diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/README.md b/orca_wb97x_631gd_glycine_pt_mep_145/README.md new file mode 100644 index 0000000000000000000000000000000000000000..9f6a4888cef1b4f3cdef566c8f83b29c70dcc561 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/README.md @@ -0,0 +1,26 @@ +# ORCA wB97X-D3/6-31G(d) Glycine Proton-Transfer MEP (145 frames) + +This folder contains 145 ORCA analytical Hessian calculations along a +145-frame minimum-energy path for glycine intramolecular proton transfer. It is +a denser geodesic-interpolated NEB path covering the same reaction as +`orca_wb97x_631gd_glycine_pt_mep_73`. + +- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961` +- Formula: `C2H5NO2` +- Method: wB97X-D3 +- Basis: 6-31G(d) +- ORCA version: 6.1.1 +- ORCA route: `! wB97X-D3 6-31G(d) TightSCF EnGrad Freq` +- Path coordinate: `xi`; scan descriptors are `q_nh = d(N4,H9)` and + `q_oh = d(O3,H9)` +- Geometry files: `xyz/mep_*.xyz` in Angstrom +- Targets: `h5/glycine_pt_mep_145.h5` +- Diagnostics: `diagnostics/orca_vib_summary.csv` +- Raw ORCA files: `raw/orca_outputs.tar.gz` containing `.out`, `.hess`, + `.engrad`, and `.inp` files + +The HDF5 file uses atomic units for model targets: +`coordinates_bohr`, `energy_hartree`, `gradient_hartree_per_bohr`, +`forces_hartree_per_bohr`, and `hessian_hartree_per_bohr2`. +The MEP coordinates are stored as `frame_id`, `xi`, `q_nh_angstrom`, and +`q_oh_angstrom`. See `metadata.csv` for the per-frame mapping. diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/diagnostics/orca_energies.csv b/orca_wb97x_631gd_glycine_pt_mep_145/diagnostics/orca_energies.csv new file mode 100644 index 0000000000000000000000000000000000000000..f74ae3e61a05782b246fbe2b3cd9cb11065f4325 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/diagnostics/orca_energies.csv @@ -0,0 +1,146 @@ +grid_id,frame_id,split,sample_id,formula,rxn,q_nh,q_oh,xi,xyz_path,orca_input_path,orca_output_path,orca_output_exists,orca_terminated_normally,orca_scf_converged,orca_n_final_energy_lines,orca_energy_hartree,orca_energy_relative_hartree,orca_energy_relative_kcalmol 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a/orca_wb97x_631gd_glycine_pt_mep_145/scan_metadata.json b/orca_wb97x_631gd_glycine_pt_mep_145/scan_metadata.json new file mode 100644 index 0000000000000000000000000000000000000000..b50b0c285ed064eea3687fe9237c1ac882969fe2 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/scan_metadata.json @@ -0,0 +1,15 @@ +{ + "charge": 0, + "checkpoint": "ckpt/eqv2.ckpt", + "formula": "C2H5NO2", + "hessian_method": "autograd", + "model_label": "eqv2_autograd", + "multiplicity": 1, + "n_frames": 145, + "orca_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad Freq", + "output_prefix": "eqv2_autograd", + "rxn": "rxn1961", + "sample_id": 5, + "split": "test", + "trajectory_xyz": "runs/glycine_pt_mep_145_xyzrender/xyz/reaction_path.xyz" +} diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/summary.json b/orca_wb97x_631gd_glycine_pt_mep_145/summary.json new file mode 100644 index 0000000000000000000000000000000000000000..661123480b16ff9c048a54b308f4ede2cd42ad93 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/summary.json @@ -0,0 +1,51 @@ +{ + "dataset": "orca_wb97x_631gd_glycine_pt_mep_145", + "num_samples": 145, + "atom_counts": { + "min": 10, + "max": 10 + }, + "source": { + "transition1x_split": "test", + "transition1x_sample_id": 5, + "rxn": "rxn1961", + "formula": "C2H5NO2" + }, + "method": "wB97X-D3", + "basis": "6-31G(d)", + "orca_version": "6.1.1", + "orca_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad Freq", + "path_coordinates": { + "xi": { + "description": "Reaction-path coordinate from the 145-frame MEP" + }, + "q_nh_angstrom": { + "atoms": [ + 4, + 9 + ], + "description": "N4-H9 distance" + }, + "q_oh_angstrom": { + "atoms": [ + 3, + 9 + ], + "description": "O3-H9 distance" + } + }, + "h5_datasets": [ + "atomic_numbers", + "symbols", + "coordinates_bohr", + "energy_hartree", + "gradient_hartree_per_bohr", + "forces_hartree_per_bohr", + "hessian_hartree_per_bohr2", + "frame_id", + "grid_id", + "xi", + "q_nh_angstrom", + "q_oh_angstrom" + ] +} diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9fde31ce6c71962e058a9cd48f7c28cc98a0cd9e --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0000_xi_-1.5121_qNH_1.006_qOH_2.519.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=0 xi=-1.51210686 q_nh=1.00640923 q_oh=2.51851609 +C 1.6064868222 0.1264655426 -0.1142389636 +O 0.2622519363 0.2762773116 -0.5604070155 +C -0.6714345711 -0.1176431073 0.3303997028 +O -0.4283974905 -0.5736381053 1.4264748986 +N -1.9211426777 0.1023545667 -0.1743357777 +H 1.7919447789 0.7350623805 0.7747613786 +H 2.2255645275 0.4691894521 -0.9434410525 +H 1.8279632896 -0.9188669452 0.1179893921 +H -2.0191666236 0.2578635646 -1.1647687668 +H -2.6748507995 -0.3576297371 0.3085700577 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0001_xi_-1.5054_qNH_1.006_qOH_2.512.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0001_xi_-1.5054_qNH_1.006_qOH_2.512.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e7fb5ba647acb9a4e4630c47c565075a13afdab2 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0001_xi_-1.5054_qNH_1.006_qOH_2.512.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=1 xi=-1.50541603 q_nh=1.00637227 q_oh=2.51178830 +C 1.6065956637 0.1252948147 -0.1144265234 +O 0.2635570909 0.2852818852 -0.5618120738 +C -0.6702640700 -0.1071381197 0.3293759610 +O -0.4263704886 -0.5639983432 1.4250826510 +N -1.9212449367 0.0961709103 -0.1779118437 +H 1.7922621331 0.7258713725 0.7798936775 +H 2.2303872912 0.4711829838 -0.9387125310 +H 1.8207839912 -0.9229143979 0.1118209576 +H -2.0256467009 0.2522481856 -1.1674769363 +H -2.6700599738 -0.3619992913 0.3141666613 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0002_xi_-1.4993_qNH_1.007_qOH_2.506.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0002_xi_-1.4993_qNH_1.007_qOH_2.506.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a62aaf203bb1a9991f8e465fa5efc8b5ea40b219 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0002_xi_-1.4993_qNH_1.007_qOH_2.506.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=2 xi=-1.49931966 q_nh=1.00697566 q_oh=2.50629532 +C 1.6077903221 0.1272520943 -0.1131198718 +O 0.2668527251 0.2618507229 -0.5772426348 +C -0.6668654216 -0.1370766124 0.3112742013 +O -0.4225242512 -0.5759986986 1.4143752219 +N -1.9191669738 0.0951297840 -0.1800139586 +H 1.7709432751 0.7336012102 0.7821161644 +H 2.2370547325 0.4818543368 -0.9300520797 +H 1.8354870769 -0.9162221587 0.1218756922 +H -2.0370591836 0.2552962219 -1.1682210386 +H -2.6725123015 -0.3256869005 0.3390083037 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0003_xi_-1.4934_qNH_1.007_qOH_2.500.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0003_xi_-1.4934_qNH_1.007_qOH_2.500.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d353fe0e50beb57d581b6729b50b613939b03e4e --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0003_xi_-1.4934_qNH_1.007_qOH_2.500.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=3 xi=-1.49340643 q_nh=1.00664739 q_oh=2.50005383 +C 1.6078529740 0.1261575556 -0.1128949994 +O 0.2682623913 0.2674826436 -0.5794168981 +C -0.6657002360 -0.1290172831 0.3097312226 +O -0.4206401898 -0.5691032577 1.4123460413 +N -1.9190900491 0.0898355536 -0.1824418907 +H 1.7697123566 0.7278039006 0.7854494318 +H 2.2413639030 0.4823842074 -0.9256748037 +H 1.8301388268 -0.9190740103 0.1186458048 +H -2.0438951308 0.2528646955 -1.1693842182 +H -2.6680048461 -0.3293340052 0.3436403094 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0004_xi_-1.4879_qNH_1.006_qOH_2.494.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0004_xi_-1.4879_qNH_1.006_qOH_2.494.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e394590a2305ed2f75f70386f729161dbe9eed11 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0004_xi_-1.4879_qNH_1.006_qOH_2.494.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=4 xi=-1.48793758 q_nh=1.00633561 q_oh=2.49427319 +C 1.6080269622 0.1254733838 -0.1125080661 +O 0.2698926799 0.2682282500 -0.5836869855 +C -0.6642246131 -0.1265968197 0.3059509055 +O -0.4184845804 -0.5646275350 1.4094098363 +N -1.9187925644 0.0855124489 -0.1846133880 +H 1.7656374659 0.7249695945 0.7878148521 +H 2.2457525205 0.4831579064 -0.9210895032 +H 1.8279219642 -0.9203575828 0.1184066224 +H -2.0517254649 0.2537951043 -1.1690090266 +H -2.6640043699 -0.3295547502 0.3493247529 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0005_xi_-1.4828_qNH_1.006_qOH_2.489.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0005_xi_-1.4828_qNH_1.006_qOH_2.489.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d0a0e2fdea2a8e4b7f0ef1ebaf2b7758e4c18aea --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0005_xi_-1.4828_qNH_1.006_qOH_2.489.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=5 xi=-1.48281752 q_nh=1.00608979 q_oh=2.48890731 +C 1.6082052973 0.1247351040 -0.1122224276 +O 0.2714856866 0.2677143287 -0.5881927394 +C -0.6628054936 -0.1243855886 0.3024241395 +O -0.4163328703 -0.5602253801 1.4066898625 +N -1.9185091719 0.0814342299 -0.1864605401 +H 1.7611380296 0.7230775773 0.7895344686 +H 2.2499551379 0.4831894260 -0.9171759511 +H 1.8262023876 -0.9213165398 0.1193324785 +H -2.0593630172 0.2572120628 -1.1678227606 +H -2.6599759862 -0.3314352203 0.3538934697 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0006_xi_-1.4779_qNH_1.006_qOH_2.484.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0006_xi_-1.4779_qNH_1.006_qOH_2.484.xyz new file mode 100644 index 0000000000000000000000000000000000000000..25745eb41189c700ec36139b5ce192a03232540d --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0006_xi_-1.4779_qNH_1.006_qOH_2.484.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=6 xi=-1.47793981 q_nh=1.00587328 q_oh=2.48381310 +C 1.6084169749 0.1240146297 -0.1118130003 +O 0.2730888151 0.2662509530 -0.5929835246 +C -0.6613642738 -0.1231459734 0.2986210115 +O -0.4141080538 -0.5560131942 1.4040367709 +N -1.9181946734 0.0778701559 -0.1878927046 +H 1.7561798222 0.7219717918 0.7909308366 +H 2.2539499055 0.4829623117 -0.9133990775 +H 1.8249179632 -0.9220567190 0.1207528735 +H -2.0669117095 0.2617439516 -1.1663967665 +H -2.6559747704 -0.3335979070 0.3581435809 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0007_xi_-1.4729_qNH_1.006_qOH_2.479.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0007_xi_-1.4729_qNH_1.006_qOH_2.479.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f460428d0bf51cd0afd1f013047c575f8d8f07c1 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0007_xi_-1.4729_qNH_1.006_qOH_2.479.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=7 xi=-1.47286366 q_nh=1.00579768 q_oh=2.47866134 +C 1.6086283562 0.1235048754 -0.1113510597 +O 0.2746784970 0.2650872259 -0.5976329544 +C -0.6598601979 -0.1218986969 0.2948055953 +O -0.4119066314 -0.5523512495 1.4011501718 +N -1.9177768300 0.0742564186 -0.1895594375 +H 1.7513407837 0.7205599665 0.7927617460 +H 2.2579014959 0.4831597985 -0.9095174536 +H 1.8235681112 -0.9228451752 0.1217154180 +H -2.0744360889 0.2648443589 -1.1654523542 +H -2.6521374958 -0.3343175220 0.3630803282 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0008_xi_-1.4676_qNH_1.006_qOH_2.473.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0008_xi_-1.4676_qNH_1.006_qOH_2.473.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6d13d317c176ec63ab25af0adc39be648ddfb67d --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0008_xi_-1.4676_qNH_1.006_qOH_2.473.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=8 xi=-1.46763178 q_nh=1.00574625 q_oh=2.47337803 +C 1.6087719916 0.1227876936 -0.1110878302 +O 0.2761368539 0.2663041692 -0.6012930818 +C -0.6585202634 -0.1182843068 0.2918669413 +O -0.4098379713 -0.5474947532 1.3986665748 +N -1.9174715301 0.0694596896 -0.1917929140 +H 1.7479049445 0.7178451932 0.7949870871 +H 2.2618119758 0.4830797124 -0.9057519926 +H 1.8209810323 -0.9242347052 0.1216297890 +H -2.0816361467 0.2668902262 -1.1648634658 +H -2.6481408865 -0.3363529191 0.3676388923 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0009_xi_-1.4624_qNH_1.006_qOH_2.468.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0009_xi_-1.4624_qNH_1.006_qOH_2.468.xyz new file mode 100644 index 0000000000000000000000000000000000000000..565bf3588e437bed0d89039828588a5cd58480e4 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0009_xi_-1.4624_qNH_1.006_qOH_2.468.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=9 xi=-1.46240516 q_nh=1.00571903 q_oh=2.46812419 +C 1.6089464408 0.1222047201 -0.1107543468 +O 0.2776456540 0.2680823806 -0.6048315673 +C -0.6571991666 -0.1145331732 0.2889249653 +O -0.4077003344 -0.5431755342 1.3959397988 +N -1.9171048903 0.0642272276 -0.1942954984 +H 1.7445296166 0.7147503437 0.7976808562 +H 2.2657433411 0.4833955451 -0.9017956416 +H 1.8182243781 -0.9256423155 0.1209290580 +H -2.0887339201 0.2674127902 -1.1647969529 +H -2.6443511191 -0.3367219844 0.3729993287 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0010_xi_-1.4570_qNH_1.006_qOH_2.463.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0010_xi_-1.4570_qNH_1.006_qOH_2.463.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f22228d8f19177dbad9957c5260c48bfefc2f383 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0010_xi_-1.4570_qNH_1.006_qOH_2.463.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=10 xi=-1.45702459 q_nh=1.00601718 q_oh=2.46304177 +C 1.6089741624 0.1212368560 -0.1106642015 +O 0.2790488216 0.2695945259 -0.6084708642 +C -0.6560063372 -0.1096473770 0.2865645952 +O -0.4055714314 -0.5362740882 1.3944155890 +N -1.9169723196 0.0593058115 -0.1963993288 +H 1.7416743472 0.7119731524 0.7994951258 +H 2.2696578417 0.4821723244 -0.8984345378 +H 1.8148380725 -0.9273422773 0.1211229972 +H -2.0957933609 0.2720759329 -1.1635869434 +H -2.6398497964 -0.3430948607 0.3759575684 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0011_xi_-1.4502_qNH_1.006_qOH_2.456.