44463101131806 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0153_s_-0.600_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0153_s_-0.600_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..852bd2e86d2e5c8ef3b3f72d0f1204723c62afb4 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0153_s_-0.600_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0153_s_-0.600_sig_2.471_dft_opt E -284.285250357029 + C 1.62103082125487 0.09555930065358 -0.06104838600267 + O 0.35450580417067 0.41704326805014 -0.65158239112802 + C -0.68703753189742 0.03899392723261 0.05808060742395 + O -0.74205861372839 -0.53521086996101 1.13540698600660 + N -1.98338984591586 0.26408579098702 -0.29239818178739 + H 1.72410542265566 0.59659852466022 0.90336686656468 + H 2.36932000846736 0.45567062072073 -0.76573290057436 + H 1.71015392412990 -0.98371085685026 0.08031668544341 + H -2.33096573925765 0.02950207974323 -1.21151647439866 + H -2.09820566707915 -0.27279192793626 0.46495508825247 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0154_s_-0.600_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0154_s_-0.600_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d14d23e37516c88fc5e5c68645c123ec57222513 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0154_s_-0.600_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0154_s_-0.600_sig_2.542_dft_opt E -284.297793129108 + C 1.61427091597441 0.09658020308212 -0.06226267469361 + O 0.34418633992430 0.41594963462103 -0.64460176746025 + C -0.69460754598351 0.03434108617269 0.07031526612900 + O -0.73176780102001 -0.54170941096578 1.14754125471129 + N -1.98635081760820 0.26929249806516 -0.29477517184357 + H 1.72489800477368 0.60194674810152 0.89916180711672 + H 2.35797359760048 0.45325369006411 -0.77361865716222 + H 1.70433990589445 -0.98204208041715 0.08375588200747 + H -2.31801923100436 0.03562846609500 -1.22045314824401 + H -2.13331705025125 -0.29201159691869 0.48359235953918 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0155_s_-0.600_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0155_s_-0.600_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..339a002cacc417e8fec414f63ebc700403eb33f8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0155_s_-0.600_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0155_s_-0.600_sig_2.612_dft_opt E -284.306477323160 + C 1.60797987225825 0.09705263805148 -0.06319302073708 + O 0.33496110225663 0.41465700361545 -0.63848303648952 + C -0.70148918829751 0.03072559857414 0.08162201638838 + O -0.72251506629706 -0.54559420757672 1.15909414209010 + N -1.98873118761194 0.27499310712727 -0.29809700598024 + H 1.72452713663183 0.60433482004738 0.89659799580167 + H 2.34759823893507 0.45261669747789 -0.77946312349795 + H 1.70009781054885 -0.98118757328932 0.08479429525407 + H -2.30473099985558 0.03917749336834 -1.22916052331019 + H -2.16870050586855 -0.30894175699591 0.50138419218075 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0156_s_-0.600_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0156_s_-0.600_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..be2784bd64f57bab20f6a1e7fd3a984372334d95 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0156_s_-0.600_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0156_s_-0.600_sig_2.683_dft_opt E -284.312010224766 + C 1.60219810188949 0.09664495729068 -0.06435388696174 + O 0.32680639421702 0.41076720756807 -0.63460769993833 + C -0.70781517129475 0.02798896201779 0.09178797966815 + O -0.71395127239459 -0.54444218678042 1.17136998979383 + N -1.99038596000690 0.28097671440088 -0.30204367798254 + H 1.72049946266918 0.60149808690854 0.89654637302651 + H 2.33855866756310 0.45670222482345 -0.78185227766684 + H 1.69937586893080 -0.98167770876332 0.08048079727180 + H -2.29243194818785 0.03976500304713 -1.23680632423638 + H -2.20419262198549 -0.32297826531279 0.51929336932553 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0157_s_-0.600_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0157_s_-0.600_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ea81cff8868d1d93a6564dce4e9a21c912a6bbfd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0157_s_-0.600_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0157_s_-0.600_sig_2.754_dft_opt E -284.311044151148 + C 1.60664452913444 0.09972405261816 -0.06042687307878 + O 0.33334744602658 0.28765705672023 -0.68484715887258 + C -0.70025764576417 -0.06251310883073 0.06718334144853 + O -0.69815130460835 -0.51809038926909 1.20740794009920 + N -1.95837132097202 0.05309522452426 -0.37164706264955 + H 1.66536037493188 0.67533022095565 0.86574911277048 + H 2.34042589791498 0.45638862809915 -0.78272672767431 + H 1.76982587335242 -0.95712438546556 0.16218628249557 + H -2.38199810622653 0.36504470880507 -1.22625312732537 + H -2.24647437328922 -0.34612224015713 0.58633547578683 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0158_s_-0.600_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0158_s_-0.600_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..18a72e1dccadd123564a142ad2ae6d694d416055 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0158_s_-0.600_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0158_s_-0.600_sig_2.825_dft_opt E -284.311750118606 + C 1.60179532013504 0.10001429147912 -0.06129471180414 + O 0.32638203703379 0.28491051996957 -0.68083752803799 + C -0.70558702921803 -0.06711527924578 0.07529967952339 + O -0.69121837326251 -0.52198485657125 1.21545640863275 + N -1.95948812726813 0.05334401657042 -0.37533899403280 + H 1.66352231215468 0.67723279956532 0.86375928877359 + H 2.33249357329844 0.45666555117482 -0.78681185171273 + H 1.76791338693147 -0.95619128366883 0.16247242243765 + H -2.36901141804900 0.37159942802109 -1.23475950449845 + H -2.28336961575575 -0.35638251589447 0.60694467161872 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0159_s_-0.600_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0159_s_-0.600_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8670b0096541dd9a62a0414a5d7cc527d2050c84 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0159_s_-0.600_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0159_s_-0.600_sig_2.896_dft_opt E -284.310748528674 + C 1.59737112557707 0.10014024332498 -0.06205553376114 + O 0.32005965092361 0.28319554571165 -0.67692272016485 + C -0.71039722458297 -0.07036475151992 0.08315956732183 + O -0.68472974455666 -0.52495828106296 1.22285618153596 + N -1.96019307419588 0.05444326007688 -0.37886998935499 + H 1.66241887286251 0.67763053119488 0.86265853090125 + H 2.32502524771957 0.45745785968515 -0.79039482061635 + H 1.76635631660951 -0.95566623852884 0.16172528442908 + H -2.35771201294236 0.37543867094782 -1.24319456204480 + H -2.32016605001440 -0.36601437052963 0.62678776075402 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0160_s_-0.600_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0160_s_-0.600_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d904451de1a5190da4e22a7f2d4937b85a4bc305 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0160_s_-0.600_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0160_s_-0.600_sig_2.967_dft_opt E -284.308350964865 + C 1.59342433740082 0.10039163943634 -0.06270341365900 + O 0.31438867408560 0.28146674295227 -0.67382185208740 + C -0.71465160887316 -0.07384876426455 0.09012720582983 + O -0.67832976378903 -0.52868910114395 1.22899806212158 + N -1.96053750768992 0.05717482705841 -0.38156779066986 + H 1.66090470588807 0.67949942688714 0.86088016185246 + H 2.31881760276016 0.45717698062634 -0.79363786035529 + H 1.76411568688235 -0.95493867172321 0.16219101469446 + H -2.34766712464404 0.37937275654600 -1.25032433075099 + H -2.35667508992085 -0.37669345337479 0.64561822412421 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0161_s_-0.600_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0161_s_-0.600_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..787ded0c614c47df64383551cd9952c12663dd5a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0161_s_-0.600_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0161_s_-0.600_sig_3.037_dft_opt E -284.304834979702 + C 1.58936581416049 0.10075261264123 -0.06368570693448 + O 0.30870320361610 0.28104393815072 -0.67064128977773 + C -0.71886533862206 -0.07647987435058 0.09697714933889 + O -0.67216412070656 -0.53170899823791 1.23497755072846 + N -1.96108333171401 0.05976765781782 -0.38365046285091 + H 1.65986108862777 0.68079342306452 0.85917727047537 + H 2.31303793050625 0.45656892208631 -0.79683812826945 + H 1.76078503794420 -0.95430358528574 0.16225805024959 + H -2.33614450346607 0.38242105149238 -1.25778709472340 + H -2.39307740814612 -0.38801883267875 0.66430943166366 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0162_s_-0.600_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0162_s_-0.600_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..713fa9949ac58412658ea7b46ffbbb3b2df1a4ab --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0162_s_-0.600_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0162_s_-0.600_sig_3.108_dft_opt E -284.305406209168 + C 1.57510997983896 0.09950794070183 -0.06954853903854 + O 0.28738497944317 0.40627580443212 -0.60857871520401 + C -0.73648235090220 0.01422126048860 0.14330780698649 + O -0.67317696250915 -0.55846231774215 1.21774619828044 + N -1.99598722236986 0.32138735680432 -0.31438472871543 + H 1.72082992653254 0.61606685150422 0.88168400944111 + H 2.29342003506146 0.45025575433904 -0.81002306743494 + H 1.67852326361343 -0.97676202375848 0.08775404036117 + H -2.22496840155181 0.05363477380521 -1.26548713588695 + H -2.41680402195656 -0.42508877407472 0.60137759491067 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0163_s_-0.600_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0163_s_-0.600_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..655dd08cbd3d8f649361ce5e7f267a0466da46a6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0163_s_-0.600_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0163_s_-0.600_sig_3.179_dft_opt E -284.300560920679 + C 1.57162757926600 0.09873132901799 -0.07097670628909 + O 0.28234544342481 0.40284820573182 -0.60700322846719 + C -0.74013754754248 0.01372973666861 0.15056319914636 + O -0.66820545289463 -0.55391098831402 1.22634269605365 + N -1.99610704127572 0.32844114015833 -0.31698998954050 + H 1.71856617056084 0.61516956516521 0.88015243362875 + H 2.28780312212215 0.45103332413663 -0.81282465652474 + H 1.67799272582208 -0.97737330692566 0.08589919979040 + H -2.21561817108046 0.05038202032702 -1.26782603194501 + H -2.45228752050258 -0.43757437076592 0.61475288374736 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0164_s_-0.600_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0164_s_-0.600_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2ccb3631e893305753f57ed17e08aeb0922894cc --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0164_s_-0.600_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0164_s_-0.600_sig_3.250_dft_opt E -284.295191051422 + C 1.56835488417238 0.09867444205026 -0.07221547200612 + O 0.27745113828881 0.40288058237787 -0.60368342156701 + C -0.74328504874129 0.01264716922531 0.15765863445812 + O -0.66306831780978 -0.55616086766687 1.23149127124963 + N -1.99627595254382 0.33654970827654 -0.31686092584720 + H 1.71637962699933 0.60993062712588 0.88154256048777 + H 2.28225098619533 0.45640357888474 -0.81368973337468 + H 1.67727785223333 -0.97811659534601 0.07845878736335 + H -2.20685741984499 0.05361734308559 -1.26875944411338 + H -2.48750272334929 -0.45429869371331 0.62594343554952 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0165_s_-0.600_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0165_s_-0.600_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..402bc9d367b177a9a9b2ba3da9a545e358baff90 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0165_s_-0.600_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0165_s_-0.600_sig_3.321_dft_opt E -284.289423624095 + C 1.56529841193217 0.09726696768618 -0.07359869178601 + O 0.27319522634749 0.39865750630525 -0.60306420812478 + C -0.74644844548609 0.01273525394067 0.16420085579064 + O -0.65892213743371 -0.55011235028707 1.23973532170959 + N -1.99600882076109 0.34405725418189 -0.31921764430163 + H 1.71333948284663 0.60712901377659 0.88089546808692 + H 2.27735339125953 0.45804172075981 -0.81541540455922 + H 1.67754113195846 -0.97953540903792 0.07502445123368 + H -2.19829860603231 0.05012622063624 -1.27005195975528 + H -2.52303264083107 -0.46540165826163 0.63877800180607 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0166_s_-0.600_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0166_s_-0.600_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0f8e0524eb2d6c1de75a3add3e2118c62c488305 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0166_s_-0.600_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0166_s_-0.600_sig_3.392_dft_opt E -284.277108514647 + C 1.57319222700191 0.10194818620053 -0.06716283446511 + O 0.28582612812003 0.27584522952153 -0.65777707817838 + C -0.73582984680860 -0.08968086996018 0.12618786724031 + O -0.64847785597493 -0.54389524048625 1.25933258956227 + N -1.96065046675981 0.06533755107494 -0.39624972301787 + H 1.65550170053213 0.68604103412804 0.85241849194103 + H 2.28702732710645 0.45643728118983 -0.81083318356331 + H 1.75205778493183 -0.95137304907338 0.16203815619312 + H -2.28905576845782 0.39855618374776 -1.28600579932717 + H -2.57579488229119 -0.43524801724282 0.75238525061512 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0167_s_-0.600_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0167_s_-0.600_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e8e09f56d6677103cd0725d8f0f0622833bfea1d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0167_s_-0.600_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0167_s_-0.600_sig_3.462_dft_opt E -284.277084276399 + C 1.55955881522739 0.09772981675758 -0.07544700519886 + O 0.26464245952862 0.39459427334586 -0.59956135211671 + C -0.75210880337690 0.01122250972532 0.17678074898565 + O -0.65096650760114 -0.54632723380834 1.25211173110629 + N -1.99586496990397 0.35718861725609 -0.32143018091267 + H 1.71157069735675 0.61121973392490 0.87652630289223 + H 2.26741556305322 0.45723825498347 -0.82193929975005 + H 1.67489662055599 -0.97831161876999 0.07662279514023 + H -2.18203928649604 0.04806477027886 -1.27163268580543 + H -2.59309162744392 -0.49749751559374 0.65903323835933 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0168_s_-0.600_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0168_s_-0.600_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6cd2e7774cef77cf639827126ff3e935e54ab5a6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0168_s_-0.600_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0168_s_-0.600_sig_3.533_dft_opt E -284.270660824601 + C 1.55697412868816 0.09826829786316 -0.07627235751173 + O 0.26062480963080 0.39395449741082 -0.59710932850853 + C -0.75457193496246 0.01022756586248 0.18289921411869 + O -0.64733919789976 -0.54714322913888 1.25682224825826 + N -1.99577766324079 0.36422739667799 -0.32110554594978 + H 1.71356984312301 0.61768851322909 0.87178838027028 + H 2.26253711139651 0.45214562640416 -0.82762480267336 + H 1.67133195514148 -0.97691611202337 0.08228135394396 + H -2.17482672513700 0.04996611792625 -1.27142013017553 + H -2.62787081033994 -0.51599397581172 0.66721611122774 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0169_s_-0.600_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0169_s_-0.600_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..76932ff47ac13f817938180fe2fba282af13c986 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0169_s_-0.600_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0169_s_-0.600_sig_3.604_dft_opt E -284.264148768238 + C 1.55441337108973 0.09789190672768 -0.07749962942398 + O 0.25681569899454 0.39056713679833 -0.59644790787949 + C -0.75712499976786 0.01045495046755 0.18894910043205 + O -0.64408885639687 -0.54213545136226 1.26385551041473 + N -1.99547205291381 0.37054430473803 -0.32178660434435 + H 1.71165871000363 0.61746960736723 0.87036326833612 + H 2.25795989103419 0.45312995382846 -0.83013633375924 + H 1.67156284605935 -0.97707777331578 0.08085897110721 + H -2.16760456533030 0.04878714717773 -1.27127407366794 + H -2.66249877007260 -0.53179345312696 0.67677049138489 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0170_s_-0.600_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0170_s_-0.600_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..74c8a00bab443823c52ee83dbf38c4660ab1f76b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0170_s_-0.600_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0170_s_-0.600_sig_3.675_dft_opt E -284.257600400254 + C 1.55211795273851 0.09748962833816 -0.07874252414884 + O 0.25306625895614 0.38932587327808 -0.59454121456235 + C -0.75920634720914 0.01004544861598 0.19495106937926 + O -0.64075688415122 -0.54216241911172 1.26864977302317 + N -1.99526827931648 0.37859166000711 -0.32008938198079 + H 1.71265615094717 0.62027471819962 0.86682970250702 + H 2.25353129667570 0.44982600302966 -0.83473461565701 + H 1.66898819187271 -0.97699812400548 0.08296370311987 + H -2.16128898788461 0.05357542554802 -1.26993632626243 + H -2.69676977972877 -0.55055682759943 0.68414413428208 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0171_s_-0.600_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0171_s_-0.600_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eaca1c66b280f9447ff1ca01fe480ab816482ef2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0171_s_-0.600_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0171_s_-0.600_sig_3.746_dft_opt E -284.251053368230 + C 1.55008201520791 0.09732233043590 -0.07985249751009 + O 0.24972295646236 0.38779815718067 -0.59303251775821 + C -0.76109834029461 0.00928701863568 0.20028599323173 + O -0.63775882736987 -0.54177449074478 1.27314705391929 + N -1.99492645701907 0.38588283121916 -0.31853223455127 + H 1.71423293450181 0.62492399241941 0.86246815613963 + H 2.24930500784630 0.44503583171311 -0.83998600133391 + H 1.66629822682559 -0.97635178569931 0.08756096285098 + H -2.15573585378982 0.05761147971991 -1.26857976570343 + H -2.73127513727059 -0.56868715607974 0.69174178281529 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0172_s_-0.600_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0172_s_-0.600_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7f1916c2e8c402360df4d7e7b2e129661bfdd8b7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0172_s_-0.600_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0172_s_-0.600_sig_3.817_dft_opt E -284.244537013452 + C 1.54783722639823 0.09694625665389 -0.08108041163035 + O 0.24611920888602 0.38545994022793 -0.59174114638592 + C -0.76314965639845 0.00951768197205 0.20635210618275 + O -0.63506468098945 -0.53996982925530 1.27869056894824 + N -1.99466422767733 0.39317369134158 -0.31658860280844 + H 1.71577363088233 0.63013434251932 0.85744325447732 + H 2.24488988238018 0.43960782143559 -0.84552673431558 + H 1.66391265672550 -0.97579582556097 0.09220451061474 + H -2.14980836726416 0.06227846413423 -1.26697516007652 + H -2.76511677374287 -0.58857794786832 0.69795695839377 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0173_s_-0.600_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0173_s_-0.600_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..182df008f9c0865dce2ebe8fafbda0938bd55391 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0173_s_-0.600_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0173_s_-0.600_sig_3.887_dft_opt E -284.238081870136 + C 1.54579660514930 0.09645717804991 -0.08238346673011 + O 0.24282694029337 0.38240398172371 -0.59103723476996 + C -0.76499717014183 0.00964615515476 0.21195116768666 + O -0.63252215264595 -0.53725546847552 1.28427750531841 + N -1.99425846504630 0.40031785101256 -0.31441252123580 + H 1.71671156195529 0.63493856611512 0.85259363367494 + H 2.24086400827929 0.43474811375445 -0.85061413260075 + H 1.66231184879954 -0.97533773888012 0.09630936765035 + H -2.14501880172674 0.06672952030053 -1.26488759221015 + H -2.79885347981595 -0.60806085115541 0.70426964901640 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0174_s_-0.600_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0174_s_-0.600_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..22b74b1da732dc3786e1c97babaf291da7f1b558 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0174_s_-0.600_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0174_s_-0.600_sig_3.958_dft_opt E -284.231708710216 + C 1.54374515023765 0.09556870900071 -0.08392075570721 + O 0.23966136229991 0.37835566650365 -0.59124437944449 + C -0.76689366920679 0.01068495804084 0.21733211277083 + O -0.63014449126513 -0.53190899840756 1.29050340899808 + N -1.99415640537065 0.40757822812637 -0.31261427862644 + H 1.71616540455142 0.63768509029830 0.84868423563974 + H 2.23701391220599 0.43142875038730 -0.85485019745780 + H 1.66153608371064 -0.97547049332759 0.09855120793514 + H -2.13922843329180 0.06862080447584 -1.26251611436535 + H -2.83247571857125 -0.62606313139786 0.71130318635749 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0175_s_-0.600_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0175_s_-0.600_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cf3d335fd72d96402965f59bdcc76a6f36a987fc --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0175_s_-0.600_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0175_s_-0.600_sig_4.029_dft_opt E -284.225431593549 + C 1.54180748862195 0.09483236897071 -0.08530438348279 + O 0.23639495887447 0.37706818146958 -0.58964098848947 + C -0.76845853134589 0.01115247895281 0.22301798018766 + O -0.62767997213930 -0.53088267510399 1.29529936606079 + N -1.99407634164430 0.41522935763500 -0.30823644035256 + H 1.71978037655034 0.64494761972541 0.84162111427684 + H 2.23268981536317 0.42178440399110 -0.86214705995259 + H 1.65690999634793 -0.97478641526731 0.10669942113208 + H -2.13439506721797 0.07879051118863 -1.26003320257853 + H -2.86517530681039 -0.64969055446195 0.71495865609858 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0176_s_-0.600_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0176_s_-0.600_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..964d62567e8617b124a87a445f781f3692146451 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0176_s_-0.600_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0176_s_-0.600_sig_4.100_dft_opt E -284.219262008761 + C 1.54010453404281 0.09329296898044 -0.08670930955566 + O 0.23361086042919 0.37167532804883 -0.59037701411119 + C -0.76994338926036 0.01216117826873 0.22820247086367 + O -0.62572819440059 -0.52550212192579 1.30150985002584 + N -1.99349699014108 0.42284109662347 -0.30512846399946 + H 1.71956556755187 0.64892309025581 0.83664048968246 + H 2.22923464321056 0.41626227854003 -0.86678592416814 + H 1.65629926645910 -0.97516335329621 0.11098360974570 + H -2.13098077091299 0.08549244899489 -1.25728496847354 + H -2.89809746527851 -0.66950382609019 0.72004498089032 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0177_s_-0.480_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0177_s_-0.480_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..971fe7c5b3b869f2690a3d7ace19db56a63ce810 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0177_s_-0.480_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0177_s_-0.480_sig_2.400_dft_opt E -284.269817181057 + C 1.63639097653286 0.10017646122493 -0.05574228572584 + O 0.37749317511954 0.30371589709011 -0.71230522181391 + C -0.66830080087570 -0.03735272780807 0.00873894955349 + O -0.73722721880384 -0.50192933306399 1.15145054849143 + N -1.94915409551436 0.04670793207086 -0.35057261133751 + H 1.67612000508292 0.67742797114032 0.86998539061831 + H 2.39041331986878 0.44662244361443 -0.76127919303136 + H 1.77644693136865 -0.95872658865777 0.17060810696778 + H -2.44356876857129 0.34290908025473 -1.17180729700429 + H -2.02517811680756 -0.31760237376553 0.53435581558190 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0178_s_-0.480_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0178_s_-0.480_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b44e324263bc2b8f76703b258526c08139e1bbe1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0178_s_-0.480_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0178_s_-0.480_sig_2.471_dft_opt E -284.285549573347 + C 1.62159464727253 0.09527852533891 -0.06097994438722 + O 0.35579028386438 0.41788341027849 -0.65350377123544 + C -0.68776409075394 0.04316673730168 0.05184092659396 + O -0.73817746619303 -0.53305555159687 1.13586685882152 + N -1.98502945082657 0.26624698889473 -0.29044024384958 + H 1.72499436336544 0.60027795981025 0.90126631446952 + H 2.37098836171195 0.45067728849042 -0.76685569273569 + H 1.70708847404063 -0.98366586070452 0.08463339114522 + H -2.33553926049027 0.02886852691210 -1.20845020960076 + H -2.06060557049113 -0.30062010312521 0.52430161857847 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0179_s_-0.480_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0179_s_-0.480_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9ee6c20999c0b0cad8f27ca9beab290b71dba316 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0179_s_-0.480_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0179_s_-0.480_sig_2.542_dft_opt E -284.294412735306 + C 1.61471163027671 0.09592291701843 -0.06197033185357 + O 0.34577506973928 0.41724259822481 -0.64649180046744 + C -0.69545020174012 0.03987588336323 0.06430693178202 + O -0.72823728921731 -0.53604447791869 1.14890023860099 + N -1.98801119916373 0.27209736651391 -0.29417420163391 + H 1.72369043891301 0.59959636489893 0.90043510450738 + H 2.35985715823809 0.45322864659390 -0.77150482448726 + H 1.70342731095510 -0.98306615623285 0.08206159678369 + H -2.32230251425817 0.02904001219559 -1.21717864151266 + H -2.09548031124287 -0.31810792825726 0.54411302248076 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0180_s_-0.480_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0180_s_-0.480_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..16b86fa006454e898e105b3b0d8356e3df0c7d1b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0180_s_-0.480_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0180_s_-0.480_sig_2.612_dft_opt E -284.300199202958 + C 1.60858323619180 0.09615351646530 -0.06273403225267 + O 0.33690113584420 0.41585572214902 -0.64053494257446 + C -0.70225757147828 0.03686263388270 0.07549680919590 + O -0.71909430284741 -0.53790515999558 1.16070851172397 + N -1.99022112066946 0.27839100040339 -0.29829018541649 + H 1.72196787370627 0.59849463770427 0.89991604516424 + H 2.34987709857723 0.45565826874253 -0.77530476172799 + H 1.70061653736542 -0.98285876382905 0.07963978997029 + H -2.30986855600249 0.02892490439066 -1.22521220273905 + H -2.13059032218728 -0.33393791881323 0.56324266525625 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0181_s_-0.480_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0181_s_-0.480_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..576c0e211916b483938cc67901e1ca3df5942c5f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0181_s_-0.480_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0181_s_-0.480_sig_2.683_dft_opt E -284.299779311286 + C 1.61131661532489 0.09975049939338 -0.05878715372058 + O 0.34122245247820 0.29101979732316 -0.69040778038253 + C -0.69660216188728 -0.05658535648102 0.05169540116451 + O -0.70121935608506 -0.51661488395946 1.19792396647820 + N -1.95906788836973 0.05202275870710 -0.36661215231455 + H 1.66607406628945 0.67751889429971 0.86619941978369 + H 2.35003240714888 0.45237248640649 -0.77790269645467 + H 1.76836193757590 -0.95739140119670 0.16629232019216 + H -2.39387142818849 0.36300811484684 -1.21660362887510 + H -2.17010942288677 -0.36282606063949 0.63190243022889 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0182_s_-0.480_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0182_s_-0.480_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ef3d0342a56d905fef9ce7732894fcb153408528 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0182_s_-0.480_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0182_s_-0.480_sig_2.754_dft_opt E -284.300799386678 + C 1.60613726454654 0.09966371826158 -0.05952498905830 + O 0.33381681213927 0.28812076215588 -0.68625404860798 + C -0.70226490693040 -0.06071596044704 0.06052499374889 + O -0.69358455803678 -0.51922356036229 1.20694801407084 + N -1.96051667890528 0.05214484992500 -0.37061408283620 + H 1.66387224452630 0.67723763659373 0.86544256719295 + H 2.34130880896557 0.45416071241389 -0.78148251481448 + H 1.76736878509473 -0.95704789671624 0.16487797040924 + H -2.38119684774189 0.36787252725407 -1.22620747438210 + H -2.20649894915806 -0.37253202367857 0.65510555647714 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0183_s_-0.480_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0183_s_-0.480_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4272f102df30068238e5c11003065f5d4aeb8800 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0183_s_-0.480_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0183_s_-0.480_sig_2.825_dft_opt E -284.300127132597 + C 1.60160428279725 0.09965941148090 -0.06030128664558 + O 0.32711483442306 0.28624511215507 -0.68200744166994 + C -0.70742259486823 -0.06402760472010 0.06901571484427 + O -0.68658063317547 -0.52163721656441 1.21513197778363 + N -1.96133313464082 0.05299242354725 -0.37448894921967 + H 1.66241454678726 0.67677728395057 0.86480965339442 + H 2.33358223716057 0.45557951229461 -0.78487852637945 + H 1.76590048480625 -0.95679910648269 0.16337298775621 + H -2.37006376218119 0.37125311553648 -1.23518564387021 + H -2.24284251660868 -0.38235417049768 0.67716786640631 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0184_s_-0.480_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0184_s_-0.480_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eb860175b0ebf4c9112088f1181f3e21e926fdd7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0184_s_-0.480_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0184_s_-0.480_sig_2.896_dft_opt E -284.298075196121 + C 1.59742951366856 0.09977056428992 -0.06097472224380 + O 0.32099819474444 0.28417851648114 -0.67812977296396 + C -0.71215212924381 -0.06760652062750 0.07689079807527 + O -0.68019633780812 -0.52469856832479 1.22236670395732 + N -1.96180241340667 0.05438590852195 -0.37806063740323 + H 1.66120595414109 0.67753443235286 0.86359370299152 + H 2.32647334708296 0.45626022216579 -0.78832961494541 + H 1.76453168988363 -0.95626571351810 0.16288114435339 + H -2.35963528500851 0.37524911019456 -1.24306743236656 + H -2.27923849365358 -0.39263380143582 0.69826198504546 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0185_s_-0.480_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0185_s_-0.480_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..394512e67e39b26b652a4b64e3b3f345f673b49f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0185_s_-0.480_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0185_s_-0.480_sig_2.967_dft_opt E -284.294913586334 + C 1.59338322580306 0.10005075195162 -0.06173382053802 + O 0.31516609405688 0.28209211285813 -0.67477797959430 + C -0.71655266387563 -0.07152638745103 0.08419731938443 + O -0.67415875745695 -0.52823579634381 1.22888723725699 + N -1.96219059327364 0.05627705792221 -0.38088899808325 + H 1.65979783137029 0.67946190499230 0.86169427193940 + H 2.31991747049529 0.45614473262028 -0.79188561054496 + H 1.76262175341243 -0.95544237019004 0.16333096961408 + H -2.34846139782910 0.38001790335569 -1.25023808290556 + H -2.31556496340265 -0.40379081931536 0.71881181627119 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0186_s_-0.480_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0186_s_-0.480_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..841ea526fb331e57f1373f5e80450b81118138bd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0186_s_-0.480_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0186_s_-0.480_sig_3.037_dft_opt E -284.290864760510 + C 1.58943297557091 0.10032965373237 -0.06265947393067 + O 0.30956205749710 0.28125223523515 -0.67159431273168 + C -0.72070156567641 -0.07436419150850 0.09115019033953 + O -0.66811017013041 -0.53081818289315 1.23499534423470 + N -1.96258985333121 0.05801744485160 -0.38338806230036 + H 1.65860139298437 0.68036204168289 0.86026012220717 + H 2.31407973826137 0.45604356159557 -0.79492006205464 + H 1.75989172861012 -0.95489541523022 0.16305415855996 + H -2.33736997023046 0.38325430079005 -1.25743996975139 + H -2.35155026395537 -0.41493144795575 0.73921191412738 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0187_s_-0.480_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0187_s_-0.480_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..95358d938c4b46d88f2046ee9710915372bc5f74 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0187_s_-0.480_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0187_s_-0.480_sig_3.108_dft_opt E -284.286111381498 + C 1.58565943770449 0.10051150998190 -0.06355817166171 + O 0.30434671568134 0.28146933193201 -0.66843144782650 + C -0.72459752749790 -0.07606997211174 0.09777569369112 + O -0.66214431404010 -0.53251390150417 1.24064116779419 + N -1.96293072545090 0.05993498185476 -0.38576158245827 + H 1.65790596446560 0.68016625239619 0.85944655532424 + H 2.30877804944658 0.45609072095298 -0.79744846217678 + H 1.75690770990569 -0.95468541803950 0.16205344187460 + H -2.32734963845705 0.38469735294102 -1.26459515718639 + H -2.38722480695775 -0.42587051430345 0.75922819142551 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0188_s_-0.480_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0188_s_-0.480_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..40b488043cbe15e7fff3caf3827d26c7338417c7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0188_s_-0.480_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0188_s_-0.480_sig_3.179_dft_opt E -284.286151649647 + C 1.57347205764368 0.09808898218545 -0.06917025659679 + O 0.28566102368243 0.40784823564756 -0.60632230588282 + C -0.73991946081975 0.01894449546650 0.14466901548758 + O -0.66543966662926 -0.55439106856197 1.22182151235487 + N -1.99655098002563 0.33752067856473 -0.31725098504689 + H 1.71877714204560 0.60866728142074 0.88527567348746 + H 2.29158535131292 0.45358194979725 -0.80759668272794 + H 1.67682457823180 -0.97923170670180 0.08112455135542 + H -2.22366552332212 0.03533923013373 -1.25957923372932 + H -2.41257571261966 -0.46291389225219 0.68654336429844 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0189_s_-0.480_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0189_s_-0.480_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e1e540ac359b2bd2c1d86aa1685ef9d99930d00e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0189_s_-0.480_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0189_s_-0.480_sig_3.250_dft_opt E -284.275043370338 + C 1.57912416815673 0.10095667096976 -0.06477161346615 + O 0.29501256075897 0.27785543767635 -0.66339276565417 + C -0.73154351882796 -0.08256322024043 0.10996231657476 + O -0.65245373589687 -0.53799846162130 1.25045152409595 + N -1.96265600513964 0.06145960188591 -0.39125743428737 + H 1.65555221309695 0.68311878571896 0.85640343387294 + H 2.29767177500817 0.45623600491462 -0.80341046051589 + H 1.75437713417421 -0.95325046383468 0.16267831321573 + H -2.30808344904905 0.39308317746798 -1.27549644284176 + H -2.45938751248149 -0.44550496723715 0.79805740180597 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0190_s_-0.480_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0190_s_-0.480_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1d1ec2148760b8c2e98bd28e8c5243c5376cedea --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0190_s_-0.480_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0190_s_-0.480_sig_3.321_dft_opt E -284.268962962189 + C 1.57612667446916 0.10121108043918 -0.06542307964420 + O 0.29073155954403 0.27683212293777 -0.66095025485834 + C -0.73467694412529 -0.08519915591761 0.11565774272327 + O -0.64808654616648 -0.54052168439074 1.25484477852853 + N -1.96244566273696 0.06284228800155 -0.39344033163134 + H 1.65483212103080 0.68438193381534 0.85497027579961 + H 2.29276201629717 0.45605719334675 -0.80618503591069 + H 1.75275398240671 -0.95262093830814 0.16285884785792 + H -2.29899384466127 0.39609340974080 -1.28065958105146 + H -2.49539012235788 -0.45555480406490 0.81685641988669 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0191_s_-0.480_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0191_s_-0.480_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..258f3c0a367da627466e0ee13a7e92e41bee20d2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0191_s_-0.480_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0191_s_-0.480_sig_3.392_dft_opt E -284.262635700951 + C 1.57328147845100 0.10144217031513 -0.06608889722538 + O 0.28668288953056 0.27591477662166 -0.65860784864169 + C -0.73764742376617 -0.08764946006579 0.12117595798967 + O -0.64410256326818 -0.54280489019143 1.25905048526528 + N -1.96214771068097 0.06434691155758 -0.39541776633133 + H 1.65421706494180 0.68542728609929 0.85364436245653 + H 2.28808108540316 0.45600502982777 -0.80882065835369 + H 1.75129875785845 -0.95206447968770 0.16279144355353 + H -2.29014730514624 0.39863840586707 -1.28560502781394 + H -2.53140814112339 -0.46542560594358 0.83532771740102 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0192_s_-0.480_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0192_s_-0.480_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..092821979c3e9f80a23de84f74688bf6c9118f34 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0192_s_-0.480_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0192_s_-0.480_sig_3.462_dft_opt E -284.262912268449 + C 1.56205665374252 0.09749054140723 -0.07338291551779 + O 0.26859564552538 0.40161707080964 -0.59762327839020 + C -0.75120950947917 0.01601484900913 0.17132889606884 + O -0.64885403669722 -0.54891091952777 1.24620953921734 + N -1.99553385398246 0.36641243440956 -0.32288249757184 + H 1.71630810705107 0.61030909192059 0.87856784350058 + H 2.27176363724427 0.45350550400841 -0.81977843696255 + H 1.67102671900951 -0.97917996091183 0.07861254925300 + H -2.19208027489071 0.02918104474084 -1.26204523949788 + H -2.55302724082319 -0.52215566656578 0.73705827560051 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0193_s_-0.480_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0193_s_-0.480_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3a752389b4a2d1854ea4f4673435e5d7b6c54f30 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0193_s_-0.480_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0193_s_-0.480_sig_3.533_dft_opt E -284.256689986833 + C 1.55936650648351 0.09886244333473 -0.07443961458992 + O 0.26433990373117 0.39923683860741 -0.59659051908473 + C -0.75379163535086 0.01541336430525 0.17756935467954 + O -0.64501679918637 -0.54475227873696 1.25314755816075 + N -1.99555247947170 0.37062193204115 -0.32478969005323 + H 1.71602332645092 0.61675550804899 0.87438928320451 + H 2.26674662340323 0.45155943107189 -0.82463638273811 + H 1.66978978909898 -0.97691148119256 0.08286086056680 + H -2.18418247985801 0.02300949691858 -1.26222268128793 + H -2.58733799280087 -0.53891932169848 0.74909844274231 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0194_s_-0.480_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0194_s_-0.480_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fbf1964037e7a50cfec9567e7d87893c51d354ca --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0194_s_-0.480_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0194_s_-0.480_sig_3.604_dft_opt E -284.250420160144 + C 1.55713817812658 0.09860970567304 -0.07498798671017 + O 0.26075954737425 0.39987883507533 -0.59283037386910 + C -0.75608298191222 0.01387396367790 0.18384540522486 + O -0.64184151867919 -0.55095787691653 1.25537659578008 + N -1.99501302927296 0.38040721424770 -0.32184017766425 + H 1.72110925913317 0.62395409667916 0.86857903691524 + H 2.26188721817634 0.44257946989764 -0.83174512112851 + H 1.66431919245719 -0.97615830119159 0.09091074624601 + H -2.17823007831182 0.03364909920063 -1.26108846320346 + H -2.62195866899134 -0.56024314034328 0.75622309430931 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0195_s_-0.480_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0195_s_-0.480_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dbdc0bc8071a9da8738b2059e8e327703181d5ba --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0195_s_-0.480_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0195_s_-0.480_sig_3.675_dft_opt E -284.244137812607 + C 1.55484213465387 0.09886401249074 -0.07667192317382 + O 0.25701918745549 0.39870274152143 -0.59171348541281 + C -0.75790920902653 0.01374378002096 0.18974546950652 + O -0.63817717040196 -0.54727089881616 1.26151369950681 + N -1.99467502768374 0.38605103263290 -0.32211480652539 + H 1.71816250801216 0.62008211716327 0.86927063503631 + H 2.25776200209327 0.44825225542724 -0.83261416628901 + H 1.66523808035826 -0.97641397255592 0.08405178316530 + H -2.17190699971459 0.03048961402977 -1.25958020789545 + H -2.65607170834623 -0.57603139491423 0.76827873638154 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0196_s_-0.480_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0196_s_-0.480_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..60b007032c51d5917096e8594c3206b0a49b8d03 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0196_s_-0.480_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0196_s_-0.480_sig_3.746_dft_opt E -284.237872772285 + C 1.55273575132721 0.09776324840313 -0.07783461935792 + O 0.25393346247752 0.39551742847844 -0.59097225464869 + C -0.75982879339506 0.01398783295164 0.19567017921604 + O -0.63578289667669 -0.54434527950694 1.26717620498560 + N -1.99390255511289 0.39355582579819 -0.32157710310647 + H 1.71793810887825 0.62096825129643 0.86669558704991 + H 2.25419735986631 0.44617300252155 -0.83565478405280 + H 1.66467317928909 -0.97715891695072 0.08433897371865 + H -2.16643861668480 0.03284774763385 -1.25833551316227 + H -2.69080336806894 -0.59189892632557 0.77825242145795 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0197_s_-0.480_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0197_s_-0.480_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4fcfed552b369efb070377620d2cf59d7009e920 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0197_s_-0.480_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0197_s_-0.480_sig_3.817_dft_opt E -284.231656729750 + C 1.55088523820126 0.09741322697515 -0.07907665986561 + O 0.25083836980176 0.39292547397093 -0.59025893267410 + C -0.76148060346778 0.01391241541960 0.20109197559704 + O -0.63308672293027 -0.54173084695865 1.27252902720299 + N -1.99331518674818 0.39986120661472 -0.32067926455752 + H 1.71836608728456 0.62428725357961 0.86302859253744 + H 2.25037722707350 0.44297498009087 -0.84001382364986 + H 1.66335285242762 -0.97683698888972 0.08716568023286 + H -2.16154872113783 0.03483548988804 -1.25689560661690 + H -2.72503729680463 -0.60919646979056 0.78824880429366 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0198_s_-0.480_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0198_s_-0.480_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3b241c0d96807ddc1299a25044371ed616055b68 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0198_s_-0.480_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0198_s_-0.480_sig_3.887_dft_opt E -284.225508793244 + C 1.54911719636996 0.09655992504661 -0.08042564019048 + O 0.24791087249372 0.39019912911418 -0.58980195800068 + C -0.76311241314293 0.01458352811445 0.20640138418192 + O -0.63051491041971 -0.53785314471707 1.27805965417706 + N -1.99279373179905 0.40684963281329 -0.31959170842635 + H 1.71899317801035 0.62740661321663 0.85903774323077 + H 2.24663459576095 0.43857917653047 -0.84473935645597 + H 1.66144326959403 -0.97694550600157 0.09065253818526 + H -2.15651650305343 0.03657170209741 -1.25491228097045 + H -2.75892670621387 -0.62638193191439 0.79765347526892 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0199_s_-0.480_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0199_s_-0.480_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..77ec5b7823032bd619e9db78141a55fa6ac4fbb4 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0199_s_-0.480_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0199_s_-0.480_sig_3.958_dft_opt E -284.219449051084 + C 1.54743543466349 0.09589234638503 -0.08183214701041 + O 0.24504364088238 0.38824193039436 -0.58891878873470 + C -0.76454286339006 0.01529714031535 0.21184679575653 + O -0.62827319603726 -0.53474928423592 1.28334385495693 + N -1.99234302347177 0.41355421132823 -0.31758960230600 + H 1.72144157071095 0.63314829234184 0.85327038865871 + H 2.24283358472497 0.43118210992327 -0.85102514283373 + H 1.65821438209148 -0.97648026209525 0.09708739901464 + H -2.15180413016145 0.04028047892386 -1.25280784459446 + H -2.79265281761272 -0.64559350378076 0.80598104019250 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0200_s_-0.480_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0200_s_-0.480_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d29dcc347058e8ba50c615be8fa99f6d97374f95 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0200_s_-0.480_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0200_s_-0.480_sig_4.029_dft_opt E -284.213483671794 + C 1.54557185766845 0.09460007810020 -0.08407031569977 + O 0.24176070695282 0.38350684651720 -0.58944012964876 + C -0.76589264820210 0.01583154336319 0.21765392364002 + O -0.62572585937209 -0.53009611944630 1.28979768774474 + N -1.99177400576881 0.42062406358242 -0.31409122551268 + H 1.72023862957908 0.63338792748140 0.84999945578188 + H 2.23907067257691 0.43046537309938 -0.85476273470004 + H 1.65914932230060 -0.97742477684960 0.09523577474890 + H -2.14798934805132 0.04584476697087 -1.24951414017596 + H -2.82572317848354 -0.66468706811876 0.81541069562168 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0201_s_-0.480_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0201_s_-0.480_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..34fcbb2d18e40c41eed6e021afb93967ba2bd578 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0201_s_-0.480_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0201_s_-0.480_sig_4.100_dft_opt E -284.207620122157 + C 1.54394143880712 0.09439205937285 -0.08500693675824 + O 0.23911795820705 0.37754033526194 -0.59054383858311 + C -0.76730480222258 0.01578848509715 0.22226971403273 + O -0.62403874511609 -0.52508266428796 1.29560232438433 + N -1.99113288836274 0.42655479630410 -0.31285686579221 + H 1.71578402945978 0.63216900986382 0.85016659493084 + H 2.23629881074677 0.43461332512260 -0.85482373676114 + H 1.66284801875243 -0.97744642101576 0.09239254906562 + H -2.14406747677858 0.04807930845387 -1.24760461191174 + H -2.85922649719315 -0.68320710057260 0.82333952969294 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0202_s_-0.360_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0202_s_-0.360_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4f88cf14e513de12b68bb202ea0771531f1fe5ff --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0202_s_-0.360_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0202_s_-0.360_sig_2.400_dft_opt E -284.268831355625 + C 1.63360374574282 0.10021816709079 -0.05610059264985 + O 0.37490700746199 0.30220280565353 -0.71448501713643 + C -0.67288721247836 -0.03659065045146 0.00201515789977 + O -0.73207268886462 -0.50287716792485 1.15523058140861 + N -1.95273728827461 0.04243570098589 -0.34755923996791 + H 1.67160310606136 0.67868199568214 0.86887906550849 + H 2.38771184425197 0.44679598683858 -0.76147740747258 + H 1.77409866782184 -0.95842442601406 0.17089751301867 + H -2.43005546050101 0.34965204166571 -1.17649015871825 + H -1.98381880772138 -0.33970254262626 0.59764142790946 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0203_s_-0.360_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0203_s_-0.360_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8ad03cf9cdf62e9de827a5ab53717b3adc83be30 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0203_s_-0.360_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0203_s_-0.360_sig_2.471_dft_opt E -284.278294688788 + C 1.62645904855418 0.10017099149418 -0.05640390235889 + O 0.36477421506304 0.29947591033039 -0.70784391286832 + C -0.68100856264953 -0.04171412787387 0.01396696605639 + O -0.72177670890322 -0.50863895623570 1.16754241560389 + N -1.95612598600101 0.04481987337196 -0.35168565436768 + H 1.66955145292713 0.67993092575824 0.86765214157722 + H 2.37672072998781 0.44677033704584 -0.76604979032261 + H 1.77062503430496 -0.95788513306645 0.17148338614587 + H -2.41914759616002 0.35472968622946 -1.18781036626812 + H -2.01930658472335 -0.35289109025404 0.62388522980225 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0204_s_-0.360_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0204_s_-0.360_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0bd3cc1ea7f1d30be69a2be4555576ac812436d0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0204_s_-0.360_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0204_s_-0.360_sig_2.542_dft_opt E -284.284620283530 + C 1.62011876853933 0.10020337359848 -0.05697954978621 + O 0.35549152349374 0.29686208465424 -0.70171689593732 + C -0.68834088151515 -0.04654260367821 0.02517209057744 + O -0.71237638003600 -0.51348577368813 1.17891255518500 + N -1.95873409370987 0.04695248230110 -0.35586165604235 + H 1.66781377205590 0.68087428347495 0.86638640136091 + H 2.36657260499768 0.44710155387705 -0.77061134609751 + H 1.76777097880264 -0.95731231712187 0.17162639185095 + H -2.40728259688695 0.35979626523462 -1.19889303655434 + H -2.05498852144134 -0.36563183515224 0.64933812874342 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0205_s_-0.360_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0205_s_-0.360_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4687260b68528b53576fe307f82142bcfaeb764a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0205_s_-0.360_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0205_s_-0.360_sig_2.612_dft_opt E -284.288363672835 + C 1.61435915665191 0.10014528437209 -0.05769818527095 + O 0.34700638093077 0.29427316374834 -0.69616269880339 + C -0.69501976951561 -0.05092077324608 0.03564752777536 + O -0.70370819362437 -0.51689684677298 1.18960435680853 + N -1.96080288820239 0.04865637183798 -0.36003619919015 + H 1.66602865970097 0.68093715096487 0.86547288429844 + H 2.35715849113540 0.44816099174877 -0.77471243621612 + H 1.76568759284180 -0.95698031385328 0.17074393835671 + H -2.39520450772391 0.36423672036689 -1.20958238934256 + H -2.09078991249457 -0.37759552476661 0.67430017818412 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0206_s_-0.360_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0206_s_-0.360_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eeb765f0102bc419a9965574150f7adc8c3fa462 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0206_s_-0.360_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0206_s_-0.360_sig_2.683_dft_opt