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0011_xi_-1.4502_qNH_1.006_qOH_2.456.xyz new file mode 100644 index 0000000000000000000000000000000000000000..117d8722f2239073ade4d3ad457706055e45bb0e --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0011_xi_-1.4502_qNH_1.006_qOH_2.456.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=11 xi=-1.45022448 q_nh=1.00594487 q_oh=2.45616934 +C 1.6097349227 0.1236254965 -0.1093276861 +O 0.2814937564 0.2678724413 -0.6139400600 +C -0.6538611742 -0.1189183160 0.2773263228 +O -0.4028076574 -0.5451669411 1.3851173793 +N -1.9154692690 0.0426195796 -0.2048132472 +H 1.7321012628 0.7080511264 0.8061794921 +H 2.2744472521 0.4918849567 -0.8906469813 +H 1.8182207387 -0.9250492341 0.1191838599 +H -2.1038942516 0.2606835076 -1.1690562656 +H -2.6399655805 -0.3056026169 0.3999771862 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0012_xi_-1.4455_qNH_1.006_qOH_2.451.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0012_xi_-1.4455_qNH_1.006_qOH_2.451.xyz new file mode 100644 index 0000000000000000000000000000000000000000..59d4d1f1c5feb2c36d6219086464644f2ed26de4 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0012_xi_-1.4455_qNH_1.006_qOH_2.451.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=12 xi=-1.44553983 q_nh=1.00559056 q_oh=2.45113038 +C 1.6098686708 0.1230503783 -0.1088816607 +O 0.2830823896 0.2692067474 -0.6173459564 +C -0.6525628028 -0.1153032717 0.2744434682 +O -0.4010552255 -0.5401298932 1.3829213907 +N -1.9151064720 0.0412736755 -0.2053991740 +H 1.7290297889 0.7057272109 0.8080431508 +H 2.2780989940 0.4907422915 -0.8872401565 +H 1.8154361661 -0.9262707406 0.1190754024 +H -2.1112915733 0.2617022732 -1.1675502835 +H -2.6354999357 -0.3099986714 0.4019338189 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0013_xi_-1.4411_qNH_1.005_qOH_2.446.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0013_xi_-1.4411_qNH_1.005_qOH_2.446.xyz new file mode 100644 index 0000000000000000000000000000000000000000..28f33f50c640a31ea825cd7e864db3ab53f57c03 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0013_xi_-1.4411_qNH_1.005_qOH_2.446.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=13 xi=-1.44109561 q_nh=1.00531830 q_oh=2.44641391 +C 1.6101048722 0.1227915358 -0.1081835167 +O 0.2848467001 0.2674792387 -0.6218806769 +C -0.6510498839 -0.1160822013 0.2699019436 +O -0.3991106321 -0.5369994477 1.3799273841 +N -1.9145611671 0.0399751300 -0.2061189166 +H 1.7239260004 0.7049382305 0.8094878118 +H 2.2816870260 0.4905848492 -0.8835019563 +H 1.8148321814 -0.9264147547 0.1204055833 +H -2.1191309860 0.2640417104 -1.1653904544 +H -2.6315441110 -0.3103142911 0.4053527981 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0014_xi_-1.4364_qNH_1.005_qOH_2.442.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0014_xi_-1.4364_qNH_1.005_qOH_2.442.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c22fdbe7e2a0647787d7c5733c0390dac070c013 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0014_xi_-1.4364_qNH_1.005_qOH_2.442.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=14 xi=-1.43638606 q_nh=1.00522253 q_oh=2.44160859 +C 1.6103208595 0.1226105029 -0.1074903853 +O 0.2865317596 0.2664558392 -0.6261903964 +C -0.6495604194 -0.1162624560 0.2656426666 +O -0.3972276807 -0.5341169489 1.3768668384 +N -1.9140745044 0.0389735626 -0.2068301516 +H 1.7190703689 0.7040000008 0.8110951553 +H 2.2852988363 0.4902413729 -0.8798421088 +H 1.8139118632 -0.9267045186 0.1214103783 +H -2.1266785883 0.2655056357 -1.1635352797 +H -2.6275924946 -0.3107029906 0.4088732832 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0015_xi_-1.4319_qNH_1.005_qOH_2.437.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0015_xi_-1.4319_qNH_1.005_qOH_2.437.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6cd29c378f683130636780f2ab576f3fdca280af --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0015_xi_-1.4319_qNH_1.005_qOH_2.437.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=15 xi=-1.43191809 q_nh=1.00506499 q_oh=2.43698309 +C 1.6104885863 0.1222018103 -0.1069010638 +O 0.2880872349 0.2671799156 -0.6297649700 +C -0.6482478217 -0.1138230103 0.2624686348 +O -0.3953240551 -0.5300354363 1.3743289933 +N -1.9136253003 0.0374437561 -0.2076979427 +H 1.7153567868 0.7023073052 0.8129469467 +H 2.2888561593 0.4890714291 -0.8765014176 +H 1.8118281754 -0.9275032077 0.1215886571 +H -2.1339658366 0.2666250934 -1.1617691989 +H -2.6234539291 -0.3134676554 0.4113013611 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0016_xi_-1.4275_qNH_1.005_qOH_2.432.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0016_xi_-1.4275_qNH_1.005_qOH_2.432.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dfcbcf51f8a1a3abd512adc73c9447fa59006663 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0016_xi_-1.4275_qNH_1.005_qOH_2.432.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=16 xi=-1.42747814 q_nh=1.00497205 q_oh=2.43245019 +C 1.6128345790 0.1163991631 -0.1076854914 +O 0.2891072089 0.2729375596 -0.6247050204 +C -0.6430099105 -0.1201060916 0.2666238507 +O -0.3838324139 -0.5536052019 1.3705726698 +N -1.9116456519 0.0376312651 -0.1912487121 +H 1.7198188177 0.6795393634 0.8223207389 +H 2.2907624188 0.4943463656 -0.8722541000 +H 1.8117799748 -0.9376889425 0.1016595447 +H -2.1447928489 0.2853238369 -1.1375072138 +H -2.6150601587 -0.3219290900 0.4299543247 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0017_xi_-1.4138_qNH_1.005_qOH_2.419.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0017_xi_-1.4138_qNH_1.005_qOH_2.419.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e2adc0e9899ea581b92012a8956115770ef9cb22 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0017_xi_-1.4138_qNH_1.005_qOH_2.419.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=17 xi=-1.41376360 q_nh=1.00504555 q_oh=2.41880915 +C 1.6103694992 0.1208778779 -0.1124824550 +O 0.2883229515 0.2777899244 -0.6345573279 +C -0.6448388598 -0.1146270422 0.2553376984 +O -0.3873133162 -0.5471867010 1.3602138326 +N -1.9145405919 0.0417742195 -0.1990079191 +H 1.7139441676 0.6843889003 0.8176814054 +H 2.2914107862 0.4973913778 -0.8748440130 +H 1.8070415757 -0.9331787416 0.0991344359 +H -2.1554528890 0.2929961841 -1.1424496719 +H -2.6089433233 -0.3202259991 0.4309740145 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0018_xi_-1.4002_qNH_1.005_qOH_2.405.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0018_xi_-1.4002_qNH_1.005_qOH_2.405.xyz new file mode 100644 index 0000000000000000000000000000000000000000..95e734132c33fe3c6f48ea7a47748e2e797c7601 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0018_xi_-1.4002_qNH_1.005_qOH_2.405.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=18 xi=-1.40024752 q_nh=1.00504754 q_oh=2.40529506 +C 1.6104804824 0.1206306161 -0.1115022901 +O 0.2900133436 0.2807453833 -0.6374518599 +C -0.6441957158 -0.1113056747 0.2508872621 +O -0.3882360213 -0.5454775018 1.3556621406 +N -1.9148442256 0.0410821631 -0.2011525662 +H 1.7120726769 0.6826403087 0.8197831800 +H 2.2945802649 0.4962173809 -0.8714341982 +H 1.8035573122 -0.9340653297 0.1002062208 +H -2.1631122993 0.2914727196 -1.1429573000 +H -2.6003158180 -0.3219400655 0.4379594111 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0019_xi_-1.3871_qNH_1.005_qOH_2.392.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0019_xi_-1.3871_qNH_1.005_qOH_2.392.xyz new file mode 100644 index 0000000000000000000000000000000000000000..14a0244a1fde15de3a2ccbcd4e6a8ea7eea393fd --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0019_xi_-1.3871_qNH_1.005_qOH_2.392.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=19 xi=-1.38709058 q_nh=1.00507782 q_oh=2.39216840 +C 1.6105886376 0.1202943486 -0.1105440550 +O 0.2917354691 0.2822087528 -0.6408280544 +C -0.6435030550 -0.1092016881 0.2460970054 +O -0.3891018202 -0.5434727637 1.3513623405 +N -1.9151316440 0.0410471689 -0.2028762534 +H 1.7096216758 0.6818952445 0.8212587451 +H 2.2976196682 0.4947062951 -0.8682656692 +H 1.8007366448 -0.9346915043 0.1023346992 +H -2.1708705432 0.2922508027 -1.1425211009 +H -2.5916950331 -0.3250366566 0.4439823426 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0020_xi_-1.3741_qNH_1.005_qOH_2.379.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0020_xi_-1.3741_qNH_1.005_qOH_2.379.xyz new file mode 100644 index 0000000000000000000000000000000000000000..85ccd17f7f3d2373ecf35212a6fcc5cd071c0f2b --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0020_xi_-1.3741_qNH_1.005_qOH_2.379.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=20 xi=-1.37414103 q_nh=1.00511174 q_oh=2.37925277 +C 1.6106893931 0.1199153626 -0.1095916030 +O 0.2934411257 0.2839183745 -0.6440481601 +C -0.6428259162 -0.1068128695 0.2414802720 +O -0.3899448153 -0.5413184744 1.3471727889 +N -1.9154188821 0.0411452420 -0.2045035279 +H 1.7073496560 0.6810329158 0.8227466659 +H 2.3006188053 0.4931499610 -0.8651152340 +H 1.7977839142 -0.9354133182 0.1042580427 +H -2.1785888585 0.2927239020 -1.1420558457 +H -2.5831044220 -0.3283410958 0.4496566012 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0021_xi_-1.3614_qNH_1.005_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0021_xi_-1.3614_qNH_1.005_qOH_2.367.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ab09fe754e9f318da2c4d3bd748c92c15725829a --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0021_xi_-1.3614_qNH_1.005_qOH_2.367.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=21 xi=-1.36138872 q_nh=1.00514510 q_oh=2.36653382 +C 1.6107821851 0.1195046761 -0.1086348302 +O 0.2951574865 0.2851759893 -0.6473925243 +C -0.6421380484 -0.1046809377 0.2368248117 +O -0.3907514182 -0.5390099085 1.3430996739 +N -1.9156930432 0.0410165893 -0.2061350280 +H 1.7049232401 0.6805344016 0.8240090627 +H 2.3035809180 0.4914226167 -0.8620366428 +H 1.7950137895 -0.9360634526 0.1064834154 +H -2.1863449382 0.2941529970 -1.1411951624 +H -2.5745301712 -0.3320529712 0.4549772240 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0022_xi_-1.3488_qNH_1.005_qOH_2.354.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0022_xi_-1.3488_qNH_1.005_qOH_2.354.xyz new file mode 100644 index 0000000000000000000000000000000000000000..43d9f7869f6580782724097735624b9fe0e2c2e5 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0022_xi_-1.3488_qNH_1.005_qOH_2.354.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=22 xi=-1.34875627 q_nh=1.00517763 q_oh=2.35393390 +C 1.6108899167 0.1192651693 -0.1075937405 +O 0.2969561702 0.2853808627 -0.6511488882 +C -0.6413602676 -0.1042766129 0.2314693765 +O -0.3914763297 -0.5376712138 1.3386260474 +N -1.9159033083 0.0406109486 -0.2078821812 +H 1.7017151904 0.6805081044 0.8252459263 +H 2.3065245771 0.4902912462 -0.8586756499 +H 1.7930858508 -0.9363420674 0.1090326773 +H -2.1942585690 0.2957443197 -1.1401936569 +H -2.5661732305 -0.3335107568 0.4611200893 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0023_xi_-1.3360_qNH_1.005_qOH_2.341.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0023_xi_-1.3360_qNH_1.005_qOH_2.341.xyz new file mode 100644 index 0000000000000000000000000000000000000000..08bc583bae41bdae8c3f5400b6fa9d880139911a --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0023_xi_-1.3360_qNH_1.005_qOH_2.341.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=23 xi=-1.33604246 q_nh=1.00520850 q_oh=2.34125096 +C 1.6109707524 0.1188714612 -0.1066079707 +O 0.2985939884 0.2898351736 -0.6532386824 +C -0.6407705955 -0.0997476256 0.2276964959 +O -0.3922807010 -0.5350981167 1.3345764208 +N -1.9161288086 0.0388691002 -0.2102707369 +H 1.7007075328 0.6778646262 0.8276825068 +H 2.3095712049 0.4891903332 -0.8551382498 +H 1.7888999844 -0.9377208760 0.1087350123 +H -2.2018216698 0.2927474089 -1.1407626607 +H -2.5577416879 -0.3348114850 0.4673278646 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0024_xi_-1.3234_qNH_1.005_qOH_2.329.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0024_xi_-1.3234_qNH_1.005_qOH_2.329.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b0bb894eeff403ce9902a3b2549c51de78443e0f --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0024_xi_-1.3234_qNH_1.005_qOH_2.329.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=24 xi=-1.32344017 q_nh=1.00523885 q_oh=2.32867902 +C 1.6110777094 0.1186765325 -0.1055254077 +O 0.3003762097 0.2920904550 -0.6562180639 +C -0.6400329324 -0.0979875713 0.2227862500 +O -0.3929615048 -0.5337862246 1.3299895097 +N -1.9162832204 0.0369540843 -0.2126812187 +H 1.6983151097 0.6764529617 0.8297252027 +H 2.3126155680 0.4886043963 -0.8513516719 +H 1.7861333196 -0.9384323341 0.1096198829 +H -2.2097482564 0.2914376315 -1.1406403300 +H -2.5494920023 -0.3340099314 0.4742958469 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0025_xi_-1.3109_qNH_1.005_qOH_2.316.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0025_xi_-1.3109_qNH_1.005_qOH_2.316.xyz new file mode 100644 index 0000000000000000000000000000000000000000..99d793b18fcea459a45772ab4b81f5ce4f6b68ab --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0025_xi_-1.3109_qNH_1.005_qOH_2.316.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=25 xi=-1.31085907 q_nh=1.00526844 q_oh=2.31612752 +C 1.6111714330 0.1184204793 -0.1044599109 +O 0.3021514532 0.2947652214 -0.6590420091 +C -0.6393125940 -0.0956650879 0.2180835582 +O -0.3936192204 -0.5317216072 1.3256797103 +N -1.9163860602 0.0330991597 -0.2157741614 +H 1.6962135946 0.6749680643 0.8317216780 +H 2.3157337111 0.4877167099 -0.8475956221 +H 1.7830214146 -0.9392652146 0.1104216300 +H -2.2177951980 0.2912544762 -1.1402191869 +H -2.5411785340 -0.3335722010 0.4811843138 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0026_xi_-1.2982_qNH_1.005_qOH_2.304.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0026_xi_-1.2982_qNH_1.005_qOH_2.304.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7f90a74c9dcb7595ac9e8d026baf0a415de6a233 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0026_xi_-1.2982_qNH_1.005_qOH_2.304.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=26 xi=-1.29824055 q_nh=1.00536867 q_oh=2.30360922 +C 1.6112993275 0.1185114508 -0.1032278858 +O 0.3041680560 0.2930063799 -0.6636604463 +C -0.6383276322 -0.0984092761 0.2113286340 +O -0.3940925515 -0.5315106610 1.3206002108 +N -1.9163786845 0.0272209605 -0.2195496423 +H 1.6914988826 0.6762081267 0.8326955494 +H 2.3188578945 0.4874002620 -0.8435625338 +H 1.7825518358 -0.9388063144 0.1139212602 +H -2.2264827567 0.2964579236 -1.1380545745 +H -2.5330943715 -0.3300788519 0.4895094282 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0027_xi_-1.2859_qNH_1.005_qOH_2.291.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0027_xi_-1.2859_qNH_1.005_qOH_2.291.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f48098931b2af1339307b09927cbc31b579dd45b --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0027_xi_-1.2859_qNH_1.005_qOH_2.291.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=27 xi=-1.28590990 q_nh=1.00533806 q_oh=2.29124796 +C 1.6114094103 0.1183309966 -0.1021035461 +O 0.3061011622 0.2934106349 -0.6674174121 +C -0.6374637286 -0.0983317827 0.2056855564 +O -0.3946394328 -0.5295095575 1.3162140749 +N -1.9163509591 0.0215418625 -0.2232082088 +H 1.6882081967 0.6763959156 0.8338839177 +H 2.3220899624 0.4862207752 -0.8397868868 +H 1.7805862066 -0.9390344006 0.1164297311 +H -2.2352279310 0.3004112004 -1.1358047789 +H -2.5247128868 -0.3294356444 0.4961075526 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0028_xi_-1.2736_qNH_1.005_qOH_2.279.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0028_xi_-1.2736_qNH_1.005_qOH_2.279.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1c4771e8a731c2471763db52190e827bbb459645 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0028_xi_-1.2736_qNH_1.005_qOH_2.279.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=28 xi=-1.27360946 q_nh=1.00536280 q_oh=2.27897226 +C 1.6115312779 0.1180430516 -0.1010159921 +O 0.3080626848 0.2942534790 -0.6710367250 +C -0.6366086647 -0.0975695456 0.2002476686 +O -0.3951979041 -0.5268471316 1.3120228399 +N -1.9163968746 0.0178697123 -0.2260963965 +H 1.6852751235 0.6764377393 0.8350184414 +H 2.3254419033 0.4844925780 -0.8361362491 +H 1.7782461899 -0.9394284204 0.1188873703 +H -2.2442147285 0.3036766242 -1.1333959820 +H -2.5161390074 -0.3309280868 0.5015050246 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0029_xi_-1.2613_qNH_1.005_qOH_2.267.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0029_xi_-1.2613_qNH_1.005_qOH_2.267.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4adb6a2539785b54350140098a6ab2106b440524 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0029_xi_-1.2613_qNH_1.005_qOH_2.267.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=29 xi=-1.26128208 q_nh=1.00542168 q_oh=2.26670376 +C 1.6116609927 0.1177106429 -0.0999391650 +O 0.3100374056 0.2959829512 -0.6743515657 +C -0.6357788399 -0.0958191590 0.1951170210 +O -0.3957544718 -0.5236519630 1.3079572925 +N -1.9164294358 0.0140183818 -0.2290757111 +H 1.6828291143 0.6760524752 0.8363244694 +H 2.3289269136 0.4824420439 -0.8324828407 +H 1.7753859147 -0.9400287408 0.1209195464 +H -2.2534139314 0.3063236554 -1.1309941232 +H -2.5074636619 -0.3330302876 0.5065250764 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0030_xi_-1.2488_qNH_1.006_qOH_2.254.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0030_xi_-1.2488_qNH_1.006_qOH_2.254.xyz new file mode 100644 index 0000000000000000000000000000000000000000..30b8e6b6be83b504ea164ef67cfa660502a6181b --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0030_xi_-1.2488_qNH_1.006_qOH_2.254.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=30 xi=-1.24881935 q_nh=1.00560669 q_oh=2.25442604 +C 1.6118100432 0.1172975135 -0.0988864962 +O 0.3120926491 0.2972990878 -0.6778964504 +C -0.6349382253 -0.0937571058 0.1900076907 +O -0.3963029240 -0.5196187147 1.3041194954 +N -1.9164104728 0.0094015755 -0.2323585119 +H 1.6803530182 0.6762532171 0.8372060689 +H 2.3325876076 0.4796120930 -0.8290143439 +H 1.7724548654 -0.9405549194 0.1236906638 +H -2.2630346783 0.3111650205 -1.1276277219 +H -2.4986118831 -0.3370977674 0.5107596055 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0031_xi_-1.2366_qNH_1.005_qOH_2.242.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0031_xi_-1.2366_qNH_1.005_qOH_2.242.xyz new file mode 100644 index 0000000000000000000000000000000000000000..626323be7596faedb26223a87f63f7c32e8e8857 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0031_xi_-1.2366_qNH_1.005_qOH_2.242.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=31 xi=-1.23664742 q_nh=1.00548607 q_oh=2.24213349 +C 1.6119869180 0.1173108422 -0.0976696060 +O 0.3142635432 0.2982880746 -0.6816695688 +C -0.6339555692 -0.0936035566 0.1839838788 +O -0.3966987447 -0.5180914590 1.2991365213 +N -1.9161671252 0.0018595505 -0.2368211394 +H 1.6769780395 0.6761915142 0.8387210881 +H 2.3363379203 0.4784231750 -0.8246807034 +H 1.7704020393 -0.9406666763 0.1259139054 +H -2.2730921027 0.3143642724 -1.1242832124 +H -2.4900549186 -0.3340757370 0.5173688364 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0032_xi_-1.2244_qNH_1.006_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0032_xi_-1.2244_qNH_1.006_qOH_2.230.xyz new file mode 100644 index 0000000000000000000000000000000000000000..56e338b8c5789a55de7f8ae5ccc848ae42b24ebb --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0032_xi_-1.2244_qNH_1.006_qOH_2.230.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=32 xi=-1.22438306 q_nh=1.00553211 q_oh=2.22991517 +C 1.6159174968 0.1119543810 -0.0915951805 +O 0.3204543296 0.2960735103 -0.6804519470 +C -0.6294577060 -0.0966185268 0.1824079164 +O -0.3940966209 -0.5212826096 1.2981236613 +N -1.9122892564 -0.0066725542 -0.2366506937 +H 1.6779138746 0.6695754320 0.8457497658 +H 2.3443379294 0.4718894391 -0.8149429185 +H 1.7708703744 -0.9465859343 0.1317601516 +H -2.2793708915 0.3171316940 -1.1159074984 +H -2.4779970490 -0.3372220940 0.5261117328 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0033_xi_-1.2006_qNH_1.007_qOH_2.207.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0033_xi_-1.2006_qNH_1.007_qOH_2.207.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5b4f069d087dd263e6f70a8adbb37b26a9596c16 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0033_xi_-1.2006_qNH_1.007_qOH_2.207.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=33 xi=-1.20063622 q_nh=1.00683279 q_oh=2.20746901 +C 1.6116372223 0.1154464699 -0.0951106992 +O 0.3175906449 0.3018870878 -0.6863724382 +C -0.6341996716 -0.0884341683 0.1743342171 +O -0.4033917060 -0.5139251230 1.2912017516 +N -1.9168927590 -0.0030548164 -0.2439463839 +H 1.6733739494 0.6734073883 0.8420569102 +H 2.3412926422 0.4737946598 -0.8178818699 +H 1.7645404727 -0.9433496364 0.1284653039 +H -2.2862971343 0.3240551299 -1.1214317583 +H -2.4676536606 -0.3398269916 0.5286849668 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0034_xi_-1.1774_qNH_1.008_qOH_2.186.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0034_xi_-1.1774_qNH_1.008_qOH_2.186.xyz new file mode 100644 index 0000000000000000000000000000000000000000..64f14bd7c403ebc20921050f42c70bde2136eac4 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0034_xi_-1.1774_qNH_1.008_qOH_2.186.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=34 xi=-1.17741717 q_nh=1.00813745 q_oh=2.18555462 +C 1.6109818116 0.1149900921 -0.0940996371 +O 0.3183615075 0.3023333690 -0.6882115165 +C -0.6351852929 -0.0867168663 0.1699732737 +O -0.4088118744 -0.5127897287 1.2880444278 +N -1.9180598919 -0.0006136576 -0.2454432110 +H 1.6715000177 0.6733041426 0.8429451942 +H 2.3417268090 0.4726075161 -0.8160115033 +H 1.7629403355 -0.9439031214 0.1296808611 +H -2.2893898459 0.3247548099 -1.1231954856 +H -2.4540635762 -0.3439665556 0.5363175968 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0035_xi_-1.1547_qNH_1.009_qOH_2.164.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0035_xi_-1.1547_qNH_1.009_qOH_2.164.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b6f52d69fc17619897479479b0d396d46eac1aa0 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0035_xi_-1.1547_qNH_1.009_qOH_2.164.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=35 xi=-1.15468799 q_nh=1.00944386 q_oh=2.16413185 +C 1.6103344126 0.1146166829 -0.0930687160 +O 0.3191709461 0.3012910370 -0.6905709457 +C -0.6360649010 -0.0867919489 0.1650264967 +O -0.4140684492 -0.5121793848 1.2847565667 +N -1.9192530303 0.0022364663 -0.2466350399 +H 1.6688252696 0.6740512241 0.8434452077 +H 2.3420804815 0.4716610409 -0.8141289706 +H 1.7622006517 -0.9440744880 0.1317488530 +H -2.2925220420 0.3268344601 -1.1242860486 +H -2.4407033390 -0.3476450897 0.5437125966 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0036_xi_-1.1324_qNH_1.011_qOH_2.143.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0036_xi_-1.1324_qNH_1.011_qOH_2.143.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ad0f473cdd39d2abb3bd699bf43c8b3151ce3293 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0036_xi_-1.1324_qNH_1.011_qOH_2.143.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=36 xi=-1.13237739 q_nh=1.01075672 q_oh=2.14313411 +C 1.6096856608 0.1143952055 -0.0919875896 +O 0.3199595602 0.3002538121 -0.6928617142 +C -0.6368829398 -0.0877760239 0.1598236224 +O -0.4191347180 -0.5127379788 1.2810739038 +N -1.9203708413 0.0040614179 -0.2481090028 +H 1.6658622868 0.6744514725 0.8443060338 +H 2.3423361760 0.4716896151 -0.8118828934 +H 1.7618303458 -0.9441690215 0.1332603446 +H -2.2955548123 0.3277150207 -1.1257323325 +H -2.4277307183 -0.3478835197 0.5521096279 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0037_xi_-1.1104_qNH_1.012_qOH_2.123.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0037_xi_-1.1104_qNH_1.012_qOH_2.123.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8aa6554fd16e696c397ab9faa9c6ab8d596259fa --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0037_xi_-1.1104_qNH_1.012_qOH_2.123.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=37 xi=-1.11043541 q_nh=1.01207370 q_oh=2.12250911 +C 1.6090231669 0.1145164852 -0.0907905264 +O 0.3206390885 0.3012101442 -0.6943020702 +C -0.6376639994 -0.0891533445 0.1545406055 +O -0.4239098557 -0.5166651694 1.2761197781 +N -1.9215402481 0.0075009456 -0.2488665373 +H 1.6630120598 0.6725858752 0.8468277457 +H 2.3424480267 0.4741081431 -0.8086278076 +H 1.7614827828 -0.9445366616 0.1319540783 +H -2.2981611991 0.3206319117 -1.1301280258 +H -2.4153298224 -0.3401983295 0.5632727595 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0038_xi_-1.0889_qNH_1.013_qOH_2.102.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0038_xi_-1.0889_qNH_1.013_qOH_2.102.xyz new file mode 100644 index 0000000000000000000000000000000000000000..88ab975dd3bf607a6994d6aa3eebb4daebcb7226 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0038_xi_-1.0889_qNH_1.013_qOH_2.102.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=38 xi=-1.08892317 q_nh=1.01338960 q_oh=2.10231277 +C 1.6083656984 0.1140461374 -0.0898317866 +O 0.3211602412 0.3051447514 -0.6945073373 +C -0.6387183877 -0.0847849368 0.1516221930 +O -0.4288164953 -0.5153454693 1.2732948887 +N -1.9224505840 0.0060477966 -0.2514043973 +H 1.6627986372 0.6700822147 0.8489795248 +H 2.3427393601 0.4737201243 -0.8065332476 +H 1.7584186577 -0.9458934853 0.1303388886 +H -2.3008598502 0.3170927824 -1.1330833921 +H -2.4026372773 -0.3401099153 0.5711246658 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0039_xi_-1.0678_qNH_1.015_qOH_2.082.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0039_xi_-1.0678_qNH_1.015_qOH_2.082.xyz new file mode 100644 index 0000000000000000000000000000000000000000..aee35f878921d66c840741f9cc8fb3058cb2caa8 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0039_xi_-1.0678_qNH_1.015_qOH_2.082.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=39 xi=-1.06777364 q_nh=1.01470696 q_oh=2.08248060 +C 1.6077292155 0.1135528744 -0.0888880709 +O 0.3218494951 0.3052570534 -0.6962182919 +C -0.6396161275 -0.0832519238 0.1476400226 +O -0.4336226356 -0.5132535705 1.2707890524 +N -1.9233870865 0.0050233220 -0.2536475247 +H 1.6610260506 0.6703981384 0.8495211223 +H 2.3430121285 0.4723537992 -0.8049699982 +H 1.7568618450 -0.9463791522 0.1319676918 +H -2.3039757523 0.3202641648 -1.1333440537 +H -2.3898771328 -0.3439647057 0.5771500503 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0040_xi_-1.0470_qNH_1.016_qOH_2.063.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0040_xi_-1.0470_qNH_1.016_qOH_2.063.xyz new file mode 100644 index 0000000000000000000000000000000000000000..baeef0f2a3959d6ed2838fa9c2b3eeddda3876f2 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0040_xi_-1.0470_qNH_1.016_qOH_2.063.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=40 xi=-1.04695696 q_nh=1.01603296 q_oh=2.06298991 +C 1.6070941657 0.1130362495 -0.0879701197 +O 0.3224856978 0.3063882098 -0.6974991776 +C -0.6405424849 -0.0808226320 0.1440573147 +O -0.4382911534 -0.5114508550 1.2681896171 +N -1.9243320662 0.0043720559 -0.2556571322 +H 1.6597101982 0.6698982000 0.8504810282 +H 2.3432930019 0.4713004483 -0.8032530597 +H 1.7548678057 -0.9471303647 0.1326976746 +H -2.3069931156 0.3212183376 -1.1343297951 +H -2.3772920491 -0.3468096494 0.5832836496 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0041_xi_-1.0264_qNH_1.017_qOH_2.044.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0041_xi_-1.0264_qNH_1.017_qOH_2.044.xyz new file mode 100644 index 0000000000000000000000000000000000000000..71af33b63b81fad75b38d0b12014e353748e9c55 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0041_xi_-1.0264_qNH_1.017_qOH_2.044.