E -284.289988642405 + C 1.60886862406142 0.09974850767395 -0.05842112550754 + O 0.33920015795952 0.29136186323797 -0.69152217808704 + C -0.70114894426193 -0.05469789894441 0.04528244899597 + O -0.69541416635724 -0.51804691660858 1.19976151874791 + N -1.96267182203784 0.04916610026287 -0.36424818696813 + H 1.66348887104194 0.67896638834131 0.86561246324694 + H 2.34799358859640 0.45090712291439 -0.77784862228244 + H 1.76494465835963 -0.95722478765108 0.16788296430800 + H -2.38277470261646 0.36758815421779 -1.22010645890231 + H -2.12660370704545 -0.38770247564421 0.69958527224865 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0207_s_-0.360_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0207_s_-0.360_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8bd64eb73e5c05d6d8d9af658b770e8aa1792b08 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0207_s_-0.360_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0207_s_-0.360_sig_2.754_dft_opt E -284.289888066454 + C 1.60408630250748 0.09958605556103 -0.05900190524221 + O 0.33221214743351 0.28880268940132 -0.68712225056521 + C -0.70661383544910 -0.05842711791688 0.05419735131640 + O -0.68782965272669 -0.52063704785043 1.20828430278295 + N -1.96380040626795 0.05019530552347 -0.36839986310467 + H 1.66165229910522 0.67830206060531 0.86520958335700 + H 2.33979874206964 0.45271395398823 -0.78106869049488 + H 1.76404540837468 -0.95707955989714 0.16628270105774 + H -2.37202008705303 0.37101375646798 -1.22932459681624 + H -2.16251009789378 -0.39765304928287 0.72382484330912 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0208_s_-0.360_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0208_s_-0.360_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..af4b6292d8bad5e5af4afcb3f84ef46aacd9bceb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0208_s_-0.360_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0208_s_-0.360_sig_2.825_dft_opt E -284.288376691901 + C 1.59954530591138 0.09984047854926 -0.05986448610802 + O 0.32553050383268 0.28639467357215 -0.68321819090238 + C -0.71173308539522 -0.06291628926465 0.06224644569527 + O -0.68054812368663 -0.52386555372171 1.21614465256013 + N -1.96454285358072 0.05132517850925 -0.37206808644674 + H 1.65964339768683 0.67995293625957 0.86342375044614 + H 2.33282229780444 0.45269815914641 -0.78459943825542 + H 1.76151601637629 -0.95632085416419 0.16672641406988 + H -2.36059627446241 0.37667042567709 -1.23710165845584 + H -2.19804526728662 -0.40964985196318 0.74687556589698 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0209_s_-0.360_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0209_s_-0.360_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ba3f61ba6860c161ee638f36953981797818cb5b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0209_s_-0.360_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0209_s_-0.360_sig_2.896_dft_opt E -284.285725346313 + C 1.59513584438867 0.09976074832119 -0.06058936354740 + O 0.31929793743862 0.28463232992185 -0.67928710907368 + C -0.71661249676486 -0.06594105472229 0.07030089959406 + O -0.67383646581210 -0.52561541454086 1.22352838694206 + N -1.96538347814804 0.05242295165650 -0.37552040058936 + H 1.65820051287517 0.67919944443621 0.86298825473877 + H 2.32542868928855 0.45422818975591 -0.78765651695464 + H 1.76031108104991 -0.95620603300107 0.16496220869307 + H -2.34915047161736 0.37946123397419 -1.24563440845172 + H -2.23375493659857 -0.41999538760164 0.77008439464885 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0210_s_-0.360_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0210_s_-0.360_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d14c3ebaacd00583049affadd1f85e55b835f380 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0210_s_-0.360_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0210_s_-0.360_sig_2.967_dft_opt E -284.282149299566 + C 1.59123980074986 0.09978371544980 -0.06116937716767 + O 0.31360983391986 0.28302738655056 -0.67542540016294 + C -0.72105100041015 -0.06881910088924 0.07803745228231 + O -0.66784999148723 -0.52821518573609 1.23003377707619 + N -1.96573018964941 0.05355552896003 -0.37898452984057 + H 1.65731013763332 0.67919806965323 0.86226371654799 + H 2.31847228389735 0.45528545395259 -0.79088955397858 + H 1.75921600143886 -0.95590473778591 0.16387086328781 + H -2.33881717086856 0.38230448420587 -1.25330128693313 + H -2.26960987032390 -0.43006452376084 0.79253011388858 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0211_s_-0.360_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0211_s_-0.360_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b1a1d6f92fbcf6b8221212c04e8f40102043bc27 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0211_s_-0.360_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0211_s_-0.360_sig_3.037_dft_opt E -284.277829961130 + C 1.58763677682438 0.09987924973040 -0.06187050171552 + O 0.30836381938555 0.28158536501484 -0.67204025168886 + C -0.72508349028961 -0.07173010178102 0.08514943269295 + O -0.66222089035440 -0.53025176562744 1.23616497470825 + N -1.96579300312132 0.05478721828644 -0.38221875215742 + H 1.65632908138626 0.67939033492434 0.86137615773954 + H 2.31250135710031 0.45600329669190 -0.79373095945476 + H 1.75784599897100 -0.95555165610107 0.16300795991059 + H -2.32938575843515 0.38520210007865 -1.26003211467897 + H -2.30530052876700 -0.44063132271703 0.81425384334421 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0212_s_-0.360_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0212_s_-0.360_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4a43ecf4842da378139ed1939c65d7c493ed456e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0212_s_-0.360_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0212_s_-0.360_sig_3.108_dft_opt E -284.272928438286 + C 1.58407248907866 0.10020903511310 -0.06256363225821 + O 0.30331067800434 0.28006337474440 -0.66973354228589 + C -0.72872730039686 -0.07536328984177 0.09126880612396 + O -0.65615701641075 -0.53327025617820 1.24115101733551 + N -1.96600233873164 0.05672675125163 -0.38451735341755 + H 1.65458417980680 0.68162285433161 0.85940457167058 + H 2.30744558937879 0.45522108964810 -0.79648272908102 + H 1.75520493026842 -0.95472009977781 0.16407293982737 + H -2.31948602139402 0.38965068943219 -1.26567212179129 + H -2.34031520990374 -0.45263995902327 0.83563405337655 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0213_s_-0.360_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0213_s_-0.360_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..90c7cb869ce24d989c11185e8d56acfc505a9b02 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0213_s_-0.360_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0213_s_-0.360_sig_3.179_dft_opt E -284.267573709198 + C 1.58063917475766 0.10036486475180 -0.06331756056085 + O 0.29843400846843 0.27931344980021 -0.66670525271684 + C -0.73246298205714 -0.07753171382757 0.09801710435204 + O -0.65102281806992 -0.53515103253147 1.24643095784202 + N -1.96601426235007 0.05845994327192 -0.38693478822390 + H 1.65402523155559 0.68229305281861 0.85816587206821 + H 2.30198218557346 0.45510831988032 -0.79942536628771 + H 1.75314540485854 -0.95430666843485 0.16374093754191 + H -2.30951574247835 0.39221708940168 -1.27186675205801 + H -2.37563614095820 -0.46420678803067 0.85642944744314 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0214_s_-0.360_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0214_s_-0.360_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d13b01dd75dff6008e60b5ec7f22b51802672704 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0214_s_-0.360_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0214_s_-0.360_sig_3.250_dft_opt E -284.261859250619 + C 1.57748049452282 0.10049866807708 -0.06398790622786 + O 0.29392523843628 0.27828435351510 -0.66408274577752 + C -0.73581779257973 -0.08007499050109 0.10412662483605 + O -0.64623907760740 -0.53688381192241 1.25127168818085 + N -1.96593937491728 0.05958836437217 -0.38939461749390 + H 1.65308741315658 0.68273936469302 0.85716534489152 + H 2.29682403906708 0.45548168565405 -0.80199872072030 + H 1.75162251132431 -0.95393449053345 0.16313853211938 + H -2.30011697292264 0.39481920970812 -1.27749627676755 + H -2.41097798448000 -0.47467987966260 0.87730310715933 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0215_s_-0.360_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0215_s_-0.360_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..06b6a46be5ad304f1d4641fb97e46b4c8398e76e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0215_s_-0.360_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0215_s_-0.360_sig_3.321_dft_opt E -284.255865652745 + C 1.57447234868263 0.10063730232642 -0.06464533609716 + O 0.28965543505905 0.27717003736810 -0.66171585405203 + C -0.73898428086653 -0.08259472066349 0.10992530896456 + O -0.64171225593954 -0.53865701183582 1.25573465739103 + N -1.96581059047299 0.06069991572238 -0.39168855931611 + H 1.65206683758215 0.68324350563075 0.85615865648456 + H 2.29191582779391 0.45588293601637 -0.80443827325499 + H 1.75025188241196 -0.95353668543087 0.16261664291660 + H -2.29095733109665 0.39736134890295 -1.28275190368738 + H -2.44621598765399 -0.48489715803679 0.89795015325091 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0216_s_-0.360_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0216_s_-0.360_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..610782277ca37d4aee388a60fff5b5e047394b6f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0216_s_-0.360_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0216_s_-0.360_sig_3.392_dft_opt E -284.249664512630 + C 1.57156548011062 0.10075922248725 -0.06528106841538 + O 0.28567551342779 0.27628456193617 -0.65951990173637 + C -0.74194031263967 -0.08490765403249 0.11521054629030 + O -0.63744124888166 -0.54041009401727 1.25975524546979 + N -1.96578334498772 0.06205899369578 -0.39369219134116 + H 1.65118496369625 0.68342730357158 0.85536745668937 + H 2.28735878811054 0.45645982156938 -0.80654748982990 + H 1.74907499726469 -0.95319193248622 0.16190048714311 + H -2.28228661010165 0.39917342535801 -1.28786426590821 + H -2.48141013719919 -0.49469079718218 0.91852328203844 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0217_s_-0.360_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0217_s_-0.360_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e91c4f95a976bd4eaef1c563658d485a4028d499 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0217_s_-0.360_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0217_s_-0.360_sig_3.462_dft_opt E -284.243324806620 + C 1.56888907955167 0.10085027803092 -0.06589688266355 + O 0.28190994208526 0.27569293425225 -0.65738456770198 + C -0.74470433888596 -0.08694150905155 0.12039962813451 + O -0.63342690184503 -0.54169087546540 1.26366981470187 + N -1.96558468610345 0.06347979920705 -0.39552746156095 + H 1.65028611052098 0.68329502584064 0.85477317751639 + H 2.28302272988923 0.45717388025904 -0.80852567559352 + H 1.74778227622834 -0.95301007837121 0.16078881092910 + H -2.27390897917590 0.40042991076487 -1.29277992002021 + H -2.51648656026515 -0.50451708966660 0.93873760095834 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0218_s_-0.360_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0218_s_-0.360_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5bd6bcc6328a6f15e3765f9280596ebd3bcb9cc5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0218_s_-0.360_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0218_s_-0.360_sig_3.533_dft_opt E -284.236899864879 + C 1.56636349307508 0.10101390944512 -0.06652186880333 + O 0.27831475147010 0.27440378326291 -0.65556848324543 + C -0.74731605320484 -0.08937909251606 0.12556126407046 + O -0.62988374491491 -0.54342752322747 1.26736823025685 + N -1.96516027436342 0.06420201510085 -0.39755547647121 + H 1.64937371564308 0.68411913362644 0.85362935462625 + H 2.27878412303499 0.45744240493544 -0.81079906193595 + H 1.74684396473388 -0.95251966382629 0.16058694547067 + H -2.26568479741115 0.40311080415983 -1.29684259820241 + H -2.55167009786283 -0.51426459616076 0.95850272363410 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0219_s_-0.360_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0219_s_-0.360_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0a81717ae372e97646375650b42747fc8750cd30 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0219_s_-0.360_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0219_s_-0.360_sig_3.604_dft_opt E -284.230435031649 + C 1.56396178283576 0.10113995854030 -0.06714226140143 + O 0.27489782921502 0.27391086192958 -0.65358200313101 + C -0.74983289128049 -0.09128306028968 0.13053554116732 + O -0.62667986528364 -0.54489874855795 1.27090098732635 + N -1.96482453471188 0.06595255253725 -0.39896637416803 + H 1.64888311571389 0.68434787137658 0.85280616134169 + H 2.27473653545221 0.45782617083224 -0.81293157625470 + H 1.74565027931905 -0.95225671548191 0.15980467386853 + H -2.25739455849660 0.40422203149862 -1.30125914292850 + H -2.58688771996332 -0.52416924378503 0.97796792687977 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0220_s_-0.360_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0220_s_-0.360_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9da3c878c97363f52681404c226cf04e495865f1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0220_s_-0.360_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0220_s_-0.360_sig_3.675_dft_opt E -284.223962613730 + C 1.56172820689361 0.10128624801497 -0.06774988065459 + O 0.27166811125660 0.27333011459799 -0.65173729794916 + C -0.75217757610633 -0.09318980689078 0.13532719118927 + O -0.62370589681803 -0.54621949261124 1.27432237258903 + N -1.96439706033521 0.06713422720583 -0.40047512170987 + H 1.64844101477395 0.68479434819718 0.85187219610725 + H 2.27089203925481 0.45808255050414 -0.81507501970880 + H 1.74455786333805 -0.95193774633607 0.15921507043117 + H -2.24956388123729 0.40577125159185 -1.30512916687643 + H -2.62203890852015 -0.53407672577387 0.99715105708213 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0221_s_-0.360_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0221_s_-0.360_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..70b79d685e33056689ef2ca80bf9e6d63af2b187 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0221_s_-0.360_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0221_s_-0.360_sig_3.746_dft_opt E -284.225457207265 + C 1.55491387713550 0.09911562371386 -0.07515432339210 + O 0.25733923067273 0.40327798310065 -0.58824153613045 + C -0.75952574070397 0.01563767298939 0.18966328930902 + O -0.63203836163636 -0.55195770310964 1.25969642882972 + N -1.99309338502070 0.39744842161986 -0.32342890695356 + H 1.72230167021109 0.62218195202715 0.86906909134703 + H 2.25766138001785 0.44402810702095 -0.83335493027068 + H 1.66095907813240 -0.97621831645745 0.08792315773094 + H -2.17464167747929 0.02041407728582 -1.25237393155206 + H -2.64521064402924 -0.61865299449061 0.86326722858214 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0222_s_-0.360_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0222_s_-0.360_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7a760e1d460c838c2a7aaca11f6f9a46906cdad9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0222_s_-0.360_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0222_s_-0.360_sig_3.817_dft_opt E -284.219513204791 + C 1.55316950491410 0.09697483185511 -0.07767857886513 + O 0.25447049487978 0.39601147274053 -0.59080944880506 + C -0.76105156381820 0.01775802240827 0.19535475839693 + O -0.62934605107050 -0.53929277880436 1.26918128321701 + N -1.99238018405767 0.40286222839078 -0.32478760045681 + H 1.71897371691870 0.62062374767317 0.86644809387723 + H 2.25448363551629 0.44391851118084 -0.83629282634403 + H 1.66320180047629 -0.97800752313505 0.08553539338192 + H -2.17021500666171 0.01432567644572 -1.25006372473755 + H -2.67898561259707 -0.62950576855502 0.87934084883549 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0223_s_-0.360_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0223_s_-0.360_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b236beb8dc0424d0ae78196fdca93564324a8443 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0223_s_-0.360_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0223_s_-0.360_sig_3.887_dft_opt E -284.213643540679 + C 1.55183895711151 0.09516226965127 -0.07749992374188 + O 0.25254408429763 0.39315521403844 -0.58983114154455 + C -0.76241209625070 0.01800179744134 0.20008805557376 + O -0.62817716309434 -0.53748307484651 1.27326295541884 + N -1.99091889722660 0.41153729355015 -0.32504498160659 + H 1.71721396242969 0.61733549140829 0.86749268726155 + H 2.25227807798420 0.44420498165621 -0.83596155761313 + H 1.66333611521653 -0.97997296826799 0.08383736342098 + H -2.16562062418123 0.01885294563070 -1.24952682066247 + H -2.71401005248669 -0.64465259096191 0.88838662179351 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0224_s_-0.360_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0224_s_-0.360_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b085e43ecb59d2fdca8356d6bc7291b2628401db --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0224_s_-0.360_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0224_s_-0.360_sig_3.958_dft_opt E -284.207851886632 + C 1.55009275592089 0.09491087716306 -0.07914078183542 + O 0.24961263121224 0.38956176059664 -0.59013826418052 + C -0.76372999549670 0.01835718238191 0.20543206475416 + O -0.62583398575554 -0.53300803547879 1.27901425141941 + N -1.99040865416126 0.41724247477747 -0.32419153855060 + H 1.71599534912414 0.61868061146379 0.86486862434804 + H 2.24895688306770 0.44416709324027 -0.83898790487929 + H 1.66401695687526 -0.97983803034506 0.08327375660456 + H -2.16089299734009 0.01776160833656 -1.24689445999466 + H -2.74774684064664 -0.66113988883586 0.90077016271430 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0225_s_-0.360_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0225_s_-0.360_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d0099f69b0a9b6c5c4b724d2cf1a8e497d17033f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0225_s_-0.360_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0225_s_-0.360_sig_4.029_dft_opt E -284.202157815623 + C 1.54802198397760 0.09557304584072 -0.08588875904847 + O 0.24437407772480 0.38701652613155 -0.59059731595194 + C -0.76442026209228 0.01863749720126 0.21344061323253 + O -0.61974623815239 -0.52875761808568 1.28700222965590 + N -1.99114526102429 0.42127031068596 -0.31605489806623 + H 1.72499728781420 0.63688521408929 0.84623995822962 + H 2.24144542446855 0.42714057731416 -0.85851924533174 + H 1.65833934178579 -0.97629089330979 0.09633798748783 + H -2.15988135430713 0.01970263284014 -1.23845351356136 + H -2.77771299729486 -0.68385213170762 0.91914211725386 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0226_s_-0.360_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0226_s_-0.360_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3304d629b5dd731e57bf037feb717c030066d248 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0226_s_-0.360_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0226_s_-0.360_sig_4.100_dft_opt E -284.196575010006 + C 1.54576101025110 0.09957558752777 -0.09091478585463 + O 0.23908721049247 0.38753471595956 -0.58954430830319 + C -0.76521670932011 0.01691534455223 0.22080536787478 + O -0.61332789854013 -0.53164112437062 1.29158608748189 + N -1.99258225232862 0.42444752800708 -0.30681860394697 + H 1.72730433535209 0.64380327859223 0.83868218131092 + H 2.23459791092984 0.42989609102818 -0.86818350698333 + H 1.65868107459789 -0.97154172354936 0.09408958322926 + H -2.15915797629534 0.02459908262623 -1.23063973294190 + H -2.80646017583919 -0.71556436287329 0.93208241293317 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0227_s_-0.240_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0227_s_-0.240_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..330eb90c13b6b197d4ec65453337a515a07d7449 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0227_s_-0.240_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0227_s_-0.240_sig_2.400_dft_opt E -284.265306537632 + C 1.62883809125796 0.10037517486739 -0.05693430343140 + O 0.37030978423007 0.30260033870821 -0.71565333755587 + C -0.67986938796416 -0.03444370248351 -0.00425220348985 + O -0.72589863814853 -0.50487542933008 1.16066506148459 + N -1.95733624470343 0.03977018985830 -0.34176076281300 + H 1.66740829923952 0.67996859987529 0.86731275440037 + H 2.38321892085642 0.44617431640589 -0.76245899965615 + H 1.76921779994934 -0.95825684500050 0.17014392469895 + H -2.40819479198857 0.35462610318554 -1.18453700699558 + H -1.93907699572862 -0.36268812058651 0.66028412535794 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0228_s_-0.240_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0228_s_-0.240_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0f77e8a095d21fe08f92121acb6acabf469e6486 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0228_s_-0.240_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0228_s_-0.240_sig_2.471_dft_opt E -284.272815141200 + C 1.62202716930297 0.10025844857125 -0.05713677113906 + O 0.36032531200977 0.29913675913761 -0.70894176510716 + C -0.68798238274228 -0.04004161721852 0.00772854075524 + O -0.71583120543401 -0.51026140313032 1.17283188887779 + N -1.96066720125319 0.04164138427541 -0.34657555223835 + H 1.66519961614624 0.68101810033119 0.86627892664879 + H 2.37224184700649 0.44655950166498 -0.76697868153748 + H 1.76648148811058 -0.95771272457780 0.17088323992248 + H -2.39748487608241 0.36032411730723 -1.19526063699747 + H -1.97428691296415 -0.37583377466102 0.68767945851522 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0229_s_-0.240_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0229_s_-0.240_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eddc19947a1cf2b4c691e0cdc14465b6d4c772df --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0229_s_-0.240_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0229_s_-0.240_sig_2.542_dft_opt E -284.277598335041 + C 1.61574781255422 0.10023987403902 -0.05755450426503 + O 0.35115184750179 0.29557811859834 -0.70329243426241 + C -0.69535252927320 -0.04555389545264 0.01852893032094 + O -0.70595547927129 -0.51490677095325 1.18379931485840 + N -1.96334586481727 0.04267655077495 -0.35141346587716 + H 1.66260766305962 0.68213020729079 0.86508070849255 + H 2.36222900530943 0.44709496036846 -0.77117533335110 + H 1.76404945392648 -0.95706540863897 0.17153709049444 + H -2.38583502810166 0.36674159279496 -1.20532503882724 + H -2.00914819588813 -0.38841162642166 0.71464584411662 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0230_s_-0.240_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0230_s_-0.240_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0fcf8a8f893d513c6cd6e9d7efb0433446179a24 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0230_s_-0.240_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0230_s_-0.240_sig_2.612_dft_opt E -284.280143730394 + C 1.60990823944942 0.09996392304059 -0.05800697101179 + O 0.34283719466120 0.29313442655181 -0.69784499123910 + C -0.70203726468744 -0.04948777557396 0.02882531968351 + O -0.69672137154971 -0.51780086191785 1.19381812449667 + N -1.96575663625864 0.04456521895107 -0.35562886846467 + H 1.66065798325666 0.68128092397726 0.86484555609708 + H 2.35266867755766 0.44859155065933 -0.77478168960443 + H 1.76226059252395 -0.95703886550132 0.17017909746029 + H -2.37398022831208 0.36999581722581 -1.21602754020670 + H -2.04415954044104 -0.40009123081274 0.74133178828913 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0231_s_-0.240_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0231_s_-0.240_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..71a5183e21bfc6e601b4858fa0dc3716b30e391a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0231_s_-0.240_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0231_s_-0.240_sig_2.683_dft_opt E -284.280849588860 + C 1.60481213807928 0.09986573390307 -0.05851344868990 + O 0.33532331938778 0.29102419536605 -0.69264650522610 + C -0.70808027894359 -0.05328087906525 0.03840502616002 + O -0.68831331750844 -0.52061189589620 1.20291959475955 + N -1.96737930335166 0.04631165336580 -0.35989537829056 + H 1.65916721503803 0.68132735952491 0.86412152110130 + H 2.34426423702067 0.44936026900575 -0.77837889280318 + H 1.76014157395970 -0.95684161504212 0.16940400383939 + H -2.36298961736696 0.37373059609457 -1.22550561488929 + H -2.07921557291481 -0.41232974555659 0.76687441703877 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0232_s_-0.240_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0232_s_-0.240_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..86d536e009a1662d0b218aa8ac9282e4eae9e8e4 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0232_s_-0.240_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0232_s_-0.240_sig_2.754_dft_opt E -284.280060185110 + C 1.60006225259018 0.09977845697021 -0.05912006097266 + O 0.32834108362577 0.28916147529367 -0.68794518289103 + C -0.71363913277452 -0.05678339863832 0.04746381358494 + O -0.68056698681804 -0.52279194873322 1.21140151482910 + N -1.96859722955288 0.04778183395259 -0.36396938009290 + H 1.65774583612954 0.68103073628674 0.86351969088320 + H 2.33639550751682 0.45036200134848 -0.78175140822914 + H 1.75825022960926 -0.95670378013236 0.16825032462046 + H -2.35191589387169 0.37708998389780 -1.23448991695300 + H -2.11431556775444 -0.42422016624558 0.79198857802101 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0233_s_-0.240_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0233_s_-0.240_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..85dd6ff9744fb1a0b248e63377b9373d0b4132aa --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0233_s_-0.240_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0233_s_-0.240_sig_2.825_dft_opt E -284.278043230224 + C 1.59563934021752 0.09970245063032 -0.05978869925371 + O 0.32197292360554 0.28723485533753 -0.68377654818323 + C -0.71870456209652 -0.06015742026497 0.05572491312890 + O -0.67330034134393 -0.52460174308401 1.21908711011514 + N -1.96946788682753 0.04915538983456 -0.36789452037097 + H 1.65624364347872 0.68049675797248 0.86303421027872 + H 2.32925023352147 0.45158484181203 -0.78465777031085 + H 1.75679976722767 -0.95655177815123 0.16695567635232 + H -2.34165205132812 0.38013335088606 -1.24271682948880 + H -2.14934522935482 -0.43555752817278 0.81669561323248 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0234_s_-0.240_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0234_s_-0.240_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a018b56a5b5658633c6da679aef74a0d662c8473 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0234_s_-0.240_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0234_s_-0.240_sig_2.896_dft_opt E -284.275041219264 + C 1.59156444296559 0.09975415771813 -0.06035271126864 + O 0.31613549189663 0.28507879573797 -0.68029235947555 + C -0.72327892016221 -0.06386236197798 0.06314768624069 + O -0.66628662379867 -0.52717686500218 1.22560101004933 + N -1.97003304680019 0.05046616311987 -0.37161860676559 + H 1.65455034906545 0.68106829839982 0.86205782040064 + H 2.32280846382355 0.45218828458852 -0.78743163012043 + H 1.75526413082190 -0.95609275118714 0.16675789127555 + H -2.33214906014284 0.38404446062759 -1.24977886477304 + H -2.18415195696920 -0.44683306842459 0.84090324443703 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0235_s_-0.240_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0235_s_-0.240_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cc966373d975efb77bd3b8a18fddd791869f8dcc --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0235_s_-0.240_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0235_s_-0.240_sig_2.967_dft_opt E -284.271247306483 + C 1.58771528793350 0.09965360735540 -0.06091344847453 + O 0.31067125664290 0.28324570201692 -0.67679152530289 + C -0.72764533749780 -0.06686094667408 0.07047801808055 + O -0.65985001029620 -0.52877823778494 1.23189744726897 + N -1.97045615144904 0.05168899767107 -0.37518116953534 + H 1.65304294260871 0.68039666241065 0.86175460873669 + H 2.31635724742023 0.45363915995140 -0.78994629633414 + H 1.75431665807541 -0.95600673599008 0.16527973470246 + H -2.32264480667577 0.38648645896980 -1.25701183964041 + H -2.21898491326193 -0.45724764542614 0.86493766539865 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0236_s_-0.240_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0236_s_-0.240_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bde148c0d58c405a66daf549264a041831085993 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0236_s_-0.240_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0236_s_-0.240_sig_3.037_dft_opt E -284.266818056136 + C 1.58414166632155 0.09971797755656 -0.06144407208010 + O 0.30536244859343 0.28245876325047 -0.67332768544817 + C -0.73179334815804 -0.06901886058190 0.07786412033562 + O -0.65367340533032 -0.53062143995988 1.23766705557670 + N -1.97065702196382 0.05373404683969 -0.37808821986817 + H 1.65236006854480 0.68131612139052 0.86051461225686 + H 2.31046991664763 0.45321378909239 -0.79307003580774 + H 1.75174098997691 -0.95570600951760 0.16525156969297 + H -2.31292647024518 0.38933597184558 -1.26363238901395 + H -2.25345509218697 -0.47030242911582 0.88757866075599 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0237_s_-0.240_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0237_s_-0.240_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8e31684656beaab9605a40929617d8872687c021 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0237_s_-0.240_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0237_s_-0.240_sig_3.108_dft_opt E -284.261874540845 + C 1.58047183649501 0.10001135373231 -0.06212665724931 + O 0.30023658709361 0.28092898004509 -0.67058325671985 + C -0.73566883021890 -0.07236552326753 0.08441866950078 + O -0.64797324528893 -0.53379882308085 1.24251812121437 + N -1.97104798163713 0.05517686094152 -0.38062376369443 + H 1.65116446040128 0.68299381834282 0.85884298555772 + H 2.30487054253459 0.45289860929016 -0.79603499521592 + H 1.74978364540280 -0.95490244685801 0.16589256553697 + H -2.30221815066908 0.39330943048104 -1.26959191671811 + H -2.28813047161326 -0.48192843382656 0.91081367608777 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0238_s_-0.240_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0238_s_-0.240_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..01d87cc09e309f841b6c7ac7d86e880457f0fb36 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0238_s_-0.240_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0238_s_-0.240_sig_3.179_dft_opt E -284.256517649251 + C 1.57719229211845 0.10011754039998 -0.06277978804730 + O 0.29547667344284 0.27961892832734 -0.66767076210794 + C -0.73934095392990 -0.07514372963850 0.09093152625799 + O -0.64291878012069 -0.53562460000875 1.24756007042984 + N -1.97117350692682 0.05635880610641 -0.38331109628795 + H 1.65019226288586 0.68339769857799 0.85787176443026 + H 2.29937205503225 0.45344110289291 -0.79873556015775 + H 1.74845449503279 -0.95453235102456 0.16522992773259 + H -2.29229380372894 0.39604293115702 -1.27550418993741 + H -2.32288477340583 -0.49290789488984 0.93360973908768 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0239_s_-0.240_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0239_s_-0.240_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8a65c1c844e6e4671e1850893b86ed5909fc87e6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0239_s_-0.240_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0239_s_-0.240_sig_3.250_dft_opt E -284.250845327339 + C 1.57410453370811 0.10017739580308 -0.06347465773353 + O 0.29099205198847 0.27836355590529 -0.66484961181675 + C -0.74281652242039 -0.07774573117602 0.09726315244815 + O -0.63841545686084 -0.53695875932356 1.25253077675616 + N -1.97115109717160 0.05732339912404 -0.38590581276391 + H 1.64930747551304 0.68332723745155 0.85712957678399 + H 2.29406947281865 0.45437974862913 -0.80125473985028 + H 1.74749915102626 -0.95429400505611 0.16398875620123 + H -2.28254180341929 0.39831040246759 -1.28117381539872 + H -2.35773527648240 -0.50344686472500 0.95615023177365 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0240_s_-0.240_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0240_s_-0.240_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..29e0a5c5b6b999ec5611f228961701234a657250 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0240_s_-0.240_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0240_s_-0.240_sig_3.321_dft_opt E -284.244941322180 + C 1.57112269169409 0.10017679653237 -0.06412929115025 + O 0.28677277178060 0.27753867635418 -0.66228770524630 + C -0.74602421886493 -0.07988931121858 0.10304647458390 + O -0.63393769767111 -0.53769639845742 1.25710175854026 + N -1.97126410667411 0.05816487965589 -0.38831969842639 + H 1.64845386883893 0.68274623319382 0.85671337061957 + H 2.28920701522965 0.45542168356920 -0.80333703250126 + H 1.74642409313182 -0.95422282582866 0.16245488760529 + H -2.27338112057488 0.39990352360018 -1.28662892858486 + H -2.39227349129005 -0.51384843480098 0.97858754416004 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0241_s_-0.240_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0241_s_-0.240_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1b04ac13cc3a62a69f7938f707256e0d6887e8cf --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0241_s_-0.240_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0241_s_-0.240_sig_3.392_dft_opt E -284.238873307480 + C 1.56834327505037 0.10025261537054 -0.06477516890778 + O 0.28278576768307 0.27631095315919 -0.65998625408155 + C -0.74905702860267 -0.08234497664056 0.10873771914210 + O -0.62989842475678 -0.53908696074543 1.26127193049024 + N -1.97111338077721 0.05915004524840 -0.39057466264485 + H 1.64747638489393 0.68281503115199 0.85596397729928 + H 2.28449123837184 0.45626597950125 -0.80556338223810 + H 1.74557172675913 -0.95394403439017 0.16146212553149 + H -2.26435052816598 0.40199370833852 -1.29152899985473 + H -2.42686239775570 -0.52407947029372 1.00060717546389 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0242_s_-0.240_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0242_s_-0.240_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dd42e0d6c63f72a2d8a16eb72ad8db7156ab18b5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0242_s_-0.240_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0242_s_-0.240_sig_3.462_dft_opt E -284.232691693952 + C 1.56571685291271 0.10036877309420 -0.06538330989284 + O 0.27902486082881 0.27513718694080 -0.65779739665490 + C -0.75191937003453 -0.08482279789701 0.11415840902183 + O -0.62619511207404 -0.54078520743840 1.26508106596206 + N -1.97090318305851 0.06026994804732 -0.39264835653163 + H 1.64666193595471 0.68317892950741 0.85508821800363 + H 2.28000620907078 0.45688183948885 -0.80779877100336 + H 1.74474167848014 -0.95358041020657 0.16078752384334 + H -2.25553146898706 0.40411503102449 -1.29610240483663 + H -2.46144418399301 -0.53422850136110 1.02229606628850 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0243_s_-0.240_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0243_s_-0.240_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4573011a7281c54eaddbc1081c03c5d9809526ce --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0243_s_-0.240_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0243_s_-0.240_sig_3.533_dft_opt E -284.226434239466 + C 1.56316542405091 0.10050858565504 -0.06597048606171 + O 0.27542533785842 0.27427893081272 -0.65583302748720 + C -0.75462413805518 -0.08704131716401 0.11929739759945 + O -0.62247678608834 -0.54229130527878 1.26856501767351 + N -1.97069026280459 0.06136231432264 -0.39451222486473 + H 1.64587948517653 0.68367480953107 0.85415967231936 + H 2.27579579266135 0.45719087685763 -0.80995936157860 + H 1.74355696114622 -0.95321556106712 0.16033165869547 + H -2.24701060991699 0.40610805895317 -1.30032822650608 + H -2.49569762272832 -0.54471267112237 1.04373377561052 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0244_s_-0.240_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0244_s_-0.240_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c4a0ff0f69af96e11dd620010f70414620692b3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0244_s_-0.240_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0244_s_-0.240_sig_3.604_dft_opt E -284.220139252782 + C 1.56074754593001 0.10066945831858 -0.06653042045923 + O 0.27202313431114 0.27356993315928 -0.65400732882234 + C -0.75715150549630 -0.08915941960749 0.12420443342708 + O -0.61897168699920 -0.54380715415132 1.27177260107589 + N -1.97041705685074 0.06247752215012 -0.39622635656156 + H 1.64522071260683 0.68434953749388 0.85315230665609 + H 2.27182817686696 0.45726807892757 -0.81209752273267 + H 1.74227822218688 -0.95281933930520 0.16010284590340 + H -2.23884398557570 0.40806967150852 -1.30421483859478 + H -2.52985144297988 -0.55530138689394 1.06486460780813 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0245_s_-0.240_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0245_s_-0.240_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..887f2d39ed50debdbf3fbb4b0a0956902a780ee4 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0245_s_-0.240_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0245_s_-0.240_sig_3.675_dft_opt E -284.213848535178 + C 1.55851528402923 0.10081632018007 -0.06708638064622 + O 0.26883608572562 0.27294025065097 -0.65223351016832 + C -0.75948469402109 -0.09119238443692 0.12896442886193 + O -0.61586278848598 -0.54523096723303 1.27486061197188 + N -1.97008178419921 0.06359736944678 -0.39782305437769 + H 1.64469218863014 0.68490797290130 0.85221247906898 + H 2.26806479876088 0.45741328973114 -0.81416668576879 + H 1.74113880670575 -0.95247131881414 0.15974408697150 + H -2.23092803873029 0.40977004010547 -1.30791808858886 + H -2.56409943701503 -0.56565778543164 1.08574943547559 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0246_s_-0.240_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0246_s_-0.240_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..472e2e57796e34a60e06f6f71750da421e15613a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0246_s_-0.240_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0246_s_-0.240_sig_3.746_dft_opt E -284.207594273062 + C 1.55655797053156 0.10082738343771 -0.06771084742292 + O 0.26589803573254 0.27173563946771 -0.65054653036226 + C -0.76157107207388 -0.09322703316293 0.13394399437301 + O -0.61334618233413 -0.54572242525794 1.27839701210912 + N -1.96933127882777 0.06390845990925 -0.39978804907692 + H 1.64376187639596 0.68448167017524 0.85179660618841 + H 2.26444704037747 0.45873125861463 -0.81579816156177 + H 1.74104062947718 -0.95241753311856 0.15800598487628 + H -2.22380911335468 0.41111540847637 -1.31136007398450 + H -2.59861573602425 -0.57486104944149 1.10642957116154 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0247_s_-0.240_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0247_s_-0.240_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a5c52b8e2f47a47c5fbfefc573723a8a7a6c98b9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0247_s_-0.240_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0247_s_-0.240_sig_3.817_dft_opt E -284.201387776216 + C 1.55461645059108 0.10087826884070 -0.06830980716020 + O 0.26305961777170 0.27096802693956 -0.64903374740823 + C -0.76359074087044 -0.09500581478573 0.13845383713357 + O -0.61077431059281 -0.54630953138734 1.28152607579492 + N -1.96883787736943 0.06441525998878 -0.40139473079035 + H 1.64299932064393 0.68412258810270 0.85136686827979 + H 2.26098342838424 0.45976318687048 -0.81741646024944 + H 1.74055457045346 -0.95230593505312 0.15663114569516 + H -2.21664053603129 0.41219921944168 -1.31467962564096 + H -2.63286155198045 -0.58438226435771 1.12709161324575 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0248_s_-0.240_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0248_s_-0.240_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..244da2d33b0b35687228fd305915f262a4c337d8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0248_s_-0.240_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0248_s_-0.240_sig_3.887_dft_opt E -284.195244914390 + C 1.55274199537919 0.10100030429692 -0.06884868690634 + O 0.26036440801442 0.27047627768941 -0.64761883024661 + C -0.76547809208794 -0.09672095510362 0.14270307304118 + O -0.60823593446009 -0.54719590277904 1.28428364974833 + N -1.96835040478776 0.06505587285482 -0.40282977928111 + H 1.64250552165756 0.68439700080353 0.85062102920106 + H 2.25776177847822 0.46008105741909 -0.81917416586024 + H 1.73965157033894 -0.95205294701950 0.15601362104427 + H -2.20981535720214 0.41359048885214 -1.31762538825511 + H -2.66689884793040 -0.59442800601374 1.14738802981457 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0249_s_-0.240_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0249_s_-0.240_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1ba6c47cba61b060a9de8fb96dd650ab6505efd1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0249_s_-0.240_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0249_s_-0.240_sig_3.958_dft_opt E -284.189178076757 + C 1.55115648466729 0.10100853636027 -0.06929165086393 + O 0.25784696350952 0.26998858451618 -0.64601032540706 + C -0.76709362244945 -0.09814173663945 0.14694969611133 + O -0.60584834834008 -0.54720202477838 1.28728963815358 + N -1.96758828816293 0.06514071144339 -0.40471121776051 + H 1.64210189164381 0.68401377209091 0.85030883286061 + H 2.25469420486706 0.46080134192185 -0.82069856668210 + H 1.73914022354184 -0.95205491883378 0.15472989649617 + H -2.20437724479775 0.41470260281524 -1.32037919544836 + H -2.70080598997930 -0.60411117639624 1.16722845144026 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0250_s_-0.240_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0250_s_-0.240_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ebcb9da882a63775791c7e638815a24baf954aea --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0250_s_-0.240_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0250_s_-0.240_sig_4.029_dft_opt E -284.183206910740 + C 1.54939545067284 0.10110463237273 -0.06978725764002 + O 0.25535017426101 0.26967140731647 -0.64489793337659 + C -0.76886475418016 -0.09960352263439 0.15062388981944 + O -0.60341687457809 -0.54779787769940 1.28968858181344 + N -1.96731906818345 0.06538423562550 -0.40594917474858 + H 1.64146719931215 0.68408065458544 0.84972396184843 + H 2.25165712202238 0.46114259618807 -0.82229869150329 + H 1.73810575490833 -0.95185579785601 0.15414989637794 + H -2.19738109047403 0.41606931323735 -1.32304655998021 + H -2.73452622586098 -0.61402862183575 1.18754924728943 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0251_s_-0.240_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0251_s_-0.240_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..44d0d9f30fe7d2f79207a6922814963b3cbc3d41 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0251_s_-0.240_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0251_s_-0.240_sig_4.100_dft_opt E -284.177342963720 + C 1.54783738105170 0.10131774387208 -0.07030689284993 + O 0.25302868022801 0.26881653947401 -0.64378928461505 + C -0.77041021563583 -0.10150610957350 0.15438175974829 + O -0.60155503500020 -0.54941620517011 1.29189639612667 + N -1.96679025459828 0.06597880243957 -0.40702643877558 + H 1.64107408604809 0.68511069670785 0.84859166465058 + H 2.24876510373744 0.46115564188752 -0.82419840602291 + H 1.73756735627139 -0.95133712250492 0.15425646316355 + H -2.19100999160688 0.41796269036158 -1.32518074942010 + H -2.76862919139542 -0.62382607519408 1.20732277589448 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0252_s_-0.120_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0252_s_-0.120_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ca4e94cc441617a309f8608e5796e0b372ca5348 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0252_s_-0.120_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0252_s_-0.120_sig_2.400_dft_opt E -284.261920819242 + C 1.62276247253749 0.10086373590977 -0.05827217984428 + O 0.36398907741103 0.30237823032971 -0.71742408264609 + C -0.68870716730962 -0.03300296617120 -0.01081378848330 + O -0.71920842081817 -0.50882207588687 1.16714282855496 + N -1.96245860354978 0.03655990028051 -0.33415086507668 + H 1.66165934339868 0.68274680219101 0.86454311233296 + H 2.37706568486219 0.44515720087747 -0.76455565640777 + H 1.76288880955079 -0.95747537182539 0.17030390513783 + H -2.37804890280791 0.36194834995614 -1.19324358279487 + H -1.89165747867471 -0.38571226846115 0.72238758512724 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0253_s_-0.120_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0253_s_-0.120_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d66e0185d615d1877be0f7c075057ee6db90d0aa --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0253_s_-0.120_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0253_s_-0.120_sig_2.471_dft_opt E -284.268219073359 + C 1.61618822517512 0.10053604368512 -0.05830025857163 + O 0.35432379385155 0.29887649084148 -0.71058125332687 + C -0.69679246876675 -0.03832626454913 0.00111391304947 + O -0.70898157050300 -0.51309527779552 1.17910722768440 + N -1.96590235686782 0.03833580277134 -0.33955020725129 + H 1.65944645579975 0.68284487158024 0.86415715034988 + H 2.36636622421798 0.44604795648806 -0.76851497211091 + H 1.76066002149444 -0.95729343128453 0.17038536632394 + H -2.36809110187030 0.36678672134152 -1.20365303926007 + H -1.92620549593096 -0.39871463757857 0.75086967421309 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0254_s_-0.120_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0254_s_-0.120_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3bb2bef9a0f4b47416290df80670a560becb5290 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0254_s_-0.120_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0254_s_-0.120_sig_2.542_dft_opt E -284.272047565794 + C 1.61013913963180 0.10016676411506 -0.05832568314725 + O 0.34558323917913 0.29557039271327 -0.70463508786074 + C -0.70414808081344 -0.04314335370637 0.01189911177339 + O -0.69888149048342 -0.51652369654070 1.18960389739522 + N -1.96891467588433 0.04024196811318 -0.34450692598904 + H 1.65710726546896 0.68280332447560 0.86381079472985 + H 2.35641615347329 0.44713977343213 -0.77209085437649 + H 1.75882567513073 -0.95723478273408 0.16998300042543 + H -2.35750414722888 0.37122053631035 -1.21375852324983 + H -1.96038927317384 -0.41135488837843 0.77892753669946 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0255_s_-0.120_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0255_s_-0.120_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..eb151d89a8b5ddef5ef57936229a8b4893dad285 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0255_s_-0.120_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0255_s_-0.120_sig_2.612_dft_opt E -284.273835605102 + C 1.60470363193279 0.10015737373462 -0.05865784566471 + O 0.33759922276184 0.29364366411928 -0.69907935596047 + C -0.71061068370329 -0.04725585457493 0.02187423865591 + O -0.68944591622565 -0.52031965599049 1.19883692246172 + N -1.97079442198116 0.04210277539482 -0.34940306652681 + H 1.65571075444342 0.68343163938285 0.86297504338809 + H 2.34789799755169 0.44704120059610 -0.77574684185243 + H 1.75578276173903 -0.95679952169627 0.17058313781424 + H -2.34766682263265 0.37545860478424 -1.22283426461249 + H -1.99447185328602 -0.42459237435022 0.80592120829696 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0256_s_-0.120_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0256_s_-0.120_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5f6f1af423c77de877d66877dbcff36eedd2cc85 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0256_s_-0.120_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0256_s_-0.120_sig_2.683_dft_opt E -284.273963135268 + C 1.59940272435802 0.09970729468725 -0.05925182940152 + O 0.33008278852374 0.29160259057888 -0.69378041910450 + C -0.71694396356254 -0.05053628139773 0.03144459454444 + O -0.68065057638738 -0.52056758282282 1.20833577560931 + N -1.97294861201977 0.04283455947183 -0.35413374645482 + H 1.65375764379716 0.68074129405500 0.86369300004193 + H 2.33927805012756 0.44960122253631 -0.77843828884211 + H 1.75462976787691 -0.95731544659520 0.16746675626190 + H -2.33611261423543 0.37751974579012 -1.23286594321583 + H -2.02860722197826 -0.43577755230363 0.83351183056120 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0257_s_-0.120_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0257_s_-0.120_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..15db8925fa2618a8b61fc32da1538d43a22d6c87 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0257_s_-0.120_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0257_s_-0.120_sig_2.754_dft_opt E -284.272736037780 + C 1.59486038156457 0.09964364358274 -0.05957536624550 + O 0.32358460109242 0.28974024840913 -0.68922406111657 + C -0.72234374604360 -0.05402468596825 0.03987540710202 + O -0.67243581382618 -0.52316098722980 1.21574428116826 + N -1.97414461376197 0.04478927534878 -0.35848211882200 + H 1.65256946785593 0.68099421693222 0.86305300172345 + H 2.33202638239883 0.44995499831137 -0.78145418431038 + H 1.75270460050168 -0.95702417777150 0.16738442056376 + H -2.32710053504172 0.38088482056932 -1.24081597665229 + H -2.06267248933997 -0.44837629858400 0.85957331608924 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0258_s_-0.120_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0258_s_-0.120_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aa5d55354b1b000d64a0af186602f0a54e8bd9a2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0258_s_-0.120_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0258_s_-0.120_sig_2.825_dft_opt E -284.270401424684 + C 1.59065346778341 0.09965899491165 -0.05990866729205 + O 0.31746927910626 0.28766371497102 -0.68530296977545 + C -0.72728754082717 -0.05771646072146 0.04772020623576 + O -0.66474701946374 -0.52598757700564 1.22237476837673 + N -1.97510638055491 0.04644322306914 -0.36249406577052 + H 1.65110819837978 0.68194491345797 0.86201880919516 + H 2.32525333758037 0.45008229582671 -0.78444436150346 + H 1.75079346177257 -0.95657327952451 0.16771635545306 + H -2.31766532792548 0.38496571065256 -1.24802258946735 + H -2.09667766735108 -0.46089488963744 0.88533793954813 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0259_s_-0.120_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0259_s_-0.120_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..87b95081a782c6ff0626918523b721cc6682dde4 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0259_s_-0.120_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0259_s_-0.120_sig_2.896_dft_opt E -284.267186780472 + C 1.58677875279130 0.09945842004035 -0.06035377946961 + O 0.31162957315081 0.28639871257605 -0.68108331626227 + C -0.73212854421060 -0.06049327543987 0.05580477211846 + O -0.65783341751264 -0.52709670136800 1.22919174889217 + N -1.97578347046479 0.04804478812143 -0.36628619703274 + H 