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=41 xi=-1.02644436 q_nh=1.01736733 q_oh=2.04381169 +C 1.6064681690 0.1124670628 -0.0870803126 +O 0.3231602112 0.3067009853 -0.6991035287 +C -0.6414420088 -0.0785722805 0.1404310308 +O -0.4428610967 -0.5090846677 1.2658120955 +N -1.9252700429 0.0036502210 -0.2576052341 +H 1.6581847300 0.6701069476 0.8509732286 +H 2.3436217801 0.4697570613 -0.8017391595 +H 1.7530373448 -0.9477301339 0.1342698452 +H -2.3101805703 0.3240551088 -1.1344590783 +H -2.3647185164 -0.3513503047 0.5885011131 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0042_xi_-1.0062_qNH_1.019_qOH_2.025.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0042_xi_-1.0062_qNH_1.019_qOH_2.025.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ea5182ced3c2382fd7234c461d470773f3eacf21 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0042_xi_-1.0062_qNH_1.019_qOH_2.025.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=42 xi=-1.00624705 q_nh=1.01871014 q_oh=2.02495720 +C 1.6058435657 0.1120323993 -0.0861504189 +O 0.3238449313 0.3066691574 -0.7008254894 +C -0.6422722186 -0.0773902005 0.1364220445 +O -0.4472246394 -0.5079589585 1.2629526569 +N -1.9262582431 0.0038306941 -0.2591252342 +H 1.6562026233 0.6702091271 0.8516725234 +H 2.3439279974 0.4689193442 -0.7999172711 +H 1.7516764077 -0.9481823430 0.1356307483 +H -2.3133694582 0.3255894903 -1.1349725039 +H -2.3523709661 -0.3537187104 0.5943129444 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0043_xi_-0.9864_qNH_1.020_qOH_2.006.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0043_xi_-0.9864_qNH_1.020_qOH_2.006.xyz new file mode 100644 index 0000000000000000000000000000000000000000..931e3082e65b632ee074c394ab4ecb4c8aced16b --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0043_xi_-0.9864_qNH_1.020_qOH_2.006.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=43 xi=-0.98636646 q_nh=1.02005452 q_oh=2.00642099 +C 1.6052236743 0.1116123486 -0.0852283354 +O 0.3244985145 0.3073067504 -0.7022653540 +C -0.6430988336 -0.0758763724 0.1325791786 +O -0.4514422863 -0.5072363391 1.2599489788 +N -1.9272777405 0.0047614544 -0.2602673002 +H 1.6544411684 0.6697093239 0.8527185721 +H 2.3442511909 0.4684035866 -0.7979325447 +H 1.7501073862 -0.9487915963 0.1363030497 +H -2.3165062848 0.3252020131 -1.1361208628 +H -2.3401967891 -0.3550911690 0.6002646179 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0044_xi_-0.9668_qNH_1.021_qOH_1.988.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0044_xi_-0.9668_qNH_1.021_qOH_1.988.xyz new file mode 100644 index 0000000000000000000000000000000000000000..442e3a4cbeddb01c4ac92762536f0af84777be01 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0044_xi_-0.9668_qNH_1.021_qOH_1.988.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=44 xi=-0.96681770 q_nh=1.02140052 q_oh=1.98821822 +C 1.6046109692 0.1111616177 -0.0843293386 +O 0.3251419606 0.3080835070 -0.7036289170 +C -0.6439194179 -0.0741416949 0.1288680352 +O -0.4555464465 -0.5063413763 1.2570347698 +N -1.9283078261 0.0061144991 -0.2611665223 +H 1.6528003846 0.6691334819 0.8537620746 +H 2.3445954756 0.4677998212 -0.7959809218 +H 1.7484205904 -0.9494564558 0.1369123896 +H -2.3196643699 0.3245077175 -1.1372819235 +H -2.3281313199 -0.3568611174 0.6058103540 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0045_xi_-0.9476_qNH_1.023_qOH_1.970.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0045_xi_-0.9476_qNH_1.023_qOH_1.970.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1dca084840a65602a9680665fef034fd532fd075 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0045_xi_-0.9476_qNH_1.023_qOH_1.970.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=45 xi=-0.94761306 q_nh=1.02274834 q_oh=1.97036139 +C 1.6040049113 0.1107200631 -0.0834365674 +O 0.3257948478 0.3084572929 -0.7051243478 +C -0.6447161315 -0.0726130618 0.1251317640 +O -0.4595454514 -0.5051586828 1.2542651564 +N -1.9292435080 0.0060121087 -0.2625617831 +H 1.6510423464 0.6689409658 0.8545824366 +H 2.3449456060 0.4670219507 -0.7941242120 +H 1.7468551039 -0.9500062591 0.1379456599 +H -2.3229337019 0.3253815668 -1.1377409525 +H -2.3162040226 -0.3587559443 0.6110628458 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0046_xi_-0.9288_qNH_1.024_qOH_1.953.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0046_xi_-0.9288_qNH_1.024_qOH_1.953.xyz new file mode 100644 index 0000000000000000000000000000000000000000..136fa86c8450edc25084efb73f36864e92152c52 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0046_xi_-0.9288_qNH_1.024_qOH_1.953.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=46 xi=-0.92876141 q_nh=1.02409776 q_oh=1.95285917 +C 1.6034019770 0.1103259105 -0.0825381304 +O 0.3264157929 0.3092056583 -0.7064255693 +C -0.6454955774 -0.0712017319 0.1214213172 +O -0.4633925152 -0.5047022183 1.2512597298 +N -1.9302240407 0.0070137921 -0.2634578960 +H 1.6493208067 0.6682673799 0.8557202220 +H 2.3452650326 0.4667076382 -0.7920846370 +H 1.7453142767 -0.9506311411 0.1383805902 +H -2.3260944464 0.3243316166 -1.1388672105 +H -2.3045113063 -0.3593169043 0.6165915840 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0047_xi_-0.9103_qNH_1.025_qOH_1.936.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0047_xi_-0.9103_qNH_1.025_qOH_1.936.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dc623e1e667175df75b720a0b711449033f369d9 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0047_xi_-0.9103_qNH_1.025_qOH_1.936.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=47 xi=-0.91027030 q_nh=1.02544801 q_oh=1.93571831 +C 1.6028066726 0.1098676920 -0.0816735638 +O 0.3270459696 0.3094026885 -0.7079059261 +C -0.6462676661 -0.0697755919 0.1177897620 +O -0.4671712557 -0.5033894586 1.2486396113 +N -1.9311576484 0.0074830696 -0.2644976776 +H 1.6475793786 0.6682094450 0.8564200116 +H 2.3455940142 0.4658398994 -0.7903192637 +H 1.7438032838 -0.9511568766 0.1395473894 +H -2.3293541777 0.3252312171 -1.1391642998 +H -2.2928785710 -0.3617120844 0.6211639566 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0048_xi_-0.8921_qNH_1.027_qOH_1.919.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0048_xi_-0.8921_qNH_1.027_qOH_1.919.xyz new file mode 100644 index 0000000000000000000000000000000000000000..84bdaf528c2f3a681f03a7eb27e2ff4658773437 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0048_xi_-0.8921_qNH_1.027_qOH_1.919.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=48 xi=-0.89214433 q_nh=1.02679846 q_oh=1.91894280 +C 1.6061731338 0.1052386391 -0.0763071974 +O 0.3316785397 0.3059777620 -0.7047775279 +C -0.6431206935 -0.0721373873 0.1185921829 +O -0.4670660487 -0.5063887055 1.2502508428 +N -1.9280597728 0.0034190334 -0.2616110774 +H 1.6499235485 0.6635552300 0.8618676693 +H 2.3499570248 0.4609626492 -0.7838921750 +H 1.7460274427 -0.9559825293 0.1447365321 +H -2.3284438555 0.3216243556 -1.1355830114 +H -2.2776864181 -0.3660736716 0.6303258230 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0049_xi_-0.8619_qNH_1.033_qOH_1.895.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0049_xi_-0.8619_qNH_1.033_qOH_1.895.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7dc4c2e4d6a68ad51e644dfdf543e9fe379fa3d2 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0049_xi_-0.8619_qNH_1.033_qOH_1.895.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=49 xi=-0.86189463 q_nh=1.03269275 q_oh=1.89458738 +C 1.6017167605 0.1089930094 -0.0799310731 +O 0.3281884883 0.3080581446 -0.7109460168 +C -0.6490732515 -0.0689990455 0.1088881087 +O -0.4785394572 -0.5022999799 1.2432225225 +N -1.9342542445 0.0105633840 -0.2668382032 +H 1.6439464445 0.6685800014 0.8575423814 +H 2.3461882400 0.4646216521 -0.7869614521 +H 1.7424298740 -0.9518530097 0.1422921512 +H -2.3329201455 0.3284568130 -1.1423108426 +H -2.2676827085 -0.3661209694 0.6350424239 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0050_xi_-0.8323_qNH_1.039_qOH_1.871.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0050_xi_-0.8323_qNH_1.039_qOH_1.871.xyz new file mode 100644 index 0000000000000000000000000000000000000000..36e5716becd5c6a32ebe8028fe4fdd09a9ab1e6d --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0050_xi_-0.8323_qNH_1.039_qOH_1.871.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=50 xi=-0.83227094 q_nh=1.03863651 q_oh=1.87090746 +C 1.6011848806 0.1088148045 -0.0791963725 +O 0.3284698902 0.3078973489 -0.7118935822 +C -0.6511592529 -0.0688762512 0.1041612188 +O -0.4858288733 -0.5031871386 1.2403473315 +N -1.9364150342 0.0129898782 -0.2679357284 +H 1.6425922284 0.6681612511 0.8584434386 +H 2.3462131500 0.4651257923 -0.7854179691 +H 1.7422799433 -0.9520904639 0.1424275048 +H -2.3330886807 0.3278934666 -1.1459960947 +H -2.2542482515 -0.3667286878 0.6450602531 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0051_xi_-0.8033_qNH_1.045_qOH_1.848.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0051_xi_-0.8033_qNH_1.045_qOH_1.848.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f7ffcefb15934002dfce651c7a5b24ea0b2cbc1e --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0051_xi_-0.8033_qNH_1.045_qOH_1.848.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=51 xi=-0.80327171 q_nh=1.04463053 q_oh=1.84790225 +C 1.6006513999 0.1083994025 -0.0785544279 +O 0.3286432316 0.3084661693 -0.7124028496 +C -0.6533618551 -0.0668245237 0.1004133307 +O -0.4930334893 -0.5020286028 1.2384417629 +N -1.9385074240 0.0148887000 -0.2691801954 +H 1.6421873248 0.6678043265 0.8590311547 +H 2.3462260181 0.4645410877 -0.7844066322 +H 1.7412930056 -0.9526370752 0.1426545425 +H -2.3331669429 0.3283090510 -1.1492835857 +H -2.2409312687 -0.3709185354 0.6532869000 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0052_xi_-0.7748_qNH_1.051_qOH_1.826.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0052_xi_-0.7748_qNH_1.051_qOH_1.826.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c9b60a31e197474775103be40bc183323056127c --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0052_xi_-0.7748_qNH_1.051_qOH_1.826.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=52 xi=-0.77483784 q_nh=1.05067426 q_oh=1.82551209 +C 1.6001079916 0.1079826593 -0.0779219761 +O 0.3287174750 0.3094778962 -0.7125909306 +C -0.6556252891 -0.0640020079 0.0971831208 +O -0.5000712695 -0.5004261671 1.2368743754 +N -1.9403817003 0.0132088344 -0.2717749814 +H 1.6421680544 0.6674017928 0.8596184405 +H 2.3461600625 0.4637467391 -0.7835817745 +H 1.7400405095 -0.9532485878 0.1427259817 +H -2.3331707373 0.3302428876 -1.1520286441 +H -2.2279450966 -0.3743840468 0.6614963882 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0053_xi_-0.7469_qNH_1.057_qOH_1.804.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0053_xi_-0.7469_qNH_1.057_qOH_1.804.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6dc949e617012230a589f8366ba88f8c8684d791 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0053_xi_-0.7469_qNH_1.057_qOH_1.804.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=53 xi=-0.74693595 q_nh=1.05677125 q_oh=1.80370719 +C 1.5995604058 0.1077417093 -0.0772300118 +O 0.3287623068 0.3096796153 -0.7129708713 +C -0.6578264174 -0.0628027804 0.0934980389 +O -0.5068379913 -0.5006251761 1.2347361451 +N -1.9423186949 0.0133768652 -0.2736137881 +H 1.6414695593 0.6671918611 0.8602854118 +H 2.3459634391 0.4636794917 -0.7825520406 +H 1.7396158031 -0.9535850597 0.1428028370 +H -2.3330179884 0.3310198304 -1.1551882183 +H -2.2153704221 -0.3756763567 0.6702324974 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0054_xi_-0.7195_qNH_1.063_qOH_1.782.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0054_xi_-0.7195_qNH_1.063_qOH_1.782.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0e8ea7cfd39bfc0a884282db43d4ca82d8c6f361 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0054_xi_-0.7195_qNH_1.063_qOH_1.782.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=54 xi=-0.71953069 q_nh=1.06292225 q_oh=1.78245294 +C 1.5990083802 0.1073752235 -0.0766022683 +O 0.3287251529 0.3102453172 -0.7130977053 +C -0.6601157410 -0.0602508081 0.0905134528 +O -0.5135275312 -0.4988504821 1.2334973996 +N -1.9440115975 0.0097269977 -0.2769100943 +H 1.6414248515 0.6673780260 0.8605473564 +H 2.3457610555 0.4625827315 -0.7820435037 +H 1.7385750678 -0.9540098721 0.1433823584 +H -2.3329175409 0.3349472775 -1.1571271773 +H -2.2029220972 -0.3791444111 0.6778401817 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0055_xi_-0.6926_qNH_1.069_qOH_1.762.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0055_xi_-0.6926_qNH_1.069_qOH_1.762.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92012da21da2487bb23807da239b6076ad1ea7a7 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0055_xi_-0.6926_qNH_1.069_qOH_1.762.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=55 xi=-0.69261438 q_nh=1.06912692 q_oh=1.76174130 +C 1.5984548205 0.1071652864 -0.0759300399 +O 0.3286771532 0.3095790699 -0.7135922733 +C -0.6623173036 -0.0599199164 0.0868268761 +O -0.5199485484 -0.4989151557 1.2316622534 +N -1.9458755203 0.0094402146 -0.2788660845 +H 1.6405089350 0.6678731555 0.8608010412 +H 2.3454036560 0.4623524473 -0.7812943288 +H 1.7385697377 -0.9541069918 0.1441722935 +H -2.3326345519 0.3374870912 -1.1595985710 +H -2.1908383783 -0.3809552010 0.6858188332 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0056_xi_-0.6661_qNH_1.075_qOH_1.742.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0056_xi_-0.6661_qNH_1.075_qOH_1.742.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c7654831e520d294ca2ccc87ec46d30f9ee8897e --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0056_xi_-0.6661_qNH_1.075_qOH_1.742.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=56 xi=-0.66614340 q_nh=1.07538795 q_oh=1.74153135 +C 1.5978933572 0.1067917753 -0.0753454021 +O 0.3284439822 0.3114780778 -0.7129440983 +C -0.6646565141 -0.0572930064 0.0842161230 +O -0.5262257053 -0.4987034235 1.2300777151 +N -1.9478800680 0.0123723382 -0.2795342483 +H 1.6409300859 0.6664845092 0.8619348566 +H 2.3449855147 0.4622980258 -0.7805180570 +H 1.7373763673 -0.9549281423 0.1429130388 +H -2.3318906207 0.3345482662 -1.1642488045 +H -2.1789763991 -0.3830484204 0.6934488766 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0057_xi_-0.6401_qNH_1.082_qOH_1.722.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0057_xi_-0.6401_qNH_1.082_qOH_1.722.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6452cbaaa5dd6cf29900ab536a47b43e8f2916a4 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0057_xi_-0.6401_qNH_1.082_qOH_1.722.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=57 xi=-0.64011913 q_nh=1.08170489 q_oh=1.72182403 +C 1.5973322403 0.1064877429 -0.0747418996 +O 0.3282362306 0.3115346153 -0.7129289599 +C -0.6669388023 -0.0563011852 0.0811083124 +O -0.5323406932 -0.4984334444 1.2286194349 +N -1.9498305560 0.0145526597 -0.2804867492 +H 1.6406000131 0.6664574198 0.8623491534 +H 2.3444890957 0.4620186400 -0.7799537958 +H 1.7370160710 -0.9552722573 0.1431135195 +H -2.3312492948 0.3349200503 -1.1675981320 +H -2.1673143045 -0.3859642410 0.7005191163 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0058_xi_-0.6145_qNH_1.088_qOH_1.703.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0058_xi_-0.6145_qNH_1.088_qOH_1.703.xyz new file mode 100644 index 0000000000000000000000000000000000000000..97f4704a2d21e04778a5c43b50d741d4795c8c3f --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0058_xi_-0.6145_qNH_1.088_qOH_1.703.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=58 xi=-0.61450817 q_nh=1.08807921 q_oh=1.70258738 +C 1.5967634934 0.1062398658 -0.0741302309 +O 0.3279651020 0.3115805980 -0.7128100103 +C -0.6692385866 -0.0554818684 0.0780869845 +O -0.5382923766 -0.4983418125 1.2272113136 +N -1.9516091054 0.0140137727 -0.2824907693 +H 1.6402757814 0.6664413476 0.8627979854 +H 2.3439141072 0.4619204199 -0.7793932711 +H 1.7367611324 -0.9555635133 0.1432327522 +H -2.3305629776 0.3365133081 -1.1705087190 +H -2.1559765701 -0.3873221180 0.7080039647 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0059_xi_-0.5893_qNH_1.095_qOH_1.684.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0059_xi_-0.5893_qNH_1.095_qOH_1.684.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a6e5b7a7eab4847b6edebedfd5bb0bb3a6b607cd --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0059_xi_-0.5893_qNH_1.095_qOH_1.684.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=59 xi=-0.58930429 q_nh=1.09451069 q_oh=1.68381498 +C 1.5961945519 0.1059408402 -0.0735463154 +O 0.3276647687 0.3110667934 -0.7128181179 +C -0.6715642389 -0.0546136739 0.0752253937 +O -0.5441501102 -0.4972270829 1.2263117012 +N -1.9532996750 0.0123640535 -0.2849278254 +H 1.6400026554 0.6671355168 0.8627606430 +H 2.3433066319 0.4612201740 -0.7791719724 +H 1.7365254638 -0.9557334344 0.1441527969 +H -2.3299187676 0.3403815404 -1.1725426807 +H -2.1447612799 -0.3905347271 0.7145563772 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0060_xi_-0.5645_qNH_1.101_qOH_1.665.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0060_xi_-0.5645_qNH_1.101_qOH_1.665.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c8f31c444d2c0c3c1d4eeaccdf324c45424eeb13 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0060_xi_-0.5645_qNH_1.101_qOH_1.665.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=60 xi=-0.56448739 q_nh=1.10100147 q_oh=1.66548886 +C 1.5956215703 0.1057249056 -0.0729470770 +O 0.3272971957 0.3107415171 -0.7126456383 +C -0.6738907022 -0.0542401406 0.0723121529 +O -0.5497865869 -0.4974994287 1.2249808011 +N -1.9550805015 0.0126473966 -0.2866128941 +H 1.6396162507 0.6673151708 0.8631007500 +H 2.3425890981 0.4612003640 -0.7787461995 +H 1.7365688082 -0.9559190803 0.1444211668 +H -2.3290528572 0.3418857903 -1.1755213398 +H -2.1338822752 -0.3918564947 0.7216582778 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0061_xi_-0.5400_qNH_1.108_qOH_1.648.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0061_xi_-0.5400_qNH_1.108_qOH_1.648.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a95edf9884c51b1dc68ebe915482ba5c1a69ce95 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0061_xi_-0.5400_qNH_1.108_qOH_1.648.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=61 xi=-0.54004207 q_nh=1.10755136 q_oh=1.64759344 +C 1.5950451925 0.1054829023 -0.0723675474 +O 0.3268771947 0.3103729903 -0.7123955736 +C -0.6762587135 -0.0535552915 0.0696560244 +O -0.5552980476 -0.4974687611 1.2238752321 +N -1.9568422239 0.0130134434 -0.2882738811 +H 1.6393924267 0.6676908557 0.8632794480 +H 2.3418241819 0.4608888838 -0.7785199813 +H 1.7365442920 -0.9560913188 0.1449015523 +H -2.3281176479 0.3437421737 -1.1783874130 +H -2.1231666549 -0.3940758776 0.7282321397 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0062_xi_-0.5160_qNH_1.114_qOH_1.630.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0062_xi_-0.5160_qNH_1.114_qOH_1.630.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1723e7b4134c0d9fbf97f76a7616cb66c8a6966b --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0062_xi_-0.5160_qNH_1.114_qOH_1.630.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=62 xi=-0.51595448 q_nh=1.11416111 q_oh=1.63011558 +C 1.5944590949 0.1052042022 -0.0718128287 +O 0.3263275335 0.3115536053 -0.7114180026 +C -0.6787092304 -0.0517390498 0.0675946805 +O -0.5606347713 -0.4982718122 1.2225696281 +N -1.9587236291 0.0160886227 -0.2888840837 +H 1.6398306379 0.6667663211 0.8641594760 +H 2.3409865440 0.4610568433 -0.7781248724 +H 1.7360097316 -0.9566735441 0.1438511522 +H -2.3268165237 0.3412037384 -1.1830080825 +H -2.1127293874 -0.3951889268 0.7350729332 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0063_xi_-0.4922_qNH_1.121_qOH_1.613.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0063_xi_-0.4922_qNH_1.121_qOH_1.613.xyz new file mode 100644 index 0000000000000000000000000000000000000000..92b64bbf86765eb837fd7d2ab55f7f1e3539d4db --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0063_xi_-0.4922_qNH_1.121_qOH_1.613.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=63 xi=-0.49220763 q_nh=1.12083202 q_oh=1.61303964 +C 1.5938726536 0.1049588748 -0.0712496793 +O 0.3258060070 0.3109462140 -0.7110684713 +C -0.6811313800 -0.0510065887 0.0652342520 +O -0.5658882256 -0.4981728793 1.2217153432 +N -1.9604356901 0.0163819355 -0.2905938045 +H 1.6397183795 0.6674714887 0.8641152386 +H 2.3400996294 0.4605358190 -0.7781364101 +H 1.7360637959 -0.9567797874 0.1445947697 +H -2.3257013616 0.3436291219 -1.1857280234 +H -2.1024038081 -0.3979641986 0.7411167851 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0064_xi_-0.4688_qNH_1.128_qOH_1.596.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0064_xi_-0.4688_qNH_1.128_qOH_1.596.xyz new file mode 100644 index 0000000000000000000000000000000000000000..07ada3e4f291cd7b21121e821e38442a4767b73f --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0064_xi_-0.4688_qNH_1.128_qOH_1.596.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=64 xi=-0.46878988 q_nh=1.12756474 q_oh=1.59635462 +C 1.5973104741 0.1008232017 -0.0664529622 +O 0.3292674230 0.3069628949 -0.7062317061 +C -0.6795670578 -0.0539496169 0.0672260820 +O -0.5670354399 -0.5024008607 1.2249394803 +N -1.9580905892 0.0129937660 -0.2881804296 +H 1.6438083667 0.6637787340 0.8685998828 +H 2.3432042837 0.4564225408 -0.7737984070 +H 1.7400371165 -0.9609148403 0.1489576290 +H -2.3203065976 0.3406541456 -1.1850311911 +H -2.0883826443 -0.4031420373 0.7516547567 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0065_xi_-0.4340_qNH_1.139_qOH_1.573.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0065_xi_-0.4340_qNH_1.139_qOH_1.573.xyz new file mode 100644 index 0000000000000000000000000000000000000000..41cc0823e6f13171dcbfb337fd3556a630308980 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0065_xi_-0.4340_qNH_1.139_qOH_1.573.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=65 xi=-0.43404714 q_nh=1.13911800 q_oh=1.57316513 +C 1.5932354762 0.1044595125 -0.0701455738 +O 0.3260905538 0.3110399880 -0.7113638576 +C -0.6858994817 -0.0476053603 0.0583431704 +O -0.5793954297 -0.4976024007 1.2188771583 +N -1.9636110397 0.0161179085 -0.2954350090 +H 1.6394102364 0.6681659778 0.8644446441 +H 2.3400428985 0.4592096554 -0.7771398518 +H 1.7353486928 -0.9571821662 0.1460064309 +H -2.3249241068 0.3473157351 -1.1905508550 +H -2.0802978000 -0.4039188501 0.7569637434 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0066_xi_-0.3998_qNH_1.151_qOH_1.551.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0066_xi_-0.3998_qNH_1.151_qOH_1.551.xyz new file mode 100644 index 0000000000000000000000000000000000000000..62737bd73eb08b6d654eed8a10e8a932f4663c21 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0066_xi_-0.3998_qNH_1.151_qOH_1.551.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=66 xi=-0.39979944 q_nh=1.15086014 q_oh=1.55065958 +C 1.5931570440 0.1042616931 -0.0696785234 +O 0.3267832466 0.3114794859 -0.7120022997 +C -0.6882574422 -0.0457171974 0.0537157704 +O -0.5873980356 -0.4979545336 1.2167296403 +N -1.9652771561 0.0193262345 -0.2970884473 +H 1.6389971856 0.6680459997 0.8648551617 +H 2.3407063105 0.4588231307 -0.7761697882 +H 1.7349266242 -0.9574166349 0.1463824439 +H -2.3250848465 0.3467126803 -1.1934132766 +H -2.0685529305 -0.4075608585 0.7666693188 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0067_xi_-0.3660_qNH_1.163_qOH_1.529.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0067_xi_-0.3660_qNH_1.163_qOH_1.529.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4cef205a399cf404642a1093a3e908f81ae9614a --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0067_xi_-0.3660_qNH_1.163_qOH_1.529.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=67 xi=-0.36600620 q_nh=1.16279807 q_oh=1.52880428 +C 1.5930398000 0.1041657025 -0.0691963749 +O 0.3272690231 0.3132470404 -0.7118789178 +C -0.6907140304 -0.0435512355 0.0495086391 +O -0.5950714504 -0.4997870376 1.2142452423 +N -1.9666520915 0.0184391586 -0.3004667458 +H 1.6389004854 0.6664577371 0.8662091940 +H 2.3411585842 0.4596328642 -0.7748152825 +H 1.7344024399 -0.9579395878 0.1448870962 +H -2.3249185304 0.3449599752 -1.1969290219 +H -2.0574142300 -0.4056246172 0.7784361713 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0068_xi_-0.3326_qNH_1.175_qOH_1.508.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0068_xi_-0.3326_qNH_1.175_qOH_1.508.xyz new file mode 100644 index 0000000000000000000000000000000000000000..de0a0b024265dc769b6311f592421e7e6ac35dd2 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0068_xi_-0.3326_qNH_1.175_qOH_1.508.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=68 xi=-0.33262769 q_nh=1.17493400 q_oh=1.50756169 +C 1.5929032655 0.1039349768 -0.0687684821 +O 0.3277410320 0.3124839104 -0.7125802494 +C -0.6932257163 -0.0419603305 0.0453429215 +O -0.6026396356 -0.4988279811 1.2130729685 +N -1.9681689852 0.0207380958 -0.3027327273 +H 1.6384572360 0.6675006046 0.8658592918 +H 2.3415496799 0.4585194248 -0.7744582745 +H 1.7342653430 -0.9579256917 0.1463877964 +H -2.3248007277 0.3474879285 -1.1989682975 +H -2.0460814916 -0.4119509376 0.7868450527 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0069_xi_-0.2996_qNH_1.187_qOH_1.487.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0069_xi_-0.2996_qNH_1.187_qOH_1.487.xyz new file mode 100644 index 0000000000000000000000000000000000000000..93c45bdd3d3e5349517a8e9f94379ad1da379007 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0069_xi_-0.2996_qNH_1.187_qOH_1.487.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=69 xi=-0.29962137 q_nh=1.18728105 q_oh=1.48690242 +C 1.5927356607 0.1037350225 -0.0683550378 +O 0.3280251588 0.3129640535 -0.7125814081 +C -0.6958377298 -0.0399446621 0.0416174960 +O -0.6099117465 -0.4991261122 1.2116244735 +N -1.9696824091 0.0238989755 -0.3047926243 +H 1.6384190054 0.6672793389 0.8662533343 +H 2.3417807413 0.4582136828 -0.7738610955 +H 1.7339066840 -0.9582188830 0.1463296324 +H -2.3242772209 0.3467945508 -1.2024387052 +H -2.0351581439 -0.4155959668 0.7962039346 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0070_xi_-0.2669_qNH_1.200_qOH_1.467.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0070_xi_-0.2669_qNH_1.200_qOH_1.467.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d4423365f12d0889587eed20b7c8b9d4599be914 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0070_xi_-0.2669_qNH_1.200_qOH_1.467.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=70 xi=-0.26694173 q_nh=1.19985119 q_oh=1.46679292 +C 1.5925241995 0.1034154159 -0.0680080784 +O 0.3280868897 0.3152479506 -0.7116571687 +C -0.6986441402 -0.0359066401 0.0389650250 +O -0.6170037656 -0.4985403158 1.2107483496 +N -1.9710190821 0.0248056035 -0.3078666272 +H 1.6394632613 0.6659322194 0.8671309211 +H 2.3419133917 0.4578435156 -0.7733609798 +H 1.7325939638 -0.9590106113 0.1449188741 +H -2.3234143608 0.3450115424 -1.2065556003 +H -2.0245003572 -0.4187986802 0.8056852846 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0071_xi_-0.2345_qNH_1.213_qOH_1.447.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0071_xi_-0.2345_qNH_1.213_qOH_1.447.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2e883e9a334f10cdacc1f518edf1677101966321 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0071_xi_-0.2345_qNH_1.213_qOH_1.447.