1.64991393057537 0.68098268281441 0.86191074879665 + H 2.31846283886264 0.45143183579001 -0.78715821269681 + H 1.74925050931674 -0.95678288130580 0.16579672128965 + H -2.30766714515510 0.38675280193722 -1.25583373074572 + H -2.13077397705372 -0.47248750896579 0.91095175851022 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0260_s_-0.120_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0260_s_-0.120_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..619fdee0b1b0b425a17e144418b8da3cfbcfd235 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0260_s_-0.120_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0260_s_-0.120_sig_2.967_dft_opt E -284.263257583886 + C 1.58274906805983 0.09962426837497 -0.06092305414184 + O 0.30601055568747 0.28395096089409 -0.67804106752921 + C -0.73662971561378 -0.06424723254383 0.06275816636080 + O -0.65114050701778 -0.53043038399391 1.23452192232322 + N -1.97672804609424 0.04955397668619 -0.36936569388272 + H 1.64818676788662 0.68243704479358 0.86044571921359 + H 2.31222048126721 0.45155914495349 -0.79006691436773 + H 1.74776103274672 -0.95600929995448 0.16647985405812 + H -2.29668684214060 0.39122266512896 -1.26227633961542 + H -2.16473454398146 -0.48444543003904 0.93653477638118 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0261_s_-0.120_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0261_s_-0.120_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c94cd25816524a202d9b0908d7ac1aa7ebd35ed5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0261_s_-0.120_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0261_s_-0.120_sig_3.037_dft_opt E -284.258746279363 + C 1.57908828755309 0.09970621191374 -0.06141845581785 + O 0.30076618443431 0.28240335353730 -0.67474472982441 + C -0.74089828861969 -0.06729300740235 0.06965024069907 + O -0.64489430807306 -0.53269411874182 1.23974268531587 + N -1.97732770983322 0.05100218608326 -0.37251443055789 + H 1.64707000050706 0.68314806484949 0.85942877662912 + H 2.30625145957697 0.45179452889375 -0.79287560723082 + H 1.74613092792357 -0.95556978996965 0.16640809353854 + H -2.28657810398960 0.39445782575307 -1.26860367809422 + H -2.19849393297942 -0.49640345481680 0.96142117824258 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0262_s_-0.120_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0262_s_-0.120_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c4ef0584ddef500f2f9f89fd56cde8ffd0c92735 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0262_s_-0.120_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0262_s_-0.120_sig_3.108_dft_opt E -284.253759168365 + C 1.57557260326072 0.09975075530425 -0.06194515756708 + O 0.29582403050350 0.28101670475562 -0.67164565091889 + C -0.74494842131152 -0.07010075509874 0.07625003294725 + O -0.63908046447985 -0.53438081819657 1.24473170189027 + N -1.97777373563625 0.05208422764350 -0.37558191546927 + H 1.64600184915406 0.68346895314143 0.85860256916815 + H 2.30054342785953 0.45225351162253 -0.79546022220800 + H 1.74468425024701 -0.95525162181676 0.16589596052517 + H -2.27655075909898 0.39740563315637 -1.27459498637709 + H -2.23216770069822 -0.50806629451163 0.98605284410949 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0263_s_-0.120_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0263_s_-0.120_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ff1d2421e0bdfca48d0e2789a3c598a29c15b748 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0263_s_-0.120_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0263_s_-0.120_sig_3.179_dft_opt E -284.248393410202 + C 1.57232006400283 0.09974187942894 -0.06253039280148 + O 0.29116956330079 0.27984431533178 -0.66871139378533 + C -0.74864888740504 -0.07256386280025 0.08247544115406 + O -0.63384456902033 -0.53550064739825 1.24952411680344 + N -1.97823660064218 0.05306311881831 -0.37841387196323 + H 1.64506065477231 0.68315898933169 0.85808361480098 + H 2.29522200337070 0.45314658778319 -0.79775420746083 + H 1.74354825584016 -0.95509283375373 0.16477127454792 + H -2.26686664939255 0.39955684141984 -1.28040630530921 + H -2.26594706552669 -0.51930267476153 1.01055889551367 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0264_s_-0.120_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0264_s_-0.120_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..76fa7eb417f611ebfd3904d43c88f269dede4404 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0264_s_-0.120_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0264_s_-0.120_sig_3.250_dft_opt E -284.242747185951 + C 1.56930905963139 0.09976548941915 -0.06313343383289 + O 0.28678152152341 0.27843733369791 -0.66592520928960 + C -0.75219473746164 -0.07518923123352 0.08864873671427 + O -0.62922196288683 -0.53681334197940 1.25407701877151 + N -1.97842493832406 0.05401153331127 -0.38111698137046 + H 1.64411554235850 0.68307933171219 0.85742999473497 + H 2.29002843463890 0.45410998824335 -0.80013281977802 + H 1.74273799645972 -0.95486959770734 0.16366458609016 + H -2.25715116159849 0.40185339750334 -1.28580318336851 + H -2.29986793774090 -0.53023718796695 1.03470536392858 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0265_s_-0.120_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0265_s_-0.120_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fc1fbb17ba622a5ac3bb229294449b079a5b472f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0265_s_-0.120_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0265_s_-0.120_sig_3.321_dft_opt E -284.236896165536 + C 1.56641956721170 0.09981743489109 -0.06371467486568 + O 0.28261185326059 0.27727791280953 -0.66337582600832 + C -0.75553666070777 -0.07762491051812 0.09451144894283 + O -0.62474070651639 -0.53806718250381 1.25821782799322 + N -1.97856657701809 0.05500468917178 -0.38358498082122 + H 1.64321378187954 0.68314304117120 0.85672302187291 + H 2.28513604636111 0.45483095445677 -0.80242205946667 + H 1.74170528501253 -0.95462552001238 0.16276205667874 + H -2.24772258528260 0.40398830920157 -1.29083147029083 + H -2.33352806470064 -0.54131276976763 1.05854587886505 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0266_s_-0.120_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0266_s_-0.120_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..094210d0aa20fa3608467089e3ecddc6cfe4019a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0266_s_-0.120_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0266_s_-0.120_sig_3.392_dft_opt E -284.230901002156 + C 1.56364893713958 0.09986314892632 -0.06428700180410 + O 0.27868334630775 0.27600520669247 -0.66094315860132 + C -0.75877343166059 -0.08012192997968 0.10032228852169 + O -0.62068052515640 -0.53926676896298 1.26217693636309 + N -1.97845866629090 0.05582831599701 -0.38606157816601 + H 1.64230687956974 0.68329662215357 0.85597895622057 + H 2.28046146655811 0.45555979617232 -0.80459658204080 + H 1.74089331287091 -0.95440131360306 0.16176166833546 + H -2.23846249012424 0.40623776254299 -1.29550407667617 + H -2.36719937871397 -0.55210213543896 1.08201606514759 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0267_s_-0.120_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0267_s_-0.120_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a1101d14c69a808508cd030bbb746161acec10c5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0267_s_-0.120_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0267_s_-0.120_sig_3.462_dft_opt E -284.224803554255 + C 1.56110777261736 0.09991617262665 -0.06486879805016 + O 0.27495419513519 0.27525371097992 -0.65866730267631 + C -0.76165836068445 -0.08214509683264 0.10560736207344 + O -0.61686106037689 -0.54011897397800 1.26589862568267 + N -1.97855675937567 0.05660425552070 -0.38822833342622 + H 1.64171330614010 0.68316802339625 0.85537387377631 + H 2.27606634981067 0.45622682964188 -0.80674439541970 + H 1.73985240522864 -0.95420304291866 0.16082360696723 + H -2.22960384393121 0.40795915830906 -1.29994276738679 + H -2.40075164626374 -0.56315052444516 1.10533521945953 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0268_s_-0.120_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0268_s_-0.120_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..580963a6522c246da6e756d1776effadc9a133c8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0268_s_-0.120_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0268_s_-0.120_sig_3.533_dft_opt E -284.218645630376 + C 1.55868136546847 0.10002843032699 -0.06544641905085 + O 0.27141913831615 0.27420071517862 -0.65656384590191 + C -0.76443094897748 -0.08444334808003 0.11084971032853 + O -0.61338780535437 -0.54144775914867 1.26931400270232 + N -1.97842350298162 0.05745325392956 -0.39027762161744 + H 1.64103844508290 0.68352472119790 0.85452569081053 + H 2.27181696175156 0.45678090663866 -0.80893187467766 + H 1.73905308601955 -0.95386841369198 0.16015798669595 + H -2.22093375527772 0.40997254084120 -1.30395764228993 + H -2.43431706864743 -0.57393921219225 1.12834535520046 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0269_s_-0.120_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0269_s_-0.120_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d5ab83d04ccfd66194632c4e87dd705dd2616ff --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0269_s_-0.120_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0269_s_-0.120_sig_3.604_dft_opt E -284.212466993118 + C 1.55637585033944 0.10015146555376 -0.06601115251347 + O 0.26806645782092 0.27311745787942 -0.65464406974215 + C -0.76704171623546 -0.08674646108818 0.11586290761468 + O -0.61012066448881 -0.54283332258028 1.27248161780709 + N -1.97821173374235 0.05825259051138 -0.39222056699446 + H 1.64031339798162 0.68391538263773 0.85368448789744 + H 2.26776271806629 0.45735902934183 -0.81101821765321 + H 1.73835468180481 -0.95351164319274 0.15954347442794 + H -2.21257576826413 0.41193763774725 -1.30766884126419 + H -2.46778067618232 -0.58450242851017 1.15116615862032 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0270_s_-0.120_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0270_s_-0.120_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ed9a91ab706224f98826405dc09c99599f16c270 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0270_s_-0.120_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0270_s_-0.120_sig_3.675_dft_opt E -284.206296333960 + C 1.55417009278894 0.10025145216204 -0.06656079940375 + O 0.26489487699141 0.27221635406325 -0.65289105794327 + C -0.76949011311206 -0.08885396888823 0.12064688069589 + O -0.60698154416693 -0.54391879529037 1.27547832981119 + N -1.97795525593706 0.05892169881771 -0.39407243161117 + H 1.63955340636494 0.68407691647827 0.85299442169670 + H 2.26393897846724 0.45800774797577 -0.81290733417081 + H 1.73761652533917 -0.95323959539370 0.15875063164412 + H -2.20456786357626 0.41361936686856 -1.31117448961183 + H -2.50106960805938 -0.59494822379330 1.17382799279294 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0271_s_-0.120_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0271_s_-0.120_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8657251a8f34a1b7ff7d1992975823892fadaa7b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0271_s_-0.120_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0271_s_-0.120_sig_3.746_dft_opt E -284.200154492264 + C 1.55206810215211 0.10036801812063 -0.06704703184134 + O 0.26196467467218 0.27144126512814 -0.65141474481587 + C -0.77171122170784 -0.09088664139869 0.12505061927787 + O -0.60392019474940 -0.54505068016341 1.27807195327393 + N -1.97769466023775 0.05938780111439 -0.39586779636646 + H 1.63878258668583 0.68450336260216 0.85222036501337 + H 2.26047328419213 0.45830561531581 -0.81465442074997 + H 1.73666657527543 -0.95292300183828 0.15838654442797 + H -2.19705861643002 0.41556025919483 -1.31426378842569 + H -2.53416081815267 -0.60546908407559 1.19629349800620 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0272_s_-0.120_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0272_s_-0.120_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c98b4e2804970f160e21d7174a4591c18fe8811b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0272_s_-0.120_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0272_s_-0.120_sig_3.817_dft_opt E -284.194058121672 + C 1.55012002887451 0.10050744378664 -0.06755471712535 + O 0.25917483791067 0.27079822889167 -0.64993290723425 + C -0.77378572186849 -0.09279494067025 0.12940200775554 + O -0.60121283101159 -0.54614048971400 1.28062258820517 + N -1.97739858919381 0.05995054691202 -0.39747447885053 + H 1.63824814652881 0.68497679230043 0.85139417789231 + H 2.25712205282466 0.45855799683012 -0.81648761604715 + H 1.73579048805952 -0.95259599270713 0.15798696728284 + H -2.18976151006743 0.41726564363003 -1.31716943901261 + H -2.56732085345686 -0.61609204885953 1.21847547033404 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0273_s_-0.120_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0273_s_-0.120_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ff3974d45e1ffaa2509b1232711d347b3b2b8d95 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0273_s_-0.120_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0273_s_-0.120_sig_3.887_dft_opt E -284.188027172840 + C 1.54840547012180 0.10060062121243 -0.06809733001290 + O 0.25655452870331 0.27010106883323 -0.64826729613005 + C -0.77571213828320 -0.09468822924149 0.13403010888632 + O -0.59908099462541 -0.54681667199828 1.28347905917197 + N -1.97676436946239 0.06026643780924 -0.39920766443536 + H 1.63783563852265 0.68502787710041 0.85077353150090 + H 2.25388345986127 0.45929902863936 -0.81821300221815 + H 1.73540213129965 -0.95244251848960 0.15676595715232 + H -2.18290841121947 0.41855598193444 -1.31998410651325 + H -2.60079248271821 -0.62618046389974 1.24027201389821 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0274_s_-0.120_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0274_s_-0.120_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a7ca0e69ebaf9e805c4bee5201a7c3088c57e911 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0274_s_-0.120_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0274_s_-0.120_sig_3.958_dft_opt E -284.182089631080 + C 1.54670747499785 0.10076774809716 -0.06863456026501 + O 0.25403566578443 0.26940514951510 -0.64696842435430 + C -0.77745843080546 -0.09625205028204 0.13832212594060 + O -0.59688921499615 -0.54787702524483 1.28591864564598 + N -1.97627723576471 0.06135199008144 -0.40041118363077 + H 1.63771521774435 0.68627909252312 0.84941621044713 + H 2.25084655546855 0.45871060570649 -0.82040814309623 + H 1.73437488177451 -0.95195282647604 0.15726961539505 + H -2.17623740415090 0.42057370907285 -1.32226636350493 + H -2.63392009195246 -0.63791446799324 1.26143506422249 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0275_s_-0.120_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0275_s_-0.120_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..873157be8de53c9d127dc1886ebef854165cca6e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0275_s_-0.120_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0275_s_-0.120_sig_4.029_dft_opt E -284.176248412922 + C 1.54508206384166 0.10088706034279 -0.06911694390518 + O 0.25168079279817 0.26891013194529 -0.64577272379173 + C -0.77911974346403 -0.09789403428848 0.14223666965401 + O -0.59469476441789 -0.54865449375217 1.28817672265541 + N -1.97583394690894 0.06176332645226 -0.40179027219545 + H 1.63729348701934 0.68664549677864 0.84867606750275 + H 2.24797712323143 0.45893961301423 -0.82204437318590 + H 1.73362419436286 -0.95168335036421 0.15683994022758 + H -2.16993770121651 0.42199245391743 -1.32458872074473 + H -2.66687397934610 -0.64836878934578 1.28301595248324 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0276_s_-0.120_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0276_s_-0.120_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5f634cb1cf37f1910fbc7582d07d5a9a624971a1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0276_s_-0.120_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0276_s_-0.120_sig_4.100_dft_opt E -284.170512749243 + C 1.54357877659921 0.10102515842902 -0.06958262024293 + O 0.24947978115870 0.26842709389201 -0.64466577594706 + C -0.78063669986156 -0.09950648786809 0.14597540530131 + O -0.59270347240965 -0.54952983864030 1.29027870081740 + N -1.97536612145043 0.06214494338506 -0.40306952366167 + H 1.63696376708585 0.68717871926869 0.84785717869124 + H 2.24526993833435 0.45903539930641 -0.82369215161254 + H 1.73291111688189 -0.95136816155267 0.15659892086362 + H -2.16396640980860 0.42347269526080 -1.32666291266851 + H -2.69982360342975 -0.65882524518091 1.30440325775914 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0277_s_+0.000_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0277_s_+0.000_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3d2967e8dbaa26aee617db3fd4ce66c6b46d8506 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0277_s_+0.000_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0277_s_+0.000_sig_2.400_dft_opt E -284.260378949838 + C 1.61610243395591 0.10118807309714 -0.05994544970877 + O 0.35731439387163 0.30290303429994 -0.71934878483897 + C -0.69843618137807 -0.03068219054722 -0.01743080392194 + O -0.71292446146753 -0.51109147586775 1.17461183608318 + N -1.96761400506864 0.03289611639272 -0.32601990252763 + H 1.65554697366091 0.68388354982010 0.86239373528264 + H 2.37050790838985 0.44504710638370 -0.76626113319834 + H 1.75631416697489 -0.95723507493926 0.16841549720953 + H -2.34465827413025 0.36729242343000 -1.20176085809102 + H -1.84255710300870 -0.40760602026936 0.78317742121132 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0278_s_+0.000_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0278_s_+0.000_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9c9d215453edffe4e08233c1b826d4691c168abd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0278_s_+0.000_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0278_s_+0.000_sig_2.471_dft_opt E -284.265996119611 + C 1.60961147827565 0.10070394813654 -0.05968960966540 + O 0.34791530194301 0.29961544652455 -0.71257281834367 + C -0.70651454007399 -0.03565766037507 -0.00586115641883 + O -0.70198082650486 -0.51484295507558 1.18587720303915 + N -1.97135749847782 0.03501424474037 -0.33164885435708 + H 1.65319779413354 0.68353286117946 0.86248165005832 + H 2.36014393499369 0.44589160969558 -0.76961317596039 + H 1.75393077861398 -0.95730080846013 0.16851250316951 + H -2.33544238155535 0.37137130440557 -1.21178165670457 + H -1.87590288594785 -0.42084141867129 0.81261441798296 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0279_s_+0.000_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0279_s_+0.000_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..de78d9d37dc82add90158094335b9cafb1a3d2a2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0279_s_+0.000_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0279_s_+0.000_sig_2.542_dft_opt E -284.269277186876 + C 1.60364127236332 0.09996959067699 -0.05987558209928 + O 0.33922631092167 0.29710890910301 -0.70608011002687 + C -0.71406353706967 -0.03948603716166 0.00522601020479 + O -0.69160199189866 -0.51553495254572 1.19695871203103 + N -1.97476701847160 0.03653370522553 -0.33714038893507 + H 1.65080250427737 0.68041922916861 0.86371522560092 + H 2.35044497164175 0.44858752996263 -0.77218327066324 + H 1.75252332288902 -0.95814271952432 0.16544350640463 + H -2.32498994456304 0.37299792451736 -1.22260063111210 + H -1.90906742429016 -0.43255090222244 0.84212230839520 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0280_s_+0.000_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0280_s_+0.000_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8f696bc4e181091cec246ce982600dbf65416dc2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0280_s_+0.000_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0280_s_+0.000_sig_2.612_dft_opt E -284.270634102908 + C 1.59837166107140 0.09967896034484 -0.05990582362969 + O 0.33167199829436 0.29450487330883 -0.70057186097478 + C -0.72065619053914 -0.04364247556665 0.01482519030160 + O -0.68183154926940 -0.51834850460586 1.20580923938075 + N -1.97696401595031 0.03844853419706 -0.34249194489612 + H 1.64913632189587 0.68007066308862 0.86363324808216 + H 2.34195166931674 0.44942662069568 -0.77516596168729 + H 1.75074715011650 -0.95806167306505 0.16529740161509 + H -2.31627141264472 0.37659516364489 -1.23134641788739 + H -1.94216869039130 -0.44523795094235 0.87040775639566 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0281_s_+0.000_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0281_s_+0.000_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..47242544fe4da3bec7d28085c77e50135b04d853 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0281_s_+0.000_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0281_s_+0.000_sig_2.683_dft_opt E -284.270404163774 + C 1.59354271217973 0.09961628064747 -0.05992108131990 + O 0.32468660546999 0.29157772914009 -0.69595172450105 + C -0.72661067241666 -0.04810679258185 0.02351726454731 + O -0.67262391237562 -0.52211982532917 1.21318768944336 + N -1.97873881296549 0.04042725694927 -0.34722011947309 + H 1.64731460168497 0.68146909609333 0.86260463570043 + H 2.33412200473737 0.44938619168908 -0.77838581694527 + H 1.74876973025890 -0.95751095160035 0.16649253433455 + H -2.30686128280737 0.38161580373050 -1.23899995344873 + H -1.97524340906581 -0.45851497283837 0.89821714906240 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0282_s_+0.000_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0282_s_+0.000_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..50f5f73d2e12f49f4dd47b72df5444e08b2f6e55 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0282_s_+0.000_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0282_s_+0.000_sig_2.754_dft_opt E -284.268888200501 + C 1.58905866862859 0.09949928796296 -0.06009881838960 + O 0.31814496302315 0.28932690516594 -0.69140432232259 + C -0.73222361917923 -0.05184832885717 0.03196282206979 + O -0.66418995247631 -0.52477414383768 1.22022104374559 + N -1.98029248393515 0.04215087229886 -0.35169278092717 + H 1.64586323596003 0.68190426767980 0.86197031161046 + H 2.32670299739667 0.44984996010767 -0.78140314587440 + H 1.74704075457587 -0.95724293658781 0.16652435045479 + H -2.29703565751706 0.38540494023067 -1.24671528761815 + H -2.00836221667656 -0.47133835806324 0.92576542365128 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0283_s_+0.000_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0283_s_+0.000_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..532e73e18aa96d2626848559453405b5d299f2d2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0283_s_+0.000_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0283_s_+0.000_sig_2.825_dft_opt E -284.266341581084 + C 1.58460129837209 0.09946821568785 -0.06048847024174 + O 0.31185998925046 0.28799041799755 -0.68715621602293 + C -0.73757779530514 -0.05487112029270 0.03979229553456 + O -0.65614569715264 -0.52687109148482 1.22664348158331 + N -1.98190790928667 0.04365527303505 -0.35550586794968 + H 1.64468944459282 0.68207754715593 0.86131575946110 + H 2.31986291618100 0.45006078901460 -0.78420785856014 + H 1.74469604613260 -0.95700400984177 0.16623097759887 + H -2.28613770151074 0.38846160404828 -1.25430109885842 + H -2.04128047337379 -0.48439370841996 0.95323227865508 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0284_s_+0.000_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0284_s_+0.000_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8db170374f1c50cefc832793f91fab994ca6ae18 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0284_s_+0.000_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0284_s_+0.000_sig_2.896_dft_opt E -284.262968248977 + C 1.58063288723204 0.09949227906309 -0.06082048756952 + O 0.30609406155698 0.28615618140096 -0.68317534986387 + C -0.74251303256946 -0.05819063070753 0.04726180236437 + O -0.64895499556890 -0.52940658760212 1.23240215702665 + N -1.98309516838343 0.04530668665159 -0.35924121208242 + H 1.64366833050686 0.68286872351767 0.86037067545286 + H 2.31330984829707 0.45020427110298 -0.78720387115969 + H 1.74304473819775 -0.95656809609846 0.16645212787803 + H -2.27591719854001 0.39200311490422 -1.26110959960339 + H -2.07435534802891 -0.49720255983240 0.98009373415698 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0285_s_+0.000_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0285_s_+0.000_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..611bc4573329e631e59031198c67475bf01deae0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0285_s_+0.000_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0285_s_+0.000_sig_2.967_dft_opt E -284.258903511900 + C 1.57690213258567 0.09950097088299 -0.06115187362685 + O 0.30070735455696 0.28410423882209 -0.67951401958487 + C -0.74715998645421 -0.06153730791948 0.05429643903932 + O -0.64230820490142 -0.53176207630904 1.23774856128424 + N -1.98405646499116 0.04657889363387 -0.36293010437358 + H 1.64258209518680 0.68367414996588 0.85941005507864 + H 2.30701894713547 0.45046619564774 -0.79008314622669 + H 1.74178071750642 -0.95612471100061 0.16662074886497 + H -2.26575168173394 0.39580812085282 -1.26738798252216 + H -2.10736247129058 -0.50956029727626 1.00666206936698 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0286_s_+0.000_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0286_s_+0.000_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..866590259749f6e0c9db8b4fe01c164ad026538b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0286_s_+0.000_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0286_s_+0.000_sig_3.037_dft_opt E -284.254272740456 + C 1.57335602932157 0.09949075717971 -0.06156067693280 + O 0.29557967209463 0.28247203906888 -0.67601632264402 + C -0.75157932373732 -0.06449664625825 0.06112442111648 + O -0.63610821124042 -0.53355312102122 1.24280087114760 + N -1.98487116322329 0.04789070631770 -0.36633510079001 + H 1.64163767576643 0.68401923532105 0.85865066142536 + H 2.30109701451090 0.45093249764756 -0.79273807119574 + H 1.74052039544236 -0.95582910806042 0.16625032345372 + H -2.25568391575158 0.39879265935169 -1.27349745859929 + H -2.14024229178328 -0.52175990524669 1.03293601761869 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0287_s_+0.000_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0287_s_+0.000_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7157887fa1c420ca170197a8971d6dd5df220ffd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0287_s_+0.000_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0287_s_+0.000_sig_3.108_dft_opt E -284.249201076158 + C 1.56998683443008 0.09944349845424 -0.06201443720774 + O 0.29072743774598 0.28102032988715 -0.67283257150658 + C -0.75575159566146 -0.06718950856935 0.06760762504238 + O -0.63023589827234 -0.53483926210507 1.24752821641780 + N -1.98558699605107 0.04908847035310 -0.36947785086925 + H 1.64054061303550 0.68388583513913 0.85813637831575 + H 2.29548743840074 0.45173627373527 -0.79509472870343 + H 1.73935546361771 -0.95567174413637 0.16538356456266 + H -2.24572716991193 0.40117680014526 -1.27936359001791 + H -2.17293607673320 -0.53360088430335 1.05909051496633 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0288_s_+0.000_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0288_s_+0.000_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..23ffdd066fcd875717bff7838ebd2d7bf8bb7305 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0288_s_+0.000_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0288_s_+0.000_sig_3.179_dft_opt E -284.243791392720 + C 1.56680755612775 0.09935105258813 -0.06250103405797 + O 0.28618007165172 0.27956619810694 -0.66990589219861 + C -0.75967612195079 -0.06974437319119 0.07375864475748 + O -0.62483861196150 -0.53569131855918 1.25200379342799 + N -1.98616672911436 0.04997797655790 -0.37251464736443 + H 1.63933948636329 0.68331165860990 0.85785507264268 + H 2.29018931239238 0.45293733242451 -0.79714563429040 + H 1.73851928473714 -0.95563823287770 0.16400083954519 + H -2.23599670891963 0.40322149681881 -1.28490392898923 + H -2.20561208202600 -0.54490090077811 1.08513350212730 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0289_s_+0.000_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0289_s_+0.000_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aa53284c56e5da51f5e84b37dc6d8476ef3c35a9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0289_s_+0.000_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0289_s_+0.000_sig_3.250_dft_opt E -284.238120972031 + C 1.56385210034546 0.09934079833695 -0.06299461191818 + O 0.28188665391277 0.27830711054992 -0.66711052528145 + C -0.76336373770335 -0.07220292683619 0.07967905004765 + O -0.61993694737763 -0.53674787000477 1.25611458082443 + N -1.98663327359254 0.05092134113572 -0.37529011100430 + H 1.63842775009853 0.68316426741200 0.85733260625136 + H 2.28514619436857 0.45378451379600 -0.79935914921313 + H 1.73757713413443 -0.95547774020345 0.16299921586213 + H -2.22639563980983 0.40531785523789 -1.28999793917988 + H -2.23830384117641 -0.55646068332408 1.11076981101136 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0290_s_+0.000_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0290_s_+0.000_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2471e0e4d1adcd81fbb8fd5b28a0b779d8644fe7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0290_s_+0.000_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0290_s_+0.000_sig_3.321_dft_opt E -284.232248311938 + C 1.56107054702739 0.09943177511335 -0.06346631222264 + O 0.27782411099494 0.27714826540022 -0.66445280795128 + C -0.76684213688164 -0.07466716166630 0.08535953316301 + O -0.61542383475978 -0.53824201820605 1.25977888586567 + N -1.98699286500768 0.05198923643572 -0.37783546934665 + H 1.63781917024911 0.68374611731659 0.85641983987288 + H 2.28036551430765 0.45404321141897 -0.80178150586862 + H 1.73647796271053 -0.95511090723073 0.16272235410687 + H -2.21702598302062 0.40775518047153 -1.29457361541535 + H -2.27094031581990 -0.56839885445332 1.13592674879610 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0291_s_+0.000_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0291_s_+0.000_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..390e5f371eb017e51c5775b70eab5867d6f2992e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0291_s_+0.000_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0291_s_+0.000_sig_3.392_dft_opt E -284.226234166763 + C 1.55842283884200 0.09947116412928 -0.06395410394605 + O 0.27401143767168 0.27598082501140 -0.66198233702464 + C -0.77011532129864 -0.07701895524386 0.09079438877767 + O -0.61128934814102 -0.53934656122959 1.26331104570832 + N -1.98725381540616 0.05279572088157 -0.38033207967421 + H 1.63713950496402 0.68391044284949 0.85573378105845 + H 2.27585439424944 0.45465330669772 -0.80390196205173 + H 1.73568684552792 -0.95486504640026 0.16197171968561 + H -2.20798707033761 0.40988831745731 -1.29891374116756 + H -2.30354627337163 -0.57985131345305 1.16095555763414 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0292_s_+0.000_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0292_s_+0.000_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ddc1656049b4b5f29b0292ed002cdbb2bd6196e1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0292_s_+0.000_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0292_s_+0.000_sig_3.462_dft_opt E -284.220133017975 + C 1.55593216662905 0.09954315213611 -0.06444014936098 + O 0.27038802418018 0.27483703664152 -0.65972840662017 + C -0.77318992225547 -0.07934704305732 0.09600702652051 + O -0.60739197270719 -0.54055852279525 1.26652776973446 + N -1.98741850682102 0.05364667858098 -0.38262591871866 + H 1.63642556628976 0.68422884587840 0.85497890538476 + H 2.27153023858337 0.45517848954540 -0.80601639599760 + H 1.73488420077366 -0.95456333715541 0.16140213195339 + H -2.19918560602494 0.41197550491761 -1.30291289795559 + H -2.33601364544740 -0.59124859639204 1.18575482005987 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0293_s_+0.000_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0293_s_+0.000_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c50ba3371fbf483b38a288a4a0c4efbd5a4723e2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0293_s_+0.000_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0293_s_+0.000_sig_3.533_dft_opt E -284.213988895261 + C 1.55356536695620 0.09962480264433 -0.06491741278856 + O 0.26697041635043 0.27385757195049 -0.65764789282680 + C -0.77606901392161 -0.08153639002008 0.10098762715670 + O -0.60373248709614 -0.54165909876741 1.26949899950441 + N -1.98752630653991 0.05442055850651 -0.38477761942886 + H 1.63577478034012 0.68457728937566 0.85421902201000 + H 2.26745284636349 0.45559605821031 -0.80804781892769 + H 1.73401670367904 -0.95426726943718 0.16089880008675 + H -2.19068973481676 0.41395477900209 -1.30661327890258 + H -2.36835345671486 -0.60266236346474 1.21031606861663 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0294_s_+0.000_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0294_s_+0.000_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..32800b95d5a3885a0d0cb46a227929ec08841a52 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0294_s_+0.000_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0294_s_+0.000_sig_3.604_dft_opt E -284.207826952782 + C 1.55132328739837 0.09974761677090 -0.06539118540031 + O 0.26372290767862 0.27285838649260 -0.65570882664909 + C -0.77879940433884 -0.08374785716565 0.10578592412507 + O -0.60036069752428 -0.54296975475228 1.27222894668978 + N -1.98756403798739 0.05520891962849 -0.38678458968567 + H 1.63520322064646 0.68519911604594 0.85331378730871 + H 2.26355093859743 0.45584454545088 -0.81011818670937 + H 1.73319297451659 -0.95388213990825 0.16065570190606 + H -2.18238933675139 0.41604228664774 -1.30998338395681 + H -2.40064869733558 -0.61405468861037 1.23461963697165 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0295_s_+0.000_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0295_s_+0.000_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e5e36c7570aad22b7ce61d0ef9e25acf05e477cd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0295_s_+0.000_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0295_s_+0.000_sig_3.675_dft_opt E -284.201670338399 + C 1.54919899669451 0.09988223219577 -0.06582652860926 + O 0.26069032883186 0.27186543218748 -0.65390833807100 + C -0.78135657006441 -0.08596645232522 0.11037084683437 + O -0.59725785493822 -0.54436104820184 1.27473954221980 + N -1.98749681550579 0.05583963072114 -0.38876729988069 + H 1.63472563215993 0.68600610862862 0.85233686192667 + H 2.25989027093749 0.45594964831329 -0.81211522197789 + H 1.73243703706004 -0.95345890746082 0.16059286920061 + H -2.17452251417638 0.41828327938920 -1.31301974339932 + H -2.43290257559903 -0.62533303504762 1.25866217545671 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0296_s_+0.000_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0296_s_+0.000_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..539269fc8d38927b46423b14cff3c671319a98ff --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0296_s_+0.000_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0296_s_+0.000_sig_3.746_dft_opt E -284.195544416180 + C 1.54719543772998 0.10005382304607 -0.06626805036572 + O 0.25778662986648 0.27108423455896 -0.65218834858098 + C -0.78375326436177 -0.08802366288026 0.11483024617335 + O -0.59433768458749 -0.54576535845629 1.27707432190944 + N -1.98739473799790 0.05663725330616 -0.39052641422180 + H 1.63441469835414 0.68702680728423 0.85122831637780 + H 2.25638740953489 0.45576151702286 -0.81421389034145 + H 1.73148623070296 -0.95298867560074 0.16079496246659 + H -2.16687526396463 0.42040244526578 -1.31582835316595 + H -2.46502733187667 -0.63691914824678 1.28239425044874 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0297_s_+0.000_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0297_s_+0.000_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92a5ca190a8343a11e682f275b04a80f4139fb8b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0297_s_+0.000_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0297_s_+0.000_sig_3.817_dft_opt E -284.189475132128 + C 1.54532344279558 0.10021537261895 -0.06669797702556 + O 0.25507514147132 0.27047782725188 -0.65061082834196 + C -0.78594928706430 -0.08990116845634 0.11908440602842 + O -0.59163219599891 -0.54694578176378 1.27926052435598 + N -1.98725785643731 0.05734956492079 -0.39216638901096 + H 1.63416943545836 0.68796352136247 0.85017616327833 + H 2.25313132697282 0.45552669100525 -0.81619798902709 + H 1.73049153311727 -0.95256790712702 0.16095275634845 + H -2.15963267758326 0.42233213435364 -1.31841909019696 + H -2.49707357653156 -0.64852137636585 1.30594147449135 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0298_s_+0.000_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0298_s_+0.000_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..98eb7866c0b1a830215d87d7ca9d40de3bc3b1c5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0298_s_+0.000_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0298_s_+0.000_sig_3.887_dft_opt E -284.183486265877 + C 1.54357055370596 0.10032939073993 -0.06714366005072 + O 0.25253498085917 0.26993332307767 -0.64917992878436 + C -0.78796396283224 -0.09164600256434 0.12317848243286 + O -0.58915422458599 -0.54774238045091 1.28141519393787 + N -1.98706901708317 0.05782953980196 -0.39376086375328 + H 1.63379749024078 0.68840330736757 0.84941184591732 + H 2.25005307127707 0.45569510191076 -0.81791823601006 + H 1.72969021560723 -0.95228847688760 0.16059233190149 + H -2.15270377212152 0.42386656252560 -1.32090868776741 + H -2.52908199676730 -0.65970213542064 1.32947280767631 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0299_s_+0.000_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0299_s_+0.000_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..36e393cde76309305e33df8d843006e232c4bf7e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0299_s_+0.000_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0299_s_+0.000_sig_3.958_dft_opt E -284.177591045164 + C 1.54194163393732 0.10039640186065 -0.06757071643089 + O 0.25018346187057 0.26925690794114 -0.64793812627642 + C -0.78984958357959 -0.09344523367527 0.12706340068841 + O -0.58688206509407 -0.54835867510155 1.28350465780600 + N -1.98678858343362 0.05786576448773 -0.39545306759885 + H 1.63319163569170 0.68840069160605 0.84894494314085 + H 2.24711360773755 0.45636794842641 -0.81934704715679 + H 1.72924495410006 -0.95211102459505 0.15977820806858 + H -2.14612269717251 0.42529618113119 -1.32322943980400 + H -2.56107289615742 -0.67015351558130 1.35305663266311 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0300_s_+0.000_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0300_s_+0.000_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..99792647c93f0d913b837b34209336152ec9d0b5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0300_s_+0.000_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0300_s_+0.000_sig_4.029_dft_opt E -284.171787325119 + C 1.54036718784755 0.10053956809325 -0.06799517686623 + O 0.24790699287575 0.26858633330793 -0.64676980812707 + C -0.79161237597592 -0.09527007094224 0.13084570260664 + O -0.58472413122917 -0.54942499364646 1.28533982366958 + N -1.98650666237370 0.05826817958818 -0.39689995720255 + H 1.63275428949644 0.68901079771392 0.84812997171261 + H 2.24430162354212 0.45653479798732 -0.82096780736552 + H 1.72864506654194 -0.95175449336647 0.15960603406532 + H -2.13972312582594 0.42691644472101 -1.32529458435549 + H -2.59294794889908 -0.68098174255646 1.37631309356269 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0301_s_+0.000_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0301_s_+0.000_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d8eb38e566c0f7b8b2ad0a6330ce84a54a4fe19d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0301_s_+0.000_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0301_s_+0.000_sig_4.100_dft_opt E -284.166086867652 + C 1.53886966552408 0.10072888988346 -0.06837405751152 + O 0.24577604893486 0.26795433115874 -0.64576772356019 + C -0.79322347570299 -0.09707300600686 0.13440036315664 + O -0.58262513492131 -0.55078016030095 1.28686864633604 + N -1.98622905158712 0.05883602626184 -0.39818590374055 + H 1.63243697940389 0.69018862188934 0.84702145529701 + H 2.24171690554384 0.45614369520513 -0.82267961840143 + H 1.72782934660190 -0.95125657730757 0.16012689790948 + H -2.13372630979306 0.42884923694912 -1.32703580461235 + H -2.62465069040407 -0.69218554033226 1.39928019642688 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0302_s_+0.120_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0302_s_+0.120_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..475c61c0fab84729fb9ac3fa62c521046e382310 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0302_s_+0.120_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0302_s_+0.120_sig_2.400_dft_opt E -284.261292323103 + C 1.60957277397549 0.10113383815741 -0.06177406509176 + O 0.35117479445665 0.30396199386415 -0.72133490738313 + C -0.70809885865691 -0.02759972522166 -0.02387359981917 + O -0.70760462968083 -0.51087123163149 1.18229578263557 + N -1.97236442182901 0.02933002098447 -0.31833521405896 + H 1.64945451359534 0.68235186532431 0.86157836839542 + H 2.36433179584577 0.44660408554585 -0.76687564600025 + H 1.75088266193527 -0.95784217423087 0.16381395807613 + H -2.31219050765461 0.36932572679013 -1.20941295351354 + H -1.79246874058716 -0.42716843338231 0.84220205375970 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0303_s_+0.120_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0303_s_+0.120_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b51cc45b281f7152dbb90ccafaa4e1f368a3d220 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0303_s_+0.120_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0303_s_+0.120_sig_2.471_dft_opt E -284.266738043428 + C 1.60326655292311 0.10073553581092 -0.06110505913664 + O 0.34208053325043 0.30068270295211 -0.71461171008390 + C -0.71622221963923 -0.03271423799867 -0.01279515327429 + O -0.69585306780573 -0.51546789101547 1.19241985323882 + N -1.97640898633664 0.03172608004008 -0.32420504373144 + H 1.64726050032888 0.68326438203880 0.86133107363684 + H 2.35441122204305 0.44632267409718 -0.77013044618389 + H 1.74792485231774 -0.95764644397146 0.16553998044807 + H -2.30402290368043 0.37420173316925 -1.21840288327904 + H -1.82435047300117 -0.44143862602273 0.87207993776546 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0304_s_+0.120_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0304_s_+0.120_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c8e98ee93ab26954516cf472177febd9a886bd66 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0304_s_+0.120_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0304_s_+0.120_sig_2.542_dft_opt E -284.269826741105 + C 1.59754410305919 0.10043608828579 -0.06070779094225 + O 0.33370030637752 0.29746588332174 -0.70856472861959 + C -0.72368684798099 -0.03758399465204 -0.00243391320462 + O -0.68486109008705 -0.51958913310718 1.20158051074191 + N -1.97975391082372 0.03402420455814 -0.32974668276767 + H 1.64524063320626 0.68425780539726 0.86081006526406 + H 2.34511769874747 0.44628058253948 -0.77350057264312 + H 1.74548756147840 -0.95736337249716 0.16687585200640 + H -2.29455480240892 0.37912175076678 -1.22716987966630 + H -1.85619786546815 -0.45543183311282 0.90162819363117 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0305_s_+0.120_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0305_s_+0.120_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..909eb064ef15c7e454587e4a4154f50745815cac --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0305_s_+0.120_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0305_s_+0.120_sig_2.612_dft_opt E -284.270990933153 + C 1.59205434274766 0.10016500181642 -0.06078545143616 + O 0.32586458969923 0.29473971800234 -0.70289293054414 + C -0.73063265775626 -0.04176834660814 0.00722775713926 + O -0.67484890460207 -0.52242060290868 1.21028995516879 + N -1.98265745736815 0.03569311313439 -0.33497089127857 + H 1.64359245526876 0.68397029264508 0.86065170112762 + H 2.33637018258719 0.44707928192329 -0.77660364070925 + H 1.74365963155768 -0.95721440149772 0.16684765321070 + H -2.28383593177356 0.38303104843714 -1.23600742080127 + H -1.88827535586048 -0.46858574844410 0.93129684082301 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0306_s_+0.120_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0306_s_+0.120_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..093c52efc35921376e9e4d87caf23b18f61b051c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0306_s_+0.120_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0306_s_+0.120_sig_2.683_dft_opt E -284.270592037104 + C 1.58716434232069 0.09954052105807 -0.06102759961940 + O 0.31879269908839 0.29241629355354 -0.69745445246677 + C -0.73708281767681 -0.04516983018891 0.01632458332845 + O -0.66564356569928 -0.52238854419359 1.21897010223996 + N -1.98510957916510 0.03668174056289 -0.34030689075138 + H 1.64176047044983 0.68110070310569 0.86174555171447 + H 2.32826392252327 0.44968096516629 -0.77875024522548 + H 1.74297851325444 -0.95790738732618 0.16396427947533 + H -2.27370255494131 0.38476172328492 -1.24497917943082 + H -1.92036937075414 -0.48008930822272 0.96101007503564 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0307_s_+0.120_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0307_s_+0.120_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c00e56a43b085dcadcdb119adf136d432b3960e1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0307_s_+0.120_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0307_s_+0.120_sig_2.754_dft_opt E -284.268925799778 + C 1.58267598741690 0.09939601395121 -0.06106168436359 + O 0.31235442062772 0.29019266952510 -0.69289998023765 + C -0.74286748516754 -0.04875256038096 0.02435759867953 + O -0.65676760209924 -0.52505735569904 1.22541633701146 + N -1.98717801415597 0.03859312407905 -0.34473766607799 + H 1.64037738404892 0.68163332031627 0.86117276716124 + H 2.32101127630227 0.44987104450488 -0.78157885091290 + H 1.74116120480934 -0.95762371187395 0.16441184042802 + H -2.26379473805117 0.38843181932070 -1.25235311334089 + H -1.95221423913125 -0.49344407514326 0.98977440645278 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0308_s_+0.120_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0308_s_+0.120_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6f8f0c2a301d870208f4b0ad29d1ecd62abec4ef --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0308_s_+0.120_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0308_s_+0.120_sig_2.825_dft_opt E -284.266224116826 + C 1.57864101883087 0.09914384766981 -0.06108608362434 + O 0.30640622375419 0.28777870537735 -0.68872541035570 + C -0.74822919008674 -0.05221209353566 0.03186180721506 + O -0.64870480069025 -0.52675958478983 1.23149856779173 + N -1.98897757022130 0.04043171329765 -0.34885475720267 + H 1.63877923454894 0.68191247019325 0.86070017699126 + H 2.31403298246051 0.45042816040742 -0.78431162008744 + H 1.73980658073901 -0.95752972838076 0.16432913506846 + H -2.25354994530993 0.39199320635335 -1.25932909812273 + H -1.98412853642530 -0.50675678029257 1.01819224632637 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0309_s_+0.120_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0309_s_+0.120_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7f7bae9549b008056327a2a9456168536cc560ae --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0309_s_+0.120_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0309_s_+0.120_sig_2.896_dft_opt E -284.262691869970 + C 1.57470518087087 0.09923617634549 -0.06132013906644 + O 0.30079143442804 0.28635148958610 -0.68476201853365 + C -0.75328885811411 -0.05531220067201 0.03905552027316 + O -0.64112692124597 -0.52971583914226 1.23655349306325 + N -1.99029925768153 0.04184660494205 -0.35284178803741 + H 1.63798952381581 0.68283301404052 0.85981439154708 + H 2.30791569088848 0.45021403808503 -0.78700224046806 + H 1.73775699359868 -0.95704429948975 0.16489495056610 + H -2.24381665433702 0.39537676496015 -1.26564402124526 + H -2.01591533492324 -0.51972534655532 1.04636997240123 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0310_s_+0.120_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0310_s_+0.120_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9a8e8c01cd264df8027c512d24297d74513c96de --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0310_s_+0.120_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0310_s_+0.120_sig_2.967_dft_opt E -284.258478706540 + C 1.57106479950152 0.09914840061938 -0.06160298047497 + O 0.29544872364260 0.28458706802349 -0.68088193709661 + C -0.75815134369420 -0.05830991359027 0.04605578806974 + O -0.63430170688110 -0.53140596201888 1.24174562863576 + N -1.99157133286106 0.04328693857960 -0.35657560473353 + H 1.63706119180753 0.68293186521157 0.85928599865906 + H 2.30171724468259 0.45084398395036 -0.78961956705668 + H 1.73659294620337 -0.95684551482476 0.16443953406426 + H -2.23366889797548 0.39817680646538 -1.27192445800618 + H -2.04774872942576 -0.53236229511587 1.07428077123915 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0311_s_+0.120_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0311_s_+0.120_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92302f90bbf183ca9e38f4d7899ebf8b81909512 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0311_s_+0.120_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0311_s_+0.120_sig_3.037_dft_opt E -284.253718714018 + C 1.56762865861474 0.09911033118156 -0.06190757426166 + O 0.29040607759036 0.28297769617011 -0.67723692098561 + C -0.76276331282187 -0.06118434932267 0.05272351764196 + O -0.62793119563743 -0.53306536352540 1.24645893799094 + N -1.99268403481847 0.04465483616259 -0.36008289022681 + H 1.63628494268397 0.68322891853512 0.85863568793335 + H 2.29585449715143 0.45129922627685 -0.79221529745864 + H 1.73542800381068 -0.95658368768942 0.16413687632610 + H -2.22365489408053 0.40094504963544 -1.27774878243839 + H -2.07944543649286 -0.54501618742417 1.10183784957877 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0312_s_+0.120_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0312_s_+0.120_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a66abf677552c856915794380b6c87716fcc703b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0312_s_+0.120_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0312_s_+0.120_sig_3.108_dft_opt E -284.248515115608 + C 1.56439323041165 0.09905953771923 -0.06222387494096 + O 0.28571282223731 0.28147278317570 -0.67398066456430 + C -0.76707531515316 -0.06387077420169 0.05892616724937 + O -0.62191546029098 -0.53442339310511 1.25070405960868 + N -1.99368002626030 0.04585366564801 -0.36336069531240 + H 1.63538228176611 0.68332486318889 0.85810745873197 + H 2.29039553040499 0.45188139140937 -0.79452761068481 + H 1.73435038869114 -0.95638115243332 0.16365523490436 + H -2.21397917133932 0.40344420838958 -1.28314890875492 + H -2.11096011946746 -0.55739535169065 1.12924446876303 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0313_s_+0.120_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0313_s_+0.120_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e0c3f3bd0b97f95cceadaee144d3956c8f2a1163 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0313_s_+0.120_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0313_s_+0.120_sig_3.179_dft_opt E -284.242977283000 + C 1.56133742047540 0.09907128141403 -0.06252208697079 + O 0.28136342776404 0.27998135389934 -0.67107477306381 + C -0.77109362575974 -0.06651501950880 0.06464329857052 + O -0.61629868823356 -0.53602561484106 1.25435061739326 + N -1.99456122120386 0.04702559929337 -0.36637903554315 + H 1.63451866453031 0.68386622767667 0.85736305870835 + H 2.28536625724653 0.45213133040285 -0.79676165661388 + H 1.73325208479017 -0.95604765011340 0.16363571939574 + H -2.20467895046466 0.40616497701731 -1.28796480596941 + H -2.14236599904462 -0.56983773194031 1.15636805129318 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0314_s_+0.120_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0314_s_+0.120_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7558bc24a87b6f4d61916691fa4064e340ee540b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0314_s_+0.120_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0314_s_+0.120_sig_3.250_dft_opt E -284.237185249543 + C 1.55849937052957 0.09915725770506 -0.06280420957490 + O 0.27727704866305 0.27874635915196 -0.66834196174715 + C -0.77485972490959 -0.06900186418267 0.07006000088940 + O -0.61111619560813 -0.53775603052207 1.25757608260566 + N -1.99532633802345 0.04824093091273 -0.36912678824133 + H 1.63393638939928 0.68487173742700 0.85636651535628 + H 2.28063350465510 0.45191074703835 -0.79913458566762 + H 1.73193606911339 -0.95559543869057 0.16410020540654 + H -2.19560340149617 0.40895590542165 -1.29232883427739 + H -2.17369804272306 -0.58264883516144 1.18309316015051 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0315_s_+0.120_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0315_s_+0.120_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dc5ff012b49a8d34720ff254499b0856b77f47ca --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0315_s_+0.120_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0315_s_+0.120_sig_3.321_dft_opt E -284.231216257972 + C 1.55583377077582 0.09927097421095 -0.06310338486046 + O 0.27339472666127 0.27763951684341 -0.66568521450637 + C -0.77844982324397 -0.07138318149569 0.07533547302919 + O -0.60639047623409 -0.53941840746228 1.26061124899574 + N -1.99595523676114 0.04942650289701 -0.37172617682317 + H 1.63358308432811 0.68603164035342 0.85525945126364 + H 2.27610253932152 0.45153063282152 -0.80157417985527 + H 1.73064616412027 -0.95510798015118 0.16466467470408 + H -2.18668910152086 0.41169650868601 -1.29638447936010 + H -2.20500434054695 -0.59554806730317 1.20945689401272 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0316_s_+0.120_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0316_s_+0.120_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ce4e3f7ae75f22c0ba8336b3342ecb057eb79365 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0316_s_+0.120_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0316_s_+0.120_sig_3.392_dft_opt E -284.225117318068 + C 1.55324525618887 0.09934152033254 -0.06341933453060 + O 0.26974128130316 0.27644338058567 -0.66315280651294 + C -0.78191461567560 -0.07372327490023 0.08042103921736 + O -0.60206901011504 -0.54080480214944 1.26354699515665 + N -1.99647236426885 0.05038221448225 -0.37431628803656 + H 1.63321734959706 0.68693246454214 0.85427857701423 + H 2.27181041690826 0.45141741240416 -0.80375353683360 + H 1.72970187240432 -0.95470458883824 0.16484321838302 + H -2.17799317641223 0.41430205338253 -1.30022370792788 + H -2.23628301552995 -0.60801015924138 1.23564058287033 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0317_s_+0.120_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0317_s_+0.120_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..66aac10011feb10412a90b60de60256a52397a20 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0317_s_+0.120_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0317_s_+0.120_sig_3.462_dft_opt E -284.218924553298 + C 1.55083479509253 0.09942105653253 -0.06373894795413 + O 0.26628585261616 0.27532403331343 -0.66094409724113 + C -0.78513702889148 -0.07597090872644 0.08523049488845 + O -0.59791048612059 -0.54214541131073 1.26613038717785 + N -1.99692936429773 0.05138978041961 -0.37664984744758 + H 1.63267747964234 0.68777361166093 0.85335207616810 + H 2.26772614144183 0.45133798298604 -0.80584418445778 + H 1.72870023248751 -0.95430298217244 0.16508158001429 + H -2.16960168837772 0.41667481345891 -1.30375837576078 + H -2.26732414749284 -0.62034465446185 1.26171402011272 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0318_s_+0.120_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0318_s_+0.120_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2d7d70b3653f5c4cfdaf3cfe91870adc54b12be6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0318_s_+0.120_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0318_s_+0.120_sig_3.533_dft_opt E -284.212680728502 + C 1.54857638995925 0.09947788474162 -0.06406349117241 + O 0.26306232212670 0.27423932505103 -0.65896591692528 + C -0.78814498629579 -0.07810871210000 0.08976589387234 + O -0.59404522147615 -0.54329374802317 1.26849726974945 + N -1.99732837084695 0.05227740888167 -0.37883901579964 + H 1.63204269657503 0.68839299746211 0.85256077385755 + H 2.26389604841047 0.45144510848462 -0.80772991103625 + H 1.72784369729366 -0.95396577152729 0.16510552740744 + H -2.16155952328998 0.41880198524666 -1.30704709283889 + H -2.29827642225624 -0.63239020481727 1.28770582978568 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0319_s_+0.120_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0319_s_+0.120_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2982602cad97b65dd3c48ac9439fb0cb0d848557 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0319_s_+0.120_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0319_s_+0.120_sig_3.604_dft_opt E -284.206426452598 + C 1.54643833885175 0.09957559300549 -0.06439967805606 + O 0.26000061739780 0.27311651380387 -0.65711785940488 + C -0.79098840409985 -0.08027117276691 0.09414549561407 + O -0.59052396593183 -0.54462863211572 1.27065350819149 + N -1.99764318171443 0.05313692664322 -0.38087777848600 + H 1.63147043171461 0.68923524399804 0.85163934038081 + H 2.26021194895996 0.45144551208235 -0.80966471839805 + H 1.72706378216944 -0.95354977190943 0.16530256830521 + H -2.15362367742566 0.42101915499329 -1.31003746991334 + H -2.32922250432179 -0.64435868923421 1.31349804716675 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0320_s_+0.120_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0320_s_+0.120_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4633260ad4de5ff7ee1b23c14e2f492bfa39c96e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0320_s_+0.120_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0320_s_+0.120_sig_3.675_dft_opt E -284.200198935767 + C 1.54447191566652 0.09961489707940 -0.06476934149251 + O 0.25711187789062 0.27223473028943 -0.65526048698239 + C -0.79366889569450 -0.08219321338076 0.09848959383158 + O -0.58737860850437 -0.54537053061609 1.27293775582655 + N -1.99784063475934 0.05376087708243 -0.38290471402150 + H 1.63100500804711 0.68945265119569 0.85104563544811 + H 2.25667792061379 0.45187717681193 -0.81141350762513 + H 1.72647226167956 -0.95333389170432 0.16478841938275 + H -2.14601320303156 0.42263916531751 -1.31300325085961 + H -2.36019671560781 -0.65600216307524 1.33914081889215 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0321_s_+0.120_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0321_s_+0.120_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..46fb0b27b655829ce342966ae7c136639e1a2691 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0321_s_+0.120_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0321_s_+0.120_sig_3.746_dft_opt E -284.194012847539 + C 1.54261416138622 0.09966027781518 -0.06514424412686 + O 0.25437748368338 0.27150953486077 -0.65349803461846 + C -0.79618920403389 -0.08399087561079 0.10270992926117 + O -0.58447418917080 -0.54599068568101 1.27511125382853 + N -1.99796281070075 0.05432133202633 -0.38482474882761 + H 1.63063095208073 0.68963984770709 0.85046663830777 + H 2.25332027093891 0.45226554353249 -0.81311764172055 + H 1.72584991206348 -0.95313720185516 0.16424375467560 + H -2.13866370273147 0.42410919492045 -1.31577920916640 + H -2.39109106031579 -0.66764311001534 1.36457069628682 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0322_s_+0.120_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0322_s_+0.120_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..54c3b950819c8e098b931aeb2dee31e09d6bd1eb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0322_s_+0.120_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0322_s_+0.120_sig_3.817_dft_opt E -284.187881855228 + C 1.54090197674042 0.09965459362195 -0.06554103809741 + O 0.25180435933793 0.27096891948793 -0.65177287139827 + C -0.79856581604160 -0.08558783374611 0.10684973112922 + O -0.58185489225606 -0.54614281976994 1.27736607511553 + N -1.99799380487498 0.05471824284226 -0.38670691019797 + H 1.63030498188177 0.68931192251629 0.85016680222798 + H 2.25011946759072 0.45301668336167 -0.81462875042808 + H 1.72538970323008 -0.95310389606425 0.16313510178831 + H -2.13166409934891 0.42508054985800 -1.31851457843589 + H -2.42197038605938 -0.67901178600779 1.38986856599658 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0323_s_+0.120_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0323_s_+0.120_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..13e2cea7057c28034ecc99969ad445a6a80ad4cc --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0323_s_+0.120_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0323_s_+0.120_sig_3.887_dft_opt E -284.181825037355 + C 1.53925328066043 0.09972823449836 -0.06587142873782 + O 0.24945002013765 0.27027898173498 -0.65038462963821 + C -0.80075100773294 -0.08732707169076 0.11063351062134 + O -0.57935639313189 -0.54690299121011 1.27909166221382 + N -1.99800183331306 0.05518034990558 -0.38840415747944 + H 1.62994481197399 0.68977059586663 0.84948649970174 + H 2.24720028107983 0.45317266642512 -0.81618701728489 + H 1.72478523269225 -0.95283575810893 0.16294233398373 + H -2.12501765803048 0.42666344738363 -1.32075431879128 + H -2.45269924733578 -0.69057107110452 1.41495919921100 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0324_s_+0.120_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0324_s_+0.120_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e6bbc74dd303855609a2f2cada02618f05d26007 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0324_s_+0.120_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0324_s_+0.120_sig_3.958_dft_opt E -284.175861419200 + C 1.53771029295820 0.09981434398895 -0.06621640560772 + O 0.24718875985630 0.26966392976106 -0.64906473319666 + C -0.80279224228939 -0.08896945062096 0.11430551003574 + O -0.57703908532608 -0.54763847923385 1.28073438118140 + N -1.99800179738443 0.05571929837034 -0.38994139802741 + H 1.62964426426184 0.69026506851395 0.84877564184610 + H 2.24440295540457 0.45327973788116 -0.81775570678314 + H 1.72418040997246 -0.95256200462843 0.16277124604507 + H -2.11856892041532 0.42809779716622 -1.32285128711753 + H -2.48334207273816 -0.70218058009846 1.43987649112415 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0325_s_+0.120_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0325_s_+0.120_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..995aa9a28d6777be79c5e45dbf9518cf953a71ab --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0325_s_+0.120_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0325_s_+0.120_sig_4.029_dft_opt E -284.170002615495 + C 1.53626099434093 0.09991183491773 -0.06656366004015 + O 0.24504330738704 0.26909316790763 -0.64780019264847 + C -0.80470868945067 -0.09056582741806 0.11790814725757 + O -0.57492580358113 -0.54836946715197 1.28231779155051 + N -1.99793998374541 0.05625804153368 -0.39139531085552 + H 1.62944614822407 0.69085109431033 0.84800665843750 + H 2.24172364607694 0.45329424199671 -0.81934855198599 + H 1.72359207026250 -0.95226797426745 0.16268348630709 + H -2.11235681458982 0.42951469367802 -1.32478317096357 + H -2.51394753462445 -0.71382184820662 1.46457057194104 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0326_s_+0.120_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0326_s_+0.120_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..59166931dbf29569b10099e641e5ed8ebddca1b1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0326_s_+0.120_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0326_s_+0.120_sig_4.100_dft_opt E -284.164257898601 + C 1.53490879918486 0.10013643155187 -0.06686020903990 + O 0.24308509804381 0.26822614375626 -0.64684414918138 + C -0.80640824216264 -0.09246157464691 0.12121736864383 + O -0.57293683259254 -0.55011591563998 1.28333433613389 + N -1.99784214716956 0.05712722528778 -0.39260296132963 + H 1.62933110983030 0.69267395797313 0.84658114175894 + H 2.23928244044313 0.45241977638953 -0.82122179871411 + H 1.72285899463327 -0.95158199846528 0.16400530590706 + H -2.10660484019282 0.43180544252585 -1.32615001808287 + H -2.54446888631781 -0.72585262203225 1.48895011130417 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0327_s_+0.240_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0327_s_+0.240_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3366009e2fbf04cd5f67d4abc011c30c39ca76a0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0327_s_+0.240_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0327_s_+0.240_sig_2.400_dft_opt E -284.264178534898 + C 1.60372889448364 0.10124297143985 -0.06309646331850 + O 0.34621473421797 0.30482744869346 -0.72405183740625 + C -0.71689518401813 -0.02505250565538 -0.03071213439976 + O -0.70237545051045 -0.51171818310723 1.18752896945198 + N -1.97611692617007 0.02626492744867 -0.31145370359131 + H 1.64364458309009 0.68249473846107 0.86034955857016 + H 2.35938703265991 0.44679541311143 -0.76712489833420 + H 1.74520286245217 -0.95799091554248 0.16164543813480 + H -2.28464467750704 0.37191738559171 -1.21374171328044 + H -1.74089058169807 -0.44643137954110 0.89835078527353 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0328_s_+0.240_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0328_s_+0.240_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e49c5b337812d8b24f47cd441c980da15abb1d2c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0328_s_+0.240_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0328_s_+0.240_sig_2.471_dft_opt E -284.270016366583 + C 1.59726898164901 0.10092998606533 -0.06234325069747 + O 0.33691828798061 0.30160364130853 -0.71703876770895 + C -0.72531239075129 -0.03022754357495 -0.01952450526595 + O -0.69036130951517 -0.51679831561667 1.19737494717104 + N -1.98080838223112 0.02871819143900 -0.31723363138633 + H 1.64183441915349 0.68399010181236 0.85985580489947 + H 2.34925892572185 0.44598785280722 -0.77066972613146 + H 1.74200252585883 -0.95759096998172 0.16409805042145 + H -2.27492900423503 0.37726840439037 -1.22271774450777 + H -1.77159483443118 -0.46149443764947 0.92899095190597 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0329_s_+0.240_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0329_s_+0.240_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e0240bcd0287d887b31b6159d56be4a44f4ce9eb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0329_s_+0.240_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0329_s_+0.240_sig_2.542_dft_opt E -284.273360617939 + C 1.59146066026764 0.10022681690737 -0.06216763553856 + O 0.32847958565785 0.29902152817309 -0.71025572852052 + C -0.73312373692620 -0.03429065489764 -0.00885443633330 + O -0.67940970671953 -0.51793627561713 1.20753114118997 + N -1.98475026445241 0.03004138491940 -0.32332853950865 + H 1.64004861148752 0.68176108048191 0.86090841070152 + H 2.33986417927496 0.44777592452389 -0.77322916319582 + H 1.74048127653425 -0.95821652326389 0.16245083527737 + H -2.26473659830033 0.37980803740943 -1.23239657709250 + H -1.80245392522375 -0.47423117793642 0.95998536612049 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0330_s_+0.240_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0330_s_+0.240_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a2277081fe5358aedf6a07f8dbf856e93286eea9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0330_s_+0.240_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0330_s_+0.240_sig_2.612_dft_opt E -284.274667059387 + C 1.58625055655998 0.09989683349403 -0.06193925001020 + O 0.32082610566140 0.29633677169995 -0.70430912318196 + C -0.74020942208246 -0.03841875851114 0.00073831672983 + O -0.66907897501735 -0.52083827346727 1.21581933348562 + N -1.98798413199175 0.03210587201194 -0.32874405945013 + H 1.63867849101099 0.68184959648290 0.86075519402590 + H 2.33124341590332 0.44822789291815 -0.77633202340238 + H 1.73863730008466 -0.95813324093728 0.16279007509724 + H -2.25444717764897 0.38361470953435 -1.24087879973131 + H -1.83322085507982 -0.48799817072564 0.99024389153738 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0331_s_+0.240_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0331_s_+0.240_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f0c909d1728a654d808f5c2a78814e4ba117add7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0331_s_+0.240_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0331_s_+0.240_sig_2.683_dft_opt E -284.274309116092 + C 1.58147356221795 0.09959749903470 -0.06180590168561 + O 0.31386966047842 0.29372007702485 -0.69904895161342 + C -0.74670766232012 -0.04225969593206 0.00941125181201 + O -0.65937328592748 -0.52338101472642 1.22307893160586 + N -1.99075188497599 0.03410842501330 -0.33376626269889 + H 1.63724253780470 0.68191198774241 0.86055009273066 + H 2.32336315594255 0.44876094205194 -0.77914612958745 + H 1.73706902149191 -0.95803153727068 0.16300510245402 + H -2.24426155753472 0.38723205200682 -1.24872428124341 + H -1.86389535767723 -0.50148897134488 1.02030623332623 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0332_s_+0.240_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0332_s_+0.240_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f9b87783a449710c8ce2da4b6162d1ffe66a9545 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0332_s_+0.240_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0332_s_+0.240_sig_2.754_dft_opt E -284.272604508124 + C 1.57701697923636 0.09930326305706 -0.06175085373016 + O 0.30749547751661 0.29125294706568 -0.69454416799826 + C -0.75267662407581 -0.04580408494438 0.01719207852214 + O -0.65010596050207 -0.52546185746965 1.22939363137466 + N -1.99321214693513 0.03587037227286 -0.33837017467259 + H 1.63552974515793 0.68176783571564 0.86041902142948 + H 2.31617526758452 0.44945873096871 -0.78153568249927 + H 1.73561016942439 -0.95797613235885 0.16296550875096 + H -2.23429849060157 0.39054597552948 -1.25592683049879 + H -1.89432192930523 -0.51459952673656 1.05032062442183 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0333_s_+0.240_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0333_s_+0.240_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8026694bd5c0b8084bf8391d9a0c409d1c833c79 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0333_s_+0.240_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0333_s_+0.240_sig_2.825_dft_opt E -284.269825478771 + C 1.57301082822582 0.09895087177301 -0.06172680830269 + O 0.30161572200361 0.28866254760154 -0.69029592673468 + C -0.75831348014271 -0.04926873277824 0.02449761806890 + O -0.64176707106092 -0.52668079993224 1.23535148213110 + N -1.99535285943760 0.03759170523783 -0.34271653130182 + H 1.63381634728692 0.68149891831961 0.86029921782840 + H 2.30928700420416 0.45043398216199 -0.78391553750315 + H 1.73460851623477 -0.95804256027362 0.16247932146058 + H -2.22408174863345 0.39379942945434 -1.26273426503132 + H -1.92488785068060 -0.52780197556422 1.07992924918469 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0334_s_+0.240_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0334_s_+0.240_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5c2fb3357a3c6e4594fee6f5adcc6b9a0220ed58 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0334_s_+0.240_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0334_s_+0.240_sig_2.896_dft_opt E -284.266193458092 + C 1.56918882628213 0.09890590950719 -0.06181055083293 + O 0.29610351553428 0.28677367880055 -0.68620348931242 + C -0.76357463563273 -0.05238807442523 0.03142298150811 + O -0.63404433251483 -0.52913871534027 1.24029818238904 + N -1.99715693099646 0.03918661059984 -0.34681946352156 + H 1.63301220452430 0.68221946193994 0.85960569880733 + H 2.30306564450423 0.45043772585351 -0.78653027420833 + H 1.73316838002559 -0.95765755977378 0.16302570537561 + H -2.21434885196306 0.39715503956248 -1.26885342169237 + H -1.95541423206346 -0.54113892492423 1.10914842868752 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0335_s_+0.240_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0335_s_+0.240_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..32e6d2f463482bf5bbb4029dcc89edc5b7414ebd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0335_s_+0.240_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0335_s_+0.240_sig_2.967_dft_opt E -284.261858302541 + C 1.56559640207114 0.09902576108804 -0.06185131457217 + O 0.29090271484071 0.28502516835227 -0.68248525820898 + C -0.76844109408195 -0.05545358712199 0.03791153421288 + O -0.62669531412281 -0.53238897853584 1.24436952330380 + N -1.99883674977371 0.04071812287549 -0.35061406949773 + H 1.63245522570510 0.68397949902640 0.85837919180949 + H 2.29725564021362 0.44966947097204 -0.78935296989540 + H 1.73140672709281 -0.95696349151069 0.16458046236435 + H -2.20475148801197 0.40106664126370 -1.27426487062066 + H -1.98568733293295 -0.55475355300944 1.13798203750442 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0336_s_+0.240_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0336_s_+0.240_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fa7706801025c89bb4687c1c1026027493f46fef --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0336_s_+0.240_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0336_s_+0.240_sig_3.037_dft_opt E -284.256936855949 + C 1.56230266054329 0.09910586131999 -0.06199243786207 + O 0.28603374933021 0.28438436939486 -0.67846428753356 + C -0.77311891111562 -0.05861465530925 0.04407898338369 + O -0.62020462532042 -0.53433408016961 1.24851060955639 + N -2.00017514796076 0.04181611956918 -0.35432708889232 + H 1.63245518182032 0.68445258521241 0.85781592241733 + H 2.29168673997268 0.44968337069136 -0.79191796357200 + H 1.72982194898077 -0.95664139029293 0.16457544211920 + H -2.19526869608191 0.40355475313034 -1.27970516378423 + H -2.01617002916857 -0.56760495514635 1.16680796466757 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0337_s_+0.240_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0337_s_+0.240_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4c9e6603215d86e0b90e0b0e9a1464b0b1ee655a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0337_s_+0.240_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0337_s_+0.240_sig_3.108_dft_opt E -284.251566756033 + C 1.55922419415837 0.09913966015481 -0.06213176009222 + O 0.28151597584090 0.28295109072217 -0.67513723942544 + C -0.77752480940958 -0.06126117964453 0.04991166011489 + O -0.61402507703308 -0.53620806397161 1.25214857879117 + N -2.00143048683962 0.04321488727095 -0.35761075269115 + H 1.63199885708411 0.68547747954512 0.85690242327050 + H 2.28646440187034 0.44941366475476 -0.79443391027149 + H 1.72850587044496 -0.95620759512255 0.16522094567394 + H -2.18603531034902 0.40650845659465 -1.28450455570987 + H -2.04635646846738 -0.58107143760377 1.19515530203967 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0338_s_+0.240_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0338_s_+0.240_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c94525a38b55dcdbbf08fe322171b146edc4836 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0338_s_+0.240_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0338_s_+0.240_sig_3.179_dft_opt E -284.245851221240 + C 1.55632007699849 0.09909972174190 -0.06230422156422 + O 0.27733840927441 0.28122946717324 -0.67225812562422 + C -0.78167916252361 -0.06387014226043 0.05529027800193 + O -0.60823956144385 -0.53779171094292 1.25540989485934 + N -2.00257063255519 0.04447877992951 -0.36067440106454 + H 1.63113494154012 0.68603326330692 0.85624527440476 + H 2.28157061795688 0.44967319243535 -0.79652975194578 + H 1.72767804302260 -0.95588634715805 0.16540347742871 + H -2.17711875614459 0.40919917907696 -1.28894824188826 + H -2.07640867602525 -0.59382841240248 1.22355639159228 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0339_s_+0.240_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0339_s_+0.240_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f32782812ae188b250e395aba24a8a4e92e0b83c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0339_s_+0.240_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0339_s_+0.240_sig_3.250_dft_opt E -284.239875268945 + C 1.55362361849097 0.09909404603275 -0.06249223986211 + O 0.27342322321432 0.27961313636088 -0.66958216449090 + C -0.78558657450461 -0.06635874763406 0.06041213459718 + O -0.60291408243087 -0.53934585762483 1.25834327256011 + N -2.00357350616369 0.04572649782086 -0.36352290498576 + H 1.63038349058743 0.68672400995014 0.85550552666743 + H 2.27695987731907 0.44982817760035 -0.79861591387569 + H 1.72688155540439 -0.95552612948108 0.16567933213656 + H -2.16846598016692 0.41178710402983 -1.29303912313024 + H -2.10639591915010 -0.60660112265485 1.25169267758342 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0340_s_+0.240_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0340_s_+0.240_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f8bf58b34b515b7d0c945d4176ff2dd59e46db91 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0340_s_+0.240_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0340_s_+0.240_sig_3.321_dft_opt E -284.233714868939 + C 1.55109072284869 0.09915446400364 -0.06266218749461 + O 0.26973778451237 0.27841028953972 -0.66698007434506 + C -0.78928316787766 -0.06866293981367 0.06529770394362 + O -0.59796023598660 -0.54087296697781 1.26095135910735 + N -2.00446803869245 0.04691979616441 -0.36619533901753 + H 1.62999958249275 0.68776084595728 0.85458008402845 + H 2.27264554200888 0.44951060503684 -0.80079414928144 + H 1.72578934551735 -0.95509417204440 0.16631149770366 + H -2.16011108665237 0.41435057009525 -1.29677884442938 + H -2.13624575407094 -0.61973879196127 1.27943056298492 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0341_s_+0.240_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0341_s_+0.240_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..30e24d1fbbc7e6fce8e0bdd5f5e194b66e88d987 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0341_s_+0.240_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0341_s_+0.240_sig_3.392_dft_opt E -284.227431826577 + C 1.54868023499158 0.09927764585256 -0.06279740878273 + O 0.26630107627970 0.27754147411384 -0.66447122134372 + C -0.79280084033394 -0.07089831498824 0.06983465014413 + O -0.59334135006912 -0.54248984181304 1.26315823704894 + N -2.00527984220892 0.04797377152023 -0.36875391849475 + H 1.62990724867837 0.68916392600503 0.85347801974118 + H 2.26866987087832 0.44872312521199 -0.80297153114374 + H 1.72444926952330 -0.95457623494546 0.16735404657404 + H -2.15202410967837 0.41705239520919 -1.30015727252555 + H -2.16596414986091 -0.63303928806608 1.30685123248221 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0342_s_+0.240_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0342_s_+0.240_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bb8e8b6eed141a293b6b6c179650f13cea964492 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0342_s_+0.240_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0342_s_+0.240_sig_3.462_dft_opt E -284.221070020558 + C 1.54643862743659 0.09938703418665 -0.06296914493843 + O 0.26302847617692 0.27670414669080 -0.66211986385574 + C -0.79613980172571 -0.07296510122427 0.07429738651356 + O -0.58911239989473 -0.54386313499802 1.26528404106815 + N -2.00599274621768 0.04904463663125 -0.37110898000282 + H 1.62983935295980 0.69043563784706 0.85240901006886 + H 2.26482372298994 0.44805925281532 -0.80513914282404 + H 1.72323499361000 -0.95410303780091 0.16820796263646 + H -2.14410461331161 0.41946710427367 -1.30332888251353 + H -2.19563001702354 -0.64631294672154 1.33407202224753 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0343_s_+0.240_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0343_s_+0.240_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4097cf11d2da7c7ad8d45f1cec769839c6cceebf --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0343_s_+0.240_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0343_s_+0.240_sig_3.533_dft_opt E -284.214658289464 + C 1.54437101534638 0.09926982297795 -0.06326562513117 + O 0.25995005456140 0.27549898837944 -0.65998838684005 + C -0.79932669502401 -0.07482217747997 0.07874390259985 + O -0.58536202689741 -0.54407996824973 1.26777864151563 + N -2.00657857644124 0.04971640981309 -0.37350350227492 + H 1.62914061346229 0.68989858960365 0.85229137311687 + H 2.26102882533693 0.44912359462066 -0.80662498864877 + H 1.72304948585423 -0.95412782446616 0.16706023813368 + H -2.13631058179119 0.42075136791590 -1.30671039884442 + H -2.22539374070737 -0.65811174121482 1.36160758887330 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0344_s_+0.240_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0344_s_+0.240_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0cfaaf0544a2cd689ed971878ffd9d8f766abf3e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0344_s_+0.240_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0344_s_+0.240_sig_3.604_dft_opt E -284.208234604964 + C 1.54243937540263 0.09908381550338 -0.06360424405237 + O 0.25705996174920 0.27428269029190 -0.65800543858740 + C -0.80234317838198 -0.07656035915489 0.08304473100651 + O -0.58195910495844 -0.54385071587995 1.27027257796843 + N -2.00706447503947 0.05012860346053 -0.37586735423560 + H 1.62824642042909 0.68864064582799 0.85257398787880 + H 2.25739487917318 0.45083973554000 -0.80777787369949 + H 1.72321518065052 -0.95434297813084 0.16512555979010 + H -2.12870592148099 0.42153424557988 -1.31004744630218 + H -2.25514297424372 -0.66924085963800 1.38917347493318 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0345_s_+0.240_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0345_s_+0.240_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..51d737bea65dd0d44d20e24da7f4a441daebc2e0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0345_s_+0.240_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0345_s_+0.240_sig_3.675_dft_opt E -284.201837911811 + C 1.54060748932642 0.09902234216591 -0.06387762339051 + O 0.25434474521752 0.27342623033462 -0.65614378525914 + C -0.80517397416187 -0.07820715505925 0.08708263952922 + O -0.57872521193810 -0.54405673967844 1.27230688169072 + N -2.00751812442234 0.05069416357949 -0.37797670988021 + H 1.62775616389793 0.68832659444293 0.85236471052132 + H 2.25404708714378 0.45158749116643 -0.80918855134575 + H 1.72284064634786 -0.95431728907983 0.16423958317066 + H -2.12148719206401 0.42270277226973 -1.31292465218167 + H -2.28467911464721 -0.68116221574160 1.41628482164536 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0346_s_+0.240_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0346_s_+0.240_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..44a48c065d77d6be80124c65cbde973a3a71e0b8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0346_s_+0.240_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0346_s_+0.240_sig_3.746_dft_opt E -284.195493252850 + C 1.53887329777684 0.09903191590011 -0.06410301738680 + O 0.25181295527160 0.27290190820373 -0.65442324449599 + C -0.80782015258917 -0.07972770709866 0.09083750529791 + O -0.57566022704961 -0.54441881128299 1.27398291394121 + N -2.00794676944882 0.05129577729602 -0.37988578930082 + H 1.62752105435701 0.68853472915885 0.85189598061934 + H 2.25098988551082 0.45171029399265 -0.81068294092132 + H 1.72206998830695 -0.95417491180060 0.16397626369183 + H -2.11463628326293 0.42401891627215 -1.31545898939281 + H -2.31401548497269 -0.69355161064125 1.44309016164745 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0347_s_+0.240_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0347_s_+0.240_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..29a06f1cd9477233a099bcb74a095067ba6d2238 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0347_s_+0.240_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0347_s_+0.240_sig_3.817_dft_opt E -284.189216294247 + C 1.53725282778709 0.09907369195953 -0.06433042080008 + O 0.24942552346807 0.27246531357018 -0.65278135218987 + C -0.81032371768063 -0.08120371936785 0.09446212996487 + O -0.57288073594997 -0.54485798304210 1.27551912853343 + N -2.00831977690815 0.05190888967335 -0.38165741360489 + H 1.62743660396511 0.68895667352235 0.85130083008998 + H 2.24808769554717 0.45163463187247 -0.81224277959057 + H 1.72126633914448 -0.95397597619282 0.16391824382017 + H -2.10797817115859 0.42536372607843 -1.31776669448213 + H -2.34332129221458 -0.70604637747353 1.46967023875910 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0348_s_+0.240_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0348_s_+0.240_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ac9791533deaf4c9c8cd215606ab6057b9d131c3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0348_s_+0.240_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0348_s_+0.240_sig_3.887_dft_opt E -284.183017488304 + C 1.53573289540854 0.09912887092901 -0.06449821396275 + O 0.24723698592864 0.27170866207093 -0.65118955772028 + C -0.81285825154110 -0.08284662132062 0.09794738122613 + O -0.57032454970619 -0.54572203515272 1.27683238305971 + N -2.00857713287262 0.05273089324015 -0.38329235589270 + H 1.62729029957051 0.68974320828445 0.85054925713065 + H 2.24528069055462 0.45154266927017 -0.81377635524951 + H 1.72077243182480 -0.95371559359171 0.16395580132647 + H -2.10158522461799 0.42681415275562 -1.31984825594135 + H -2.37260428494922 -0.71828058688528 1.49609311572362 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0349_s_+0.240_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0349_s_+0.240_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..21eb07c0b42fd0c2da4c875e1ee9ed6fb8b58d67 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0349_s_+0.240_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0349_s_+0.240_sig_3.958_dft_opt E -284.176900078530 + C 1.53432864361323 0.09917003652167 -0.06475494779501 + O 0.24513066341726 0.27075763018570 -0.64989189585399 + C -0.81508230668115 -0.08448410731262 0.10133751128022 + O -0.56804167220397 -0.54651552112106 1.27810956931806 + N -2.00881818279453 0.05343160445341 -0.38483993092084 + H 1.62692771940368 0.69017535820885 0.84995761887131 + H 2.24258916874858 0.45183421212490 -0.81518734055334 + H 1.72057513266094 -0.95344987086227 0.16382471960756 + H -2.09537909966520 0.42818597917908 -1.32178412853705 + H -2.40190356399885 -0.73013707327767 1.52251553038309 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0350_s_+0.240_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0350_s_+0.240_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..40a0236ce7d4c9f71abca3ba454d96065429d1c3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0350_s_+0.240_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0350_s_+0.240_sig_4.029_dft_opt E -284.170900405143 + C 1.53300810394078 0.09917896480554 -0.06502244216024 + O 0.24315385159600 0.26986050337747 -0.64872792307776 + C -0.81717007420152 -0.08600150103048 0.10459599673660 + O -0.56592484563801 -0.54705282151072 1.27934305208594 + N -2.00901756307801 0.05401028010850 -0.38631552130296 + H 1.62646513957499 0.69028019788331 0.84955793502195 + H 2.24004596546027 0.45238109279986 -0.81640665420581 + H 1.72048212503955 -0.95328026221383 0.16336254419597 + H -2.08942556342079 0.42928479841366 -1.32364086417762 + H -2.43109973657327 -0.74175405243332 1.54889813928392 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0351_s_+0.240_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0351_s_+0.240_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..420e1d3c4be6b7b24c9033b33cf99bdccb62e1f9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0351_s_+0.240_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0351_s_+0.240_sig_4.100_dft_opt E -284.165025956831 + C 1.53176641136633 0.09923082314849 -0.06526155455004 + O 0.24129756273401 0.26932793584457 -0.64757999327951 + C -0.81911770301755 -0.08737100515671 0.10771602550058 + O -0.56394762300734 -0.54754028222335 1.28045269326973 + N -2.00918653981272 0.05455922802962 -0.38768965483314 + H 1.62631105510562 0.69070644943225 0.84898104482587 + H 2.23770023683455 0.45243340827613 -0.81773004060562 + H 1.72003978906098 -0.95306295452195 0.16328216952203 + H -2.08378445929892 0.43042164953046 -1.32530075402725 + H -2.46015723476497 -0.75378976755952 1.57498644167734 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0352_s_+0.360_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0352_s_+0.360_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..01215ebacfc44a15853fa2d2683e55adf74c0f07 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0352_s_+0.360_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0352_s_+0.360_sig_2.400_dft_opt E -284.267668864723 + C 1.59876432165241 0.10127111766840 -0.06431790708471 + O 0.34222510920763 0.30674138092235 -0.72548894559946 + C -0.72469777819354 -0.02230423525285 -0.03621122355281 + O -0.69866326969571 -0.51110630889144 1.19168255582205 + N -1.97924607162930 0.02311273735638 -0.30616670020619 + H 1.64020022931807 0.68152610343434 0.85984680627117 + H 2.35535573430174 0.44702506532300 -0.76725740300800 + H 1.74074846026222 -0.95835360168578 0.15896431517816 + H -2.26214330324897 0.37251255388247 -1.21694116321950 + H -1.68895262797455 -0.46438072105686 0.95179985999930 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0353_s_+0.360_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0353_s_+0.360_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6496a17d09a09be5c65ab71791e7754b6c157da1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0353_s_+0.360_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0353_s_+0.360_sig_2.471_dft_opt E -284.274635403802 + C 1.59241051362344 0.10048703103358 -0.06360307395360 + O 0.33288395506446 0.30292040747019 -0.71841791915126 + C -0.73335150902702 -0.02734217095503 -0.02489102299434 + O -0.68651263309421 -0.51397805111339 1.20242356678635 + N -1.98432265544768 0.02515323508468 -0.31219770278652 + H 1.63735669030271 0.68039402427506 0.86069974311471 + H 2.34497950403488 0.44842856048027 -0.76988500793746 + H 1.73876700017655 -0.95883464830868 0.15869493149654 + H -2.25149968930173 0.37630499065132 -1.22656406952235 + H -1.71841443633141 -0.47778973801800 0.98385226304792 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0354_s_+0.360_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0354_s_+0.360_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e66ca8dd67c07f574dcfa71459fb39fe2135a27f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0354_s_+0.360_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0354_s_+0.360_sig_2.542_dft_opt E -284.278806503805 + C 1.58672692632524 0.09975111183374 -0.06314565441787 + O 0.32457235330183 0.29942804288324 -0.71194415783294 + C -0.74124438756325 -0.03177040230646 -0.01456569930796 + O -0.67517601316962 -0.51602494321723 1.21201216584384 + N -1.98855407187743 0.02713208764691 -0.31814230035058 + H 1.63516315345548 0.67886721296975 0.86156931416251 + H 2.33549049919528 0.45013791851200 -0.77241253603768 + H 1.73758306554798 -0.95931463031798 0.15784807009764 + H -2.24091230586534 0.37951397097929 -1.23580060467526 + H -1.74788005255016 -0.49070591678326 1.01558825591830 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0355_s_+0.360_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0355_s_+0.360_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a24cf36f3c3165f060319047cfb71e7ded8999b1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0355_s_+0.360_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0355_s_+0.360_sig_2.612_dft_opt E -284.280687286601 + C 1.58150568366179 0.09946439854417 -0.06273382001068 + O 0.31697953664167 0.29673695733295 -0.70607074930550 + C -0.74844718704220 -0.03594187341585 -0.00529447416379 + O -0.66425906687768 -0.51936762172411 1.21973589822966 + N -1.99220040381696 0.02927694118942 -0.32353603395794 + H 1.63378946172378 0.67954367138133 0.86126430296533 + H 2.32704319645028 0.45003499819220 -0.77543127180142 + H 1.73541489996191 -0.95909215877989 0.15901795036311 + H -2.23045552694469 0.38375927765299 -1.24381163319725 + H -1.77702013775791 -0.50507762557320 1.04653758197847 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0356_s_+0.360_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0356_s_+0.360_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..003f81c4bc532f8c71b517c525ace2300fdccd9b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0356_s_+0.360_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0356_s_+0.360_sig_2.683_dft_opt E -284.280705894435 + C 1.57670199198022 0.09935797257625 -0.06237537156166 + O 0.31005991981160 0.29429750806909 -0.70083804583451 + C -0.75506695440038 -0.03985155309139 0.00306210348517 + O -0.65391408811107 -0.52300826785832 1.22620314693026 + N -1.99539079291178 0.03150383869074 -0.32847449294391 + H 1.63272983487103 0.68116488913814 0.86040892342522 + H 2.31938107290106 0.44918147894301 -0.77853964897011 + H 1.73306163125506 -0.95856417836212 0.16105632534266 + H -2.22025633116873 0.38836281898390 -1.25094103962834 + H -1.80596037412701 -0.51996093428930 1.07704042725523 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0357_s_+0.360_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0357_s_+0.360_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92d4dd0d0db409f5aa769cae246fd74a7fc4436e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0357_s_+0.360_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0357_s_+0.360_sig_2.754_dft_opt E -284.279221539378 + C 1.57229203115131 0.09925303338604 -0.06210889357326 + O 0.30374132807720 0.29191663201763 -0.69614425590234 + C -0.76120005577256 -0.04348217714851 0.01067730100985 + O -0.64429858021609 -0.52617218712718 1.23189413988776 + N -1.99821633831199 0.03358799264795 -0.33310116751614 + H 1.63166329777427 0.68262213740611 0.85956440032458 + H 2.31232708332794 0.44850791640796 -0.78140219129612 + H 1.73105252153484 -0.95807026572529 0.16280249486162 + H -2.21029549964437 0.39268164995518 -1.25753522925149 + H -1.83486224302054 -0.53452964561989 1.10740788285552 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0358_s_+0.360_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0358_s_+0.360_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6387f9922d948faf877e976abeb3eca56af665ce --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0358_s_+0.360_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0358_s_+0.360_sig_2.825_dft_opt E -284.276533056552 + C 1.56830126978886 0.09923096661420 -0.06196962858399 + O 0.29781769928356 0.28960823873600 -0.69153169103591 + C -0.76701600162425 -0.04702623661011 0.01801571510468 + O -0.63583241150516 -0.52931826173048 1.23716929579081 + N -2.00065450953999 0.03559471161129 -0.33753550724187 + H 1.63104488951031 0.68428627129967 0.85849204357522 + H 2.30557509229736 0.44787159997253 -0.78451012295679 + H 1.72945479560381 -0.95747980406492 0.16442054489487 + H -2.20015898765296 0.39693309585278 -1.26373138467592 + H -1.86413631076153 -0.54900233428096 1.13747816892890 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0359_s_+0.360_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0359_s_+0.360_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4c35fab3506766cceca308924342b2d3e8baaee3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0359_s_+0.360_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0359_s_+0.360_sig_2.896_dft_opt E -284.272882283891 + C 1.56458386678341 0.09912608014857 -0.06192597396909 + O 0.29235694536667 0.28731364266094 -0.68748221523188 + C -0.77239621674936 -0.05032864463834 0.02473530149725 + O -0.62787870802109 -0.53181110923339 1.24193654450590 + N -2.00282549838417 0.03713442917575 -0.34176269020956 + H 1.63007205839776 0.68508806801974 0.85784029964320 + H 2.29932885767869 0.44797864467935 -0.78705084532383 + H 1.72833530321863 -0.95710683465602 0.16511975361459 + H -2.19036074054801 0.40055496418280 -1.26953593925195 + H -1.89325280604252 -0.56242940403940 1.16775038332536 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0360_s_+0.360_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0360_s_+0.360_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f80a34529efd8694c1b1c2952964ddac48225b7b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0360_s_+0.360_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0360_s_+0.360_sig_2.967_dft_opt E -284.268471170347 + C 1.56115699229519 0.09887221723260 -0.06197846054443 + O 0.28736905319121 0.28518972792963 -0.68377904365118 + C -0.77746475927606 -0.05332055516724 0.03092538079954 + O -0.62048593449688 -0.53287930526910 1.24651013644451 + N -2.00470814380848 0.03832444992356 -0.34580185396145 + H 1.62888452380327 0.68465763784606 0.85780678235751 + H 2.29353473491506 0.44896505265396 -0.78900706909322 + H 1.72771476199975 -0.95709933280141 0.16455689949134 + H -2.18106788731117 0.40321369779080 -1.27507651962753 + H -1.92222926871188 -0.57521745103885 1.19803795898492 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0361_s_+0.360_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0361_s_+0.360_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d6615e7adf4aca2a7bcd20ee62aa95e539749051 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0361_s_+0.360_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0361_s_+0.360_sig_3.037_dft_opt E -284.263439614474 + C 1.55793582430385 0.09880534353292 -0.06197646771515 + O 0.28270729537175 0.28339476863848 -0.68033309653640 + C -0.78222979434992 -0.05612443714510 0.03670223706225 + O -0.61348679725356 -0.53468545621715 1.25023798919672 + N -2.00640888533096 0.03971439230712 -0.34944875148138 + H 1.62814962133618 0.68544173706108 0.85714706913932 + H 2.28816773615400 0.44888365162045 -0.79127061724901 + H 1.72658106379625 -0.95674901535264 0.16522052664868 + H -2.17203367523054 0.40631364686445 -1.27994944658572 + H -1.95095456159706 -0.58878995300962 1.22778258102070 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0362_s_+0.360_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0362_s_+0.360_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..250292d76a155f526b15d56532a532b61c8629d7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0362_s_+0.360_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0362_s_+0.360_sig_3.108_dft_opt E -284.257908333020 + C 1.55492993426162 0.09884206384612 -0.06195936150863 + O 0.27836067964849 0.28189366302058 -0.67709606593830 + C -0.78673397950333 -0.05870333028362 0.04211303925857 + O -0.60694769391399 -0.53671840349420 1.25337353843729 + N -2.00796211984125 0.04119828249744 -0.35275770324342 + H 1.62776072343928 0.68688161233721 0.85612886815862 + H 2.28319624806392 0.44815784199774 -0.79367752928773 + H 1.72517441093305 -0.95622377950186 0.16654847830830 + H -2.16328328130500 0.40952307017574 -1.28430800789831 + H -1.97951543308279 -0.60288370009514 1.25711285461360 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0363_s_+0.360_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0363_s_+0.360_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d58b5f6678b290fbad9b3ec724e65afa7afc0024 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0363_s_+0.360_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0363_s_+0.360_sig_3.179_dft_opt E -284.251998237870 + C 1.55214610197209 0.09883730930459 -0.06198694804577 + O 0.27425854113586 0.28199738717357 -0.67353025065887 + C -0.79100277198526 -0.06089250793127 0.04731128369017 + O -0.60095991347379 -0.53786775902254 1.25643016598719 + N -2.00933517729813 0.04243989560257 -0.35588710145640 + H 1.62790891439337 0.68674391563131 0.85601045929133 + H 2.27852062411727 0.44826761244936 -0.79562194231245 + H 1.72351680881043 -0.95619505846482 0.16605586343059 + H -2.15475042995961 0.41051918012816 -1.28909490256058 + H -2.00805714841224 -0.61589119737094 1.28667915323479 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0364_s_+0.360_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0364_s_+0.360_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..04741b5f9074a83b513e3d3551a2c57e6f71858e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0364_s_+0.360_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0364_s_+0.360_sig_3.250_dft_opt E -284.245812802273 + C 1.54957297062613 0.09879747432782 -0.06204930855679 + O 0.27048381912652 0.28063807825887 -0.67071362675324 + C -0.79504645760567 -0.06314131009969 0.05216226075965 + O -0.59543482948831 -0.53911193268274 1.25914762397629 + N -2.01060204889809 0.04365162027992 -0.35882099865505 + H 1.62745982371765 0.68738384126539 0.85538979105888 + H 2.27409784719752 0.44822127854020 -0.79760312589033 + H 1.72263587052622 -0.95590754279624 0.16644376946218 + H -2.14652539233503 0.41287511405427 -1.29298815137169 + H -2.03650508216693 -0.62925322244781 1.31585905777010 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0365_s_+0.360_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0365_s_+0.360_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0e21ca185695cbf41f8e5742f517b814e67ac8aa --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0365_s_+0.360_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0365_s_+0.360_sig_3.321_dft_opt E -284.239426418402 + C 1.54716512677635 0.09880731561905 -0.06210937141281 + O 0.26695791735484 0.27935688665478 -0.66811509574527 + C -0.79886817596010 -0.06533023635462 0.05672094296420 + O -0.59029674785239 -0.54047385136851 1.26146770265293 + N -2.01176619498775 0.04488131315822 -0.36151979260033 + H 1.62712044494228 0.68834860526171 0.85459182775508 + H 2.26996368057578 0.44790157608807 -0.79960094229235 + H 1.72171271824208 -0.95552435189910 0.16716498547880 + H -2.13858511676157 0.41530462925299 -1.29648692943863 + H -2.06482460102951 -0.64274099001259 1.34479027943839 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0366_s_+0.360_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0366_s_+0.360_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2bf1f5e20af24fcec4e2999cdfdaf6dc66467d4c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0366_s_+0.360_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0366_s_+0.360_sig_3.392_dft_opt E -284.232896995381 + C 1.54493885890475 