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=71 xi=-0.23448714 q_nh=1.21275392 q_oh=1.44724107 +C 1.5922964191 0.1029671706 -0.0677191085 +O 0.3281821202 0.3140991105 -0.7119590823 +C -0.7014508707 -0.0335448898 0.0358667700 +O -0.6240397326 -0.4946426210 1.2113607688 +N -1.9725696002 0.0294051862 -0.3096181486 +H 1.6397486111 0.6678109468 0.8659644119 +H 2.3419900551 0.4555211423 -0.7738749378 +H 1.7320330222 -0.9590657037 0.1472478110 +H -2.3226892993 0.3486658718 -1.2087768452 +H -2.0135007249 -0.4312162136 0.8115083607 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0072_xi_-0.2024_qNH_1.226_qOH_1.428.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0072_xi_-0.2024_qNH_1.226_qOH_1.428.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6d8ceee9bc198206a1f552ac7e17be0265496946 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0072_xi_-0.2024_qNH_1.226_qOH_1.428.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=72 xi=-0.20242933 q_nh=1.22579296 q_oh=1.42822228 +C 1.5920388022 0.1034911292 -0.0671066375 +O 0.3281444499 0.3126250346 -0.7121356096 +C -0.7039876131 -0.0382941223 0.0302698366 +O -0.6302617616 -0.5023842591 1.2076374566 +N -1.9731771102 0.0176683638 -0.3178796820 +H 1.6373188994 0.6666135054 0.8676976430 +H 2.3415010108 0.4597829598 -0.7718145882 +H 1.7347153706 -0.9586389812 0.1452946546 +H -2.3217948574 0.3539608786 -1.2106161376 +H -2.0044971905 -0.4148245089 0.8286530641 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0073_xi_-0.1706_qNH_1.239_qOH_1.410.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0073_xi_-0.1706_qNH_1.239_qOH_1.410.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1f47d1fbfb480e69caecd48b373851dac2194bea --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0073_xi_-0.1706_qNH_1.239_qOH_1.410.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=73 xi=-0.17063967 q_nh=1.23892497 q_oh=1.40956464 +C 1.5917643902 0.1031500554 -0.0668435703 +O 0.3279800988 0.3118542237 -0.7119293676 +C -0.7069125069 -0.0368600628 0.0272797709 +O -0.6367755652 -0.5002901148 1.2079236720 +N -1.9748273788 0.0255918873 -0.3186116304 +H 1.6375443247 0.6674764074 0.8671819199 +H 2.3412532447 0.4586517673 -0.7721091101 +H 1.7345142662 -0.9587841990 0.1463452544 +H -2.3204090395 0.3538169057 -1.2146978787 +H -1.9941318342 -0.4246068702 0.8354609401 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0074_xi_-0.1389_qNH_1.252_qOH_1.391.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0074_xi_-0.1389_qNH_1.252_qOH_1.391.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a5f3ab5d7c94595c53be2770b98a3b065a2a0cb5 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0074_xi_-0.1389_qNH_1.252_qOH_1.391.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=74 xi=-0.13894536 q_nh=1.25243955 q_oh=1.39138491 +C 1.5914540371 0.1028937242 -0.0665856244 +O 0.3276453105 0.3120775950 -0.7111653576 +C -0.7099624512 -0.0346552069 0.0248076198 +O -0.6430457366 -0.4989283571 1.2081056648 +N -1.9760490124 0.0263577183 -0.3222841172 +H 1.6381459742 0.6675422812 0.8671748099 +H 2.3408762303 0.4580090479 -0.7723058443 +H 1.7340428246 -0.9590724652 0.1464184116 +H -2.3189210033 0.3556955478 -1.2182216036 +H -1.9841861732 -0.4299198853 0.8440560409 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0075_xi_-0.1075_qNH_1.266_qOH_1.374.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0075_xi_-0.1075_qNH_1.266_qOH_1.374.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fbf0562d2c00456119d57cb7ea150d26c497a52c --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0075_xi_-0.1075_qNH_1.266_qOH_1.374.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=75 xi=-0.10753556 q_nh=1.26620179 q_oh=1.37373735 +C 1.5911074330 0.1027311860 -0.0663127406 +O 0.3272273087 0.3111669823 -0.7106654843 +C -0.7130259346 -0.0341555752 0.0219119027 +O -0.6490123755 -0.4987573955 1.2080151502 +N -1.9774207524 0.0302635277 -0.3248797557 +H 1.6380979715 0.6681023465 0.8669674153 +H 2.3403160386 0.4577734996 -0.7724780679 +H 1.7343340912 -0.9590784849 0.1469036580 +H -2.3171429733 0.3569687302 -1.2221961772 +H -1.9744808071 -0.4350148170 0.8527340994 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0076_xi_-0.0763_qNH_1.280_qOH_1.356.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0076_xi_-0.0763_qNH_1.280_qOH_1.356.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cb690c8e6811b8100b7c50749286d59179242191 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0076_xi_-0.0763_qNH_1.280_qOH_1.356.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=76 xi=-0.07625122 q_nh=1.28024035 q_oh=1.35649156 +C 1.5907201540 0.1026201261 -0.0660430301 +O 0.3266523983 0.3108960326 -0.7097441094 +C -0.7161909340 -0.0334634108 0.0193113364 +O -0.6547575598 -0.4991740616 1.2078845199 +N -1.9785579808 0.0304428890 -0.3290786622 +H 1.6382620833 0.6680755161 0.8671310984 +H 2.3396118948 0.4579868766 -0.7725641576 +H 1.7345199452 -0.9591997147 0.1465987576 +H -2.3151529269 0.3590484219 -1.2261024466 +H -1.9651070742 -0.4372326753 0.8626066934 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0077_xi_-0.0451_qNH_1.295_qOH_1.340.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0077_xi_-0.0451_qNH_1.295_qOH_1.340.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0d6b05960dbdbe86e6ace4d45576674680d7b679 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0077_xi_-0.0451_qNH_1.295_qOH_1.340.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=77 xi=-0.04507894 q_nh=1.29456088 q_oh=1.33963983 +C 1.5903000069 0.1024744413 -0.0658041598 +O 0.3259670009 0.3104318171 -0.7087442349 +C -0.7194453122 -0.0327554027 0.0169246518 +O -0.6603458961 -0.4990506667 1.2081460225 +N -1.9797515592 0.0320905608 -0.3328601481 +H 1.6385318405 0.6683295461 0.8670657354 +H 2.3387986575 0.4579126013 -0.7728893776 +H 1.7346672695 -0.9592945373 0.1465704214 +H -2.3129235191 0.3610020941 -1.2302755109 +H -1.9557984886 -0.4411404541 0.8718666002 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0078_xi_-0.0140_qNH_1.309_qOH_1.323.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0078_xi_-0.0140_qNH_1.309_qOH_1.323.xyz new file mode 100644 index 0000000000000000000000000000000000000000..695763e961e84e38507ab285128d97e0bdd451db --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0078_xi_-0.0140_qNH_1.309_qOH_1.323.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=78 xi=-0.01400231 q_nh=1.30917169 q_oh=1.32317400 +C 1.5898441020 0.1023771075 -0.0655658502 +O 0.3251615400 0.3098850917 -0.7076110954 +C -0.7227677052 -0.0325227745 0.0145674380 +O -0.6657268351 -0.4994494094 1.2083899501 +N -1.9808508309 0.0325622532 -0.3372649315 +H 1.6387175632 0.6684973611 0.8670834732 +H 2.3378326403 0.4581548549 -0.7732037947 +H 1.7350047811 -0.9593518416 0.1463315422 +H -2.3104819571 0.3635128459 -1.2344669859 +H -1.9467332984 -0.4436654890 0.8817402543 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0079_xi_0.0170_qNH_1.324_qOH_1.307.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0079_xi_0.0170_qNH_1.324_qOH_1.307.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3daaf416e26bc32073f19dfe43d74d09f0c7a8c7 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0079_xi_0.0170_qNH_1.324_qOH_1.307.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=79 xi=0.01699796 q_nh=1.32408165 q_oh=1.30708369 +C 1.5893527752 0.1022492668 -0.0653564568 +O 0.3242376376 0.3092798361 -0.7063406139 +C -0.7261852447 -0.0322315933 0.0124445656 +O -0.6709502376 -0.4994746093 1.2089636145 +N -1.9820083690 0.0346499962 -0.3412087753 +H 1.6390364243 0.6687945335 0.8669657623 +H 2.3367448814 0.4582143359 -0.7737138896 +H 1.7352864024 -0.9594165874 0.1461896935 +H -2.3077699552 0.3654911775 -1.2390946306 +H -1.9377443145 -0.4475563559 0.8911507302 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0080_xi_0.0479_qNH_1.339_qOH_1.291.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0080_xi_0.0479_qNH_1.339_qOH_1.291.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e01928ca5ed21d76bdb9d922b5002626b4b06845 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0080_xi_0.0479_qNH_1.339_qOH_1.291.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=80 xi=0.04794315 q_nh=1.33930094 q_oh=1.29135779 +C 1.5929032638 0.0982637130 -0.0609576988 +O 0.3272913024 0.3049488801 -0.7006983544 +C -0.7256137743 -0.0359741122 0.0145717838 +O -0.6719602529 -0.5038117542 1.2136524289 +N -1.9790301945 0.0327444355 -0.3413404665 +H 1.6434457472 0.6649663391 0.8711965536 +H 2.3396139643 0.4546743616 -0.7699931936 +H 1.7396875922 -0.9633988869 0.1498786186 +H -2.3006548341 0.3633350139 -1.2400419749 +H -1.9249456466 -0.4540921952 0.9051714501 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0081_xi_0.0781_qNH_1.353_qOH_1.275.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0081_xi_0.0781_qNH_1.353_qOH_1.275.xyz new file mode 100644 index 0000000000000000000000000000000000000000..be999284ab96119ffa332db363a97eab8f045036 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0081_xi_0.0781_qNH_1.353_qOH_1.275.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=81 xi=0.07806209 q_nh=1.35282015 q_oh=1.27475806 +C 1.5886501211 0.1018828266 -0.0647239205 +O 0.3237580806 0.3084550188 -0.7057902465 +C -0.7321194029 -0.0302590806 0.0064463104 +O -0.6815882278 -0.4982384067 1.2084142052 +N -1.9844951476 0.0365635785 -0.3485391706 +H 1.6390203565 0.6695430033 0.8668727969 +H 2.3360564846 0.4573870578 -0.7737325617 +H 1.7352542617 -0.9596050205 0.1471755017 +H -2.3043948313 0.3704432202 -1.2458334989 +H -1.9201416949 -0.4561721973 0.9097105842 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0082_xi_0.1080_qNH_1.367_qOH_1.259.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0082_xi_0.1080_qNH_1.367_qOH_1.259.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1de9417d50cb63f73641eaeae86eadcd3bb43b0d --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0082_xi_0.1080_qNH_1.367_qOH_1.259.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=82 xi=0.10796144 q_nh=1.36671450 q_oh=1.25875306 +C 1.5884059582 0.1016975843 -0.0643714853 +O 0.3240665304 0.3092402964 -0.7060110629 +C -0.7346970015 -0.0287148899 0.0027356179 +O -0.6867722787 -0.4988531269 1.2067556327 +N -1.9859787419 0.0380873763 -0.3512616677 +H 1.6389185659 0.6687115930 0.8676140044 +H 2.3363264631 0.4577622627 -0.7727118245 +H 1.7350093152 -0.9600060139 0.1464650202 +H -2.3035024184 0.3698638738 -1.2493727213 +H -1.9117763923 -0.4577889557 0.9201584865 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0083_xi_0.1375_qNH_1.381_qOH_1.243.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0083_xi_0.1375_qNH_1.381_qOH_1.243.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b9df65ab7b2d34be55a9ba6c10c07235e1a043a7 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0083_xi_0.1375_qNH_1.381_qOH_1.243.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=83 xi=0.13749305 q_nh=1.38054284 q_oh=1.24304979 +C 1.5881685042 0.1014944579 -0.0640230647 +O 0.3243816373 0.3094715381 -0.7064170147 +C -0.7372583184 -0.0273710566 -0.0009946109 +O -0.6918865838 -0.4990034693 1.2053208774 +N -1.9874293796 0.0396698411 -0.3539568601 +H 1.6386860213 0.6684328879 0.8680167234 +H 2.3365793624 0.4578385089 -0.7718901776 +H 1.7348730103 -0.9602814478 0.1464089666 +H -2.3026550811 0.3703137800 -1.2524910842 +H -1.9034591727 -0.4605650402 0.9300262447 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0084_xi_0.1667_qNH_1.394_qOH_1.228.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0084_xi_0.1667_qNH_1.394_qOH_1.228.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7ee97cdfe56ac60746ed6e62006f2732654696e8 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0084_xi_0.1667_qNH_1.394_qOH_1.228.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=84 xi=0.16669332 q_nh=1.39426799 q_oh=1.22757468 +C 1.5879455067 0.1013065996 -0.0636698287 +O 0.3247095335 0.3094057155 -0.7069248581 +C -0.7397982314 -0.0261175416 -0.0047354476 +O -0.6969571289 -0.4990224535 1.2039536847 +N -1.9888551203 0.0410808223 -0.3566816448 +H 1.6383836761 0.6684883311 0.8682366708 +H 2.3368440663 0.4577094223 -0.7711888778 +H 1.7348163930 -0.9604583215 0.1467426053 +H -2.3018798534 0.3714174429 -1.2553140792 +H -1.8952088417 -0.4638100172 0.9395817756 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0085_xi_0.1956_qNH_1.408_qOH_1.212.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0085_xi_0.1956_qNH_1.408_qOH_1.212.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a4ba739e1b91c9983cd4dc8c2084bb5ef5f783ef --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0085_xi_0.1956_qNH_1.408_qOH_1.212.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=85 xi=0.19562976 q_nh=1.40790791 q_oh=1.21227814 +C 1.5877347086 0.1011193104 -0.0633217529 +O 0.3250376516 0.3095751512 -0.7073380125 +C -0.7423340075 -0.0245298380 -0.0083316608 +O -0.7019922592 -0.4990818459 1.2025795299 +N -1.9902043607 0.0412939488 -0.3598409450 +H 1.6382112667 0.6684275546 0.8685169676 +H 2.3371443458 0.4575643305 -0.7704756069 +H 1.7346482046 -0.9606779091 0.1469423433 +H -2.3011900457 0.3728418221 -1.2579648838 +H -1.8870555040 -0.4665325245 0.9492340212 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0086_xi_0.2243_qNH_1.421_qOH_1.197.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0086_xi_0.2243_qNH_1.421_qOH_1.197.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a4519a77b8617c9735517cc9d1f9313846473bb8 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0086_xi_0.2243_qNH_1.421_qOH_1.197.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=86 xi=0.22433331 q_nh=1.42146772 q_oh=1.19713441 +C 1.5875420925 0.1009025776 -0.0629897477 +O 0.3253756043 0.3100053618 -0.7076569034 +C -0.7448555854 -0.0225994533 -0.0117964701 +O -0.7070036316 -0.4991287732 1.2012059236 +N -1.9916294951 0.0429942664 -0.3623872814 +H 1.6381886523 0.6681747186 0.8688742710 +H 2.3374977497 0.4574094646 -0.7697309260 +H 1.7343493877 -0.9609825898 0.1469536563 +H -2.3005390247 0.3729759224 -1.2610546299 +H -1.8789257497 -0.4697514952 0.9585821075 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0087_xi_0.2541_qNH_1.437_qOH_1.183.