0.09869905163946 -0.06225281244588 + O 0.26369080716730 0.27801912167889 -0.66564214682465 + C -0.80250680995058 -0.06737307439217 0.06107233110722 + O -0.58570572186595 -0.54113871116578 1.26384739934367 + N -2.01279252639413 0.04575430533320 -0.36423135599185 + H 1.62656699765552 0.68824153504034 0.85435067397492 + H 2.26603205982250 0.44853326221089 -0.80114825836188 + H 1.72138590317181 -0.95543752236167 0.16668361532201 + H -2.13075147292071 0.41705794861940 -1.30001640369300 + H -2.09323195099052 -0.65522728200257 1.37384378796944 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0367_s_+0.360_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0367_s_+0.360_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d93b46b32ad5999f6ed40cb4cd5e42322352396e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0367_s_+0.360_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0367_s_+0.360_sig_3.462_dft_opt E -284.226281688808 + C 1.54287872221171 0.09853972385781 -0.06240208595879 + O 0.26061305085575 0.27683423786068 -0.66311053263618 + C -0.80615759894531 -0.06923769069640 0.06543735976600 + O -0.58154092044890 -0.54138586108140 1.26628997947155 + N -2.01365410165563 0.04653992209000 -0.36679817320232 + H 1.62607303140516 0.68767073951331 0.85436023764401 + H 2.26210554615609 0.44963062699222 -0.80261174593739 + H 1.72130513058017 -0.95554781432065 0.16541709693166 + H -2.12298790392127 0.41816267761616 -1.30349243650603 + H -2.12162609303777 -0.66738072203173 1.40281651352750 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0368_s_+0.360_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0368_s_+0.360_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..65b3b5b080aab25f12cea346139eca753fcf7bea --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0368_s_+0.360_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0368_s_+0.360_sig_3.533_dft_opt E -284.219633313449 + C 1.54093367518145 0.09847716326963 -0.06255326263345 + O 0.25768062101660 0.27589491436199 -0.66085482856870 + C -0.80947437616815 -0.07095944662964 0.06951034545129 + O -0.57761381831699 -0.54182625735486 1.26832226275584 + N -2.01451005990430 0.04730601006993 -0.36915389033545 + H 1.62582352590837 0.68769841298448 0.85403479243771 + H 2.25853992108924 0.45003370103959 -0.80418931003067 + H 1.72084158910331 -0.95545210567072 0.16500274084561 + H -2.11563528436475 0.41960422530275 -1.30652192149004 + H -2.14980534114478 -0.68011740317315 1.43141870796786 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0369_s_+0.360_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0369_s_+0.360_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b361636049af6e6d2adf0aae4244ca32b2184d26 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0369_s_+0.360_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0369_s_+0.360_sig_3.604_dft_opt E -284.212987408250 + C 1.53910540621366 0.09843045360031 -0.06268056740971 + O 0.25497182900143 0.27515313035310 -0.65883976498344 + C -0.81258121903236 -0.07252040901763 0.07326483949279 + O -0.57391033740108 -0.54216986082002 1.27002833975410 + N -2.01532081477273 0.04801461195687 -0.37131681168428 + H 1.62559325638809 0.68780950592258 0.85369110958359 + H 2.25528260958159 0.45024559161991 -0.80564240280964 + H 1.72022148212452 -0.95535001173775 0.16475514327728 + H -2.10868599916493 0.42095884090079 -1.30926455716217 + H -2.17777444633818 -0.69295526227816 1.45986505314148 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0370_s_+0.360_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0370_s_+0.360_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7874b7eb71c39f9f110dee039f9ba8ad563ee964 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0370_s_+0.360_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0370_s_+0.360_sig_3.675_dft_opt E -284.206361767418 + C 1.53742068893618 0.09842841519441 -0.06281178891166 + O 0.25243544610006 0.27446162044547 -0.65691002480827 + C -0.81553146913989 -0.07405691721217 0.07686719941397 + O -0.57058927886011 -0.54266150058373 1.27155389908947 + N -2.01605013731538 0.04874966734600 -0.37332417337571 + H 1.62554609973978 0.68822502047184 0.85316878759102 + H 2.25219600280448 0.45022173809239 -0.80719921052092 + H 1.71960844337081 -0.95515950294235 0.16478561287983 + H -2.10193807982494 0.42240407631526 -1.31173622532530 + H -2.20575668821097 -0.70592526002711 1.48806875786756 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0371_s_+0.360_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0371_s_+0.360_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..799ddbebd5bc460af5fe1ae71c46f4362a6f5ad8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0371_s_+0.360_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0371_s_+0.360_sig_3.746_dft_opt E -284.199781033669 + C 1.53585578671515 0.09841505782601 -0.06296203594369 + O 0.25005173682470 0.27366993805575 -0.65511602531312 + C -0.81834180007803 -0.07558735638713 0.08034551854719 + O -0.56757559391190 -0.54313386565955 1.27297874694028 + N -2.01670982500426 0.04945878268109 -0.37522656913202 + H 1.62542708940500 0.68850006842690 0.85272139400935 + H 2.24923442185633 0.45041359059034 -0.80865607408108 + H 1.71922851661618 -0.95499355053875 0.16462856124933 + H -2.09538250143029 0.42371961552853 -1.31406172083953 + H -2.23371668909287 -0.71860011502319 1.51619104796328 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0372_s_+0.360_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0372_s_+0.360_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b7b50d0cfcf2ccd3cf078d5326f4905440a20a9f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0372_s_+0.360_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0372_s_+0.360_sig_3.817_dft_opt E -284.193263008103 + C 1.53440771103050 0.09834255574939 -0.06314680283057 + O 0.24781593206362 0.27280991583277 -0.65346864076922 + C -0.82101785097948 -0.07703298601705 0.08370714179468 + O -0.56485006531157 -0.54329377976267 1.27440183830145 + N -2.01731147770591 0.05002967139238 -0.37706121078467 + H 1.62511842294901 0.68820561465684 0.85259089107959 + H 2.24639211177351 0.45116135017727 -0.80984722094922 + H 1.71918574526182 -0.95497672628307 0.16384110167916 + H -2.08902190662315 0.42463496964397 -1.31634899982668 + H -2.26164847145836 -0.73074788918984 1.54435028750548 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0373_s_+0.360_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0373_s_+0.360_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3f0d0e191adeab3d4319cfdbf8b61da1633572e1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0373_s_+0.360_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0373_s_+0.360_sig_3.887_dft_opt E -284.186845716551 + C 1.53306233490093 0.09830291603199 -0.06333154938645 + O 0.24571192693654 0.27211227930652 -0.65185956676140 + C -0.82355372660519 -0.07840016024326 0.08698049445748 + O -0.56239580699157 -0.54344863587469 1.27573478991950 + N -2.01783514403381 0.05056922373527 -0.37879694062936 + H 1.62500581215830 0.68809282783113 0.85235131794434 + H 2.24369439665349 0.45169136541706 -0.81110928140375 + H 1.71904656459930 -0.95491884112811 0.16322275932829 + H -2.08287317081454 0.42554995568719 -1.31845069770420 + H -2.28954356440345 -0.74305960286309 1.57226483953554 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0374_s_+0.360_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0374_s_+0.360_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aedaeefb816e080744f34b2d713a553bb0fce8c2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0374_s_+0.360_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0374_s_+0.360_sig_3.958_dft_opt E -284.180530333380 + C 1.53178399235790 0.09835214205434 -0.06346043979573 + O 0.24375747087308 0.27154172427680 -0.65042773184109 + C -0.82592479801192 -0.07976742222851 0.09001021441646 + O -0.56004325970744 -0.54402295793182 1.27666620776398 + N -2.01834075797482 0.05126251667732 -0.38033780691219 + H 1.62508615094560 0.68881208424465 0.85167563012234 + H 2.24124852005381 0.45141718861665 -0.81255253099856 + H 1.71853774920286 -0.95464432706278 0.16357921673392 + H -2.07708644308032 0.42690158560044 -1.32017785807200 + H -2.31721551615876 -0.75592130834710 1.59984627998288 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0375_s_+0.360_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0375_s_+0.360_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d8af5975ceff9b045a28dd39748a07dccf90fa0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0375_s_+0.360_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0375_s_+0.360_sig_4.029_dft_opt E -284.174330662160 + C 1.53058487620843 0.09843637658734 -0.06356513338753 + O 0.24194873340134 0.27083003067202 -0.64922438835791 + C -0.82814781073901 -0.08120164820259 0.09281591532849 + O -0.55782981480523 -0.54494348093280 1.27728710002211 + N -2.01882612934529 0.05207393017909 -0.38171274457326 + H 1.62508424525981 0.68987629943187 0.85083938028993 + H 2.23898582513991 0.45093490681147 -0.81397716438164 + H 1.71805416568698 -0.95425506602169 0.16434532351337 + H -2.07159821639272 0.42845697802602 -1.32164725170983 + H -2.34474909661423 -0.76876225495072 1.62731645735626 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0376_s_+0.360_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0376_s_+0.360_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1b2c82e4be400615246686af94f06e5eba33f382 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0376_s_+0.360_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0376_s_+0.360_sig_4.100_dft_opt E -284.168259242735 + C 1.52949383991491 0.09854244545081 -0.06368625317619 + O 0.24023895230162 0.27010363422380 -0.64802645243308 + C -0.83025593348900 -0.08264331938274 0.09560428658482 + O -0.55590647108842 -0.54595179279457 1.27790140056444 + N -2.01923570387621 0.05290049942244 -0.38300686640205 + H 1.62522212021921 0.69106737604706 0.84990848657155 + H 2.23678433336347 0.45039857299532 -0.81549497231004 + H 1.71766966061952 -0.95382369515337 0.16517359018287 + H -2.06624051969000 0.43002130030557 -1.32298513647504 + H -2.37235212847511 -0.78158507441432 1.65460026199272 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0377_s_+0.480_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0377_s_+0.480_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6f859f7919bbb5d438867d70cfe39a6f213fdbdf --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0377_s_+0.480_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0377_s_+0.480_sig_2.400_dft_opt E -284.269439816840 + C 1.59487424318031 0.10125698406930 -0.06492911320223 + O 0.33905186696492 0.30761826114022 -0.72678112155980 + C -0.73136155257098 -0.02040820172518 -0.04086966760424 + O -0.69540389401103 -0.51099236475202 1.19398597617359 + N -1.98143594323697 0.02114525476694 -0.30181491573104 + H 1.63693850010494 0.68152072473813 0.85928707783230 + H 2.35191888192279 0.44698205713379 -0.76733769409358 + H 1.73706462315379 -0.95858554365739 0.15754768783617 + H -2.24473109007120 0.37334064541742 -1.21860459680128 + H -1.63565617763657 -0.48161828923122 1.00251063985011 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0378_s_+0.480_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0378_s_+0.480_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a786e7e36dbbc4dc9dc6fd1e319b0ae124138f30 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0378_s_+0.480_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0378_s_+0.480_sig_2.471_dft_opt E -284.278611959712 + C 1.58852072346638 0.10040579521875 -0.06411274854467 + O 0.32987043651991 0.30401006396943 -0.71955197931795 + C -0.74011234854143 -0.02517034543592 -0.02965048504867 + O -0.68291630380938 -0.51357965740080 1.20453302534241 + N -1.98684546485402 0.02318410593339 -0.30799759111544 + H 1.63456152980016 0.68013040660386 0.86035703193172 + H 2.34162546532008 0.44825098621741 -0.76986211576683 + H 1.73523449951588 -0.95913201707066 0.15740656793077 + H -2.23406610685282 0.37679869517551 -1.22814736138147 + H -1.66362213506474 -0.49512808761099 1.03503388497013 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0379_s_+0.480_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0379_s_+0.480_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..04a1d5aa9205e62df74283ffb079a4fde032f01f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0379_s_+0.480_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0379_s_+0.480_sig_2.542_dft_opt E -284.284443290772 + C 1.58282668797478 0.09992351664433 -0.06347406003124 + O 0.32155532108710 0.30080033695511 -0.71304221284557 + C -0.74805936341211 -0.02973873019917 -0.01954198402070 + O -0.67103414948823 -0.51696238506474 1.21342078733075 + N -1.99145188659142 0.02537097360232 -0.31380065686113 + H 1.63280654152835 0.68030585563496 0.86047834594774 + H 2.33238881998875 0.44849329073791 -0.77276515929892 + H 1.73314708184509 -0.95911965306643 0.15844766624102 + H -2.22322848844325 0.38109381526395 -1.23671971451815 + H -1.69138474828907 -0.50944449230823 1.06697794055619 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0380_s_+0.480_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0380_s_+0.480_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92cb8a2ade9f00230b6c1f6756a2548c14598e27 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0380_s_+0.480_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0380_s_+0.480_sig_2.612_dft_opt E -284.287555891849 + C 1.57767837639137 0.09962815525481 -0.06299892477743 + O 0.31393537605413 0.29788001838615 -0.70702189434765 + C -0.75539476795833 -0.03404525551215 -0.01021368912458 + O -0.65997625877259 -0.52041337862317 1.22123061055112 + N -1.99542655903663 0.02753597325528 -0.31928840500709 + H 1.63155029945277 0.68115315113758 0.86011162278267 + H 2.32387838859173 0.44834476658943 -0.77588549376408 + H 1.73117834950796 -0.95885722642543 0.15981364053211 + H -2.21227816563417 0.38556399420185 -1.24459293165323 + H -1.71914016549625 -0.52405755016436 1.09856191240815 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0381_s_+0.480_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0381_s_+0.480_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dace5c4232597f0686ea831a0240199cb6404a97 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0381_s_+0.480_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0381_s_+0.480_sig_2.683_dft_opt E -284.288465510335 + C 1.57297596829024 0.09928821609179 -0.06261315879785 + O 0.30705780383103 0.29524805355818 -0.70144594353717 + C -0.76226396813598 -0.03784045594887 -0.00168387187374 + O -0.64963396377770 -0.52310921911995 1.22814193089301 + N -1.99894417510150 0.02947751588593 -0.32450048285999 + H 1.63046209015088 0.68147931434836 0.85994541311913 + H 2.31594581482221 0.44858299160776 -0.77872639462385 + H 1.72968490734215 -0.95874934060858 0.16048850346970 + H -2.20159203655912 0.38931139531064 -1.25203246700045 + H -1.74682912856221 -0.53811941282527 1.13012704131121 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0382_s_+0.480_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0382_s_+0.480_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b08b31af040159f86c2826467a497bc2fda25067 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0382_s_+0.480_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0382_s_+0.480_sig_2.754_dft_opt E -284.287596939137 + C 1.56863877064765 0.09918979792014 -0.06231701683140 + O 0.30068295809532 0.29259231510900 -0.69655464339488 + C -0.76856303305214 -0.04166473656635 0.00605122438311 + O -0.63998087951890 -0.52642547202158 1.23399623137985 + N -2.00201819890752 0.03159004464098 -0.32925236381288 + H 1.62951523169548 0.68312633224324 0.85900860831571 + H 2.30875551664495 0.44793255197847 -0.78176710244439 + H 1.72793509376123 -0.95820146656285 0.16235715815599 + H -2.19110826877581 0.39386271711840 -1.25848065850014 + H -1.77442271719026 -0.55293667285945 1.16121311404901 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0383_s_+0.480_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0383_s_+0.480_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..28b43f7626d4c327fd9b8aaf1033fde1010ac7d8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0383_s_+0.480_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0383_s_+0.480_sig_2.825_dft_opt E -284.285297496906 + C 1.56461629600491 0.09917990933490 -0.06208422671947 + O 0.29485274157845 0.28993042663190 -0.69230929088055 + C -0.77436652628663 -0.04534663522988 0.01296415879061 + O -0.63093224067499 -0.52986124674607 1.23886637302010 + N -2.00472889095537 0.03365556616968 -0.33370787757017 + H 1.62861553374142 0.68511747031131 0.85785043761299 + H 2.30233352511767 0.44700975191814 -0.78455674113644 + H 1.72635013467695 -0.95746589197709 0.16467449043845 + H -2.18145023927464 0.39856254594765 -1.26416732863469 + H -1.80188812562778 -0.56766834416056 1.19207762787917 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0384_s_+0.480_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0384_s_+0.480_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dac4cf70b5ab89f0660e5579afeef1ed1b2ad6bf --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0384_s_+0.480_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0384_s_+0.480_sig_2.896_dft_opt E -284.281849502958 + C 1.56092246699000 0.09909940673188 -0.06187721976622 + O 0.28951474871551 0.28779246349024 -0.68835112081545 + C -0.77982829240784 -0.04850543995456 0.01933791852642 + O -0.62245412935979 -0.53250803730779 1.24317086981536 + N -2.00718928906386 0.03534723977542 -0.33787628933491 + H 1.62776590754780 0.68638031683504 0.85707625510234 + H 2.29632946414328 0.44651103066365 -0.78701147901707 + H 1.72488810227533 -0.95699214108962 0.16614646340473 + H -2.17210461743849 0.40231359511718 -1.26955874682573 + H -1.82919411870194 -0.58186079216145 1.22303197571052 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0385_s_+0.480_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0385_s_+0.480_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b47e29fc574c27ff6495a6e4e593f9184b96fad8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0385_s_+0.480_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0385_s_+0.480_sig_2.967_dft_opt E -284.277501251107 + C 1.55755459609750 0.09896443525421 -0.06175143340105 + O 0.28461588331504 0.28582086532966 -0.68459125415205 + C -0.78499906785624 -0.05137575274358 0.02529687261408 + O -0.61471109412419 -0.53436140607769 1.24721822339005 + N -2.00937135067945 0.03689826811534 -0.34180412005037 + H 1.62699962332588 0.68709612559231 0.85653846620888 + H 2.29070801566148 0.44642181416020 -0.78924785594875 + H 1.72377743618369 -0.95669457979009 0.16693147955579 + H -2.16300897265686 0.40545481561201 -1.27467519555466 + H -1.85650717936685 -0.59581019145235 1.25387451503808 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0386_s_+0.480_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0386_s_+0.480_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..48bd7bcab33e9282a2f5c6fc49d126bd2bdd9ce0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0386_s_+0.480_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0386_s_+0.480_sig_3.037_dft_opt E -284.272451450020 + C 1.55444291297322 0.09884721060864 -0.06167384646188 + O 0.28004703989973 0.28400387165789 -0.68103516705693 + C -0.78989366766060 -0.05407133756174 0.03092707919137 + O -0.60758299783833 -0.53592635319744 1.25094458388587 + N -2.01132526735468 0.03839382202302 -0.34548155341549 + H 1.62640618018127 0.68778972076728 0.85597102886180 + H 2.28541306680899 0.44634126551508 -0.79144952756581 + H 1.72279556866879 -0.95640704724663 0.16758824940654 + H -2.15410553359094 0.40836133115698 -1.27943067625451 + H -1.88375806978743 -0.60977392652308 1.28448983490903 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0387_s_+0.480_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0387_s_+0.480_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c86ca76561d61e7af83228bb8145d4164b25e4f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0387_s_+0.480_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0387_s_+0.480_sig_3.108_dft_opt E -284.266846138196 + C 1.55154276209969 0.09877007684460 -0.06161297186838 + O 0.27578734665102 0.28232956176900 -0.67773609184819 + C -0.79452568822794 -0.05659051538555 0.03620029130530 + O -0.60092979230242 -0.53746397297332 1.25419727191754 + N -2.01310824927453 0.03986320018341 -0.34888596317046 + H 1.62593783233035 0.68865537530361 0.85529718543362 + H 2.28046501720251 0.44609840219439 -0.79361089498578 + H 1.72182230934698 -0.95606944835911 0.16838338440781 + H -2.14547416980737 0.41115968498427 -1.28377861697855 + H -1.91085339201827 -0.62377949216131 1.31489176808708 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0388_s_+0.480_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0388_s_+0.480_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..18f2ce32ee43d2dbe957b409b3abad49b1db9734 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0388_s_+0.480_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0388_s_+0.480_sig_3.179_dft_opt E -284.260798035206 + C 1.54886800366690 0.09868439898953 -0.06158555951949 + O 0.27183496041848 0.28075294422160 -0.67466276134585 + C -0.79890549818491 -0.05893318124788 0.04116065251647 + O -0.59478706482319 -0.53878989979585 1.25711934936927 + N -2.01472825404102 0.04121923345350 -0.35207885695521 + H 1.62549403689802 0.68931624074492 0.85472085358912 + H 2.27583087983264 0.44603189659596 -0.79561495900288 + H 1.72103490145589 -0.95578940603610 0.16891516536862 + H -2.13716134587404 0.41363716558058 -1.28782972527031 + H -1.93786906514878 -0.63751026350626 1.34521136865023 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0389_s_+0.480_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0389_s_+0.480_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..30237a47efc00415bc8deedd206d122111dd1cdd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0389_s_+0.480_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0389_s_+0.480_sig_3.250_dft_opt E -284.254411350697 + C 1.54640135338442 0.09863733527257 -0.06156747296853 + O 0.26811635180605 0.28125380428310 -0.67100464297230 + C -0.80307140197424 -0.06071464636938 0.04594749335886 + O -0.58922681386253 -0.53938016935785 1.25991804074091 + N -2.01617155803736 0.04228329300164 -0.35517899549982 + H 1.62609682384626 0.68887261402557 0.85479477711406 + H 2.27155130920272 0.44616079007228 -0.79740067690434 + H 1.71951040480298 -0.95590473419713 0.16813712649234 + H -2.12904609792275 0.41409337631772 -1.29233271265444 + H -1.96489223624555 -0.65077979964851 1.37550271409324 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0390_s_+0.480_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0390_s_+0.480_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1f06dada34a55b89a674b7089144289b9d0f208b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0390_s_+0.480_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0390_s_+0.480_sig_3.321_dft_opt E -284.247783848747 + C 1.54412354878315 0.09854536320618 -0.06158306422342 + O 0.26470276213861 0.28003215373275 -0.66828759591325 + C -0.80699885577830 -0.06266974144588 0.05034211976890 + O -0.58402840903624 -0.54016241187943 1.26232867539428 + N -2.01753479004009 0.04335382480376 -0.35798580880879 + H 1.62583120099224 0.68921543401916 0.85437266759298 + H 2.26750065024191 0.44625730368370 -0.79915702457994 + H 1.71887963734200 -0.95573839025409 0.16826342559974 + H -2.12131861219357 0.41601186586972 -1.29584238051375 + H -1.99174100934972 -0.66429497463587 1.40557637058325 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0391_s_+0.480_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0391_s_+0.480_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..417b84447d59068f09babb2a464ca6585bcd07c0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0391_s_+0.480_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0391_s_+0.480_sig_3.392_dft_opt E -284.241005345415 + C 1.54202302968563 0.09832418065752 -0.06167276183167 + O 0.26151260023712 0.27901157367554 -0.66569948448857 + C -0.81073978324928 -0.06430281374993 0.05457524516793 + O -0.57928763063673 -0.53998512099046 1.26484460353833 + N -2.01877393682395 0.04405847593175 -0.36072162288608 + H 1.62540155475076 0.68836089724714 0.85458028071469 + H 2.26364805327510 0.44726983273985 -0.80046211068989 + H 1.71862271187763 -0.95593703650172 0.16707685844800 + H -2.11381349743176 0.41700046490384 -1.29939337853659 + H -2.01853732738453 -0.67706465991352 1.43578394496385 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0392_s_+0.480_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0392_s_+0.480_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9e3b17993114f65326b104ac135442b29255e916 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0392_s_+0.480_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0392_s_+0.480_sig_3.462_dft_opt E -284.234128407248 + C 1.54007428162860 0.09817423621501 -0.06170180978538 + O 0.25865901939282 0.27613265989553 -0.66393613078558 + C -0.81436326361090 -0.06615481489682 0.05847320824216 + O -0.57490198153783 -0.54091192285590 1.26675560547780 + N -2.01990662979807 0.04559862126553 -0.36294786221761 + H 1.62439935853815 0.68953974019464 0.85364150278499 + H 2.25999293988418 0.44735851743087 -0.80213270862500 + H 1.71903746778442 -0.95553511316943 0.16790894805622 + H -2.10662442604749 0.41984133894881 -1.30190054371921 + H -2.04523193273389 -0.69098079952823 1.46533985967162 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0393_s_+0.480_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0393_s_+0.480_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..19da4b72b3912e7dffa259a2e9bfce28136499a4 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0393_s_+0.480_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0393_s_+0.480_sig_3.533_dft_opt E -284.227200622331 + C 1.53825729767346 0.09799215587609 -0.06185893764696 + O 0.25581014404494 0.27504177007009 -0.66179170544953 + C -0.81767862231803 -0.06795185480817 0.06224866720531 + O -0.57084670748963 -0.54087215144154 1.26875347430933 + N -2.02096468186297 0.04585405017737 -0.36552279323907 + H 1.62385816787498 0.68858562234089 0.85390077545783 + H 2.25656549263600 0.44854768656922 -0.80327033635609 + H 1.71905323229665 -0.95567213152411 0.16672926303384 + H -2.09959439317841 0.42102249219250 -1.30483976437013 + H -2.07185155427700 -0.70302992365235 1.49547006895547 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0394_s_+0.480_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0394_s_+0.480_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..50f579656a7da50f8f90d5a36196c70ced89e9be --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0394_s_+0.480_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0394_s_+0.480_sig_3.604_dft_opt E -284.220262710569 + C 1.53657252599659 0.09786416546765 -0.06193369197345 + O 0.25324077209692 0.27407449367885 -0.65968035911457 + C -0.82098220616261 -0.06948550516675 0.06584312244818 + O -0.56711640935918 -0.54108538738278 1.27043804509580 + N -2.02191500484268 0.04658692731582 -0.36771978123742 + H 1.62356576369551 0.68824384994097 0.85386490428032 + H 2.25330955667168 0.44928559746911 -0.80453046294474 + H 1.71896116199236 -0.95571515196255 0.16594907696934 + H -2.09283806751088 0.42200273873744 -1.30755814683381 + H -2.09836055007772 -0.71568095989778 1.52521658741036 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0395_s_+0.480_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0395_s_+0.480_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..21f56fbfe7f040ace86eadbe9f15a8d18473344c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0395_s_+0.480_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0395_s_+0.480_sig_3.675_dft_opt E -284.213354672746 + C 1.53501613801759 0.09779174787044 -0.06202327946941 + O 0.25080186069538 0.27317299592746 -0.65770827068240 + C -0.82406218300874 -0.07100548791087 0.06926306412679 + O -0.56372516086719 -0.54141262928755 1.27189776603043 + N -2.02283694366387 0.04732176738017 -0.36975439807368 + H 1.62345917996652 0.68825525230758 0.85361462331799 + H 2.25027863621093 0.44970153495012 -0.80587753955389 + H 1.71879934024404 -0.95563699385507 0.16557490423652 + H -2.08633251242144 0.42315605785878 -1.30997525948647 + H -2.12481132317322 -0.72857188734106 1.55471865175412 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0396_s_+0.480_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0396_s_+0.480_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5e7041c9e1275f4a7be8112a8689b92b1d8cde5b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0396_s_+0.480_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0396_s_+0.480_sig_3.746_dft_opt E -284.206494600729 + C 1.53355709409849 0.09789047717247 -0.06200660243799 + O 0.24862491595001 0.27217286714465 -0.65598087583331 + C -0.82692429590796 -0.07245271184342 0.07221262626367 + O -0.56058307004390 -0.54266694343458 1.27262372365914 + N -2.02381110129469 0.04874057642172 -0.37124795901122 + H 1.62373940279953 0.69006110625595 0.85239827884914 + H 2.24759592893478 0.44863887433611 -0.80765190647101 + H 1.71818059073873 -0.95506985882636 0.16712476210915 + H -2.08029694607555 0.42507398349913 -1.31176553569733 + H -2.15105820879944 -0.74283440402568 1.58365206526977 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0397_s_+0.480_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0397_s_+0.480_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d11866afbc5c5e63ac4c4bff9e16a092bc0146c9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0397_s_+0.480_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0397_s_+0.480_sig_3.817_dft_opt E -284.199708559450 + C 1.53221443296842 0.09781079016909 -0.06209274937307 + O 0.24653750174605 0.27145277856756 -0.65433056401555 + C -0.82966894526101 -0.07375830350955 0.07518977910958 + O -0.55770094918189 -0.54276587930929 1.27371029310850 + N -2.02464234220978 0.04930069333081 -0.37301801612070 + H 1.62360307717055 0.68990061619582 0.85227007210219 + H 2.24497444390737 0.44911442501522 -0.80875653303916 + H 1.71804480176492 -0.95504988086104 0.16663741119803 + H -2.07438756262617 0.42595309251814 -1.31382744138021 + H -2.17725196237845 -0.75553003121676 1.61300664281038 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0398_s_+0.480_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0398_s_+0.480_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c8e6e5bca7fcf39d743600beb91eb22b315447e2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0398_s_+0.480_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0398_s_+0.480_sig_3.887_dft_opt E -284.193018853163 + C 1.53099183842438 0.09776237185204 -0.06217895111321 + O 0.24458422147717 0.27083989002424 -0.65271405383011 + C -0.83228880094443 -0.07498410222676 0.07808369406029 + O -0.55512263013012 -0.54286887352252 1.27471406675819 + N -2.02540472365387 0.04985652045581 -0.37468627345832 + H 1.62367418800084 0.68996237485944 0.85200540379767 + H 2.24249588658114 0.44935913181591 -0.80995734609876 + H 1.71785878027982 -0.95497758291660 0.16636022046677 + H -2.06870485866102 0.42686481714367 -1.31570623807511 + H -2.20342624127389 -0.76842604488522 1.64211467079259 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0399_s_+0.480_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0399_s_+0.480_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..da3672ab3606d20fe84a64ae061f5a68cf0f1b55 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0399_s_+0.480_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0399_s_+0.480_sig_3.958_dft_opt E -284.186442764930 + C 1.52989969004125 0.09770609287522 -0.06223894442459 + O 0.24270146131450 0.27229810405452 -0.65031320552956 + C -0.83489873627556 -0.07581230272806 0.08102582507392 + O -0.55279330299362 -0.54198116484671 1.27591125205299 + N -2.02609023615716 0.04955482246026 -0.37663882796210 + H 1.62469252686966 0.68845532534271 0.85268438141114 + H 2.24011930147128 0.45017379823073 -0.81087618793642 + H 1.71695345840110 -0.95544360664257 0.16435751455322 + H -2.06324737106305 0.42594294290990 -1.31818226267878 + H -2.22952535040840 -0.78046528575600 1.67138013314018 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0400_s_+0.480_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0400_s_+0.480_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..890bb20118c13487605ffc88f7c77b07911c4885 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0400_s_+0.480_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0400_s_+0.480_sig_4.029_dft_opt E -284.179989062573 + C 1.52886420143262 0.09771247493337 -0.06231309990791 + O 0.24099121613643 0.27197287171451 -0.64878991921838 + C -0.83726736287474 -0.07686088478848 0.08374663587069 + O -0.55069164352727 -0.54203582470555 1.27673951136929 + N -2.02674230165353 0.05005454498410 -0.37813197686041 + H 1.62512235129437 0.68892406195799 0.85217792699727 + H 2.23793421601586 0.44992084139331 -0.81221200469260 + H 1.71655383707719 -0.95529036382385 0.16450734270947 + H -2.05802842142007 0.42691616987419 -1.31972736656385 + H -2.25556801818087 -0.79377039463958 1.70002693229642 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0401_s_+0.480_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0401_s_+0.480_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e091996475f9e70db0ba10ba6b79a721319d53af --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0401_s_+0.480_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0401_s_+0.480_sig_4.100_dft_opt E -284.173662179127 + C 1.52789480088571 0.09771088689234 -0.06238117652738 + O 0.23944088571733 0.27135647876630 -0.64759828495473 + C -0.83947928415681 -0.07800689409761 0.08619018396358 + O -0.54871283511028 -0.54236851211078 1.27724860974090 + N -2.02739340349090 0.05061499325556 -0.37946163141341 + H 1.62517210642543 0.68929604838733 0.85177867758962 + H 2.23592902452645 0.44993948364330 -0.81329471050446 + H 1.71641737924350 -0.95512048863451 0.16461082310027 + H -2.05309845198936 0.42789622164075 -1.32110034406208 + H -2.28145381475108 -0.80659021834268 1.72879658206769 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0402_s_+0.600_sig_2.400_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0402_s_+0.600_sig_2.400_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ddca00ea40207dbbde901dcedc4594f232f94b8e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0402_s_+0.600_sig_2.400_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0402_s_+0.600_sig_2.400_dft_opt E -284.266302546188 + C 1.59161453394878 0.10111637637667 -0.06512953242655 + O 0.33648012155071 0.30833601737709 -0.72736735693108 + C -0.73716922644006 -0.01891852382734 -0.04437157129302 + O -0.69211743003334 -0.51031197404339 1.19481616576772 + N -1.98306769447407 0.01962458314639 -0.29883065688072 + H 1.63463061347352 0.68118015174219 0.85925223089290 + H 2.34898297286826 0.44686472533058 -0.76716585796908 + H 1.73426568314368 -0.95888098162713 0.15669704069139 + H -2.23261162958636 0.37353098000576 -1.21949032833120 + H -1.58036339685112 -0.49747243258081 1.05040613447965 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0403_s_+0.600_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0403_s_+0.600_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d4b91fd117b1898301905cb5c832e7bc70a97c28 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0403_s_+0.600_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0403_s_+0.600_sig_2.471_dft_opt E -284.279240237713 + C 1.58536876074968 0.10037928897155 -0.06425860721438 + O 0.32729999397329 0.30461196546259 -0.71997703524469 + C -0.74596737856980 -0.02384977507995 -0.03309539783820 + O -0.67956935837405 -0.51359037353591 1.20528579082760 + N -1.98874182279255 0.02182554238557 -0.30499304886119 + H 1.63264082399040 0.68059301106332 0.85992819070041 + H 2.33873807156311 0.44759201410682 -0.77002663979021 + H 1.73238409077110 -0.95917124396349 0.15737179100207 + H -2.22127290359969 0.37762419322098 -1.22883972550912 + H -1.60698841681149 -0.51162424183149 1.08324326702771 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0404_s_+0.600_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0404_s_+0.600_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..756d634bf88913d44fed3725d19fe5f2a1ca55bc --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0404_s_+0.600_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0404_s_+0.600_sig_2.542_dft_opt E -284.287973694849 + C 1.57975300396187 0.09995155011934 -0.06356666192574 + O 0.31897374767919 0.30135441635270 -0.71327949999060 + C -0.75399460944515 -0.02849697545673 -0.02289670624943 + O -0.66758789271292 -0.51730867853626 1.21422881218015 + N -1.99360660437425 0.02406475720967 -0.31084354015487 + H 1.63122812060472 0.68120336425568 0.85984636290632 + H 2.32948422245940 0.44751797788978 -0.77316353827980 + H 1.73032703338204 -0.95902455187974 0.15887253085661 + H -2.20989891642165 0.38224150309403 -1.23728276429886 + H -1.63335523533325 -0.52639358444847 1.11559678125622 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0405_s_+0.600_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0405_s_+0.600_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..263d7ea6b4aca8132bcc0fed70a203879932055d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0405_s_+0.600_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0405_s_+0.600_sig_2.612_dft_opt E -284.293299643748 + C 1.57464225992625 0.09969149344036 -0.06302105073783 + O 0.31139894843661 0.29824389269523 -0.70728894701814 + C -0.76136878072665 -0.03289929580728 -0.01366254685459 + O -0.65624006198108 -0.52110442640591 1.22193998884971 + N -1.99782937696517 0.02633806749658 -0.31632836613416 + H 1.63005642212459 0.68248637459201 0.85928934431222 + H 2.32105094826684 0.44704909896427 -0.77634665522862 + H 1.72838340062131 -0.95862083902070 0.16081547958895 + H -2.19872913482017 0.38707625279094 -1.24488826929322 + H -1.65954028228252 -0.54138856704550 1.14766824231569 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0406_s_+0.600_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0406_s_+0.600_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a91c6081fd048700c6ab8732d064d0a25a420b18 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0406_s_+0.600_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0406_s_+0.600_sig_2.683_dft_opt E -284.295871642894 + C 1.56995431751394 0.09935994713573 -0.06259256731502 + O 0.30454225555686 0.29562523559349 -0.70173872067746 + C -0.76825177205739 -0.03669433916995 -0.00522424813491 + O -0.64559229886993 -0.52388707455996 1.22885244404993 + N -2.00156299286246 0.02825030146140 -0.32155792061273 + H 1.62896770473770 0.68290171718507 0.85910861714371 + H 2.31320522315165 0.44716581848363 -0.77912752096326 + H 1.72681888708988 -0.95848628295976 0.16166825531704 + H -2.18785852196700 0.39087444054533 -1.25213396061959 + H -1.68562116329326 -0.55567038761497 1.17987038131229 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0407_s_+0.600_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0407_s_+0.600_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c312aa5438a38390040a802a49243cc54a03d8de --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0407_s_+0.600_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0407_s_+0.600_sig_2.754_dft_opt E -284.296228973864 + C 1.56561317363789 0.09924009425732 -0.06224121884981 + O 0.29823380383552 0.29257461760552 -0.69706917612615 + C -0.77450745569131 -0.04069999587592 0.00229045744350 + O -0.63560064808540 -0.52725664421917 1.23469502677803 + N -2.00485917664800 0.03050808228025 -0.32625851256712 + H 1.62775691911619 0.68475508965216 0.85808981097863 + H 2.30608018350890 0.44645285125819 -0.78206405397207 + H 1.72521608620508 -0.95786996543356 0.16387679752456 + H -2.17725121734323 0.39574998270190 -1.25828797909594 + H -1.71155642033565 -0.57078404792669 1.21160686058637 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0408_s_+0.600_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0408_s_+0.600_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d900f8be20c81d1bf78d290730c08e4bcd662084 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0408_s_+0.600_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0408_s_+0.600_sig_2.825_dft_opt E -284.294802196733 + C 1.56167430978940 0.09908342316288 -0.06193573526228 + O 0.29246066921042 0.29010926934019 -0.69256783008824 + C -0.78050119603331 -0.04415780883583 0.00923418575432 + O -0.62636378114846 -0.52982964648514 1.23983691568814 + N -2.00784131860735 0.03245472120526 -0.33078014461646 + H 1.62697183040085 0.68598557091535 0.85738130187802 + H 2.29953815773648 0.44598915300836 -0.78469659608066 + H 1.72387577225287 -0.95743605823835 0.16543110365415 + H -2.16738357681243 0.39973454515865 -1.26413029317240 + H -1.73746349798847 -0.58552386093137 1.24327660254541 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0409_s_+0.600_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0409_s_+0.600_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..84027786c9cf4c9829deba08c729399473b835fb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0409_s_+0.600_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0409_s_+0.600_sig_2.896_dft_opt E -284.291949897366 + C 1.55807154137911 0.09905614409683 -0.06165857380702 + O 0.28715173498538 0.28787048006489 -0.68843805681989 + C -0.78610155213821 -0.04728160931102 0.01562977528686 + O -0.61771447107359 -0.53307811064325 1.24394877132475 + N -2.01048183572235 0.03427006114414 -0.33503497572523 + H 1.62644610097624 0.68767674286301 0.85642162493416 + H 2.29360708022255 0.44516312578931 -0.78728177503696 + H 1.72251513997566 -0.95680707890587 0.16743894245666 + H -2.15813575496617 0.40367210030936 -1.26935759083527 + H -1.76326323323861 -0.59996329880741 1.27488540222194 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0410_s_+0.600_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0410_s_+0.600_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1f02b8a8f30a1ad93dd534cee370da2d199e71f6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0410_s_+0.600_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0410_s_+0.600_sig_2.967_dft_opt E -284.287966927377 + C 1.55475379329219 0.09889750671424 -0.06147045738927 + O 0.28227484953852 0.28594624143430 -0.68453777562090 + C -0.79138451604172 -0.05006265392704 0.02158395131976 + O -0.60975240962446 -0.53480457896435 1.24807965971662 + N -2.01287339635050 0.03589428096964 -0.33900744510488 + H 1.62586205441053 0.68839977171420 0.85591028734113 + H 2.28798984011267 0.44498423839495 -0.78953609676281 + H 1.72143556187394 -0.95653466200684 0.16828908154423 + H -2.14899159979165 0.40669081247207 -1.27441047374134 + H -1.78897060541952 -0.61430426400118 1.30640652489746 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0411_s_+0.600_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0411_s_+0.600_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f3968ea76ebc020dafb10ff588505888b776edf5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0411_s_+0.600_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0411_s_+0.600_sig_3.037_dft_opt E -284.283095168547 + C 1.55170797587766 0.09875001156878 -0.06134197091169 + O 0.27774794031557 0.28424468407943 -0.68088897007994 + C -0.79636475772016 -0.05262145777709 0.02714919719448 + O -0.60237522984758 -0.53616891312395 1.25184405301497 + N -2.01503420155814 0.03737802761455 -0.34270953942982 + H 1.62540749356248 0.68895420125499 0.85545085584635 + H 2.28274981846466 0.44490539982406 -0.79167918302714 + H 1.72047702821138 -0.95630820743131 0.16888186258635 + H -2.14019570602059 0.40933845393577 -1.27908642813989 + H -1.81457358028530 -0.62854305444524 1.33783090994632 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0412_s_+0.600_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0412_s_+0.600_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..21d3bd27a20a60c58f1dc595f677c33ea9ebe666 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0412_s_+0.600_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0412_s_+0.600_sig_3.108_dft_opt E -284.277537390167 + C 1.54889207974234 0.09856675310300 -0.06124648728071 + O 0.27359909691976 0.28247253133771 -0.67755194285392 + C -0.80105050614870 -0.05499581263421 0.03229915387353 + O -0.59562562224593 -0.53731266427389 1.25523408364643 + N -2.01697773060116 0.03879582279391 -0.34623269488381 + H 1.62483255623444 0.68922471895161 0.85513608617188 + H 2.27788093337265 0.44512975664522 -0.79354519479371 + H 1.71984486153020 -0.95617076676090 0.16910745317787 + H -2.13162292294080 0.41172488360002 -1.28350348866962 + H -1.84017824056280 -0.64236063276247 1.36919781701206 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0413_s_+0.600_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0413_s_+0.600_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f4157ef1d67a562c6ba726012918e7fa219c9396 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0413_s_+0.600_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0413_s_+0.600_sig_3.179_dft_opt E -284.271453795715 + C 1.54631029307165 0.09838458624836 -0.06119250994597 + O 0.26973168818177 0.28091685918649 -0.67442139897798 + C -0.80549596722428 -0.05718683870873 0.03712357934721 + O -0.58935108193621 -0.53818303986361 1.25829423426665 + N -2.01876622917255 0.04002165871080 -0.34949317382946 + H 1.62435420476247 0.68925931421595 0.85493048106310 + H 2.27330154344517 0.44552848352273 -0.79529434606403 + H 1.71934345900313 -0.95609580968078 0.16902971584869 + H -2.12343345252468 0.41372110312065 -1.28757530963407 + H -1.86564039430647 -0.65595768435185 1.40056122852585 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0414_s_+0.600_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0414_s_+0.600_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1e101a335f0775a0b4c275954b5af105acf497a0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0414_s_+0.600_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0414_s_+0.600_sig_3.250_dft_opt E -284.264965958561 + C 1.54392921300521 0.09817805064310 -0.06116666902625 + O 0.26615161439563 0.27951364107130 -0.67151595270788 + C -0.80969659878734 -0.05918483162765 0.04162036049708 + O -0.58353444327498 -0.53871420216104 1.26105141019234 + N -2.02040694133275 0.04106633904616 -0.35256022369851 + H 1.62385557229927 0.68894751361836 0.85491356876303 + H 2.26903291568071 0.44618182864719 -0.79681641963239 + H 1.71899001097168 -0.95612584558185 0.16856112029389 + H -2.11560047319279 0.41533702023621 -1.29139181945198 + H -1.89097224386463 -0.66925204669177 1.43190593327067 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0415_s_+0.600_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0415_s_+0.600_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7621d66937c2d85fec11d962621b27e8aedabc22 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0415_s_+0.600_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0415_s_+0.600_sig_3.321_dft_opt E -284.258174003303 + C 1.54173826683802 0.09797942255293 -0.06116100732544 + O 0.26282185880437 0.27825727194861 -0.66877212738979 + C -0.81368798511183 -0.06102977256423 0.04585834495566 + O -0.57817843258477 -0.53905944378264 1.26354674395902 + N -2.02192152269082 0.04200222222508 -0.35544117762291 + H 1.62345422304048 0.68853867785334 0.85494299545078 + H 2.26503496798429 0.44689165499020 -0.79824369645019 + H 1.71871316035440 -0.95618605976823 0.16794966095562 + H -2.10806501249293 0.41673100235714 -1.29494409766807 + H -1.91621236654123 -0.68246105921220 1.46313300183531 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0416_s_+0.600_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0416_s_+0.600_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8759347015c1ba96e0f38cb3a428ab18e03180b0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0416_s_+0.600_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0416_s_+0.600_sig_3.392_dft_opt E -284.251165623108 + C 1.53972456492589 0.09785775287833 -0.06115659476031 + O 0.25962197342955 0.27910142460273 -0.66536294679391 + C -0.81753055885056 -0.06220939071905 0.05009161086505 + O -0.57331805228659 -0.53868922792719 1.26603110345210 + N -2.02333539999534 0.04275060616023 -0.35817511948524 + H 1.62430835897144 0.68747225863718 0.85534421660309 + H 2.26130346472561 0.44735837535224 -0.79972545149148 + H 1.71746858068222 -0.95652950634071 0.16652332385038 + H -2.10072422156436 0.41634550010319 -1.29887903023749 + H -1.94138384823786 -0.69592188134694 1.49412015319781 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0417_s_+0.600_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0417_s_+0.600_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1eff0835278cf622d93ff1e789de50dcb395bd29 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0417_s_+0.600_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0417_s_+0.600_sig_3.462_dft_opt E -284.244033294658 + C 1.53786769750725 0.09768524566889 -0.06117379096894 + O 0.25680393377681 0.27625984234410 -0.66359480664352 + C -0.82112872696773 -0.06426125118943 0.05374742855202 + O -0.56876568509725 -0.53952615319552 1.26786370885872 + N -2.02463443098604 0.04379022139420 -0.36063859555999 + H 1.62328898653592 0.68820653167616 0.85470092832627 + H 2.25775085711280 0.44775759920457 -0.80120558218644 + H 1.71806442445547 -0.95619777767306 0.16710506212178 + H -2.09377855623532 0.41925291504572 -1.30124121444285 + H -1.96645785790192 -0.70942094177565 1.52490244234296 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0418_s_+0.600_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0418_s_+0.600_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c847fb17fc0a977e9ce24631eedb18ef5e58d886 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0418_s_+0.600_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0418_s_+0.600_sig_3.533_dft_opt E -284.236818255129 + C 1.53615627295812 0.09749178607928 -0.06120239860593 + O 0.25411901371350 0.27582174986428 -0.66102669776314 + C -0.82467799427224 -0.06539234421135 0.05749547493031 + O -0.56463910998808 -0.53893694577223 1.26999556482423 + N -2.02580829418061 0.04439825239532 -0.36306808456025 + H 1.62346714618970 0.68746288552101 0.85488161105519 + H 2.25438848358881 0.44841769613075 -0.80251052164317 + H 1.71768449028172 -0.95644227440500 0.16598493115193 + H -2.08698360581076 0.41973469021264 -1.30427065893307 + H -1.99142498018018 -0.72287498341470 1.55558265814389 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0419_s_+0.600_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0419_s_+0.600_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..63fdf5a5bfdecbee3d64a548e80ff9954c71279e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0419_s_+0.600_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0419_s_+0.600_sig_3.604_dft_opt E -284.229576424080 + C 1.53457147140786 0.09739299242275 -0.06122027310492 + O 0.25161760544861 0.27491562798024 -0.65888892244593 + C -0.82795779150316 -0.06684846667737 0.06086215071569 + O -0.56079539395390 -0.53918667427869 1.27151312680341 + N -2.02696027179156 0.04519603549588 -0.36522014275495 + H 1.62346862610440 0.68750720334312 0.85465431493363 + H 2.25131290266685 0.44870836580004 -0.80385730683576 + H 1.71747996918663 -0.95638002261889 0.16575849376988 + H -2.08055997973094 0.42090310000398 -1.30674906360372 + H -2.01626698223479 -0.73628123977106 1.58617250712267 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0420_s_+0.600_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0420_s_+0.600_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1d7056c4d8a78c423e5d1aff6309e3fd5dfd8a05 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0420_s_+0.600_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0420_s_+0.600_sig_3.675_dft_opt E -284.222353247209 + C 1.53311659495665 0.09732068660766 -0.06123110901993 + O 0.24932058066519 0.27366325682942 -0.65707228103049 + C -0.83106230575280 -0.06849841905569 0.06390138084400 + O -0.55722813735715 -0.53992984874577 1.27260653056537 + N -2.02805444155706 0.04602324999371 -0.36718175304132 + H 1.62321353330067 0.68772899305037 0.85437115810664 + H 2.24843954154350 0.44911480934533 -0.80507400417066 + H 1.71758857053714 -0.95621525398904 0.16571105895021 + H -2.07446027253434 0.42230329241201 -1.30888571405916 + H -2.04100970730179 -0.74923527354801 1.61682991565534 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0421_s_+0.600_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0421_s_+0.600_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8f29aa0bc111312b8d62d3d9b2733ae6d2ef7219 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0421_s_+0.600_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0421_s_+0.600_sig_3.746_dft_opt E -284.215187585740 + C 1.53177835240364 0.09726688459807 -0.06123859315821 + O 0.24719042314863 0.27249502345483 -0.65538178836812 + C -0.83401369399746 -0.07005831668168 0.06676656571987 + O -0.55395130188248 -0.54066417987391 1.27350673349847 + N -2.02908837847451 0.04682024403964 -0.36899570405991 + H 1.62303173477845 0.68804976319799 0.85403889843687 + H 2.24575589090796 0.44941397148196 -0.80626890466509 + H 1.71768879981572 -0.95602708147736 0.16576737055415 + H -2.06863507310278 0.42365935080137 -1.31081622216382 + H -2.06564311229717 -0.76223778014092 1.64735141610580 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0422_s_+0.600_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0422_s_+0.600_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8abe29cbbca8ecd2a5d06bb612ab314f0a1ec695 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0422_s_+0.600_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0422_s_+0.600_sig_3.817_dft_opt E -284.208100643027 + C 1.53055410669741 0.09722772014846 -0.06125088786992 + O 0.24520496621701 0.27162051431937 -0.65371974614222 + C -0.83682160451458 -0.07139714086642 0.06954398511383 + O -0.55097775094437 -0.54111428697166 1.27435720159526 + N -2.03006054451084 0.04755263987431 -0.37069046825163 + H 1.62309812107160 0.68842452326705 0.85365812960179 + H 2.24326305784500 0.44949534105570 -0.80749658010880 + H 1.71762091079475 -0.95585688946185 0.16587964119666 + H -2.06306723807955 0.42483634872896 -1.31261402110317 + H -2.09018108727641 -0.77554156539394 1.67763508066820 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0423_s_+0.600_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0423_s_+0.600_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2520ea769a88dfe9912cbc7b780b43abc8a1039a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0423_s_+0.600_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0423_s_+0.600_sig_3.887_dft_opt E -284.201105711797 + C 1.52943674214872 0.09719151932396 -0.06127071296001 + O 0.24335513674286 0.27093713469781 -0.65210393261665 + C -0.83950072363918 -0.07257903108073 0.07222753399658 + O -0.54828923264564 -0.54134935653938 1.27515606337501 + N -2.03097773548293 0.04821514185021 -0.37228288594689 + H 1.62331769514893 0.68877462071742 0.85327783743813 + H 2.24092845269813 0.44949563552682 -0.80871565983788 + H 1.71749694446939 -0.95571526433562 0.16595920259672 + H -2.05773023252165 0.42584932514840 -1.31429525351258 + H -2.11464231311864 -0.78896250760888 1.70775265706756 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0424_s_+0.600_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0424_s_+0.600_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c8d441223a8e85bdd1972b141f69a514225e847d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0424_s_+0.600_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0424_s_+0.600_sig_3.958_dft_opt E -284.194220473889 + C 1.52841839582651 0.09715587517623 -0.06130010054300 + O 0.24163084132250 0.27035842565819 -0.65055017144761 + C -0.84206339137100 -0.07366452550492 0.07480904453006 + O -0.54586752627920 -0.54145588854097 1.27589701679454 + N -2.03184502015311 0.04880664036596 -0.37378501715793 + H 1.62361665693384 0.68907226565507 0.85291810848714 + H 2.23872895952467 0.44950089101772 -0.80990129678362 + H 1.71739082808121 -0.95559799125265 0.16596480860645 + H -2.05259029416366 0.42673610221784 -1.31586220452864 + H -2.13904375762176 -0.80236903189246 1.73775686244261 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0425_s_+0.600_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0425_s_+0.600_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6cb7b8748c1f0a6f91b5a799ca1271f11818f63a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0425_s_+0.600_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0425_s_+0.600_sig_4.029_dft_opt E -284.187461139589 + C 1.52750123419852 0.09711968249288 -0.06134268431321 + O 0.24002026597291 0.26991232516263 -0.64901723800949 + C -0.84451709881381 -0.07462968087332 0.07732510367354 + O -0.54372997637174 -0.54137644805325 1.27664087562643 + N -2.03265999572809 0.04932915004519 -0.37520874432201 + H 1.62405615229399 0.68932629958355 0.85256322539342 + H 2.23664402561282 0.44948095880542 -0.81109300649091 + H 1.71728877254585 -0.95550895452868 0.16589377937483 + H -2.04762405613797 0.42748284709998 -1.31733672066868 + H -2.16342564367249 -0.81583691063440 1.76761276993607 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0426_s_+0.600_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0426_s_+0.600_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..af67e098b0103d13ec963c6b241380849fa49359 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0426_s_+0.600_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0426_s_+0.600_sig_4.100_dft_opt E -284.180841291233 + C 1.52666706071080 0.09708521167915 -0.06139467369072 + O 0.23852944529922 0.26956008672016 -0.64755266888616 + C -0.84683668911414 -0.07549879603393 0.07976363961789 + O -0.54183196981890 -0.54116435948059 1.27733424651699 + N -2.03342158563543 0.04980746971536 -0.37654227153492 + H 1.62456422116050 0.68957191517707 0.85220126668878 + H 2.23469033282315 0.44941288199954 -0.81226611970330 + H 1.71716573860521 -0.95543485703278 0.16581262148957 + H -2.04286762608923 0.42813760207298 -1.31871056564824 + H -2.18774875154118 -0.82935464871695 1.79733837985012 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0427_s_+0.720_sig_2.471_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0427_s_+0.720_sig_2.471_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..11a29126da56b8bc5643f76d9b79dc7a4328242c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0427_s_+0.720_sig_2.471_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0427_s_+0.720_sig_2.471_dft_opt E -284.272946867495 + C 1.58265167995585 0.10039035069760 -0.06403813250981 + O 0.32486001082380 0.30467923334221 -0.71964661909098 + C -0.75123577303213 -0.02328602845285 -0.03514719067048 + O -0.67602891358840 -0.51404703574385 1.20510350888858 + N -1.99029559147314 0.02115924869288 -0.30304246059562 + H 1.63147366524435 0.68187047494983 0.85933909983896 + H 2.33593648296857 0.44632365440186 -0.77052065408688 + H 1.72996595215070 -0.95894083678999 0.15870841805953 + H -2.21196782067267 0.37895911347233 -1.22913744951563 + H -1.54796615147694 -0.52745732777002 1.12829221548234 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0428_s_+0.720_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0428_s_+0.720_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8aa359c5e795081dd61772bf5c96421e9b88860d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0428_s_+0.720_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0428_s_+0.720_sig_2.542_dft_opt E -284.286411763116 + C 1.57711357106196 0.10001255517829 -0.06330941233769 + O 0.31655389939070 0.30147119015185 -0.71283673737510 + C -0.75927951503217 -0.02795909480583 -0.02492503176362 + O -0.66391589189795 -0.51803950429851 1.21412800423825 + N -1.99533910634814 0.02340194602027 -0.30890294630309 + H 1.63033757536807 0.68280744303764 0.85909826974413 + H 2.32670433039174 0.44599240177102 -0.77382751151548 + H 1.72790107309691 -0.95868736449749 0.16055013385698 + H -2.20011874802118 0.38377668043954 -1.23748551369626 + H -1.57287100490993 -0.54257934719679 1.16106416365190 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0429_s_+0.720_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0429_s_+0.720_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..79c87733a629b2b79d5a1a5f321de5cf60530f9a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0429_s_+0.720_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0429_s_+0.720_sig_2.612_dft_opt E -284.295399701864 + C 1.57206631970973 0.09961969176306 -0.06278041906146 + O 0.30908459950875 0.29817485881875 -0.70684492330633 + C -0.76664635891457 -0.03231560845609 -0.01573383379265 + O -0.65247640449572 -0.52139209018727 1.22212833863864 + N -1.99970567823135 0.02555380802319 -0.31438449813912 + H 1.62894679999253 0.68335796237581 0.85888971078923 + H 2.31817608151539 0.44617637574208 -0.77679460486585 + H 1.72643187877310 -0.95850200695819 0.16171500796088 + H -2.18841629597569 0.38816652395980 -1.24520293952320 + H -1.59763591308217 -0.55706446978114 1.19402029299986 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0430_s_+0.720_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0430_s_+0.720_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0dedc7586ac92134932d22bc8ff455a35e8589dd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0430_s_+0.720_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0430_s_+0.720_sig_2.683_dft_opt E -284.300793421112 + C 1.56743797409028 0.09939150250506 -0.06235819614668 + O 0.30224421479505 0.29505956974753 -0.70145885414399 + C -0.77343928557368 -0.03647286357164 -0.00737706874053 + O -0.64167816297138 -0.52466597996338 1.22911019558474 + N -2.00354148212759 0.02777247351271 -0.31952711373953 + H 1.62784070751637 0.68466251532564 0.85820820793661 + H 2.31042143852322 0.44579899424743 -0.77982320634124 + H 1.72491302213402 -0.95805954781703 0.16350687685177 + H -2.17723411921786 0.39282534335074 -1.25205933231252 + H -1.62219184326843 -0.57216083203707 1.22653949235137 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0431_s_+0.720_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0431_s_+0.720_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a7527be5ac0faf7b8fad873177e70552f478e983 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0431_s_+0.720_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0431_s_+0.720_sig_2.754_dft_opt E -284.303293892234 + C 1.56320912272470 0.09915575839699 -0.06197676982560 + O 0.29597601400755 0.29240367941400 -0.69645267332404 + C -0.77987114599192 -0.04014669994709 0.00024951095941 + O -0.63154228600909 -0.52737405264791 1.23520524888951 + N -2.00704403683467 0.02975800309385 -0.32442290991083 + H 1.62699401157402 0.68561747733987 0.85770004161541 + H 2.30330680308190 0.44555650699276 -0.78255698812440 + H 1.72359840499800 -0.95773018197853 0.16487515617127 + H -2.16671625962713 0.39682996134945 -1.25844869032622 + H -1.64660166232337 -0.58692765961340 1.25900335027548 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0432_s_+0.720_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0432_s_+0.720_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dcc182d54a3cc5baa4e2c6d0f62bb89bc334620b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0432_s_+0.720_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0432_s_+0.720_sig_2.825_dft_opt E -284.303474578705 + C 1.55932432167577 0.09896242708975 -0.06165239549415 + O 0.29022277245442 0.29001434579545 -0.69184531674741 + C -0.78592071658130 -0.04347121331079 0.00723815887769 + O -0.62204629863593 -0.52990345495775 1.24047366632315 + N -2.01018215540002 0.03162522548057 -0.32901904061347 + H 1.62626995187393 0.68655047392395 0.85717035552651 + H 2.29678883720690 0.44528141556241 -0.78509715702965 + H 1.72237066877049 -0.95738793502172 0.16615646168101 + H -2.15673138727896 0.40048541429347 -1.26431003230578 + H -1.67087135998530 -0.60152020545534 1.29139799708211 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0433_s_+0.720_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0433_s_+0.720_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c18e1be11acfd72dd69df8e98cbfa30389c3082 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0433_s_+0.720_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0433_s_+0.720_sig_2.896_dft_opt E -284.301800073513 + C 1.55576638446214 0.09891597550337 -0.06134872320328 + O 0.28492224319736 0.28777371034166 -0.68763548584002 + C -0.79156595451466 -0.04654220894948 0.01366905789469 + O -0.61316079772760 -0.53297087745321 1.24481071699748 + N -2.01298881843799 0.03350201270747 -0.33328470659808 + H 1.62584661448437 0.68823713981128 0.85621506853112 + H 2.29084615058524 0.44441953310144 -0.78772340186225 + H 1.72105065440235 -0.95677946866093 0.16817339231582 + H -2.14729365781220 0.40434017842346 -1.26947950467320 + H -1.69501525453902 -0.61634466512507 1.32356614443772 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0434_s_+0.720_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0434_s_+0.720_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..10ea886cefe73af0acf203b2868819c23a64f35a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0434_s_+0.720_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0434_s_+0.720_sig_2.967_dft_opt E -284.298647466890 + C 1.55249943224002 0.09871275580901 -0.06115646967250 + O 0.28006172831832 0.28583748049813 -0.68365354465657 + C -0.79690183787229 -0.04927590440303 0.01963619644365 + O -0.60499785201542 -0.53448601330890 1.24914789456962 + N -2.01551993249237 0.03509478113557 -0.33729910228162 + H 1.62529589067906 0.68867214895297 0.85585790745632 + H 2.28521964954720 0.44445960909541 -0.78990630349023 + H 1.72014601343339 -0.95659411720229 0.16873526800605 + H -2.13802029316736 0.40711325374856 -1.27453085982930 + H -1.71910516357054 -0.63071380912541 1.35583850815458 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0435_s_+0.720_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0435_s_+0.720_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..732c8a3d148f7d1d9aab1fac5871df671e234ec6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0435_s_+0.720_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0435_s_+0.720_sig_3.037_dft_opt E -284.294322644868 + C 1.54950445948368 0.09837279242950 -0.06104749891629 + O 0.27562564153130 0.28425330832401 -0.67983297850615 + C -0.80196934059979 -0.05153638325198 0.02523324542103 + O -0.59754129166726 -0.53493304765573 1.25337178000182 + N -2.01777500483982 0.03631522882853 -0.34118395684251 + H 1.62467073309750 0.68784141963816 0.85615268563003 + H 2.27991025452362 0.44543619302734 -0.79160728823304 + H 1.71965202238866 -0.95682594521513 0.16782270962485 + H -2.12898997342569 0.40875827737237 -1.27957239049629 + H -1.74320412249222 -0.64425161489707 1.38830765931654 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0436_s_+0.720_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0436_s_+0.720_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..59e0f18f977006cc9fe977c83e1ac8bcddaec707 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0436_s_+0.720_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0436_s_+0.720_sig_3.108_dft_opt E -284.289090741096 + C 1.54678367640442 0.09827598664437 -0.06091402661563 + O 0.27147846985898 0.28229020308873 -0.67654520837849 + C -0.80663804767696 -0.05409418442854 0.03028033280218 + O -0.59055718722090 -0.53662935864077 1.25658665489292 + N -2.01987991160420 0.03788228428391 -0.34460722610988 + H 1.62427825180853 0.68879350494197 0.85548401230956 + H 2.27513322027138 0.44520292609838 -0.79368552878884 + H 1.71902947872467 -0.95644048436289 0.16883945827645 + H -2.12060911677645 0.41160353599257 -1.28360167784348 + H -1.76713554168947 -0.65862446091773 1.42033829115520 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0437_s_+0.720_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0437_s_+0.720_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bf0bcdc9edce293eaada3e476f416aecec6035e8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0437_s_+0.720_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0437_s_+0.720_sig_3.179_dft_opt E -284.283159657160 + C 1.54428710819505 0.09806906535740 -0.06083985745063 + O 0.26766800673410 0.28070703837765 -0.67334837939686 + C -0.81110496350691 -0.05624570291306 0.03504833338113 + O -0.58414076910634 -0.53743414486025 1.25973201524609 + N -2.02178825676590 0.03909419728894 -0.34788715724660 + H 1.62387623721398 0.68868213199477 0.85537248266558 + H 2.27059394252795 0.44572766138394 -0.79538753039591 + H 1.71869130451406 -0.95640839902408 0.16862296242013 + H -2.11249791693858 0.41345433935945 -1.28759969861692 + H -1.79099969926742 -0.67233250396477 1.45252498309399 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0438_s_+0.720_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0438_s_+0.720_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b9c0025e4986f755ad36c1662f27a064dbb2cdbb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0438_s_+0.720_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0438_s_+0.720_sig_3.250_dft_opt E -284.276708122050 + C 1.54198741297056 0.09787681063166 -0.06078195919390 + O 0.26413546200579 0.27930106228801 -0.67035017178302 + C -0.81533696383109 -0.05820677772339 0.03949870527652 + O -0.57818651515206 -0.53805240491983 1.26253332025362 + N -2.02354784719855 0.04020524993204 -0.35094580957186 + H 1.62357858835123 0.68854040841942 0.85527312052087 + H 2.26636203692933 0.44623365853984 -0.79699552924296 + H 1.71838397712374 -0.95639278921519 0.16833877342004 + H -2.10474409777275 0.41509071512937 -1.29128342742683 + H -1.81472115752619 -0.68602735908193 1.48459297444753 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0439_s_+0.720_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0439_s_+0.720_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a6bc6038a11b66cbd1aefe8d254a231a50530d64 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0439_s_+0.720_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0439_s_+0.720_sig_3.321_dft_opt E -284.269867674790 + C 1.53986651135269 0.09770578037827 -0.06073440106439 + O 0.26085295289925 0.27807305776563 -0.66752292603889 + C -0.81935766826874 -0.05999427348640 0.04367037179857 + O -0.57266558014756 -0.53851351141200 1.26502291095585 + N -2.02517944955433 0.04123801690933 -0.35379637078628 + H 1.62341109022733 0.68843771753690 0.85514768936695 + H 2.26241545251729 0.44665265203352 -0.79854598253830 + H 1.71806556265343 -0.95637461777840 0.16806968864319 + H -2.09732014690325 0.41656532202989 -1.29467371129485 + H -1.83829948377611 -0.69978740777675 1.51650861115814 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0440_s_+0.720_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0440_s_+0.720_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3e3bd38c4c6cfdb4f833d5b2c16c7a2b6e65d528 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0440_s_+0.720_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0440_s_+0.720_sig_3.392_dft_opt E -284.262734478292 + C 1.53791268190325 0.09755234467162 -0.06069774502572 + O 0.25780128606133 0.27692083406888 -0.66487095688110 + C -0.82318606393789 -0.06168223435783 0.04758304422201 + O -0.56756371672150 -0.53891245772275 1.26722440154271 + N -2.02669733760436 0.04221086004951 -0.35645719538471 + H 1.62331559771033 0.68837731395014 0.85499814131016 + H 2.25871824601515 0.44704164575875 -0.80003811304029 + H 1.71781689759488 -0.95634394565999 0.16781245247394 + H -2.09019752159865 0.41794344167640 -1.29778147036921 + H -1.86176520892252 -0.71351286033473 1.54830782105220 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0441_s_+0.720_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0441_s_+0.720_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d582cc609d0bf06217eee96619bdb2ac68c9f17a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0441_s_+0.720_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0441_s_+0.720_sig_3.462_dft_opt E -284.255396560258 + C 1.53611449612592 0.09741389995965 -0.06066657672740 + O 0.25497527136954 0.27577574488320 -0.66243066323047 + C -0.82682145942229 -0.06330903432163 0.05121631948652 + O -0.56284208560182 -0.53932849373818 1.26911592167927 + N -2.02812295928661 0.04313197536510 -0.35892418294312 + H 1.62321748316146 0.68836041777730 0.85483224852954 + H 2.25527029428943 0.44743261678449 -0.80143954335536 + H 1.71766530314743 -0.95629450553634 0.16758644934799 + H -2.08339606880104 0.41927185237114 -1.30060443276375 + H -1.88510742638202 -0.72712797974473 1.58003758497677 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0442_s_+0.720_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0442_s_+0.720_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..715582969848065ae3f5e9df3b4448b984f03904 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0442_s_+0.720_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0442_s_+0.720_sig_3.533_dft_opt E -284.247934236161 + C 1.53448185891630 0.09721910572432 -0.06064429613510 + O 0.25238801479673 0.27511365074326 -0.65992991455248 + C -0.83037413607271 -0.06453368650581 0.05470567363912 + O -0.55852041722202 -0.53901188670132 1.27108341190975 + N -2.02940992756466 0.04377373315019 -0.36132229981622 + H 1.62332461544503 0.68773291012184 0.85499895495137 + H 2.25199372408974 0.44811671345157 -0.80267006520752 + H 1.71748666414601 -0.95648867047756 0.16663593158096 + H -2.07687842117589 0.41989802408619 -1.30343405125997 + H -1.90835340675854 -0.74063815859267 1.61168413899010 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0443_s_+0.720_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0443_s_+0.720_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9d73e190adc0637a8d9985e1f2bed756867eb1ba --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0443_s_+0.720_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0443_s_+0.720_sig_3.604_dft_opt E -284.240419170476 + C 1.53300001610943 0.09711306170919 -0.06061935758793 + O 0.24996289601613 0.27451560349140 -0.65762548990287 + C -0.83366514207202 -0.06570890657571 0.05799925419178 + O -0.55457647363665 -0.53886484285093 1.27271959960158 + N -2.03065145284712 0.04453063694700 -0.36348391605950 + H 1.62370787491612 0.68780429493091 0.85476035912779 + H 2.24902887333998 0.44815073315252 -0.80407941923000 + H 1.71712046903026 -0.95647149055110 0.16648168449901 + H -2.07075790141749 0.42084189724163 -1.30587319388602 + H -1.93149287933864 -0.75476301049489 1.64298103434615 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0444_s_+0.720_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0444_s_+0.720_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9eb5e2923898c6adc56a162a179180123848fe7c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0444_s_+0.720_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0444_s_+0.720_sig_3.675_dft_opt E -284.232895034488 + C 1.53165202020281 0.09702822635918 -0.06059800240130 + O 0.24773358569642 0.27377122853018 -0.65554454950329 + C -0.83678026101111 -0.06693568102612 0.06105237439363 + O -0.55096178413370 -0.53893357207942 1.27405562271011 + N -2.03181678722542 0.04529811627669 -0.36546604127720 + H 1.62401481382441 0.68802619911977 0.85445073658342 + H 2.24626431624648 0.44817871799927 -0.80543292613968 + H 1.71692316757663 -0.95638969768495 0.16647587461333 + H -2.06494532549945 0.42188806338386 -1.30803066042938 + H -1.95454839997707 -0.76871736597846 1.67424341165037 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0445_s_+0.720_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0445_s_+0.720_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4eda27ca3f57040a7ed11d6386d1a0b79feaabbb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0445_s_+0.720_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0445_s_+0.720_sig_3.746_dft_opt E -284.225403790763 + C 1.53042107020846 0.09696720976917 -0.06056889601682 + O 0.24570178326101 0.27261915077269 -0.65381069135559 + C -0.83972237176586 -0.06840916266403 0.06376550254134 + O -0.54760650063756 -0.53960787730344 1.27490720471528 + N -2.03293279536923 0.04609080602028 -0.36725643228264 + H 1.62398999257140 0.68839497502308 0.85411088981096 + H 2.24369217894909 0.44839203188532 -0.80662108961012 + H 1.71708988133145 -0.95620197815048 0.16662315284144 + H -2.05945014137739 0.42320399907571 -1.30984562873149 + H -1.97749379447136 -0.78207801782831 1.70565933068764 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0446_s_+0.720_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0446_s_+0.720_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..14fd1d588ff43b9a612ae998ed39aa7a6ce26949 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0446_s_+0.720_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0446_s_+0.720_sig_3.817_dft_opt E -284.217984930443 + C 1.52930519386887 0.09691888699109 -0.06053685774644 + O 0.24382900244170 0.27147769558072 -0.65221775128866 + C -0.84252484078687 -0.06985674984979 0.06629086763868 + O -0.54452751618818 -0.54035533591696 1.27553848728364 + N -2.03399613570383 0.04682513834714 -0.36891741291308 + H 1.62396283715111 0.68878551915498 0.85377650341745 + H 2.24129649573403 0.44862096056511 -0.80773736148103 + H 1.71733953352183 -0.95599970910517 0.16678776574561 + H -2.05423901468010 0.42449039151654 -1.31146908265980 + H -2.00033056245857 -0.79529606718366 1.73703477210364 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0447_s_+0.720_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0447_s_+0.720_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2400afb8a7da72d63cd2d1d33c86c05886fedd28 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0447_s_+0.720_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0447_s_+0.720_sig_3.887_dft_opt E -284.210663650949 + C 1.52829874259505 0.09686758703538 -0.06052053907836 + O 0.24207886387568 0.27073170982890 -0.65057465585850 + C -0.84520500101077 -0.07101194728190 0.06879317008598 + O -0.54176110831742 -0.54059720293076 1.27624993337487 + N -2.03499465374855 0.04743294848734 -0.37049820352676 + H 1.62424389704200 0.68906363172146 0.85346970720272 + H 2.23905678939107 0.44871150179595 -0.80888160688761 + H 1.71739861721190 -0.95587661443559 0.16681809136526 + H -2.04924049619398 0.42544609964173 -1.31304905520507 + H -2.02308495104499 -0.80884166656250 1.76817334062748 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0448_s_+0.720_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0448_s_+0.720_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b1f2a7afefbb0a69308ec53843cdfd726953b122 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0448_s_+0.720_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0448_s_+0.720_sig_3.958_dft_opt E -284.203452213026 + C 1.52739970376101 0.09681756310702 -0.06051765678485 + O 0.24045783012438 0.27018114691142 -0.64896155841829 + C -0.84775825532099 -0.07200444018116 0.07122358595402 + O -0.53928494806958 -0.54057714116005 1.27695073658545 + N -2.03593718801920 0.04796414070942 -0.37198200241342 + H 1.62469078987265 0.68929924207903 0.85316578881852 + H 2.23696753989564 0.44872958702795 -0.81002711311914 + H 1.71740641758938 -0.95578773121604 0.16679189763421 + H -2.04447303460486 0.42622378619491 -1.31453346504344 + H -2.04577204862844 -0.82253456317249 1.79915502328694 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0449_s_+0.720_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0449_s_+0.720_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8c9171ce32536a0ea2b47c9abff3ef5d03471121 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0449_s_+0.720_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0449_s_+0.720_sig_4.029_dft_opt E -284.196363573435 + C 1.52658810352888 0.09678164395719 -0.06051255441751 + O 0.23897528219095 0.26952492402389 -0.64752393051143 + C -0.85017717234935 -0.07304345018091 0.07346979838762 + O -0.53702639694572 -0.54075332961840 1.27743171483522 + N -2.03683783797558 0.04848237884430 -0.37334128579973 + H 1.62504300993420 0.68960018185128 0.85284699009360 + H 2.23502517882260 0.44878793196927 -0.81109495194933 + H 1.71754095681412 -0.95566007243267 0.16683530310393 + H -2.03996044548114 0.42706666061504 -1.31582991736022 + H -2.06835979513896 -0.83602445072899 1.83013325241784 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0450_s_+0.720_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0450_s_+0.720_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f77b9b5ce1bdfa7116221cff6618aedfc8f35032 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0450_s_+0.720_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0450_s_+0.720_sig_4.100_dft_opt E -284.189415096448 + C 1.52586174958845 0.09675916275244 -0.06050354454971 + O 0.23762153338386 0.26877332297445 -0.64624228091034 + C -0.85247444116864 -0.07413331871681 0.07553861716403 + O -0.53497513174983 -0.54112816860262 1.27770600050878 + N -2.03770347399953 0.04898319960068 -0.37458856546900 + H 1.62530476544758 0.68994666694608 0.85252775217564 + H 2.23321915243708 0.44890423822347 -0.81208366966281 + H 1.71780231796032 -0.95549813874899 0.16692220368496 + H -2.03568738611369 0.42796303990408 -1.31695722795484 + H -2.09085653858560 -0.84929522623278 1.86111503881328 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0451_s_+0.840_sig_2.542_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0451_s_+0.840_sig_2.542_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cea1b851de0b70c97a7ab4cded62c75a80e49d1c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0451_s_+0.840_sig_2.542_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0451_s_+0.840_sig_2.542_dft_opt E -284.275803877343 + C 1.57467126056719 0.09979397492400 -0.06290106331153 + O 0.31406198840680 0.30056517732446 -0.71178354289681 + C -0.76423471183639 -0.02819235188841 -0.02556659840435 + O -0.65993663592568 -0.51792787534785 1.21413152125211 + N -1.99687965561293 0.02310573271761 -0.30786414082928 + H 1.62914934423535 0.68327101632835 0.85901171760680 + H 2.32349871619260 0.44563908796748 -0.77427055418270 + H 1.72671425660303 -0.95865351902822 0.16135206679372 + H -2.19209941891989 0.38493322064342 -1.23814027133465 + H -1.50983552871007 -0.55648807604084 1.20401432470667 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0452_s_+0.840_sig_2.612_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0452_s_+0.840_sig_2.612_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6727deeff5f5fff659d2c3aaf7583b407f65af13 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0452_s_+0.840_sig_2.612_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0452_s_+0.840_sig_2.612_dft_opt E -284.290618567979 + C 1.56973276787450 0.09945088218588 -0.06238452411207 + O 0.30661123062395 0.29746010843835 -0.70561473704978 + C -0.77160624267628 -0.03249247875507 -0.01628871588908 + O -0.64835792696417 -0.52120034758176 1.22239786474643 + N -2.00134034358767 0.02523683631038 -0.31344783743158 + H 1.62819141345482 0.68398979445463 0.85870950765940 + H 2.31507009417884 0.44558778208563 -0.77740768505763 + H 1.72522579455133 -0.95840710443194 0.16270917743313 + H -2.18022936708603 0.38935943132957 -1.24581211310844 + H -1.53305650946929 -0.57147646783568 1.23722385680961 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0453_s_+0.840_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0453_s_+0.840_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..62b18b76e213208859f6e996dd246f923b0dcd3b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0453_s_+0.840_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0453_s_+0.840_sig_2.683_dft_opt E -284.300539853171 + C 1.56522116397563 0.09918049669253 -0.06194349173586 + O 0.29981470438049 0.29449355980656 -0.70006216736923 + C -0.77849783864592 -0.03649235492212 -0.00789691973848 + O -0.63739483529075 -0.52440783110106 1.22948879764972 + N -2.00534810559045 0.02732634497621 -0.31869269737621 + H 1.62735355908584 0.68492138530206 0.85825349406918 + H 2.30736490142884 0.44544239209301 -0.78036487188896 + H 1.72398033546216 -0.95807240902318 0.16415280022955 + H -2.16898818697232 0.39362485344169 -1.25274653607881 + H -1.55607309543353 -0.58628615326569 1.27036401333910 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0454_s_+0.840_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0454_s_+0.840_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..71cddc165b13ab5a2f1f3092bfdf97941a4286b9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0454_s_+0.840_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0454_s_+0.840_sig_2.754_dft_opt E -284.306543889779 + C 1.56107750266211 0.09894806884647 -0.06158927540602 + O 0.29356859409163 0.29188539601241 -0.69492370952942 + C -0.78494425972591 -0.04008480946915 -0.00017492949619 + O -0.62714304119775 -0.52721817677005 1.23579273803213 + N -2.00892133452298 0.02926777609781 -0.32364201308424 + H 1.62665060849147 0.68575134500894 0.85778630255659 + H 2.30025581824132 0.44531466450253 -0.78314763876916 + H 1.72279127897814 -0.95776197806207 0.16534101083953 + H -2.15815664710100 0.39744682229726 -1.25915888573301 + H -1.57897687731702 -0.60099996496414 1.30344709118979 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0455_s_+0.840_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0455_s_+0.840_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6b4f95abc39cf585b488cc9b391e5dd7e478e048 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0455_s_+0.840_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0455_s_+0.840_sig_2.825_dft_opt E -284.309414095087 + C 1.55726828977712 0.09875932807311 -0.06129639881390 + O 0.28783171173893 0.28959801177311 -0.69017919563622 + C -0.79097380629778 -0.04332136239640 0.00691975649467 + O -0.61753306847846 -0.52968356092539 1.24136293294603 + N -2.01211452994796 0.03108885594945 -0.32827326595451 + H 1.62610173673902 0.68657288165817 0.85727979654161 + H 2.29371515296603 0.44511455380559 -0.78577348208432 + H 1.72162232926110 -0.95744571864853 0.16643370517166 + H -2.14782822963891 0.40091289089405 -1.26503103844842 + H -1.60171421771909 -0.61574070358315 1.33643074878340 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0456_s_+0.840_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0456_s_+0.840_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..722a694df04a77535ddd8c3bc527c885efe2652d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0456_s_+0.840_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0456_s_+0.840_sig_2.896_dft_opt E -284.309776406284 + C 1.55379025749599 0.09858852289519 -0.06106501799085 + O 0.28256742063524 0.28751318153427 -0.68576841217547 + C -0.79663955731921 -0.04626003844171 0.01346793324848 + O -0.60859416507354 -0.53177062575948 1.24635249481614 + N -2.01498424416901 0.03281416846607 -0.33259727081451 + H 1.62569131914101 0.68729655299340 0.85678184397769 + H 2.28765877014973 0.44496929745343 -0.78825818474448 + H 1.72061637626815 -0.95715444485379 0.16732583793354 + H -2.13796340748965 0.40401628834796 -1.27043247972974 + H -1.62434502213869 -0.63044056573535 1.36934484097920 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0457_s_+0.840_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0457_s_+0.840_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..74fbafd0b3cc5b81760cc81e05c7327260367965 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0457_s_+0.840_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0457_s_+0.840_sig_2.967_dft_opt E -284.308143532311 + C 1.55058943769242 0.09836436411037 -0.06086733492281 + O 0.27777691256285 0.28550769938821 -0.68175703590537 + C -0.80195147037085 -0.04892266433442 0.01943452226433 + O -0.60027861878893 -0.53332718893526 1.25083292605789 + N -2.01757683739252 0.03441210428648 -0.33665933393949 + H 1.62518429392366 0.68758535983581 0.85650131620862 + H 2.28205378743845 0.44518331908994 -0.79039688494385 + H 1.71991581786924 -0.95700658340102 0.16769423960545 + H -2.12858892226086 0.40664910504471 -1.27547729821942 + H -1.64685319727346 -0.64476926478483 1.40229280429464 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0458_s_+0.840_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0458_s_+0.840_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..444cb4646cfcad8e809ed5e9699b0ec0aaa97753 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0458_s_+0.840_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0458_s_+0.840_sig_3.037_dft_opt E -284.304927397332 + C 1.54767736563811 0.09818188193955 -0.06071443976159 + O 0.27334014333359 0.28364756449019 -0.67801493994733 + C -0.80696568809662 -0.05142400007171 0.02496419614825 + O -0.59256084809687 -0.53474460139236 1.25480361451446 + N -2.01994025486502 0.03592756016518 -0.34040557188339 + H 1.62482625174186 0.68797271007699 0.85614349544583 + H 2.27684367497574 0.44532110097999 -0.79249464756554 + H 1.71930873146898 -0.95682059026641 0.16810287020966 + H -2.11963976192804 0.40911698167052 -1.28003219360681 + H -1.66924452947173 -0.65913936669193 1.43516368244646 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0459_s_+0.840_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0459_s_+0.840_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3a42672fc3ef4fd509e1a704f034a3ff7f7597b7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0459_s_+0.840_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0459_s_+0.840_sig_3.108_dft_opt E -284.300466624184 + C 1.54501625720785 0.09798534283554 -0.06060371051454 + O 0.26925120774055 0.28195869576683 -0.67452301251166 + C -0.81169230025433 -0.05370854524366 0.03008846647456 + O -0.58542138257829 -0.53579404684077 1.25840496870489 + N -2.02209591043891 0.03728117833345 -0.34390739375443 + H 1.62451062374257 0.68807844066513 0.85591888968417 + H 2.27199906378937 0.44566377146778 -0.79440014474959 + H 1.71886690859169 -0.95672192291518 0.16815519146987 + H -2.11111054680855 0.41120216404499 -1.28425507484919 + H -1.69153251509195 -0.67329486831412 1.46803729854592 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0460_s_+0.840_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0460_s_+0.840_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..67597d40c4f9e9e92c1dbbcd9652e00d6e19bcbd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0460_s_+0.840_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0460_s_+0.840_sig_3.179_dft_opt E -284.295040391460 + C 1.54257514262260 0.09789233494176 -0.06050170966669 + O 0.26545908887204 0.28006658986132 -0.67148139787412 + C -0.81606085694066 -0.05608550413280 0.03474295047896 + O -0.57875630355137 -0.53730973564795 1.26130468166402 + N -2.02410198669319 0.03877244594450 -0.34705810453428 + H 1.62420836747347 0.68892968481914 0.85528605924717 + H 2.26760245817045 0.44552740998008 -0.79634510368295 + H 1.71846555562610 -0.95635315773332 0.16903128486294 + H -2.10312580795569 0.41374534965769 -1.28783235810980 + H -1.71365162482376 -0.68770804049043 1.50071673751476 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0461_s_+0.840_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0461_s_+0.840_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1cdc82727775c4e64b00f8f76b4426edc15e441e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0461_s_+0.840_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0461_s_+0.840_sig_3.250_dft_opt E -284.288871807420 + C 1.54033714464405 0.09769440092939 -0.06044379123908 + O 0.26196643176719 0.27862462978495 -0.66844767243112 + C -0.82028548504739 -0.05804142112500 0.03916378456980 + O -0.57261694695992 -0.53792655377813 1.26419965338689 + N -2.02592896983851 0.03988400628626 -0.35010747674740 + H 1.62397566354683 0.68875045049322 0.85520045767858 + H 2.26339388128296 0.44608512936241 -0.79795860663955 + H 1.71827138732089 -0.95634080370940 0.16870032977575 + H -2.09539351418529 0.41531946076808 -1.29141971741520 + H -1.73568103843082 -0.70155191761177 1.53352038766133 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0462_s_+0.840_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0462_s_+0.840_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88ee598fed10a3dde94191c9c55794cdd8a431ce --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0462_s_+0.840_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0462_s_+0.840_sig_3.321_dft_opt E -284.282153184252 + C 1.53828901977323 0.09751640296031 -0.06039945161464 + O 0.25872352442775 0.27741868599879 -0.66554779857820 + C -0.82429973739957 -0.05979247331272 0.04332049555804 + O -0.56693543787383 -0.53832099772761 1.26682980348756 + N -2.02762046201678 0.04088078832936 -0.35296863058844 + H 1.62392439234647 0.68856346333150 0.85511169876457 + H 2.25947107918515 0.44657047505079 -0.79952233301650 + H 1.71805640330924 -0.95634468440549 0.16832180823162 + H -2.08802644628958 0.41667668553590 -1.29473847450945 + H -1.75758150666208 -0.71547735646082 1.56618088146546 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0463_s_+0.840_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0463_s_+0.840_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6c6cd41c45a8c85e62afd18c270670d502d7efaf --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0463_s_+0.840_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0463_s_+0.840_sig_3.392_dft_opt E -284.275031326845 + C 1.53641066063349 0.09728389442682 -0.06037336648409 + O 0.25574323761901 0.27653278091880 -0.66266018611675 + C -0.82820162765939 -0.06123467517340 0.04726157150072 + O -0.56169483849782 -0.53815662368508 1.26942020857288 + N -2.02915123752493 0.04162078780036 -0.35572476816371 + H 1.62396088615783 0.68779586410158 0.85533894230390 + H 2.25570721508679 0.44744448137506 -0.80089125017524 + H 1.71794620349075 -0.95656558611588 0.16721388041509 + H -2.08089472399946 0.41742514119793 -1.29798977545643 + H -1.77938430430627 -0.72910561834620 1.59884628300361 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0464_s_+0.840_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0464_s_+0.840_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ef638a7df0179256214686387fc617ae0206bd87 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0464_s_+0.840_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0464_s_+0.840_sig_3.462_dft_opt E -284.267621696836 + C 1.53469327425562 0.09715138986018 -0.06033115319023 + O 0.25298299390878 0.27534079993561 -0.66019578689964 + C -0.83180505424095 -0.06286504191172 0.05081589508924 + O -0.55680576398264 -0.53863561586994 1.27134686632875 + N -2.03061662052187 0.04253753208295 -0.35817847606919 + H 1.62394637283841 0.68782886448128 0.85515087526152 + H 2.25231192451109 0.44782555752708 -0.80230878046796 + H 1.71789599174312 -0.95649440849227 0.16703352671279 + H -2.07428576705616 0.41875630224388 -1.30067903575762 + H -1.80101008585538 -0.74291639435704 1.63134898959233 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0465_s_+0.840_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0465_s_+0.840_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a9945f6d933152c6672f1e3f92d7d0d6499c9d24 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0465_s_+0.840_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0465_s_+0.840_sig_3.533_dft_opt E -284.260007594041 + C 1.53313203928915 0.09703312550447 -0.06028676765380 + O 0.25044777556920 0.27417472525755 -0.65793070194510 + C -0.83521670636706 -0.06443316859289 0.05409029826338 + O -0.55229399236323 -0.53913350969272 1.27295370433143 + N -2.03199250568977 0.04339559284476 -0.36044560571908 + H 1.62394313648263 0.68791026548091 0.85495154114360 + H 2.24917013463411 0.44818955471539 -0.80363415691561 + H 1.71793049896447 -0.95640498094958 0.16690171980362 + H -2.06806040463644 0.42004316523140 -1.30309869470447 + H -1.82250739028307 -0.75663326839928 1.66380263469603 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0466_s_+0.840_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0466_s_+0.840_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..42f9b10c6f0f225cea083ae6d2fad6d2838ba8bf --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0466_s_+0.840_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0466_s_+0.840_sig_3.604_dft_opt E -284.252271693582 + C 1.53171937435699 0.09692798322475 -0.06024061289936 + O 0.24811205884644 0.27320786115261 -0.65577413620824 + C -0.83845662170312 -0.06582188806614 0.05716019930285 + O -0.54815136846446 -0.53944078986170 1.27436900105660 + N -2.03328668673535 0.04417015542598 -0.36255360938726 + H 1.62408960780906 0.68801583156041 0.85473953712030 + H 2.24626805909062 0.44843980385338 -0.80491919629179 + H 1.71791153679960 -0.95632804777208 0.16679600903031 + H -2.06218969431140 0.42117301910675 -1.30532198209067 + H -1.84387674498837 -0.77047894582395 1.69611709616725 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0467_s_+0.840_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0467_s_+0.840_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7c76eb20c3a3b3a4a6baeb46d312d2a11dc96bd0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0467_s_+0.840_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0467_s_+0.840_sig_3.675_dft_opt E -284.244487756075 + C 1.53044905089603 0.09683914572211 -0.06019608366822 + O 0.24595887549898 0.27238914452885 -0.65371104422820 + C -0.84153823362188 -0.06707176216677 0.06006004879098 + O -0.54436708399413 -0.53961658414026 1.27562775780013 + N -2.03450441961444 0.04488655671164 -0.36451730358997 + H 1.62438527310655 0.68818746155096 0.85448761100352 + H 2.24357902112963 0.44857184866895 -0.80619348314903 + H 1.71786891424749 -0.95624606087902 0.16674875043901 + H -2.05664614998308 0.42219705202358 -1.30736088913041 + H -1.86514849506516 -0.78444859152003 1.72828656803219 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0468_s_+0.840_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0468_s_+0.840_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..36369321db608f02f07a85a62b541f6f55c00b38 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0468_s_+0.840_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0468_s_+0.840_sig_3.746_dft_opt E -284.236703116342 + C 1.52930814528811 0.09676984583973 -0.06015114633526 + O 0.24398642220243 0.27149274625197 -0.65183400736233 + C -0.84446061195305 -0.06833291477054 0.06274552877371 + O -0.54090000400900 -0.53994588318740 1.27661612379304 + N -2.03565801187111 0.04559206677451 -0.36632187805384 + H 1.62464992723431 0.68846650611935 0.85419131836179 + H 2.24108664778831 0.44869122255780 -0.80740975674017 + H 1.71795226546945 -0.95611712072253 0.16681034367557 + H -2.05142378347631 0.42327342912077 -1.30916350426320 + H -1.88632178217316 -0.79828813748366 1.76042016885070 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0469_s_+0.840_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0469_s_+0.840_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..63aeba13280e00a3e91658e305884870c2c8e02b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0469_s_+0.840_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0469_s_+0.840_sig_3.817_dft_opt E -284.228960822911 + C 1.52827607906692 0.09671899501875 -0.06009926140319 + O 0.24218630795870 0.27046937310741 -0.65017588000677 + C -0.84722642392668 -0.06965730448554 0.06518928928211 + O -0.53769768681097 -0.54054359091415 1.27727688291969 + N -2.03675692236100 0.04628336518320 -0.36796908040403 + H 1.62479436849037 0.68884448196711 0.85387008175102 + H 2.23878405650081 0.44884145055442 -0.80852698127593 + H 1.71818488995495 -0.95593456179437 0.16698368832838 + H -2.04651713307519 0.42444794235262 -1.31072141386061 + H -1.90736256729791 -0.81187306508943 1.79257731776933 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0470_s_+0.840_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0470_s_+0.840_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..76af52c14c7b6a9f9f94ceea6303853d6e4882b1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0470_s_+0.840_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0470_s_+0.840_sig_3.887_dft_opt E -284.221298229455 + C 1.52736097741398 0.09667879491187 -0.06004907169967 + O 0.24052888753070 0.26962228835519 -0.64856716029132 + C -0.84986510008504 -0.07083419134723 0.06751789582789 + O -0.53479627603987 -0.54097047574215 1.27785124683111 + N -2.03779926774711 0.04690994508499 -0.36950166036418 + H 1.62509953595489 0.68924496698270 0.85352949136213 + H 2.23665361616348 0.44888581129841 -0.80964198508459 + H 1.71836744574045 -0.95576434448424 0.16717496767208 + H -2.04188647956745 0.42548511102281 -1.31215819194924 + H -1.92830787186402 -0.82559105308234 1.82459672359579 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0471_s_+0.840_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0471_s_+0.840_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d571a552476f94e0d674068ea2557406771b6366 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0471_s_+0.840_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0471_s_+0.840_sig_3.958_dft_opt E -284.213745307173 + C 1.52655768411602 0.09663945142189 -0.06001220841197 + O 0.23899195780952 0.26912105294351 -0.64691633283425 + C -0.85238940311886 -0.07172185792302 0.06982251770819 + O -0.53221734563236 -0.54089895273794 1.27851206551287 + N -2.03878489052316 0.04746492543034 -0.37093202837923 + H 1.62573009266781 0.68965179843314 0.85314416850624 + H 2.23467503569999 0.44870089394995 -0.81083274540422 + H 1.71836124113405 -0.95564289831950 0.16736144528711 + H -2.03747032818639 0.42624972105334 -1.31354049930646 + H -1.94917937386662 -0.83975971205171 1.85635421152173 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0472_s_+0.840_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0472_s_+0.840_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a62e0f5bc56883d12b5b1db5a26144acb86a6efb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0472_s_+0.840_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0472_s_+0.840_sig_4.029_dft_opt E -284.206320420611 + C 1.52584730249474 0.09660315860609 -0.05998377178411 + O 0.23758530203536 0.26869964427445 -0.64535605599211 + C -0.85478131876703 -0.07251567685414 0.07201475419054 + O -0.52989827639628 -0.54070878295917 1.27908540881762 + N -2.03971928285502 0.04797499073751 -0.37224625219814 + H 1.62641904391251 0.69005410521489 0.85275330377729 + H 2.23284556810559 0.44847937542812 -0.81199129509394 + H 1.71835523302059 -0.95553303764661 0.16754197422297 + H -2.03329332100057 0.42691698812238 -1.31480221930785 + H -1.96995281534990 -0.85396657422353 1.88802586726773 