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0087_xi_0.2541_qNH_1.437_qOH_1.183.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3d70fa4744807dbebccc359131daddc64b82a97d --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0087_xi_0.2541_qNH_1.437_qOH_1.183.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=87 xi=0.25414862 q_nh=1.43723359 q_oh=1.18308497 +C 1.5870738059 0.1007708482 -0.0627270886 +O 0.3250299810 0.3090435140 -0.7076182244 +C -0.7478841742 -0.0227871388 -0.0149800572 +O -0.7111240593 -0.5002461545 1.2003614757 +N -1.9931001345 0.0480392440 -0.3649025738 +H 1.6376945764 0.6684943734 0.8688789247 +H 2.3370206888 0.4577554923 -0.7694488522 +H 1.7348718540 -0.9609584398 0.1472730000 +H -2.2985595951 0.3732601149 -1.2656761454 +H -1.8710229430 -0.4733718539 0.9688395413 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0088_xi_0.2845_qNH_1.454_qOH_1.169.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0088_xi_0.2845_qNH_1.454_qOH_1.169.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5489120503e58089becee80e90601b5d8f1a7f1f --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0088_xi_0.2845_qNH_1.454_qOH_1.169.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=88 xi=0.28445222 q_nh=1.45378385 q_oh=1.16933163 +C 1.5865214401 0.1006635769 -0.0624772772 +O 0.3245730241 0.3068454872 -0.7079123782 +C -0.7510395053 -0.0234154575 -0.0180935806 +O -0.7150647558 -0.4999437692 1.2002752099 +N -1.9943058910 0.0499451376 -0.3690589257 +H 1.6369757960 0.6702317745 0.8680361620 +H 2.3364013741 0.4572228907 -0.7696591260 +H 1.7355432200 -0.9605895045 0.1491194549 +H -2.2965873630 0.3781107685 -1.2689068009 +H -1.8630173392 -0.4790709042 0.9786772620 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0089_xi_0.3139_qNH_1.470_qOH_1.156.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0089_xi_0.3139_qNH_1.470_qOH_1.156.xyz new file mode 100644 index 0000000000000000000000000000000000000000..80c7fcfed1c857b3e0b8feffe9fbc74889d7366d --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0089_xi_0.3139_qNH_1.470_qOH_1.156.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=89 xi=0.31390234 q_nh=1.46982314 q_oh=1.15592080 +C 1.5860335802 0.1004362852 -0.0622520389 +O 0.3241331239 0.3060631561 -0.7077435144 +C -0.7541916004 -0.0223329117 -0.0205928020 +O -0.7190438523 -0.4990351408 1.2004307288 +N -1.9956088331 0.0533201372 -0.3723988467 +H 1.6369814082 0.6709955138 0.8676590729 +H 2.3359184611 0.4566336748 -0.7698759509 +H 1.7355539249 -0.9606142680 0.1499774737 +H -2.2946050822 0.3800495276 -1.2730673686 +H -1.8551711302 -0.4855159741 0.9878632463 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0090_xi_0.3434_qNH_1.486_qOH_1.143.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0090_xi_0.3434_qNH_1.486_qOH_1.143.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a9b55ede57c653e127add0c1b4bc00395d82e783 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0090_xi_0.3434_qNH_1.486_qOH_1.143.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=90 xi=0.34338269 q_nh=1.48606522 q_oh=1.14268253 +C 1.5855158002 0.1002357118 -0.0620780230 +O 0.3235431684 0.3065430199 -0.7069806045 +C -0.7574983660 -0.0204012541 -0.0226428708 +O -0.7229068360 -0.4979812043 1.2007276923 +N -1.9966305172 0.0520464725 -0.3777004108 +H 1.6375216237 0.6706655251 0.8678097203 +H 2.3353783630 0.4563680783 -0.7699548985 +H 1.7350899080 -0.9609018232 0.1497213129 +H -2.2925612881 0.3829064451 -1.2770225678 +H -1.8474518559 -0.4894809710 0.9981206499 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0091_xi_0.3729_qNH_1.503_qOH_1.130.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0091_xi_0.3729_qNH_1.503_qOH_1.130.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c14c33f91537eddd36f2cd94782b97d1d0a35bdd --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0091_xi_0.3729_qNH_1.503_qOH_1.130.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=91 xi=0.37294929 q_nh=1.50250935 q_oh=1.12956006 +C 1.5849699683 0.1000742841 -0.0618774656 +O 0.3228617476 0.3075449062 -0.7059205690 +C -0.7607811278 -0.0188035985 -0.0248054972 +O -0.7266769936 -0.4975322180 1.2007850895 +N -1.9975805322 0.0507656555 -0.3830743532 +H 1.6380786706 0.6697801275 0.8683901193 +H 2.3348391654 0.4564654638 -0.7697752195 +H 1.7345861844 -0.9612386537 0.1485817814 +H -2.2904543786 0.3848119308 -1.2814227509 +H -1.8398427041 -0.4918678976 1.0091188651 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0092_xi_0.4023_qNH_1.519_qOH_1.117.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0092_xi_0.4023_qNH_1.519_qOH_1.117.xyz new file mode 100644 index 0000000000000000000000000000000000000000..5d6cb7ebc963d64b537274fed45bb6ea455f74b6 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0092_xi_0.4023_qNH_1.519_qOH_1.117.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=92 xi=0.40234377 q_nh=1.51904827 q_oh=1.11670450 +C 1.5844199521 0.1001182933 -0.0616636782 +O 0.3221719056 0.3080444794 -0.7049965467 +C -0.7640465836 -0.0182901140 -0.0272182208 +O -0.7302822832 -0.4987965132 1.2003091996 +N -1.9985633938 0.0477669158 -0.3892367381 +H 1.6381745998 0.6689969386 0.8691134183 +H 2.3341746703 0.4570509622 -0.7695875232 +H 1.7347679017 -0.9614602165 0.1475434847 +H -2.2883211998 0.3880252352 -1.2854052584 +H -1.8324955691 -0.4914559808 1.0211418630 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0093_xi_0.4322_qNH_1.536_qOH_1.104.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0093_xi_0.4322_qNH_1.536_qOH_1.104.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8de6c515cac2933eccc6ef9761f97ba5a9c31d7a --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0093_xi_0.4322_qNH_1.536_qOH_1.104.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=93 xi=0.43218076 q_nh=1.53595974 q_oh=1.10377898 +C 1.5838432143 0.1000387599 -0.0614406114 +O 0.3214803938 0.3081840730 -0.7042199590 +C -0.7673884968 -0.0177362276 -0.0296606504 +O -0.7338979201 -0.4992980653 1.2001102839 +N -2.0000037686 0.0535584889 -0.3920461270 +H 1.6382951165 0.6687156744 0.8694101990 +H 2.3335527307 0.4571144101 -0.7695108677 +H 1.7347865135 -0.9615996157 0.1470490055 +H -2.2859466134 0.3869129599 -1.2912160758 +H -1.8247211699 -0.4958904576 1.0315248030 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0094_xi_0.4619_qNH_1.553_qOH_1.091.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0094_xi_0.4619_qNH_1.553_qOH_1.091.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7d258bfa0df1070068d02d4ee33a4b4937678e8f --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0094_xi_0.4619_qNH_1.553_qOH_1.091.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=94 xi=0.46191554 q_nh=1.55305894 q_oh=1.09114340 +C 1.5832432339 0.0999561561 -0.0612580584 +O 0.3207088564 0.3080768589 -0.7034439220 +C -0.7708172342 -0.0166945583 -0.0317757335 +O -0.7374765890 -0.4983729340 1.2005672489 +N -2.0010081281 0.0521118499 -0.3977903361 +H 1.6385309158 0.6690151566 0.8693368832 +H 2.3328724687 0.4565637493 -0.7698157219 +H 1.7346348960 -0.9616285997 0.1472171198 +H -2.2836424794 0.3910814297 -1.2951089377 +H -1.8170459401 -0.5001091085 1.0420714579 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0095_xi_0.4914_qNH_1.571_qOH_1.079.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0095_xi_0.4914_qNH_1.571_qOH_1.079.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bbc2397798e5d66f87fa12d55cc02ac4b3e2afb9 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0095_xi_0.4914_qNH_1.571_qOH_1.079.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=95 xi=0.49139588 q_nh=1.57079166 q_oh=1.07939578 +C 1.5825288756 0.0999358344 -0.0610797076 +O 0.3196271882 0.3076423629 -0.7023687967 +C -0.7744153226 -0.0169622938 -0.0338666090 +O -0.7405174240 -0.4990960017 1.2008605155 +N -2.0021942203 0.0557362440 -0.4020535059 +H 1.6386515209 0.6692307533 0.8693168891 +H 2.3318115873 0.4566538864 -0.7701582158 +H 1.7349013097 -0.9615774084 0.1470917992 +H -2.2806732709 0.3924288436 -1.3006954739 +H -1.8097202437 -0.5039922207 1.0529531052 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0096_xi_0.5212_qNH_1.589_qOH_1.068.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0096_xi_0.5212_qNH_1.589_qOH_1.068.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a88be3903871ddd85fe886de12b580268ed21eb6 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0096_xi_0.5212_qNH_1.589_qOH_1.068.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=96 xi=0.52123968 q_nh=1.58884537 q_oh=1.06760568 +C 1.5858503138 0.0961017286 -0.0567495526 +O 0.3225642384 0.3036784367 -0.6970181663 +C -0.7740237842 -0.0207128639 -0.0316888576 +O -0.7394991397 -0.5038455105 1.2052030197 +N -1.9993064235 0.0553254433 -0.4023992027 +H 1.6428995348 0.6653977015 0.8735946394 +H 2.3347853021 0.4530374418 -0.7662833848 +H 1.7390986347 -0.9654081864 0.1508404901 +H -2.2734461223 0.3890273458 -1.3026704067 +H -1.7982996874 -0.5106795995 1.0685406936 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0097_xi_0.5395_qNH_1.602_qOH_1.063.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0097_xi_0.5395_qNH_1.602_qOH_1.063.xyz new file mode 100644 index 0000000000000000000000000000000000000000..6d73c39c57126b83e0559a8e2b56f8c4761032a3 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0097_xi_0.5395_qNH_1.602_qOH_1.063.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=97 xi=0.53947497 q_nh=1.60214812 q_oh=1.06267315 +C 1.5808405529 0.0998169064 -0.0606676262 +O 0.3177507007 0.3076841701 -0.7014693666 +C -0.7805730498 -0.0157847357 -0.0375930090 +O -0.7432582576 -0.4997914675 1.1998891955 +N -2.0049666418 0.0605405711 -0.4089765125 +H 1.6383970126 0.6694378886 0.8695003613 +H 2.3300051646 0.4563128313 -0.7702847521 +H 1.7342895029 -0.9616761923 0.1471189260 +H -2.2741593266 0.3943651639 -1.3109805566 +H -1.7983256580 -0.5109051360 1.0734633404 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0098_xi_0.5579_qNH_1.616_qOH_1.058.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0098_xi_0.5579_qNH_1.616_qOH_1.058.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7457beffae975cbf7ccd5356301c20f3c84ab536 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0098_xi_0.5579_qNH_1.616_qOH_1.058.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=98 xi=0.55789476 q_nh=1.61566807 q_oh=1.05777331 +C 1.5798772754 0.0997234334 -0.0604462172 +O 0.3169585417 0.3080892473 -0.7016599259 +C -0.7830961115 -0.0146254672 -0.0393075908 +O -0.7429408656 -0.4997177461 1.1986682019 +N -2.0065074924 0.0610955669 -0.4118578990 +H 1.6380128305 0.6694262817 0.8696894740 +H 2.3292490963 0.4559459729 -0.7700866195 +H 1.7335125123 -0.9618118555 0.1472449555 +H -2.2708025295 0.3960658793 -1.3151709806 +H -1.7942632570 -0.5141913126 1.0829266015 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0099_xi_0.5765_qNH_1.629_qOH_1.053.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0099_xi_0.5765_qNH_1.629_qOH_1.053.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b5814b8b3c3a5ce0fdb3f6fbf88bbf9bae3e1884 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0099_xi_0.5765_qNH_1.629_qOH_1.053.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=99 xi=0.57650511 q_nh=1.62941368 q_oh=1.05290856 +C 1.5789086715 0.0996709180 -0.0602000821 +O 0.3161756462 0.3077849912 -0.7020942489 +C -0.7856006470 -0.0144458647 -0.0413793155 +O -0.7426047733 -0.5000483305 1.1973038874 +N -2.0080770035 0.0623952539 -0.4145683456 +H 1.6372462229 0.6698065862 0.8697115919 +H 2.3284565284 0.4556913812 -0.7698617533 +H 1.7331539735 -0.9617702116 0.1477779567 +H -2.2675128238 0.3982692760 -1.3192330611 +H -1.7901457948 -0.5173539995 1.0925433706 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0100_xi_0.5953_qNH_1.643_qOH_1.048.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0100_xi_0.5953_qNH_1.643_qOH_1.048.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b1cf068185a91b2637d282380da52505311dcac --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0100_xi_0.5953_qNH_1.643_qOH_1.048.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=100 xi=0.59529653 q_nh=1.64337240 q_oh=1.04807587 +C 1.5779369876 0.0996339931 -0.0599401038 +O 0.3154182882 0.3064844791 -0.7028910935 +C -0.7880916024 -0.0151151444 -0.0437591067 +O -0.7422985427 -0.4999794082 1.1961105433 +N -2.0096049660 0.0631140139 -0.4176236235 +H 1.6361318531 0.6710045478 0.8692759955 +H 2.3276479263 0.4551724606 -0.7697770343 +H 1.7331705302 -0.9614756640 0.1492460992 +H -2.2643927056 0.4024672170 -1.3225869221 +H -1.7859177688 -0.5213064950 1.1019452460 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0101_xi_0.6143_qNH_1.658_qOH_1.043.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0101_xi_0.6143_qNH_1.658_qOH_1.043.xyz new file mode 100644 index 0000000000000000000000000000000000000000..94dc75a5afceeb2840b27d66e1c7ae2c1e960c9e --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0101_xi_0.6143_qNH_1.658_qOH_1.043.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=101 xi=0.61431278 q_nh=1.65760253 q_oh=1.04328975 +C 1.5769430848 0.0993991746 -0.0597666528 +O 0.3144894856 0.3080276799 -0.7024902395 +C -0.7908050401 -0.0123542598 -0.0447326957 +O -0.7420633438 -0.4985870201 1.1954801578 +N -2.0110726431 0.0637322883 -0.4208704569 +H 1.6365583194 0.6702725130 0.8697180716 +H 2.3268457239 0.4546252624 -0.7696631899 +H 1.7317259558 -0.9619740357 0.1486667454 +H -2.2610381100 0.4028123674 -1.3275453518 +H -1.7815834326 -0.5259539700 1.1112036116 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0102_xi_0.6335_qNH_1.672_qOH_1.039.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0102_xi_0.6335_qNH_1.672_qOH_1.039.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a73f8483745b25d4927aa18a0eecc2abb8ad9a67 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0102_xi_0.6335_qNH_1.672_qOH_1.039.