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0473_s_+0.840_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0473_s_+0.840_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..772624a83057e040b2561036f1b775680b41994a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0473_s_+0.840_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0473_s_+0.840_sig_4.100_dft_opt E -284.199034475050 + C 1.52522638641460 0.09658738556911 -0.05995639574835 + O 0.23631564234329 0.26805876389523 -0.64399911502329 + C -0.85703538548226 -0.07344555760385 0.07401117938342 + O -0.52780150739716 -0.54090097537689 1.27938061361230 + N -2.04061087337251 0.04849383583258 -0.37342955030553 + H 1.62694207926427 0.69055724171238 0.85233377031098 + H 2.23114898913069 0.44835196065253 -0.81306898373601 + H 1.71856886218320 -0.95535355618296 0.16781793556254 + H -2.02936614702466 0.42774553045483 -1.31584985176209 + H -1.99064842375946 -0.86783339845297 1.91976650030603 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0474_s_+0.960_sig_2.683_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0474_s_+0.960_sig_2.683_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..28837a1c2d0539d66996f660edc884cdc07b796d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0474_s_+0.960_sig_2.683_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0474_s_+0.960_sig_2.683_dft_opt E -284.291540444928 + C 1.56302866389365 0.09895797367958 -0.06141130170284 + O 0.29699299273601 0.29356516206150 -0.69779365169875 + C -0.78348922708904 -0.03707891488660 -0.00684625746386 + O -0.63244602823952 -0.52449791867284 1.23003311576178 + N -2.00709392216525 0.02723775360973 -0.31872343880130 + H 1.62724076453353 0.68526527373492 0.85831364709512 + H 2.30382792070528 0.44512639525735 -0.78129850185389 + H 1.72334776014135 -0.95802220882947 0.16501726851370 + H -2.16150166102510 0.39460583962186 -1.25395736990582 + H -1.48706769759090 -0.59890210137603 1.31099774895586 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0475_s_+0.960_sig_2.754_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0475_s_+0.960_sig_2.754_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c509a9a930586fb1f99f246071c7d4fb3417fea4 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0475_s_+0.960_sig_2.754_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0475_s_+0.960_sig_2.754_dft_opt E -284.303057464851 + C 1.55900723585212 0.09875758653400 -0.06111495124391 + O 0.29078961793123 0.29103338845859 -0.69252474746192 + C -0.78988428557982 -0.04062131954022 0.00096930699583 + O -0.62215977609861 -0.52729679643702 1.23667497404214 + N -2.01067085340279 0.02917455751285 -0.32369579017198 + H 1.62678952517264 0.68611268289124 0.85777345132112 + H 2.29672804053451 0.44500960247229 -0.78424940267725 + H 1.72225577509615 -0.95768196110357 0.16610846660691 + H -2.15028532756684 0.39833725131318 -1.26036168973726 + H -1.50851435023859 -0.61385992010133 1.34456801622631 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0476_s_+0.960_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0476_s_+0.960_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a70888c92e2b66168f6f9aba99993801e06f03fd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0476_s_+0.960_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0476_s_+0.960_sig_2.825_dft_opt E -284.310206779973 + C 1.55531619232781 0.09858865915408 -0.06087759542849 + O 0.28510553093977 0.28876942163713 -0.68769302493069 + C -0.79585404505707 -0.04382756633291 0.00812719654865 + O -0.61247434810907 -0.52970628564290 1.24254274319754 + N -2.01387298746342 0.03100523333422 -0.32831953357558 + H 1.62643575745422 0.68691617124332 0.85721614341386 + H 2.29019916823522 0.44486522164685 -0.78700559284293 + H 1.72123163017621 -0.95734714635213 0.16708311844180 + H -2.13965306641886 0.40169926016208 -1.26619297954630 + H -1.52973287668482 -0.62881449664974 1.37808096662215 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0477_s_+0.960_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0477_s_+0.960_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..84691856ca8b8a5aea2b94a5299ec0d1404cf16c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0477_s_+0.960_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0477_s_+0.960_sig_2.896_dft_opt E -284.313875923048 + C 1.55192401289068 0.09840208927271 -0.06067664402847 + O 0.27992599076527 0.28663105362157 -0.68328402576389 + C -0.80144427295899 -0.04673078641811 0.01464726922687 + O -0.60339644014763 -0.53167589290708 1.24774499679236 + N -2.01676118199356 0.03274671486743 -0.33263117704482 + H 1.62607162815485 0.68749871635758 0.85675616378638 + H 2.28418196382385 0.44488235186480 -0.78948058798709 + H 1.72042618590317 -0.95708463994107 0.16776661617154 + H -2.12962016466650 0.40466371312920 -1.27155171360576 + H -1.55075957557115 -0.64357930024703 1.41158453325288 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0478_s_+0.960_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0478_s_+0.960_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..365eb178c78e055b3b2b0807996f14275f9ec288 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0478_s_+0.960_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0478_s_+0.960_sig_2.967_dft_opt E -284.314777451954 + C 1.54883762764442 0.09821159965461 -0.06052397407325 + O 0.27516677811830 0.28468019578561 -0.67917654574914 + C -0.80670825442544 -0.04937836464937 0.02068066525800 + O -0.59496633805572 -0.53323790150131 1.25245139248018 + N -2.01937862863216 0.03434730279522 -0.33666635472218 + H 1.62581416577323 0.68787258724952 0.85637826893884 + H 2.27858551472534 0.44505220189598 -0.79179188921855 + H 1.71981466560891 -0.95688985863295 0.16814299658734 + H -2.12006400505234 0.40723794848966 -1.27649474932980 + H -1.57167358940454 -0.65819818878696 1.44507966082857 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0479_s_+0.960_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0479_s_+0.960_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d5283a6f7a73cc4c7f386921eebf0117702e6bfd --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0479_s_+0.960_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0479_s_+0.960_sig_3.037_dft_opt E -284.313479148230 + C 1.54601425873587 0.09803340217577 -0.06042195177000 + O 0.27077058414500 0.28281046050281 -0.67536768972763 + C -0.81166333703628 -0.05186865958923 0.02626593364363 + O -0.58711978624775 -0.53460842852989 1.25667082851193 + N -2.02175270003957 0.03584843563124 -0.34041160216098 + H 1.62557434910971 0.68816667321642 0.85601824798777 + H 2.27337331139098 0.44531823148691 -0.79396379004323 + H 1.71936889676842 -0.95671029132347 0.16836463406875 + H -2.11094350134353 0.40957764937801 -1.28099285039838 + H -1.59245576078286 -0.67266303694856 1.47857636178813 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0480_s_+0.960_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0480_s_+0.960_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..62d6d608f2f91ccbbdc4b327791063af66a37077 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0480_s_+0.960_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0480_s_+0.960_sig_3.108_dft_opt E -284.310442495701 + C 1.54342924304526 0.09784516560816 -0.06034988648856 + O 0.26671948242208 0.28105319463648 -0.67183746672895 + C -0.81634036266591 -0.05418348959507 0.03142018293747 + O -0.57980713536215 -0.53571104465010 1.26045202675903 + N -2.02392482923477 0.03721046096184 -0.34390721944808 + H 1.62533881240345 0.68825258469158 0.85576333736370 + H 2.26852492789781 0.44575334417880 -0.79593601455231 + H 1.71909553142780 -0.95659321288899 0.16832528381958 + H -2.10230642743373 0.41161974124015 -1.28512287551015 + H -1.61308219849984 -0.68689539628284 1.51208660844826 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0481_s_+0.960_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0481_s_+0.960_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..952a04bebea166f44f36d1fa0f93fef2625b3903 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0481_s_+0.960_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0481_s_+0.960_sig_3.179_dft_opt E -284.306039804213 + C 1.54106393779021 0.09766161306559 -0.06030283211576 + O 0.26297606499991 0.27940807048065 -0.66854117197156 + C -0.82076430917992 -0.05633287438390 0.03620913063189 + O -0.57301125962779 -0.53661880931833 1.26384912201106 + N -2.02591826005929 0.03846032511718 -0.34716815228682 + H 1.62515686290859 0.68824077035986 0.85555505411760 + H 2.26400356759061 0.44626808711106 -0.79777704787862 + H 1.71894463660425 -0.95650695335437 0.16813411159550 + H -2.09410083733606 0.41343267049577 -1.28890849043588 + H -1.63357225969051 -0.70100558677352 1.54556267303260 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0482_s_+0.960_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0482_s_+0.960_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1de413e124545459c7a37abfd61bd8a9821895f6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0482_s_+0.960_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0482_s_+0.960_sig_3.250_dft_opt E -284.300574334485 + C 1.53889491136934 0.09748923950853 -0.06026865135168 + O 0.25952465378570 0.27784087454592 -0.66549945474574 + C -0.82494234921339 -0.05836309595579 0.04062464330069 + O -0.56667449276809 -0.53743183883706 1.26683001162812 + N -2.02775573391377 0.03961148032326 -0.35019253104951 + H 1.62498452030035 0.68819901088863 0.85536883858825 + H 2.25980417505437 0.44681753798421 -0.79947950696518 + H 1.71888992038115 -0.95642704079582 0.16788723207730 + H -2.08634681557933 0.41509834232951 -1.29234103660944 + H -1.65389178071634 -0.71498565139139 1.57901298792719 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0483_s_+0.960_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0483_s_+0.960_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..329619dc2220a48ae7d5071a388f5051fd351cdb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0483_s_+0.960_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0483_s_+0.960_sig_3.321_dft_opt E -284.294297173586 + C 1.53690977303659 0.09732957262530 -0.06023852498304 + O 0.25634641708184 0.27636900996824 -0.66269310598701 + C -0.82888928307723 -0.06027075142307 0.04468761936456 + O -0.56076613822714 -0.53816302395429 1.26941394016119 + N -2.02946042129033 0.04066330495432 -0.35299397850079 + H 1.62483725244764 0.68814783111212 0.85519985687668 + H 2.25591630251588 0.44736829232683 -0.80105264584836 + H 1.71889925628129 -0.95635048843377 0.16762127689256 + H -2.07904958202571 0.41663237181827 -1.29544603713730 + H -1.67403065384283 -0.72886907899395 1.61242534436150 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0484_s_+0.960_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0484_s_+0.960_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fc3a862b0534b9ccb4db76f742bd7e2bb2663dc3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0484_s_+0.960_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0484_s_+0.960_sig_3.392_dft_opt E -284.287416140468 + C 1.53510322779284 0.09718738557192 -0.06021270015330 + O 0.25341670504358 0.27507402398727 -0.66005153477671 + C -0.83262357563941 -0.06201131628213 0.04846259658493 + O -0.55529066492478 -0.53873780552208 1.27169914068531 + N -2.03104253156964 0.04160876851254 -0.35560096076926 + H 1.62480852705121 0.68810228196063 0.85503288987500 + H 2.25231440015111 0.44786014889505 -0.80254712588611 + H 1.71890761544637 -0.95628256657726 0.16734145564958 + H -2.07217323506724 0.41800026238486 -1.29828025447573 + H -1.69401965788404 -0.74278580403079 1.64574644556630 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0485_s_+0.960_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0485_s_+0.960_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d28bd76375099671dd1534ad3957b518ca2fc65b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0485_s_+0.960_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0485_s_+0.960_sig_3.462_dft_opt E -284.280101648443 + C 1.53346246766120 0.09705845296775 -0.06018560918490 + O 0.25071987945350 0.27394821873493 -0.65756504276866 + C -0.83615764490431 -0.06358681432199 0.05197057097167 + O -0.55021692402221 -0.53915480426533 1.27370990418484 + N -2.03251786978234 0.04246066321972 -0.35802588800107 + H 1.62488831488599 0.68806441716678 0.85486923960984 + H 2.24898412825005 0.44828332370325 -0.80396366537579 + H 1.71890581221034 -0.95622521208420 0.16706410451119 + H -2.06571675895766 0.41921094294921 -1.30086842981249 + H -1.71385149139458 -0.75675040007012 1.67896699446537 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0486_s_+0.960_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0486_s_+0.960_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9191c3160e8acf9d48cce2d2b86de5870aea7e7a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0486_s_+0.960_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0486_s_+0.960_sig_3.533_dft_opt E -284.272483205188 + C 1.53197371716764 0.09694943080492 -0.06015149206094 + O 0.24823860964532 0.27290248790503 -0.65524133747704 + C -0.83950580719895 -0.06506474213590 0.05522287902306 + O -0.54551732883567 -0.53954573964512 1.27542891601561 + N -2.03389873687301 0.04326041444399 -0.36027316413249 + H 1.62504181866815 0.68812503230563 0.85466366989276 + H 2.24589935260220 0.44861071100355 -0.80532570556015 + H 1.71892653189896 -0.95614478039914 0.16688661617931 + H -2.05965743026416 0.42037070531635 -1.30320296473906 + H -1.73353498031049 -0.77074004969932 1.71209166675893 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0487_s_+0.960_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0487_s_+0.960_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..34a9c04c5f9b82628f59e4170a65a2c50bc6317a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0487_s_+0.960_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0487_s_+0.960_sig_3.604_dft_opt E -284.264652053097 + C 1.53063345500501 0.09685665906317 -0.06011379122289 + O 0.24595004824125 0.27204982488548 -0.65300566987354 + C -0.84268974832258 -0.06637019536648 0.05828838626934 + O -0.54120215343071 -0.53975137479354 1.27695929877924 + N -2.03519502489382 0.04399220990687 -0.36236524013191 + H 1.62537555854730 0.68825204779499 0.85442013910134 + H 2.24304179565010 0.44879479152691 -0.80667432942855 + H 1.71889895825076 -0.95606608220821 0.16677118027381 + H -2.05395758113330 0.42138846901768 -1.30534853907039 + H -1.75309479901401 -0.78489925432686 1.74506512920354 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0488_s_+0.960_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0488_s_+0.960_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9faf1a6f1be0d62bf6e8bc44ee91b256fdbccf68 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0488_s_+0.960_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0488_s_+0.960_sig_3.675_dft_opt E -284.256686671456 + C 1.52943647289863 0.09678826413752 -0.06007069254890 + O 0.24384448617886 0.27134610750551 -0.65086593737331 + C -0.84572083278763 -0.06752056105935 0.06117982893608 + O -0.53725257654752 -0.53982669622297 1.27830745268813 + N -2.03641769390757 0.04469255676354 -0.36429672349041 + H 1.62588689838713 0.68853568602173 0.85408717125527 + H 2.24040690551225 0.44877148704261 -0.80804120928468 + H 1.71881132523135 -0.95595985900132 0.16682025066142 + H -2.04860730556667 0.42233147543337 -1.30729972550351 + H -1.77253600959883 -0.79928971792064 1.77786728445992 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0489_s_+0.960_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0489_s_+0.960_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..69eb2aa5b3d708a014f10c89f3f0cb0f234bf46e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0489_s_+0.960_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0489_s_+0.960_sig_3.746_dft_opt E -284.248664781479 + C 1.52836606423501 0.09673666382040 -0.06002217128031 + O 0.24192247121804 0.27058271506627 -0.64891196058084 + C -0.84859503199422 -0.06866005705543 0.06384465466598 + O -0.53362231148123 -0.54001925053057 1.27937798958056 + N -2.03757481627706 0.04538926521531 -0.36605995950257 + H 1.62637529084295 0.68894977631638 0.85369702792943 + H 2.23797700964268 0.44869300880018 -0.80935428055067 + H 1.71881825567588 -0.95580864487084 0.16701220212471 + H -2.04360081451653 0.42332580240184 -1.30901726459648 + H -1.79185186504552 -0.81360969896353 1.81062509981019 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0490_s_+0.960_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0490_s_+0.960_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..24d35de69490bf14ddbfe0308d085d90b099b477 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0490_s_+0.960_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0490_s_+0.960_sig_3.817_dft_opt E -284.240643557202 + C 1.52742220380824 0.09670428735803 -0.05997394570975 + O 0.24017414114793 0.26965659575327 -0.64716041830994 + C -0.85131824146416 -0.06987257325284 0.06628322791621 + O -0.53030753643323 -0.54050392283700 1.28014204949978 + N -2.03867330224607 0.04608510836801 -0.36766590735114 + H 1.62676810325431 0.68947481766114 0.85326612624284 + H 2.23572780450335 0.44865953654297 -0.81059635923718 + H 1.71902486305850 -0.95559713794029 0.16730826222911 + H -2.03890596194785 0.42443604428964 -1.31049538690132 + H -1.81108536328102 -0.82767129604292 1.84341743802139 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0491_s_+0.960_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0491_s_+0.960_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..99bfe88414a9b0cf722795659019960c6377954a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0491_s_+0.960_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0491_s_+0.960_sig_3.887_dft_opt E -284.232670353844 + C 1.52659683315835 0.09669166080158 -0.05992756879595 + O 0.23858398939743 0.26866320022310 -0.64555769275878 + C -0.85389659169626 -0.07111377531061 0.06853665186755 + O -0.52730174613066 -0.54118220821182 1.28066850230720 + N -2.03971079736071 0.04675483902406 -0.36913686135765 + H 1.62713754192850 0.69007671533923 0.85280823198407 + H 2.23364127801742 0.44864876698743 -0.81178830386466 + H 1.71936619165205 -0.95534529045491 0.16766550246742 + H -2.03449866328313 0.42559471850229 -1.31177793914267 + H -1.83024754478298 -0.84155147890035 1.87621413729348 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0492_s_+0.960_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0492_s_+0.960_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5582f49597925c3067a5c20543a2d6d1563d2de3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0492_s_+0.960_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0492_s_+0.960_sig_3.958_dft_opt E -284.224782046277 + C 1.52587741399925 0.09668301790084 -0.05988360639824 + O 0.23713349899363 0.26778486237642 -0.64403174405823 + C -0.85634415018987 -0.07223779618122 0.07066433543282 + O -0.52458380167173 -0.54171666968513 1.28109600264167 + N -2.04069420212638 0.04737001043326 -0.37049087964896 + H 1.62759735037676 0.69067465216910 0.85234918746614 + H 2.23171679727888 0.44858470086886 -0.81294996799017 + H 1.71969761016458 -0.95510732324095 0.16801717283602 + H -2.03036545052125 0.42663670472577 -1.31294190869705 + H -1.84930355880387 -0.85550178256698 1.90891536831600 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0493_s_+0.960_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0493_s_+0.960_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dd8401b66d042baabffdcddd9cc667c1b3bf5be9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0493_s_+0.960_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0493_s_+0.960_sig_4.029_dft_opt E -284.217011065190 + C 1.52526073911405 0.09667501648044 -0.05984901384208 + O 0.23580692963854 0.26709736519669 -0.64255395894797 + C -0.85868195293734 -0.07317281905233 0.07268888813721 + O -0.52215207736338 -0.54192810403283 1.28149776378369 + N -2.04163009048172 0.04792789623546 -0.37174264213123 + H 1.62821554222240 0.69124522299326 0.85188502126595 + H 2.22995446259367 0.44842086722133 -0.81410748523748 + H 1.71995656057988 -0.95489870131374 0.16835249057108 + H -2.02650221873964 0.42748520791292 -1.31404151799118 + H -1.86825159872646 -0.86966239484120 1.94146163649202 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0494_s_+0.960_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0494_s_+0.960_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a94c298d37cbf42b8151e098735a955a54fb1db2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0494_s_+0.960_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0494_s_+0.960_sig_4.100_dft_opt E -284.209380631539 + C 1.52473600801700 0.09666694979150 -0.05981229030917 + O 0.23461727240225 0.26640602290325 -0.64119642543701 + C -0.86087919819047 -0.07409409149586 0.07457514479750 + O -0.51995524039954 -0.54218417345928 1.28173922590550 + N -2.04252062412869 0.04843576880733 -0.37287472163184 + H 1.62879725508887 0.69178632999457 0.85145462777060 + H 2.22834155521488 0.44830593539306 -0.81517593359935 + H 1.72029240162508 -0.95469936829704 0.16865482983845 + H -2.02291159944885 0.42830372312115 -1.31499557371319 + H -1.88708072188053 -0.88368447275869 1.97401478977851 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0495_s_+1.080_sig_2.825_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0495_s_+1.080_sig_2.825_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d311b3ccfce70741d662eaa927b4cedee09abf1c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0495_s_+1.080_sig_2.825_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0495_s_+1.080_sig_2.825_dft_opt E -284.302603778088 + C 1.55332185484774 0.09840342365381 -0.06043390646811 + O 0.28196336431702 0.28751354217125 -0.68446641912947 + C -0.80075745346205 -0.04491422587253 0.01071235547473 + O -0.60656419002173 -0.52980786489470 1.24415245651721 + N -2.01562230765355 0.03125312512093 -0.32909042455246 + H 1.62704619838578 0.68726295485742 0.85712144130400 + H 2.28613814738213 0.44480375907467 -0.78863898883138 + H 1.72123063595859 -0.95719317139145 0.16771161692005 + H -2.13146994717460 0.40271926397678 -1.26793695541867 + H -1.45472554007932 -0.64038672569618 1.41634680498411 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0496_s_+1.080_sig_2.896_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0496_s_+1.080_sig_2.896_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a1b266ca4381a910b6803bafcc06bed240ac5d02 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0496_s_+1.080_sig_2.896_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0496_s_+1.080_sig_2.896_dft_opt E -284.311454916173 + C 1.55009001058803 0.09823414656786 -0.06032436628295 + O 0.27685248192826 0.28554218487198 -0.67990744196115 + C -0.80625910683949 -0.04771578015591 0.01734367394300 + O -0.59746752607600 -0.53156096289041 1.24976914295907 + N -2.01846968469764 0.03291845191703 -0.33343499003297 + H 1.62701369568804 0.68767018338874 0.85666292720479 + H 2.28012601082149 0.44497501268990 -0.79128436811508 + H 1.72059785591039 -0.95696023785461 0.16804073354311 + H -2.12115181538004 0.40540341881926 -1.27330987914779 + H -1.47425466514304 -0.65530719555382 1.45037786048997 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0497_s_+1.080_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0497_s_+1.080_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b63a75d6c8f5371bc49f56dec1659127c9f208bb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0497_s_+1.080_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0497_s_+1.080_sig_2.967_dft_opt E -284.316376273510 + C 1.54713578772605 0.09807867940026 -0.06026858771828 + O 0.27213527474256 0.28364137973436 -0.67568590156072 + C -0.81143398000485 -0.05034880221687 0.02348019499094 + O -0.58895715195343 -0.53310325318183 1.25480917914963 + N -2.02104321583301 0.03449385772519 -0.33746687212589 + H 1.62698660030862 0.68801162784865 0.85621220230798 + H 2.27452657802597 0.44523976606540 -0.79377695866052 + H 1.72014247050188 -0.95673966758103 0.16822369685013 + H -2.11131724660048 0.40784593714352 -1.27818610945627 + H -1.49360916451330 -0.67007338503766 1.48442123332301 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0498_s_+1.080_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0498_s_+1.080_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2f35b74cb8d9da6d89486083569b04be134c1f1c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0498_s_+1.080_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0498_s_+1.080_sig_3.037_dft_opt E -284.318177920218 + C 1.54442692320269 0.09791610483201 -0.06024614545726 + O 0.26780074878339 0.28166270308926 -0.67185831338447 + C -0.81630062005176 -0.05288884628157 0.02910423710650 + O -0.58098141632725 -0.53454026082153 1.25926226960452 + N -2.02338588810563 0.03600703960131 -0.34119318905028 + H 1.62683380491438 0.68825852982515 0.85580358587671 + H 2.26931478988445 0.44567948899324 -0.79605244282097 + H 1.71995996272192 -0.95653478429307 0.16826587415704 + H -2.10201569516020 0.41013430776934 -1.28258171948287 + H -1.51277375696198 -0.68453308591414 1.51852419945110 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0499_s_+1.080_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0499_s_+1.080_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2dff91a37cf62e04f0ecf1ed2227f1da131c1693 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0499_s_+1.080_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0499_s_+1.080_sig_3.108_dft_opt E -284.317506050868 + C 1.54193806039142 0.09776346366078 -0.06024087681800 + O 0.26380500652131 0.27980524116981 -0.66832004205970 + C -0.82088647930981 -0.05526022567966 0.03428913612301 + O -0.57351162534386 -0.53579795955388 1.26321169044934 + N -2.02552623054080 0.03740315692217 -0.34464959884736 + H 1.62670487560243 0.68844794828318 0.85542681082066 + H 2.26447147955998 0.44615596945417 -0.79816562860888 + H 1.71986453516591 -0.95634785941622 0.16821430965839 + H -2.09322474946062 0.41220875672119 -1.28656508022949 + H -1.53173308578595 -0.69887222616153 1.55261183371202 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0500_s_+1.080_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0500_s_+1.080_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ba938888f4046191213ac948c936a0ba1f1d4d0c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0500_s_+1.080_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0500_s_+1.080_sig_3.179_dft_opt E -284.314884562353 + C 1.53965732401883 0.09761151353947 -0.06024819509769 + O 0.26013012944616 0.27800684933404 -0.66508050417249 + C -0.82520760360465 -0.05750013421205 0.03904752295473 + O -0.56651599755872 -0.53692635195386 1.26667266441473 + N -2.02749410927949 0.03869369925842 -0.34784322802634 + H 1.62653935250882 0.68856102084883 0.85510097110496 + H 2.25998264832046 0.44670860447531 -0.80009449696989 + H 1.71989808460741 -0.95618283512321 0.16806778370625 + H -2.08496070415854 0.41410803252907 -1.29015729990930 + H -1.55048194880028 -0.71302813089600 1.58671069659505 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0501_s_+1.080_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0501_s_+1.080_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..addb4c62a6a9f151e83c959f7610eafe110b594d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0501_s_+1.080_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0501_s_+1.080_sig_3.250_dft_opt E -284.310735420112 + C 1.53756759089342 0.09746997799204 -0.06026020612865 + O 0.25675127146858 0.27623499345894 -0.66212470566618 + C -0.82927885347693 -0.05964823570895 0.04340617493001 + O -0.55996217690485 -0.53803505085874 1.26966361355521 + N -2.02930713621344 0.03989014272243 -0.35079390421048 + H 1.62633965398196 0.68866534283578 0.85479687203371 + H 2.25581945055388 0.44730202727254 -0.80186502460225 + H 1.72004837174607 -0.95601475391960 0.16790027363574 + H -2.07720749115543 0.41590954574150 -1.29337428680735 + H -1.56902585489326 -0.72699742613594 1.62081701586025 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0502_s_+1.080_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0502_s_+1.080_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c05e450ee7f69a5569077e6449d98755d5764e63 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0502_s_+1.080_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0502_s_+1.080_sig_3.321_dft_opt E -284.305398744886 + C 1.53566380417468 0.09734136394226 -0.06027193406418 + O 0.25363445880463 0.27480438875407 -0.65930073341945 + C -0.83312855210063 -0.06153153244711 0.04746835538952 + O -0.55385262218324 -0.53880277677508 1.27235541703227 + N -2.03098366425566 0.04092177069322 -0.35354926569686 + H 1.62633435045443 0.68869359362465 0.85454141715959 + H 2.25197700660964 0.44781045176051 -0.80353642358197 + H 1.72010016101566 -0.95589578651747 0.16764409656568 + H -2.06994544712391 0.41740321596767 -1.29633895383666 + H -1.58736375539559 -0.74108401820271 1.65480873535205 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0503_s_+1.080_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0503_s_+1.080_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fcdd7de49c88f3fa4ef17d7c4b3d66d5a0c4eedc --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0503_s_+1.080_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0503_s_+1.080_sig_3.392_dft_opt E -284.299151368132 + C 1.53394033194342 0.09722593685448 -0.06028700571775 + O 0.25076028175251 0.27359312942614 -0.65661093274175 + C -0.83677411929074 -0.06322164277383 0.05126165775123 + O -0.54818447671802 -0.53934429727190 1.27477948609027 + N -2.03253604083403 0.04183480040776 -0.35612091776490 + H 1.62648170870537 0.68869661600225 0.85430221105630 + H 2.24841651294256 0.44825866321082 -0.80513431072875 + H 1.72013692167623 -0.95580028224278 0.16734187470287 + H -2.06313142719345 0.41868612187719 -1.29905948677465 + H -1.60554345348387 -0.75524068719014 1.68870150042714 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0504_s_+1.080_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0504_s_+1.080_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7776fe74bbae35f36986cf0aa868d1e626a87c04 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0504_s_+1.080_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0504_s_+1.080_sig_3.462_dft_opt E -284.292220659185 + C 1.53238027079521 0.09713187787001 -0.06029927314295 + O 0.24811854299530 0.27244829589256 -0.65410039690832 + C -0.84022163856717 -0.06481903735744 0.05477463590313 + O -0.54291965939641 -0.53987869724367 1.27688047840345 + N -2.03397793554468 0.04268548936993 -0.35850226402540 + H 1.62669068285138 0.68878950561201 0.85402506238890 + H 2.24511497323120 0.44863590372146 -0.80666837918381 + H 1.72021635358265 -0.95568081951979 0.16712122077831 + H -2.05674493890975 0.41991662134098 -1.30150285553185 + H -1.62356889413772 -0.76938393898605 1.72252734961853 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0505_s_+1.080_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0505_s_+1.080_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1ea2d7623dbece0cd790abb4718872e7f3aa4f40 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0505_s_+1.080_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0505_s_+1.080_sig_3.533_dft_opt E -284.284795290603 + C 1.53097968118279 0.09705796475645 -0.06030783975110 + O 0.24568677530740 0.27142134875586 -0.65172420990213 + C -0.84349413187150 -0.06628709957845 0.05805363769655 + O -0.53805426890438 -0.54032672976771 1.27872766365830 + N -2.03532610604854 0.04347852724916 -0.36070836356056 + H 1.62702079448373 0.68897223437814 0.85370400120618 + H 2.24205609830236 0.44890272299301 -0.80816866052104 + H 1.72030652353721 -0.95554514808492 0.16698408400416 + H -2.05076079117697 0.42105822223254 -1.30371470339376 + H -1.64145741451210 -0.78361377893409 1.75624626646339 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0506_s_+1.080_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0506_s_+1.080_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d85e9529f9cd31b580b23d862b63e9442bc6f05c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0506_s_+1.080_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0506_s_+1.080_sig_3.604_dft_opt E -284.277027738563 + C 1.52972347275449 0.09700529393362 -0.06030758400204 + O 0.24345157340608 0.27049549706270 -0.64947938007663 + C -0.84660051391185 -0.06763307065406 0.06111362491296 + O -0.53356039590301 -0.54071185160210 1.28032509442404 + N -2.03659128209354 0.04423047826336 -0.36274330904911 + H 1.62746420298647 0.68928529403051 0.85331937596991 + H 2.23922592378043 0.44902574518998 -0.80964532309787 + H 1.72038651836061 -0.95538386244651 0.16698045425832 + H -2.04516214741868 0.42214096365827 -1.30570371775530 + H -1.65920030016101 -0.79795849463578 1.78984771951572 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0507_s_+1.080_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0507_s_+1.080_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7c519db3f58e95175a09ed0ca02b52d4ecd09add --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0507_s_+1.080_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0507_s_+1.080_sig_3.675_dft_opt E -284.269029498959 + C 1.52859998666319 0.09696885369554 -0.06029371885114 + O 0.24139998852926 0.26976781070740 -0.64732762519904 + C -0.84954939481664 -0.06878493212720 0.06399170409566 + O -0.52941916034935 -0.54085895547251 1.28174010510247 + N -2.03778303082776 0.04493767537941 -0.36461482776788 + H 1.62808519081304 0.68971670252877 0.85287075164568 + H 2.23662369468420 0.44893085329197 -0.81111706485640 + H 1.72036032685483 -0.95521642971220 0.16712144133817 + H -2.03994991695802 0.42309217549250 -1.30751639291082 + H -1.67677196339275 -0.81258562418368 1.82326795020332 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0508_s_+1.080_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0508_s_+1.080_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c07bf0a56d4bc0d5a2c457293e8e7d4ab1a7efc0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0508_s_+1.080_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0508_s_+1.080_sig_3.746_dft_opt E -284.260882145040 + C 1.52760625123758 0.09694415781714 -0.06027084951216 + O 0.23952496136568 0.26914096016969 -0.64529887361816 + C -0.85234802738496 -0.06980395397413 0.06668205383499 + O -0.52562268962064 -0.54087220819660 1.28295241649578 + N -2.03891185695881 0.04561419913105 -0.36632328953886 + H 1.62880756382812 0.69025072271435 0.85236905457006 + H 2.23424186960565 0.44868864580099 -0.81256042109153 + H 1.72031081547228 -0.95503695500551 0.16738731529911 + H -2.03510916853474 0.42396597896914 -1.30914798590856 + H -1.69419217091017 -0.82736559702612 1.85656704286934 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0509_s_+1.080_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0509_s_+1.080_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3f23bbb1983ea90c1a48818483e92c31690772d0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0509_s_+1.080_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0509_s_+1.080_sig_3.817_dft_opt E -284.252660915235 + C 1.52674135066501 0.09692771535431 -0.06024492170129 + O 0.23782577018397 0.26838248415732 -0.64346002920976 + C -0.85499944442156 -0.07086476946070 0.06914465431365 + O -0.52214958855397 -0.54108682919199 1.28387816036694 + N -2.03998125537174 0.04627965075660 -0.36787792017444 + H 1.62944998902789 0.69084451354585 0.85185431600712 + H 2.23204395458501 0.44850132853652 -0.81391694452385 + H 1.72044821674054 -0.95482123191079 0.16771324061513 + H -2.03061834602231 0.42490967091225 -1.31056495385795 + H -1.71151022433285 -0.84191068739939 1.88989993296446 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0510_s_+1.080_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0510_s_+1.080_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7c35aeac6c353a89751395dc0220e8d8a9e92623 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0510_s_+1.080_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0510_s_+1.080_sig_3.887_dft_opt E -284.244433979667 + C 1.52599142823239 0.09692833284747 -0.06022438434154 + O 0.23627880197476 0.26753421347351 -0.64178773606739 + C -0.85752079717397 -0.07194354620234 0.07140392345970 + O -0.51898604179864 -0.54147733869282 1.28455537585894 + N -2.04099583732059 0.04692729040712 -0.36929812494055 + H 1.63004914098453 0.69150886404289 0.85131005179761 + H 2.23000742266693 0.44834444532862 -0.81522408380104 + H 1.72073026318127 -0.95456187875826 0.16810471237160 + H -2.02642765668746 0.42590076148957 -1.31179949215234 + H -1.72873735675923 -0.85626917833576 1.92324302151500 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0511_s_+1.080_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0511_s_+1.080_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..547669eb53ef76971cc5c85732509448de6df706 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0511_s_+1.080_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0511_s_+1.080_sig_3.958_dft_opt E -284.236253209336 + C 1.52535628514768 0.09693047585995 -0.06020157495900 + O 0.23488508796625 0.26673625638098 -0.64021337475708 + C -0.85989989678556 -0.07296131083515 0.07352320646109 + O -0.51612997295244 -0.54183064994183 1.28508550476953 + N -2.04195329608967 0.04752490806938 -0.37059086404041 + H 1.63068391452032 0.69216700633972 0.85077960778074 + H 2.22814614580463 0.44818077033519 -0.81646716376459 + H 1.72106268812128 -0.95431489092917 0.16848171282783 + H -2.02253900061692 0.42682511523475 -1.31289230796199 + H -1.74586553631557 -0.87059027621381 1.95655273324388 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0512_s_+1.080_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0512_s_+1.080_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..30c57368d299dadb193e517edf514a28c6e01fff --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0512_s_+1.080_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0512_s_+1.080_sig_4.029_dft_opt E -284.228157614701 + C 1.52481713334325 0.09693826655291 -0.06017539785751 + O 0.23363539383327 0.26588929360349 -0.63879513330275 + C -0.86214396578551 -0.07399849726554 0.07545394507038 + O -0.51353237129834 -0.54231664204283 1.28537893659038 + N -2.04286646088693 0.04807426064425 -0.37176098748408 + H 1.63124407606374 0.69280402015227 0.85028553365329 + H 2.22644646404399 0.44809536413823 -0.81760357473013 + H 1.72150857071282 -0.95405988811126 0.16884310680363 + H -2.01895125398344 0.42776013973572 -1.31382605544280 + H -1.76286292764286 -0.88468232560725 1.98990352699960 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0513_s_+1.080_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0513_s_+1.080_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e287063a70085844bcb0be4bbe51bcaac8fc7a81 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0513_s_+1.080_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0513_s_+1.080_sig_4.100_dft_opt E -284.220184159121 + C 1.52437376459425 0.09694744558396 -0.06014968934086 + O 0.23251799294566 0.26500364573048 -0.63751013178158 + C -0.86426511222628 -0.07505004217580 0.07721653026852 + O -0.51118853868658 -0.54292090069287 1.28547541633958 + N -2.04373746073276 0.04856446557944 -0.37282426444362 + H 1.63173685790357 0.69337222794731 0.84985224226831 + H 2.22489091790560 0.44813126834210 -0.81863274281289 + H 1.72208782611354 -0.95381070080236 0.16912603590203 + H -2.01564023078265 0.42868007572525 -1.31462569000551 + H -1.77975242513435 -0.89852084493752 2.02330624860601 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0514_s_+1.200_sig_2.967_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0514_s_+1.200_sig_2.967_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f168166d81ebd01083a274111da717fc10909192 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0514_s_+1.200_sig_2.967_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0514_s_+1.200_sig_2.967_dft_opt E -284.309960652223 + C 1.54540079938350 0.09800288811409 -0.06015471799808 + O 0.26862284947859 0.28191652948513 -0.67149870768277 + C -0.81628415044689 -0.05209355843018 0.02767567785434 + O -0.58194226236251 -0.53349832392108 1.25779472298829 + N -2.02270294241355 0.03502082265697 -0.33891402931357 + H 1.62841630948563 0.68837887290508 0.85575333337329 + H 2.26975413751325 0.44575668526147 -0.79644154451619 + H 1.72112156922086 -0.95639832052451 0.16821043308086 + H -2.10161515639149 0.40895903188844 -1.28039503802737 + H -1.41253623156736 -0.68014910543541 1.52025420654120 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0515_s_+1.200_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0515_s_+1.200_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3ed5bd667fdf82d0bb51a22e8657d52cce505dd4 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0515_s_+1.200_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0515_s_+1.200_sig_3.037_dft_opt E -284.316601220032 + C 1.54283632751671 0.09789958867411 -0.06023485405330 + O 0.26437489385363 0.28013438708878 -0.66757549706475 + C -0.82101195172907 -0.05452190115274 0.03336195636174 + O -0.57387496726441 -0.53483865362656 1.26253423598386 + N -2.02495821481100 0.03648680215967 -0.34260830888599 + H 1.62860469500877 0.68868125609728 0.85521217320458 + H 2.26459228214071 0.44615942529332 -0.79893970272856 + H 1.72097641619920 -0.95614700882717 0.16812585747230 + H -2.09212428662091 0.41106697353215 -1.28468767236702 + H -1.43005460679361 -0.69492841283885 1.55481707057713 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0516_s_+1.200_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0516_s_+1.200_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..579177c5f6f13bab874bc763ef66e2d3fd56a811 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0516_s_+1.200_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0516_s_+1.200_sig_3.108_dft_opt E -284.319681033681 + C 1.54048454279647 0.09779531024182 -0.06033035601335 + O 0.26048380173744 0.27803295415631 -0.66412601452074 + C -0.82544874768289 -0.05701997635445 0.03851189119463 + O -0.56627112732074 -0.53640627443547 1.26658607962101 + N -2.02702328350244 0.03795337455840 -0.34597894628939 + H 1.62851185965946 0.68905074933227 0.85465068268326 + H 2.25979262359225 0.44672263195329 -0.80121197375415 + H 1.72119505712643 -0.95584635071698 0.16809847330758 + H -2.08322079490314 0.41328165142537 -1.28843240078473 + H -1.44734057620284 -0.70925588376055 1.58950041015588 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0517_s_+1.200_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0517_s_+1.200_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..33aeaf4931e0165b4f9d67a38dbe13b621d153cb --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0517_s_+1.200_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0517_s_+1.200_sig_3.179_dft_opt E -284.319948552014 + C 1.53832012906027 0.09769845309683 -0.06042085616005 + O 0.25690098863250 0.27617899370350 -0.66092355506245 + C -0.82962369951034 -0.05929813837730 0.04325397168382 + O -0.55909369095660 -0.53772118109837 1.27015429208352 + N -2.02891743781167 0.03925675536751 -0.34909965937885 + H 1.62847749523183 0.68933414493069 0.85415422905995 + H 2.25535554084504 0.44725534211203 -0.80330220189955 + H 1.72136762001649 -0.95558406544488 0.16799234043620 + H -2.07490072824958 0.41522790915908 -1.29181778714574 + H -1.46432590745796 -0.72353228634908 1.62413739708315 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0518_s_+1.200_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0518_s_+1.200_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..410bd0270f617e5d43f4986e6c9e5f5730f5c6c2 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0518_s_+1.200_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0518_s_+1.200_sig_3.250_dft_opt E -284.317997237632 + C 1.53634026671539 0.09761061567712 -0.06051191343359 + O 0.25359596032004 0.27459026355483 -0.65790198341577 + C -0.83356296375528 -0.06134498774595 0.04766156330725 + O -0.55235925963283 -0.53874309736893 1.27335345725638 + N -2.03065642225953 0.04040846695478 -0.35200303171489 + H 1.62856604460980 0.68954618325690 0.85370784899734 + H 2.25124898633393 0.44773975896679 -0.80526426921392 + H 1.72149240828047 -0.95536453734602 0.16780305382686 + H -2.06711640957400 0.41690044609267 -1.29490439558549 + H -1.48106626443800 -0.73784914224220 1.65869107417584 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0519_s_+1.200_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0519_s_+1.200_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..24d5fc28d00c4f85368ed0fb1c3e2237431aec65 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0519_s_+1.200_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0519_s_+1.200_sig_3.321_dft_opt E -284.314307402016 + C 1.53454029831041 0.09752849912314 -0.06060487292860 + O 0.25056055610252 0.27298155556465 -0.65514228816205 + C -0.83727834938202 -0.06334588035988 0.05170216403915 + O -0.54604682603836 -0.53981505494826 1.27610738254177 + N -2.03226232890185 0.04147153071862 -0.35468550798258 + H 1.62859546048829 0.68974335084168 0.85328944545538 + H 2.24743573282971 0.44829486733528 -0.80707296969724 + H 1.72177219552250 -0.95514118687700 0.16758867801731 + H -2.05984195236636 0.41852037439865 -1.29764716733157 + H -1.49760557686483 -0.75191407039688 1.69328055334844 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0520_s_+1.200_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0520_s_+1.200_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..19565f17240d8dc7fc587b111cc5119410d6e8a8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0520_s_+1.200_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0520_s_+1.200_sig_3.392_dft_opt E -284.309265277119 + C 1.53291413087688 0.09746547370983 -0.06069281388120 + O 0.24775299143835 0.27177748987641 -0.65243555882695 + C -0.84080315570672 -0.06504423905023 0.05552029411435 + O -0.54018231945427 -0.54045945854854 1.27866203122756 + N -2.03374535394805 0.04237955578910 -0.35719753542149 + H 1.62891968061863 0.68991200349852 0.85288595420935 + H 2.24390426774157 0.44868460523616 -0.80884707389957 + H 1.72189099007645 -0.95496355000763 0.16732767227205 + H -2.05302886970499 0.41980817896458 -1.30019968005026 + H -1.51395556963785 -0.76627008296818 1.72768976855617 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0521_s_+1.200_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0521_s_+1.200_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..54c1e8b6375090e378fa188759d905788b954457 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0521_s_+1.200_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0521_s_+1.200_sig_3.462_dft_opt E -284.303182304615 + C 1.53145204794178 0.09742018077731 -0.06077440144804 + O 0.24516913014018 0.27076513811890 -0.64985470986917 + C -0.84414204372901 -0.06656007322953 0.05909244767456 + O -0.53473241664530 -0.54090238416108 1.28095909007812 + N -2.03512133296087 0.04320240227586 -0.35952580484379 + H 1.62939757643794 0.69013822594641 0.85245683311513 + H 2.24063728334852 0.44894431648195 -0.81057425215891 + H 1.72196657049086 -0.95478830922730 0.16712294865408 + H -2.04667318981961 0.42093816138539 -1.30252214266758 + H -1.53012691670449 -0.78078002136791 1.76197371096560 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0522_s_+1.200_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0522_s_+1.200_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2fbc92c33668636b260d6181204a166bc6268531 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0522_s_+1.200_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0522_s_+1.200_sig_3.533_dft_opt E -284.296313278595 + C 1.53014129569111 0.09738972240393 -0.06084607886298 + O 0.24279744716842 0.26984771298596 -0.64742818142123 + C -0.84730428340836 -0.06795034106473 0.06241428281246 + O -0.52966885788373 -0.54125248594628 1.28297166356494 + N -2.03640567630226 0.04396883161064 -0.36166922867151 + H 1.62995660706995 0.69044613592650 0.85199506279678 + H 2.23761873855821 0.44910153520481 -0.81224275421875 + H 1.72205056831746 -0.95460146758648 0.16700947484143 + H -2.04075895262495 0.42198383896407 -1.30460870847217 + H -1.54611910738585 -0.79535891529842 1.79616745263104 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0523_s_+1.200_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0523_s_+1.200_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..69a2d258e5a17002a95ac3ac31b3475650b6ba18 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0523_s_+1.200_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0523_s_+1.200_sig_3.604_dft_opt E -284.288868442372 + C 1.52897644207275 0.09737789714066 -0.06090769571040 + O 0.24062287301892 0.26905211238143 -0.64512782162185 + C -0.85030311324616 -0.06919781641286 0.06552054837837 + O -0.52498377389825 -0.54148385127872 1.28474794202665 + N -2.03760850923267 0.04469188348473 -0.36363754820014 + H 1.63063610971875 0.69087513290617 0.85147232037335 + H 2.23483823769277 0.44910072355455 -0.81388532229569 + H 1.72210721089471 -0.95439574399819 0.16703042417602 + H -2.03526441182494 0.42294504872557 -1.30648699269395 + H -1.56194708519589 -0.81009561400334 1.83023776376763 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0524_s_+1.200_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0524_s_+1.200_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4f8a70a3de7ff7e81dc7b03d471997c5adee7aab --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0524_s_+1.200_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0524_s_+1.200_sig_3.675_dft_opt E -284.281021852912 + C 1.52794490785103 0.09737837836359 -0.06095404049644 + O 0.23864128320357 0.26819562410529 -0.64302761158220 + C -0.85314230664968 -0.07042317229996 0.06836777749906 + O -0.52063596819998 -0.54183131438260 1.28619262891338 + N -2.03874616966002 0.04540226899921 -0.36542452306604 + H 1.63128150033067 0.69142281713501 0.85090982390835 + H 2.23227780753458 0.44904918473530 -0.81544741096084 + H 1.72226429939111 -0.95415126716949 0.16719359048819 + H -2.03018754194243 0.42394983136415 -1.30812094950619 + H -1.57760245105882 -0.82473843445051 1.86428575150273 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0525_s_+1.200_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0525_s_+1.200_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b9c1b6bd6c0395cd766f4e2bfec1f7346fd2fa40 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0525_s_+1.200_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0525_s_+1.200_sig_3.746_dft_opt E -284.272910605779 + C 1.52703313915074 0.09739456796326 -0.06099101126546 + O 0.23683192598164 0.26727710221207 -0.64112526758872 + C -0.85584023193908 -0.07163246886219 0.07096258778013 + O -0.51660225588626 -0.54229644829842 1.28731091124150 + N -2.03983080867111 0.04609648013235 -0.36704172397201 + H 1.63188514292195 0.69207734328116 0.85030661031733 + H 2.22991867868488 0.44896071542276 -0.81694034219048 + H 1.72251401724523 -0.95386157478238 0.16749115742875 + H -2.02549847172628 0.42499436659508 -1.30953419702740 + H -1.59307542996170 -0.83926922556370 1.89831787297635 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0526_s_+1.200_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0526_s_+1.200_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..64c5e9957c65010aae0210ae4c06a388a58d2c6f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0526_s_+1.200_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0526_s_+1.200_sig_3.817_dft_opt E -284.264630178234 + C 1.52624179829148 0.09741492574779 -0.06100948786143 + O 0.23519969607554 0.26631875235686 -0.63937375418186 + C -0.85838523416465 -0.07282908561479 0.07334852997421 + O -0.51289582625651 -0.54287858294489 1.28815587657518 + N -2.04085214415129 0.04676553222740 -0.36850797556385 + H 1.63245937359015 0.69279587937785 0.84969936107253 + H 2.22775631955950 0.44885874424291 -0.81833918270751 + H 1.72286665273461 -0.95355799924704 0.16786084261948 + H -2.02118527079981 0.42606671786938 -1.31074758731760 + H -1.60841303087904 -0.85367421481547 1.93234857449084 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0527_s_+1.200_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0527_s_+1.200_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8153fdf97fab98e89e4a5cd205c5f1d262986611 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0527_s_+1.200_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0527_s_+1.200_sig_3.887_dft_opt E -284.256254115031 + C 1.52557437217034 0.09744282162636 -0.06103023529466 + O 0.23371933508643 0.26534173254490 -0.63772987396707 + C -0.86080169703463 -0.07400773103779 0.07556991740381 + O -0.50953402028374 -0.54353825648836 1.28880787311188 + N -2.04181519009454 0.04738949747203 -0.36985019753907 + H 1.63305096729799 0.69351245941641 0.84910269225628 + H 2.22574918910024 0.44880867155695 -0.81968362222066 + H 1.72334842299018 -0.95324704254404 0.16820310405987 + H -2.01717210230705 0.42711421250667 -1.31181046541838 + H -1.62367827262522 -0.86792816075312 1.96639021370800 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0528_s_+1.200_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0528_s_+1.200_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92ea3f34713cf4e85f30a7795dee95fbc7e4ff35 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0528_s_+1.200_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0528_s_+1.200_sig_3.958_dft_opt E -284.247853698375 + C 1.52501452179003 0.09746945970390 -0.06104945237645 + O 0.23238323872477 0.26443475307499 -0.63618699822222 + C -0.86309095380981 -0.07510657705947 0.07763627491439 + O -0.50647629424668 -0.54411871675631 1.28930703412072 + N -2.04272725972541 0.04794993127938 -0.37107330389078 + H 1.63367227158916 0.69418074318979 0.84854240902987 + H 2.22391374811204 0.44877627975616 -0.82095091991538 + H 1.72387135010983 -0.95295690450628 0.16849749615107 + H -2.01347524718573 0.42806250958077 -1.31275606192598 + H -1.63881426855821 -0.88213277076292 2.00040329771477 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0529_s_+1.200_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0529_s_+1.200_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..30790025fdd7097d92ce1727d18a03d7f113a6a8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0529_s_+1.200_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0529_s_+1.200_sig_4.029_dft_opt E -284.239494078766 + C 1.52455483471057 0.09749819964946 -0.06105971518826 + O 0.23118989339229 0.26357956041101 -0.63476422978264 + C -0.86525206294044 -0.07614363008417 0.07953432412202 + O -0.50370054376044 -0.54465792787306 1.28962079464476 + N -2.04359785412916 0.04845487592013 -0.37217269954356 + H 1.63430371138501 0.69482458044966 0.84801503157709 + H 2.22225323879554 0.44874577089944 -0.82213306860179 + H 1.72442405259201 -0.95267835654095 0.16878754387266 + H -2.01010881554241 0.42894538664379 -1.31357759696743 + H -1.65379480860297 -0.89628095287531 2.03439621556716 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0530_s_+1.200_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0530_s_+1.200_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c0c110699fb0cd7c8bdd0cf74b7c45b7fa9f12f9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0530_s_+1.200_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0530_s_+1.200_sig_4.100_dft_opt E -284.231215434630 + C 1.52418604760994 0.09752562021103 -0.06106989142869 + O 0.23012684834084 0.26275185613382 -0.63345732564250 + C -0.86729052486748 -0.07713746073415 0.08128466476754 + O -0.50119868535052 -0.54518672521465 1.28976825578893 + N -2.04442622143742 0.04890474387736 -0.37315856726995 + H 1.63491601815666 0.69541539859101 0.84753086132718 + H 2.22074907933024 0.44876341713837 -0.82322503807430 + H 1.72503839304702 -0.95241540140588 0.16902813736299 + H -2.00702659529927 0.42976871139152 -1.31428442203596 + H -1.66864094003002 -0.91031989378844 2.06839290310476 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0531_s_+1.320_sig_3.037_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0531_s_+1.320_sig_3.037_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..769510a7e5c741592dc6161e10cd216c64b7c170 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0531_s_+1.320_sig_3.037_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0531_s_+1.320_sig_3.037_dft_opt E -284.305351044104 + C 1.54121281007947 0.09799773641724 -0.06047469067910 + O 0.26049897596248 0.27765643773736 -0.66281588031890 + C -0.82586191094718 -0.05706418080327 0.03885853492585 + O -0.56545685254023 -0.53604492482258 1.26632635575625 + N -2.02653573009478 0.03742472035919 -0.34455271657793 + H 1.63049715218288 0.68961712242535 0.85408921863693 + H 2.25914428795618 0.44698819413851 -0.80262834969716 + H 1.72282069418476 -0.95543134051053 0.16799481834873 + H -2.08076406952215 0.41280274410128 -1.28711451893617 + H -1.34414754126144 -0.70329231634254 1.58745044754150 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0532_s_+1.320_sig_3.108_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0532_s_+1.320_sig_3.108_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..164742dc17cb710cc509c7eb2b88668ca90cbbf8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0532_s_+1.320_sig_3.108_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0532_s_+1.320_sig_3.108_dft_opt E -284.314228000743 + C 1.53903358782992 0.09797729747218 -0.06070066402301 + O 0.25671816569284 0.27600974002189 -0.65921267940421 + C -0.83011654354094 -0.05931069956218 0.04409251645394 + O -0.55775573016268 -0.53731124354365 1.27072737347493 + N -2.02846628544215 0.03876698204968 -0.34789137555892 + H 1.63093434120883 0.69003825440877 0.85336568776031 + H 2.25443366012400 0.44741234096437 -0.80519195730113 + H 1.72292766553852 -0.95509354787881 0.16779035586414 + H -2.07173776795186 0.41467345168817 -1.29077181497278 + H -1.35969376159647 -0.71813374892041 1.62248388110674 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0533_s_+1.320_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0533_s_+1.320_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b767ffee5c5cdc12190350f42f16a6d9e1acb2b7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0533_s_+1.320_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0533_s_+1.320_sig_3.179_dft_opt E -284.319004000946 + C 1.53703203817688 0.09796040481047 -0.06091981192478 + O 0.25324801050578 0.27433514558539 -0.65595901584759 + C -0.83410880741351 -0.06148408549974 0.04887688409416 + O -0.55045337949808 -0.53856127930278 1.27454615297381 + N -2.03023472338186 0.04002643858089 -0.35094711818938 + H 1.63125783120812 0.69048394795942 0.85265514929133 + H 2.25007484841221 0.44785106856133 -0.80755570999324 + H 1.72314492160625 -0.95474561952117 0.16763295561062 + H -2.06333542632726 0.41649069436271 -1.29398701074735 + H -1.37491341808853 -0.73277118163651 1.65752569443243 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0534_s_+1.320_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0534_s_+1.320_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..74515e89f8f47e14411de64d4ebbb6b0bdc564ea --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0534_s_+1.320_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0534_s_+1.320_sig_3.250_dft_opt E -284.320541829955 + C 1.53520034618322 0.09794756244640 -0.06113123362121 + O 0.25005531460180 0.27279646753624 -0.65294598021172 + C -0.83786487836267 -0.06350996355646 0.05329121139678 + O -0.54355666599264 -0.53966037356305 1.27791136213743 + N -2.03185544005590 0.04116106397300 -0.35376672149239 + H 1.63159339899402 0.69088740149555 0.85198973566437 + H 2.24603679048735 0.44827793651141 -0.80975581261083 + H 1.72337896469482 -0.95442169675112 0.16744309073332 + H -2.05550950474043 0.41813418921603 -1.29686437008227 + H -1.38983880170957 -0.74730941340801 1.69253579348651 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0535_s_+1.320_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0535_s_+1.320_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b58921caf945a82ae670f72f2f6d387bd7747d10 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0535_s_+1.320_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0535_s_+1.320_sig_3.321_dft_opt E -284.319530561961 + C 1.53353615034806 0.09793403436679 -0.06133524420220 + O 0.24712754136758 0.27125256942291 -0.65019902715673 + C -0.84140224161939 -0.06546740909809 0.05733916159639 + O -0.53705659338399 -0.54074546810124 1.28082086137418 + N -2.03335010770269 0.04220294307314 -0.35635873364562 + H 1.63185861418317 0.69126636292103 0.85136379696008 + H 2.24229764244034 0.44875196626220 -0.81178384892359 + H 1.72373200140358 -0.95410371898439 0.16724230179830 + H -2.04824527899412 0.41971293393782 -1.29940296552540 + H -1.40450248814255 -0.76164133370018 1.72756031382459 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0536_s_+1.320_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0536_s_+1.320_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c348a3005fd864299b5777ce39b7998366b84e55 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0536_s_+1.320_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0536_s_+1.320_sig_3.392_dft_opt E -284.316518067813 + C 1.53203463468648 0.09793042304169 -0.06152945929228 + O 0.24443525107399 0.26982526371222 -0.64762582559680 + C -0.84474547769518 -0.06730934201046 0.06108874457902 + O -0.53096690875415 -0.54176003800164 1.28336683591075 + N -2.03473107113255 0.04313524595534 -0.35875677496383 + H 1.63217979074236 0.69163346748412 0.85076673242705 + H 2.23882711830324 0.44921080331211 -0.81369948779410 + H 1.72412218455331 -0.95379764779789 0.16702603501876 + H -2.04148360283869 0.42116420014297 -1.30167363345347 + H -1.41894977163882 -0.77588402523847 1.76255686356491 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0537_s_+1.320_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0537_s_+1.320_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a975783e3fc4fbd8c73762518e847d47c4ef744c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0537_s_+1.320_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0537_s_+1.320_sig_3.462_dft_opt E -284.311946917646 + C 1.53069158764803 0.09794505062102 -0.06171442241713 + O 0.24194635079606 0.26876317759798 -0.64509076187830 + C -0.84792232770722 -0.06885993447699 0.06465208611300 + O -0.52530476525322 -0.54235257477446 1.28575035496718 + N -2.03600909347969 0.04394819063207 -0.36098918814386 + H 1.63277869437363 0.69201899775358 0.85015721100328 + H 2.23561457561588 0.44947239414893 -0.81559990454658 + H 1.72435279405669 -0.95352495181676 0.16682422561070 + H -2.03517547945004 0.42231408579373 -1.30378362431937 + H -1.43320077950012 -0.79047904967911 1.79735042881109 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0538_s_+1.320_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0538_s_+1.320_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4d95c809f1d170fb88c7406354e56654a71e3813 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0538_s_+1.320_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0538_s_+1.320_sig_3.533_dft_opt E -284.306174239860 + C 1.52949270376202 0.09797595394276 -0.06188005525216 + O 0.23966725880438 0.26773119625692 -0.64273675747483 + C -0.85092898139832 -0.07033682691064 0.06794180520788 + O -0.52001236653042 -0.54297554105082 1.28778381240662 + N -2.03720380877575 0.04471380075274 -0.36302966671537 + H 1.63340527028613 0.69251587566830 0.84951280255394 + H 2.23264704320716 0.44964418143512 -0.81742271318683 + H 1.72462398653786 -0.95322456557927 0.16675588393007 + H -2.02934423731958 0.42344744286816 -1.30563737987332 + H -1.44724308157349 -0.80504930608329 1.83209222350401 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0539_s_+1.320_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0539_s_+1.320_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..56db4cec845549c6b0a657f02e8674fcf6ec8e45 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0539_s_+1.320_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0539_s_+1.320_sig_3.604_dft_opt E -284.299488340436 + C 1.52843174950979 0.09801995422162 -0.06204115385297 + O 0.23757276382974 0.26672284107252 -0.64054804204050 + C -0.85378927040151 -0.07172449043562 0.07099177783326 + O -0.51507901734023 -0.54356977429817 1.28952664966100 + N -2.03832791810540 0.04543922410142 -0.36488939276507 + H 1.63406354117527 0.69308353141530 0.84883563148542 + H 2.22989415348104 0.44976190297957 -0.81919337516591 + H 1.72495301366971 -0.95289980662534 0.16677185428080 + H -2.02394198536989 0.42452595497169 -1.30727911320736 + H -1.46109004914851 -0.81960794880300 1.86677909507134 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0540_s_+1.320_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0540_s_+1.320_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..766ea44bbdb23d72b1f759bd15881eef6155ac65 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0540_s_+1.320_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0540_s_+1.320_sig_3.675_dft_opt E -284.292124993412 + C 1.52749918157959 0.09807455516105 -0.06217619027398 + O 0.23566756972616 0.26576866116878 -0.63849462768651 + C -0.85649298589263 -0.07302894968344 0.07381950168431 + O -0.51050384458785 -0.54416159506622 1.29099658442478 + N -2.03938237103134 0.04612979468622 -0.36658160695296 + H 1.63476534134117 0.69375813937154 0.84813121267724 + H 2.22736877063783 0.44976707105658 -0.82088663203051 + H 1.72529139298193 -0.95256246530188 0.16691658797179 + H -2.01896369998425 0.42557901460876 -1.30871265015562 + H -1.47476215737062 -0.83420414490140 1.90139601614147 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0541_s_+1.320_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0541_s_+1.320_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2c18de1cf5a86a5add6d1d6c79f2cbbd60ff97c6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0541_s_+1.320_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0541_s_+1.320_sig_3.746_dft_opt E -284.284280356668 + C 1.52669064286817 0.09813623271728 -0.06229627851435 + O 0.23393648308786 0.26480140367260 -0.63660187186790 + C -0.85905439526138 -0.07428719950660 0.07642231268344 + O -0.50626423464050 -0.54480302235454 1.29218393712416 + N -2.04037954667782 0.04679221276420 -0.36810942018446 + H 1.63545536031084 0.69449696633326 0.84741463223155 + H 2.22504827825565 0.44973705567914 -0.82249756932514 + H 1.72570548705216 -0.95220804714921 0.16714682635803 + H -2.01439170922607 0.42662503778231 -1.30994948561751 + H -1.48825755996891 -0.84872758333844 1.93598965361217 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0542_s_+1.320_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0542_s_+1.320_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f001073c5b6de473c43c41fb33db36c5aaaf7f01 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0542_s_+1.320_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0542_s_+1.320_sig_3.817_dft_opt E -284.276114947435 + C 1.52599766105612 0.09819909132964 -0.06240494572790 + O 0.23236999499006 0.26373902943296 -0.63488057649643 + C -0.86148034721255 -0.07557013543249 0.07879894779254 + O -0.50234068822992 -0.54563463176986 1.29307464935390 + N -2.04132332469794 0.04741938253305 -0.36949409740788 + H 1.63606497750619 0.69524271862806 0.84672505830807 + H 2.22290087066594 0.44978485710898 -0.82399882269768 + H 1.72628277418767 -0.95183953823354 0.16738612374709 + H -2.01019124570933 0.42771601651032 -1.31099210715797 + H -1.50160840885624 -0.86298282190712 1.97063663848626 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0543_s_+1.320_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0543_s_+1.320_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b8bea62137418b56b02e42c209f23abd0a19b2f9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0543_s_+1.320_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0543_s_+1.320_sig_3.887_dft_opt E -284.267747761637 + C 1.52541738734200 0.09826506720478 -0.06250511633664 + O 0.23094954305560 0.26270171528287 -0.63325853388694 + C -0.86378390785521 -0.07680622567996 0.08100652395270 + O -0.49874414800264 -0.54648050313309 1.29377051518765 + N -2.04221482656700 0.04799605337427 -0.37075506236418 + H 1.63670094285661 0.69597887881949 0.84605752656521 + H 2.22091190888535 0.44985482112406 -0.82543148635244 + H 1.72693783184550 -0.95147642491553 0.16760489310285 + H -2.00631822551482 0.42875435111087 -1.31189715981371 + H -1.51483596994538 -0.87714067298775 2.00527266784551 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0544_s_+1.320_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0544_s_+1.320_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e14487ffb7d81811ed908ae3603032c53db9ef8f --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0544_s_+1.320_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0544_s_+1.320_sig_3.958_dft_opt E -284.259259887328 + C 1.52493554923966 0.09832848595792 -0.06259252707339 + O 0.22966920590498 0.26176231264526 -0.63172920794257 + C -0.86596419444050 -0.07793921036014 0.08305892026827 + O -0.49545459908005 -0.54719820902860 1.29430046915081 + N -2.04305973911749 0.04851061533642 -0.37189240701004 + H 1.63738420305106 0.69668136816016 0.84542559270500 + H 2.21909380854578 0.44990345932265 -0.82678693566075 + H 1.72759344450184 -0.95113794905149 0.16780706758398 + H -2.00278213111214 0.42967947485628 -1.31269355700188 + H -1.52789383369314 -0.89131276383845 2.03985736388058 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0545_s_+1.320_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0545_s_+1.320_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..11b4edaeec34ea3b636ae62971a3fccf0f216cb1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0545_s_+1.320_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0545_s_+1.320_sig_4.029_dft_opt E -284.250722250243 + C 1.52454804190229 0.09838402710636 -0.06266518302933 + O 0.22852408166058 0.26099409088565 -0.63027575304737 + C -0.86802768154919 -0.07891268616786 0.08497336675402 + O -0.49245836324313 -0.54763395782452 1.29471830629473 + N -2.04386888975493 0.04895937992245 -0.37290818539867 + H 1.63815500168535 0.69733640514540 0.84482914365919 + H 2.21745846637313 0.44987803087467 -0.82806892817556 + H 1.72818349882916 -0.95084198731392 0.16799967023658 + H -1.99959308966697 0.43042715082584 -1.31341491210032 + H -1.54075360003631 -0.90562871285409 2.07434183530672 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0546_s_+1.320_sig_4.100_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0546_s_+1.320_sig_4.100_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4df7ec86cfe96751d0a6d958a7ff9ead83b78c1c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0546_s_+1.320_sig_4.100_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0546_s_+1.320_sig_4.100_dft_opt E -284.242204760830 + C 1.52425913951004 0.09843567055078 -0.06273433349398 + O 0.22750655235566 0.26028037174597 -0.62891003148988 + C -0.86998266926082 -0.07981531538727 0.08675177798913 + O -0.48975832191183 -0.54798752627340 1.29500728462206 + N -2.04464005021012 0.04934988268014 -0.37381630061469 + H 1.63895420299714 0.69792924530693 0.84427910468034 + H 2.21597562183035 0.44988630040809 -0.82927598683554 + H 1.72882108494865 -0.95057111021358 0.16813035131715 + H -1.99670069273186 0.43108189300276 -1.31404549343526 + H -1.55348353622720 -0.91989331232041 2.10880992826069 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0547_s_+1.440_sig_3.179_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0547_s_+1.440_sig_3.179_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..736afbd425799b30fd5a90aac54f7cd626999d5a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0547_s_+1.440_sig_3.179_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0547_s_+1.440_sig_3.179_dft_opt E -284.308896965058 + C 1.53581175140256 0.09843610964034 -0.06186627652143 + O 0.24924013271256 0.27216089610489 -0.65050313667615 + C -0.83862400823162 -0.06424677918207 0.05570533976236 + O -0.54013625505773 -0.53977122330405 1.27958897706094 + N -2.03145402086996 0.04103823937278 -0.35329123886713 + H 1.63460668827603 0.69208391692390 0.85048564708933 + H 2.24417136570733 0.44872834478552 -0.81284549225909 + H 1.72552190744330 -0.95357553711223 0.16688916721179 + H -2.04993900574145 0.41812370296032 -1.29646521027805 + H -1.28187888274102 -0.74019053548940 1.68680531147743 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0548_s_+1.440_sig_3.250_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0548_s_+1.440_sig_3.250_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..305110b0a126b47f4508dea738f0eaf5c2441349 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0548_s_+1.440_sig_3.250_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0548_s_+1.440_sig_3.250_dft_opt E -284.315829370105 + C 1.53418391426244 0.09851062501599 -0.06224703161774 + O 0.24623214088513 0.27032455625426 -0.64768950302752 + C -0.84212271752407 -0.06644690324816 0.05999523917176 + O -0.53307991326072 -0.54135075614256 1.28293626615684 + N -2.03291483352186 0.04220874450793 -0.35596240496481 + H 1.63497730323223 0.69276096024926 0.84953508877131 + H 2.24024458095240 0.44926512097903 -0.81526653479019 + H 1.72616746233040 -0.95307177109734 0.16672314462325 + H -2.04214746388306 0.41999681296227 -1.29897227030047 + H -1.29494626207289 -0.75454659318068 1.72240434967757 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0549_s_+1.440_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0549_s_+1.440_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1846f2fc6c9ca11ef83a3e225d33777075a872d0 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0549_s_+1.440_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0549_s_+1.440_sig_3.321_dft_opt E -284.319007664349 + C 1.53271040775522 0.09859879523490 -0.06261120014067 + O 0.24344888671384 0.26890974717445 -0.64494409766526 + C -0.84543091386357 -0.06833615607296 0.06405003631730 + O -0.52644120038831 -0.54247389246090 1.28602679098036 + N -2.03425106138282 0.04321036404406 -0.35844509285258 + H 1.63559097632836 0.69337751534075 0.84862947979203 + H 2.23660425198902 0.44964749697946 -0.81760773632157 + H 1.72662325966812 -0.95262617022968 0.16650164470849 + H -2.03488870096987 0.42149822917851 -1.30128301684610 + H -1.30772441304998 -0.76916413978858 1.75782290582799 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0550_s_+1.440_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0550_s_+1.440_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dad68473403b76e38650c6cb7cef828236615e1d --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0550_s_+1.440_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0550_s_+1.440_sig_3.392_dft_opt E -284.319232874366 + C 1.53138342161556 0.09869348563332 -0.06296555794334 + O 0.24088215358175 0.26760032256500 -0.64238421573209 + C -0.84856268119241 -0.07010217189736 0.06781651138866 + O -0.52017789541329 -0.54348969426827 1.28874527168528 + N -2.03548898233477 0.04410325633968 -0.36072392451215 + H 1.63624780340157 0.69397832244051 0.84774673471676 + H 2.23320761656195 0.45001157101001 -0.81984878136262 + H 1.72710805519511 -0.95218778756473 0.16627955692685 + H -2.02815310231646 0.42286240151667 -1.30333495298817 + H -1.32022453659901 -0.78370274757484 1.79319918262081 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0551_s_+1.440_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0551_s_+1.440_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ff8da781f35d0532d9fc56b0cb3f99bf6eefba0b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0551_s_+1.440_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0551_s_+1.440_sig_3.462_dft_opt E -284.317138839762 + C 1.53020014315344 0.09878752309418 -0.06330263934661 + O 0.23853091950452 0.26622501056702 -0.64001233836784 + C -0.85152227811370 -0.07186474648132 0.07129627721842 + O -0.51430574166381 -0.54466225044498 1.29107799286840 + N -2.03662822894563 0.04493535603895 -0.36282263271282 + H 1.63682456593257 0.69459144126010 0.84689754110333 + H 2.23005007935777 0.45042939009381 -0.82194035515444 + H 1.72773886347003 -0.95174806136740 0.16606759752028 + H -2.02189646213842 0.42424745871811 -1.30511259386186 + H -1.33254431885676 -0.79797341067846 1.82861463433314 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0552_s_+1.440_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0552_s_+1.440_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..425a91824c71d12ef767ec2b18deffb140c54867 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0552_s_+1.440_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0552_s_+1.440_sig_3.533_dft_opt E -284.313234235300 + C 1.52914794879093 0.09890313031972 -0.06361400188038 + O 0.23635784111380 0.26517851472709 -0.63768205744517 + C -0.85433756153694 -0.07336033680003 0.07460279052105 + O -0.50881440196716 -0.54545319833693 1.29323903968398 + N -2.03768848820982 0.04568070141578 -0.36475185986783 + H 1.63765148707955 0.69529211526749 0.84600919835941 + H 2.22712765492041 0.45059742293445 -0.82402147990992 + H 1.72818214537791 -0.95132322787810 0.16596666988977 + H -2.01609544061912 0.42537847320446 -1.30674423925115 + H -1.34462459424957 -0.81263766125392 1.86380444950024 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0553_s_+1.440_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0553_s_+1.440_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2810b124e29c6b88ad04de8e4ca7e3b0e6ec26df --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0553_s_+1.440_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0553_s_+1.440_sig_3.604_dft_opt E -284.307929614176 + C 1.52822085501071 0.09902492872857 -0.06390171379870 + O 0.23436395446965 0.26426044580264 -0.63547061678483 + C -0.85701066266150 -0.07470810838413 0.07769464171632 + O -0.50367754017544 -0.54606606749270 1.29515647810803 + N -2.03868247440669 0.04637044662853 -0.36650657266750 + H 1.63856528248722 0.69604721778825 0.84511176956850 + H 2.22442944773972 0.45064658537843 -0.82603367503127 + H 1.72858892156260 -0.95090499713948 0.16595347631749 + H -2.01075623975817 0.42638242534879 -1.30819786292612 + H -1.35647242596811 -0.82743032575891 1.89887774359808 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0554_s_+1.440_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0554_s_+1.440_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1dff6c8efb2b389585597cd1dadd93dbb2927a11 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0554_s_+1.440_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0554_s_+1.440_sig_3.675_dft_opt E -284.301555593716 + C 1.52741528363573 0.09914588967881 -0.06417254157087 + O 0.23254836513723 0.26322856992635 -0.63345602298863 + C -0.85954442033934 -0.07607617360139 0.08053143147881 + O -0.49887381922735 -0.54687487012998 1.29671934065171 + N -2.03961882046259 0.04702956443170 -0.36809104216912 + H 1.63937980679096 0.69683388094620 0.84423051681685 + H 2.22192633564820 0.45075018123703 -0.82792377913489 + H 1.72915715558901 -0.95046757888859 0.16598806450244 + H -2.00584555810072 0.42744413077116 -1.30942131620704 + H -1.36813155437114 -0.84195326987128 1.93399947232075 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0555_s_+1.440_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0555_s_+1.440_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4f7696c71a014318917e829e3381b62f3b559cad --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0555_s_+1.440_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0555_s_+1.440_sig_3.746_dft_opt E -284.294380141463 + C 1.52671788080576 0.09926525427760 -0.06441921904094 + O 0.23089677554328 0.26224336042613 -0.63158269161925 + C -0.86194518120701 -0.07736219675303 0.08315258480183 + O -0.49438987633452 -0.54763752004669 1.29801732142792 + N -2.04050424868146 0.04763673821919 -0.36951730197564 + H 1.64019431010586 0.69762878220347 0.84337508175785 + H 2.21962275806909 0.45082111439945 -0.82970891939798 + H 1.72975069930749 -0.95004048276725 0.16606475472738 + H -2.00135986182727 0.42843900639878 -1.31047854749925 + H -1.37956645688123 -0.85643131775764 1.96908038801809 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0556_s_+1.440_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0556_s_+1.440_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b005cd52aa2a0d40b1050205bf99da3baacfa7ec --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0556_s_+1.440_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0556_s_+1.440_sig_3.817_dft_opt E -284.286623770286 + C 1.52612389116708 0.09937843512909 -0.06464542423857 + O 0.22940247201149 0.26126336549231 -0.62985921318865 + C -0.86421819186224 -0.07859880267665 0.08556111716252 + O -0.49021261996692 -0.54841183538429 1.29905211049530 + N -2.04134454270313 0.04819410095754 -0.37079548567416 + H 1.64096636038354 0.69839988614197 0.84256386639130 + H 2.21750894289817 0.45091371128222 -0.83137316569987 + H 1.73040653130211 -0.94962622268685 0.16614625814001 + H -1.99727599808387 0.42939176399709 -1.31137523731331 + H -1.39079076464622 -0.87077978145243 2.00415778422542 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0557_s_+1.440_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0557_s_+1.440_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..acd194f3dad9c02012c2f9a6d028ac38503ed4c1 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0557_s_+1.440_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0557_s_+1.440_sig_3.887_dft_opt E -284.278468401896 + C 1.52563716674043 0.09948954869041 -0.06485599124743 + O 0.22805284447024 0.26027153225821 -0.62825651803432 + C -0.86637681533870 -0.07981194137618 0.08777958278742 + O -0.48635322511929 -0.54925480040582 1.29984987655237 + N -2.04214342207141 0.04870153369960 -0.37194492660629 + H 1.64172156668774 0.69914595992137 0.84179572927290 + H 2.21555608433185 0.45105590184379 -0.83293989846846 + H 1.73116505850429 -0.94921979444904 0.16620713595096 + H -1.99355347711515 0.43032160055582 -1.31212738754425 + H -1.40185819808999 -0.88495811773816 2.03925367453710 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0558_s_+1.440_sig_3.958_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0558_s_+1.440_sig_3.958_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9295a832fe2db44a46e450f4bdbde4c8eb0c77d7 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0558_s_+1.440_sig_3.958_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0558_s_+1.440_sig_3.958_dft_opt E -284.270060166987 + C 1.52524262783976 0.09959228072430 -0.06504539871835 + O 0.22683968892439 0.25937292805333 -0.62675021615912 + C -0.86842321602078 -0.08092015801305 0.08983420873972 + O -0.48278834666168 -0.54996139931284 1.30047580985887 + N -2.04290613375500 0.04914830373124 -0.37297034822957 + H 1.64250379417709 0.69984412047483 0.84107731187980 + H 2.21377096469902 0.45118330970711 -0.83441019343028 + H 1.73192036130630 -0.94884592645307 0.16624822086289 + H -1.99018811010368 0.43113570962022 -1.31277821444516 + H -1.41272153500541 -0.89914008403207 2.07429697254121 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0559_s_+1.440_sig_4.029_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0559_s_+1.440_sig_4.029_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c89b0f9de454c255b578145414b5953c02bfbae5 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0559_s_+1.440_sig_4.029_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0559_s_+1.440_sig_4.029_dft_opt E -284.261504098739 + C 1.52493505838299 0.09968791562230 -0.06521351355157 + O 0.22575622170588 0.25853654004022 -0.62534620731842 + C -0.87036161444432 -0.08194573272431 0.09172810816034 + O -0.47951549933398 -0.55056724371132 1.30091984259840 + N -2.04363839115055 0.04954607457159 -0.37387245824227 + H 1.64329840003091 0.70050988401353 0.84040225165119 + H 2.21214877391374 0.45129861624445 -0.83578539053121 + H 1.73268756254511 -0.94849618685229 0.16628624650012 + H -1.98716288202811 0.43186371572345 -1.31332601275826 + H -1.42338384612167 -0.91330981052762 2.10929869369169 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0560_s_+1.560_sig_3.321_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0560_s_+1.560_sig_3.321_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3a2a5ab9e6be8b5b24098268d0a5f08af3889fa6 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0560_s_+1.560_sig_3.321_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0560_s_+1.560_sig_3.321_dft_opt E -284.309796061346 + C 1.53222476860451 0.09964320823704 -0.06470175769866 + O 0.23960365368830 0.26617249717114 -0.63938008016026 + C -0.84925825277169 -0.07183683493836 0.07189528566227 + O -0.51380684842231 -0.54486180164651 1.29186175604815 + N -2.03486939605017 0.04444069705115 -0.36097193643453 + H 1.64023728459667 0.69621980542094 0.84475888896340 + H 2.23033791045766 0.45103169496364 -0.82499092395685 + H 1.73060426008521 -0.95059093279812 0.16503433941455 + H -2.01931619558837 0.42376685150580 -1.30326637742463 + H -1.20699022189981 -0.77448888226672 1.78369680318657 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0561_s_+1.560_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0561_s_+1.560_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cfb932685ebf23647687de31420386f2994306ac --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0561_s_+1.560_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0561_s_+1.560_sig_3.392_dft_opt E -284.315031291564 + C 1.53113454628800 0.09985082160207 -0.06526936978547 + O 0.23722952442353 0.26473379733297 -0.63691627536160 + C -0.85210085704615 -0.07369064654512 0.07560699762848 + O -0.50742514160595 -0.54627345241924 1.29466453315775 + N -2.03590334403614 0.04532826848017 -0.36310356792712 + H 1.64109816107211 0.69709347131732 0.84355228318369 + H 2.22704952904086 0.45147711347373 -0.82754616856192 + H 1.73145197978290 -0.94997833887643 0.16472569999380 + H -2.01263024649409 0.42523471997595 -1.30499056351073 + H -1.21758584332506 -0.78894104654142 1.81957871808312 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0562_s_+1.560_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0562_s_+1.560_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5973b144715d24ea97e57be6440e2fca993b2d89 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0562_s_+1.560_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0562_s_+1.560_sig_3.462_dft_opt E -284.316824852845 + C 1.53015496543478 0.10007579874634 -0.06579314838781 + O 0.23503045824896 0.26374943958190 -0.63448115578846 + C -0.85479863212454 -0.07519955529027 0.07914302897058 + O -0.50139366908246 -0.54710913939518 1.29728965096180 + N -2.03686145020534 0.04609102311656 -0.36505132235437 + H 1.64223122389098 0.69801154225475 0.84234399825320 + H 2.22401603063165 0.45162189059266 -0.83005491694930 + H 1.73199151964219 -0.94940951253844 0.16452423614698 + H -2.00646858056902 0.42633534334460 -1.30658598573459 + H -1.22782962996719 -0.80391350611292 1.85515958518196 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0563_s_+1.560_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0563_s_+1.560_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c3c94b3d497a979c7cc9e22303446139c026736c --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0563_s_+1.560_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0563_s_+1.560_sig_3.533_dft_opt E -284.315915219387 + C 1.52928130104768 0.10028771025618 -0.06628919997512 + O 0.23301569145266 0.26266032166705 -0.63227412060025 + C -0.85734834856998 -0.07671879789165 0.08239228241682 + O -0.49567027419436 -0.54810450611522 1.29949398428162 + N -2.03775518142586 0.04680306136302 -0.36680698240096 + H 1.64321485226070 0.69891388951544 0.84119043304502 + H 2.22119465071204 0.45183453180463 -0.83238767265935 + H 1.73266207115673 -0.94884375430569 0.16435202071573 + H -2.00080800959419 0.42746883227435 -1.30792469521122 + H -1.23779019504542 -0.81855841466811 1.89078393468771 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0564_s_+1.560_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0564_s_+1.560_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8b2373a0bcda5abe133c84a7f2d0586337a0fb7b --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0564_s_+1.560_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0564_s_+1.560_sig_3.604_dft_opt E -284.312893461287 + C 1.52850902183169 0.10050272975297 -0.06675013531081 + O 0.23116025601107 0.26178370857953 -0.63015172860477 + C -0.85977240853709 -0.07803728257650 0.08545733507502 + O -0.49027641760196 -0.54879644877822 1.30149476169632 + N -2.03859427829325 0.04744563502117 -0.36839254375720 + H 1.64431630634599 0.69985679075341 0.84003729908849 + H 2.21858589331530 0.45187999561882 -0.83465000873805 + H 1.73321031209151 -0.94830200647594 0.16427139924552 + H -1.99560721356919 0.42840448074477 -1.30912384397621 + H -1.24746447779408 -0.83344156714000 1.92623288678169 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0565_s_+1.560_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0565_s_+1.560_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..36d3db04522e551878d980f248b77f8df71bbfc9 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0565_s_+1.560_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0565_s_+1.560_sig_3.675_dft_opt E -284.308232560569 + C 1.52783918471422 0.10070592495247 -0.06718745218979 + O 0.22946315783170 0.26087738357790 -0.62818539728608 + C -0.86207459607607 -0.07931888016526 0.08830089842140 + O -0.48520066727652 -0.54950478327609 1.30321055799351 + N -2.03938456630942 0.04804060372574 -0.36981758906013 + H 1.64535847532047 0.70077207534188 0.83893209444858 + H 2.21615705665181 0.45196123447310 -0.83678478229861 + H 1.73384817971071 -0.94777516837558 0.16419104020616 + H -1.99083347778532 0.42930691710919 -1.31014306505847 + H -1.25690941438157 -0.84815866656335 1.96167673272342 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0566_s_+1.560_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0566_s_+1.560_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4aa3c76c038d6e7f1fc6cf7bc98c163916385122 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0566_s_+1.560_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0566_s_+1.560_sig_3.746_dft_opt E -284.302313581482 + C 1.52727067316264 0.10089907824324 -0.06760227497235 + O 0.22791590319507 0.25994706513636 -0.62635713152655 + C -0.86426258440100 -0.08057655052108 0.09093496465092 + O -0.48043837328416 -0.55028155572427 1.30465064330042 + N -2.04013080422157 0.04858024024218 -0.37109946044373 + H 1.64635073789851 0.70164711285309 0.83788283069052 + H 2.21389766849424 0.45209950655604 -0.83879614953140 + H 1.73458434463573 -0.94726413639876 0.16408958598005 + H -1.98646661307793 0.43018358719742 -1.31099897662394 + H -1.26615038310152 -0.86266457798420 1.99713913497606 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0567_s_+1.560_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0567_s_+1.560_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fa7cdc0cf10e499c223cbadcbeae6573c5fbf8d8 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0567_s_+1.560_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0567_s_+1.560_sig_3.817_dft_opt E -284.295444131342 + C 1.52679321282228 0.10108186466528 -0.06798526724110 + O 0.22651235335382 0.25906631881259 -0.62465158284696 + C -0.86634060899134 -0.08174677905452 0.09337584928626 + O -0.47597334637187 -0.55096364664858 1.30586183645440 + N -2.04084241555632 0.04906863063698 -0.37223585408051 + H 1.64733503889999 0.70249838934275 0.83688166479916 + H 2.21181551481290 0.45221594406619 -0.84069222026336 + H 1.73533259934887 -0.94677816730994 0.16400762631289 + H -1.98251258295856 0.43097696292361 -1.31172426489367 + H -1.27514420955976 -0.87713854843438 2.03254743627288 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0568_s_+1.560_sig_3.887_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0568_s_+1.560_sig_3.887_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..85d836af11d07dde97a2eb7044665c360f834c74 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0568_s_+1.560_sig_3.887_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0568_s_+1.560_sig_3.887_dft_opt E -284.287873412163 + C 1.52640617403880 0.10125352045749 -0.06834598354344 + O 0.22523991759087 0.25822456637223 -0.62304776339314 + C -0.86831769520832 -0.08285602806360 0.09564354142722 + O -0.47181198763659 -0.55159962753185 1.30687091032481 + N -2.04152089414179 0.04950024288487 -0.37324580899473 + H 1.64831266377598 0.70329876007550 0.83593569809406 + H 2.20988928249753 0.45235731155442 -0.84248327283205 + H 1.73612888301907 -0.94632043708742 0.16389607495924 + H -1.97891887933879 0.43169623125087 -1.31233278620826 + H -1.28393865819675 -0.89151773411251 2.06793595266630 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0569_s_+1.680_sig_3.392_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0569_s_+1.680_sig_3.392_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4916f8504d833127d7fd8732fa387bb424247496 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0569_s_+1.680_sig_3.392_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0569_s_+1.680_sig_3.392_dft_opt E -284.300461719239 + C 1.53152228487522 0.10163916503623 -0.06878978788100 + O 0.23364716004981 0.26247090071936 -0.63114460747125 + C -0.85507487319790 -0.07729115551419 0.08455184044450 + O -0.49200962432549 -0.54858332223711 1.30141223092010 + N -2.03582467697165 0.04665875734317 -0.36585251771162 + H 1.64785826008628 0.70135454356100 0.83761577836899 + H 2.22059872591313 0.45297135762848 -0.83748932916139 + H 1.73652719447195 -0.94704626870565 0.16221404613189 + H -1.99475290864901 0.42747910401195 -1.30677823649149 + H -1.11006308015235 -0.79310488804323 1.84055025915129 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0570_s_+1.680_sig_3.462_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0570_s_+1.680_sig_3.462_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..edc6423b71d6f32002492175ea47ad21ac92c8da --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0570_s_+1.680_sig_3.462_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0570_s_+1.680_sig_3.462_dft_opt E -284.308231286406 + C 1.53079758083633 0.10199486897254 -0.06957189008362 + O 0.23168122994223 0.26146928914616 -0.62889201708259 + C -0.85741090510530 -0.07878460852629 0.08797639245985 + O -0.48579463761367 -0.54961128802627 1.30407218411485 + N -2.03655903331559 0.04737849575270 -0.36756040802344 + H 1.64923730832409 0.70253803973639 0.83604257574467 + H 2.21772542511104 0.45317406543808 -0.84034219765133 + H 1.73737738753966 -0.94629585841805 0.16188453832634 + H -1.98881432089575 0.42854521490838 -1.30801699050819 + H -1.11810034172303 -0.80807576278362 1.87653367860347 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0571_s_+1.680_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0571_s_+1.680_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fd35447edd7386cc2400cfcaf753e3ba67464977 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0571_s_+1.680_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0571_s_+1.680_sig_3.533_dft_opt E -284.311977398029 + C 1.53015192099175 0.10233526752353 -0.07031378384021 + O 0.22987032498239 0.26049924574759 -0.62680045209887 + C -0.85962209292636 -0.08020146623488 0.09117257361901 + O -0.47986397593735 -0.55056102719979 1.30641342000575 + N -2.03724374886374 0.04803266750838 -0.36908514209395 + H 1.65055114881436 0.70369446605000 0.83452646578763 + H 2.21504222816674 0.45335577528882 -0.84304360691354 + H 1.73822886099989 -0.94557211936712 0.16159093840395 + H -1.98336087200697 0.42953231231064 -1.30905987436618 + H -1.12580583042071 -0.82294754202718 1.91244626189641 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0572_s_+1.680_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0572_s_+1.680_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6e70fe99db30992ea0cd140f15788161155a705a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0572_s_+1.680_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0572_s_+1.680_sig_3.604_dft_opt E -284.312560976872 + C 1.52958022581183 0.10265739444043 -0.07101996149859 + O 0.22820009904989 0.25958275545494 -0.62484124844277 + C -0.86171914783599 -0.08154061522043 0.09416571423844 + O -0.47420843890705 -0.55143646011494 1.30848105444470 + N -2.03788343684467 0.04861100659670 -0.37045325515180 + H 1.65181606138206 0.70478000672894 0.83309172095452 + H 2.21253156153658 0.45355360783908 -0.84559445090405 + H 1.73908135725204 -0.94489072845887 0.16127447843757 + H -1.97835424012169 0.43041590019614 -1.30994665114717 + H -1.13321307342301 -0.83768568306198 1.94830806266914 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0573_s_+1.680_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0573_s_+1.680_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..082ed3d07301b49aa45bbc989938fbe71b5003a4 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0573_s_+1.680_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0573_s_+1.680_sig_3.675_dft_opt E -284.310670676754 + C 1.52908847101382 0.10297271766008 -0.07168772673811 + O 0.22666042992264 0.25879105974028 -0.62296276088807 + C -0.86371881316867 -0.08274740429949 0.09699438627335 + O -0.46885331633128 -0.55209649024646 1.31035965907478 + N -2.03848469420310 0.04913310588571 -0.37166952090828 + H 1.65313257392803 0.70587819023813 0.83167515655822 + H 2.21018345603387 0.45364981923612 -0.84806173391884 + H 1.73987218741664 -0.94423206759179 0.16102249116818 + H -1.97376139407135 0.43115990675934 -1.31071154761930 + H -1.14034614904062 -0.85254228218192 1.98403312349808 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0574_s_+1.680_sig_3.746_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0574_s_+1.680_sig_3.746_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..428736d0434a672f2d9f565bf598ab068ca6021e --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0574_s_+1.680_sig_3.746_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0574_s_+1.680_sig_3.746_dft_opt E -284.306851440127 + C 1.52867134872809 0.10327296234009 -0.07234390215719 + O 0.22523232460070 0.25800302691749 -0.62121123772781 + C -0.86563228914826 -0.08389472398820 0.09963600874727 + O -0.46375997762787 -0.55264664457861 1.31201489498338 + N -2.03905841493998 0.04959590721254 -0.37272446984316 + H 1.65441009050756 0.70688847098739 0.83031864413405 + H 2.20796550471176 0.45380227978968 -0.85042488880260 + H 1.74071355333833 -0.94359801347349 0.16071494994772 + H -1.96956914247556 0.43179269975066 -1.31134813765620 + H -1.14718484269478 -0.86726548705753 2.01973112437454 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0575_s_+1.680_sig_3.817_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0575_s_+1.680_sig_3.817_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d1eec1c02f6935ce8a58c91eaee6b327c587c289 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0575_s_+1.680_sig_3.817_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0575_s_+1.680_sig_3.817_dft_opt E -284.301548180365 + C 1.52837108704897 0.10360437093230 -0.07297078976607 + O 0.22389967709319 0.25718812823059 -0.61969155469808 + C -0.86744966683144 -0.08522246481670 0.10207350065678 + O -0.45904963863160 -0.55338075482662 1.31317570644905 + N -2.03972822438576 0.05006903051726 -0.37356998457504 + H 1.65563630907582 0.70825183935588 0.82882145373441 + H 2.20607837837547 0.45364577906588 -0.85270116133525 + H 1.74151433929077 -0.94285169793031 0.16094953274776 + H -1.96574848145766 0.43269543956021 -1.31167287055183 + H -1.15370703107775 -0.88205858228849 2.05530647423826 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0576_s_+1.800_sig_3.533_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0576_s_+1.800_sig_3.533_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d547e5d4df26b6a4416cb63a3f44fb99f9452cfa --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0576_s_+1.800_sig_3.533_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0576_s_+1.800_sig_3.533_dft_opt E -284.298158714805 + C 1.53221606116748 0.10537690064937 -0.07660374343123 + O 0.22724505166437 0.25829140068554 -0.62207021734606 + C -0.86054861059182 -0.08414663769561 0.10060655444426 + O -0.46024564856839 -0.55343487478594 1.31351493058598 + N -2.03584162772717 0.04940141447873 -0.37144325678537 + H 1.65983485064874 0.70988972162687 0.82515173175643 + H 2.20865783860772 0.45597345432990 -0.85700688930585 + H 1.74595901865280 -0.94102033147088 0.15680793128636 + H -1.96342485533910 0.43192227813958 -1.30980167666903 + H -1.00743847701462 -0.82440967255755 1.92854642876452 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0577_s_+1.800_sig_3.604_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0577_s_+1.800_sig_3.604_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0eb74501bbcb888958de8feee090a826714461b3 --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0577_s_+1.800_sig_3.604_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0577_s_+1.800_sig_3.604_dft_opt E -284.304299954589 + C 1.53189956704823 0.10584777510636 -0.07763662322057 + O 0.22580606085424 0.25741485466999 -0.62031393500282 + C -0.86224130654345 -0.08545234175881 0.10349061594408 + O -0.45435713102982 -0.55446506739652 1.31561295117720 + N -2.03625086827478 0.04987431896695 -0.37250997656169 + H 1.66138692722255 0.71117799538662 0.82332245990444 + H 2.20628766581089 0.45632243659663 -0.85994737537486 + H 1.74716339790991 -0.94015370416811 0.15616540374959 + H -1.95872806401133 0.43268768890518 -1.31032200929821 + H -1.01238467588644 -0.83901133880831 1.96476083618284 diff --git a/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0578_s_+1.800_sig_3.675_dft_opt.xyz b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0578_s_+1.800_sig_3.675_dft_opt.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aad31e14ce95544b40bae402cb916b8bece41b3a --- /dev/null +++ b/orca_wb97x_d3_631gd_glycine_pt_dft_relaxed_579/xyz/grid_0578_s_+1.800_sig_3.675_dft_opt.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job grid_0578_s_+1.800_sig_3.675_dft_opt E -284.306730784775 + C 1.53162545216055 0.10628512974071 -0.07861714763270 + O 0.22447958876203 0.25655341279823 -0.61869468713715 + C -0.86384907662087 -0.08671871009042 0.10617626855851 + O -0.44869018463588 -0.55547308955996 1.31741266724602 + N -2.03663999815479 0.05027046683755 -0.37343001377007 + H 1.66281639631446 0.71233703473145 0.82162600551078 + H 2.20406685448752 0.45673502724314 -0.86268595729173 + H 1.74837414766064 -0.93934583991212 0.15547597784297 + H -1.95447583712626 0.43338147532335 -1.31070517211624 + H -1.01698042964740 -0.85336745581191 2.00094129518962