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=102 xi=0.63352662 q_nh=1.67205955 q_oh=1.03853293 +C 1.5759418937 0.0991987673 -0.0595645306 +O 0.3136033847 0.3082250881 -0.7026000270 +C -0.7935145747 -0.0103216622 -0.0459787728 +O -0.7418796059 -0.4963416840 1.1951874848 +N -2.0124212922 0.0625451200 -0.4249481501 +H 1.6366011864 0.6709424001 0.8693707698 +H 2.3260580591 0.4533249126 -0.7698913705 +H 1.7306237403 -0.9620813972 0.1496685330 +H -2.2579485775 0.4066693772 -1.3311954263 +H -1.7770642140 -0.5321609218 1.1199514897 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0103_xi_0.6529_qNH_1.687_qOH_1.034.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0103_xi_0.6529_qNH_1.687_qOH_1.034.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2cff3a570ea283da4c87bfbefb73bb2b19940929 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0103_xi_0.6529_qNH_1.687_qOH_1.034.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=103 xi=0.65288128 q_nh=1.68678339 q_oh=1.03390211 +C 1.5749368269 0.0991766624 -0.0593111671 +O 0.3126990764 0.3078566317 -0.7028678210 +C -0.7961490879 -0.0105041938 -0.0480211344 +O -0.7414751252 -0.4978410572 1.1934881014 +N -2.0138779404 0.0631297180 -0.4284427505 +H 1.6357505587 0.6710352979 0.8695985918 +H 2.3251394569 0.4535455757 -0.7695323282 +H 1.7305700741 -0.9620272084 0.1498530418 +H -2.2547399219 0.4091923100 -1.3355211093 +H -1.7728539177 -0.5335637363 1.1307565753 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0104_xi_0.6725_qNH_1.702_qOH_1.029.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0104_xi_0.6725_qNH_1.702_qOH_1.029.xyz new file mode 100644 index 0000000000000000000000000000000000000000..8f6c3b1adc2e95eb55b6fa0882a3908e9b18cbad --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0104_xi_0.6725_qNH_1.702_qOH_1.029.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=104 xi=0.67252983 q_nh=1.70167603 q_oh=1.02914619 +C 1.5739033589 0.0988444698 -0.0591672318 +O 0.3116441839 0.3107445101 -0.7018376056 +C -0.7990650312 -0.0054590019 -0.0480346868 +O -0.7413450215 -0.4953541250 1.1933105266 +N -2.0156488956 0.0694197199 -0.4298215978 +H 1.6371024015 0.6697396288 0.8702263279 +H 2.3243753114 0.4523748896 -0.7696257016 +H 1.7282302195 -0.9628462477 0.1487406330 +H -2.2512037461 0.4044450325 -1.3426134151 +H -1.7679927808 -0.5419088759 1.1388227511 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0105_xi_0.6924_qNH_1.717_qOH_1.024.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0105_xi_0.6924_qNH_1.717_qOH_1.024.xyz new file mode 100644 index 0000000000000000000000000000000000000000..57cc2484f437cb4faf3322fd31e1a6833cac8c57 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0105_xi_0.6924_qNH_1.717_qOH_1.024.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=105 xi=0.69242072 q_nh=1.71687874 q_oh=1.02445802 +C 1.5728722759 0.0987883831 -0.0589084847 +O 0.3107467252 0.3095278547 -0.7024198554 +C -0.8017623253 -0.0058014248 -0.0501670044 +O -0.7410784339 -0.4949898719 1.1922771698 +N -2.0172305475 0.0729396919 -0.4324158992 +H 1.6361917184 0.6709471930 0.8697508142 +H 2.3235485042 0.4515844609 -0.7696210425 +H 1.7281788584 -0.9625531982 0.1502907952 +H -2.2482299805 0.4070764202 -1.3469369980 +H -1.7632367948 -0.5475195089 1.1481505050 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0106_xi_0.7125_qNH_1.732_qOH_1.020.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0106_xi_0.7125_qNH_1.732_qOH_1.020.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c7f69f2a5e565f6665f2400ebb66be970c70bcb0 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0106_xi_0.7125_qNH_1.732_qOH_1.020.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=106 xi=0.71251487 q_nh=1.73234479 q_oh=1.01982992 +C 1.5718274601 0.0987096293 -0.0586670293 +O 0.3097744930 0.3092045445 -0.7025956012 +C -0.8045143561 -0.0058067751 -0.0521217372 +O -0.7407574719 -0.4951110639 1.1910887429 +N -2.0186354945 0.0733111097 -0.4363763970 +H 1.6355194497 0.6711101267 0.8698686512 +H 2.3226886317 0.4514377954 -0.7693214101 +H 1.7279567671 -0.9625350263 0.1506520572 +H -2.2452916484 0.4101623377 -1.3512259821 +H -1.7585678306 -0.5504826780 1.1586987055 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0107_xi_0.7328_qNH_1.748_qOH_1.015.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0107_xi_0.7328_qNH_1.748_qOH_1.015.xyz new file mode 100644 index 0000000000000000000000000000000000000000..856ec30dd894d83f0161c35049818be5a64f4b54 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0107_xi_0.7328_qNH_1.748_qOH_1.015.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=107 xi=0.73284348 q_nh=1.74807734 q_oh=1.01523386 +C 1.5707732499 0.0986666946 -0.0584090684 +O 0.3088176728 0.3080717533 -0.7030733792 +C -0.8072411250 -0.0070360188 -0.0545577675 +O -0.7403937233 -0.4959306642 1.1896133604 +N -2.0200915655 0.0745651438 -0.4401168914 +H 1.6343453388 0.6715395388 0.8698946101 +H 2.3218209183 0.4516307064 -0.7688518912 +H 1.7282763573 -0.9623457625 0.1512949706 +H -2.2424703960 0.4136365936 -1.3554280376 +H -1.7538367272 -0.5527979850 1.1696340942 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0108_xi_0.7534_qNH_1.764_qOH_1.011.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0108_xi_0.7534_qNH_1.764_qOH_1.011.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b58806d25be67f203595a7c8bfc6bdfc8dd91215 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0108_xi_0.7534_qNH_1.764_qOH_1.011.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=108 xi=0.75342410 q_nh=1.76408916 q_oh=1.01066506 +C 1.5696834365 0.0984775430 -0.0582094841 +O 0.3077460315 0.3084739687 -0.7029000291 +C -0.8101444371 -0.0058998405 -0.0560382732 +O -0.7401358086 -0.4947829328 1.1889201227 +N -2.0213931419 0.0734718250 -0.4449069855 +H 1.6342155226 0.6712730068 0.8701265645 +H 2.3209837745 0.4512822656 -0.7685668440 +H 1.7275339726 -0.9625738650 0.1512712870 +H -2.2396172620 0.4168504276 -1.3598392519 +H -1.7488720882 -0.5565723985 1.1801428936 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0109_xi_0.7743_qNH_1.780_qOH_1.006.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0109_xi_0.7743_qNH_1.780_qOH_1.006.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fa26ff540468913148d3470d6c92bc8409d1b064 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0109_xi_0.7743_qNH_1.780_qOH_1.006.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=109 xi=0.77428044 q_nh=1.78040880 q_oh=1.00612836 +C 1.5685857320 0.0983758867 -0.0579721695 +O 0.3067189102 0.3072374021 -0.7033458287 +C -0.8129551756 -0.0074361676 -0.0585552113 +O -0.7398187035 -0.4948907895 1.1877329725 +N -2.0227508526 0.0731728745 -0.4495251411 +H 1.6330520321 0.6716062906 0.8701506600 +H 2.3200675922 0.4515846608 -0.7680385520 +H 1.7278921479 -0.9624311253 0.1518755904 +H -2.2368846722 0.4216044924 -1.3637365912 +H -1.7439070105 -0.5588235248 1.1914142707 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0110_xi_0.7954_qNH_1.797_qOH_1.002.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0110_xi_0.7954_qNH_1.797_qOH_1.002.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a96e1c8d5087e24159a2e571f843f0995906ea9c --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0110_xi_0.7954_qNH_1.797_qOH_1.002.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=110 xi=0.79543067 q_nh=1.79705219 q_oh=1.00162152 +C 1.5674402358 0.0980546324 -0.0578407388 +O 0.3054810647 0.3092765038 -0.7024351417 +C -0.8160320660 -0.0049921431 -0.0594598794 +O -0.7395953837 -0.4931492953 1.1872993520 +N -2.0240867638 0.0732568803 -0.4541298043 +H 1.6336342882 0.6697617165 0.8711499626 +H 2.3191529363 0.4517894749 -0.7675022988 +H 1.7264901004 -0.9631911014 0.1502048028 +H -2.2337827061 0.4216747283 -1.3695950331 +H -1.7387017058 -0.5624813964 1.2023087787 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0111_xi_0.8169_qNH_1.814_qOH_0.997.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0111_xi_0.8169_qNH_1.814_qOH_0.997.xyz new file mode 100644 index 0000000000000000000000000000000000000000..49d9730f8950b42ce523fb432b4d003970dd69d4 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0111_xi_0.8169_qNH_1.814_qOH_0.997.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=111 xi=0.81690229 q_nh=1.81404637 q_oh=0.99714408 +C 1.5662790099 0.0978369125 -0.0576710731 +O 0.3043135591 0.3088240989 -0.7024956779 +C -0.8189915888 -0.0058173030 -0.0616305868 +O -0.7392942998 -0.4927927448 1.1863223262 +N -2.0256031656 0.0758549612 -0.4578881988 +H 1.6328481506 0.6692103581 0.8715480844 +H 2.3181422020 0.4524617789 -0.7668294290 +H 1.7264618262 -0.9633626218 0.1499689542 +H -2.2307557292 0.4234211314 -1.3749236023 +H -1.7333999645 -0.5656365714 1.2135992031 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0112_xi_0.8387_qNH_1.831_qOH_0.993.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0112_xi_0.8387_qNH_1.831_qOH_0.993.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e78f24f60723d7b005c85ffa8ac018fb27b38b7f --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0112_xi_0.8387_qNH_1.831_qOH_0.993.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=112 xi=0.83871311 q_nh=1.83140690 q_oh=0.99269379 +C 1.5691427819 0.0938809988 -0.0532113653 +O 0.3071184180 0.3040319852 -0.6983547371 +C -0.8178683841 -0.0121995565 -0.0599995112 +O -0.7347585681 -0.4978285241 1.1891841113 +N -2.0231345238 0.0753797164 -0.4569710164 +H 1.6355771958 0.6645881802 0.8764763929 +H 2.3210224635 0.4501563303 -0.7616246009 +H 1.7311540169 -0.9672396802 0.1536398959 +H -2.2236845474 0.4212629059 -1.3758755592 +H -1.7239129495 -0.5707748101 1.2303351225 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0113_xi_0.8521_qNH_1.844_qOH_0.992.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0113_xi_0.8521_qNH_1.844_qOH_0.992.xyz new file mode 100644 index 0000000000000000000000000000000000000000..258840b8745de28ce0f4205c96288ae46658e1d1 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0113_xi_0.8521_qNH_1.844_qOH_0.992.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=113 xi=0.85213409 q_nh=1.84381052 q_oh=0.99167643 +C 1.5633264741 0.0977067094 -0.0576667403 +O 0.3018065292 0.3053392919 -0.7043864491 +C -0.8238013495 -0.0104236896 -0.0661511543 +O -0.7370210505 -0.4926666289 1.1842911611 +N -2.0284660859 0.0822908534 -0.4629236301 +H 1.6287339010 0.6704060746 0.8709020003 +H 2.3156085752 0.4533402004 -0.7660057477 +H 1.7266201327 -0.9628107525 0.1515659396 +H -2.2225767475 0.4295743521 -1.3831659965 +H -1.7242303787 -0.5727564109 1.2335406170 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0114_xi_0.8652_qNH_1.856_qOH_0.991.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0114_xi_0.8652_qNH_1.856_qOH_0.991.xyz new file mode 100644 index 0000000000000000000000000000000000000000..41a8657edba09f477c2c53294f3258b6a4171e14 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0114_xi_0.8652_qNH_1.856_qOH_0.991.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=114 xi=0.86518427 q_nh=1.85599891 q_oh=0.99081464 +C 1.5616110408 0.0975395883 -0.0577466395 +O 0.3004274662 0.3067829276 -0.7045180904 +C -0.8257720354 -0.0087640788 -0.0665161681 +O -0.7351682189 -0.4920733386 1.1834410607 +N -2.0296928145 0.0844636748 -0.4647814770 +H 1.6276125905 0.6692440671 0.8714166028 +H 2.3142808193 0.4535096065 -0.7655320585 +H 1.7245586323 -0.9633253050 0.1502929600 +H -2.2171642702 0.4284880347 -1.3880895814 +H -1.7206932100 -0.5758651768 1.2420333914 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0115_xi_0.8786_qNH_1.869_qOH_0.990.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0115_xi_0.8786_qNH_1.869_qOH_0.990.xyz new file mode 100644 index 0000000000000000000000000000000000000000..891ad4f09868fc7b0562c7c7bfcfa3f216f514cf --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0115_xi_0.8786_qNH_1.869_qOH_0.990.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=115 xi=0.87856689 q_nh=1.86851957 q_oh=0.98995268 +C 1.5598242980 0.0974329332 -0.0579415106 +O 0.2989793206 0.3078686678 -0.7047761803 +C -0.8278599793 -0.0067839903 -0.0667073833 +O -0.7332937725 -0.4898710766 1.1832649941 +N -2.0307841360 0.0851080956 -0.4674140347 +H 1.6265944530 0.6688177599 0.8714214239 +H 2.3129253768 0.4527041216 -0.7654428666 +H 1.7221425584 -0.9635980993 0.1500991937 +H -2.2117473984 0.4294662771 -1.3923183140 +H -1.7167807208 -0.5811446892 1.2498146779 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0116_xi_0.8945_qNH_1.883_qOH_0.988.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0116_xi_0.8945_qNH_1.883_qOH_0.988.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c73602acb453e7c8098eb1a3455fda8264f49a0e --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0116_xi_0.8945_qNH_1.883_qOH_0.988.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=116 xi=0.89452152 q_nh=1.88291544 q_oh=0.98839392 +C 1.5578937419 0.0970597817 -0.0581093630 +O 0.2970005254 0.3147047167 -0.7024845374 +C -0.8304270203 -0.0005869366 -0.0650301691 +O -0.7315890927 -0.4895595234 1.1823980376 +N -2.0314126718 0.0809490063 -0.4725773139 +H 1.6274288425 0.6631764917 0.8743163057 +H 2.3111515754 0.4541473532 -0.7644400725 +H 1.7179167972 -0.9654314614 0.1436878229 +H -2.2052718395 0.4249520489 -1.3994587447 +H -1.7126908581 -0.5794114771 1.2616980344 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0117_xi_0.9090_qNH_1.896_qOH_0.987.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0117_xi_0.9090_qNH_1.896_qOH_0.987.xyz new file mode 100644 index 0000000000000000000000000000000000000000..fbd251cafcd3b9ed4d8e049ca3c155d42213e01f --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0117_xi_0.9090_qNH_1.896_qOH_0.987.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=117 xi=0.90897002 q_nh=1.89632782 q_oh=0.98735780 +C 1.5560415943 0.0970484542 -0.0582172700 +O 0.2955747257 0.3131348766 -0.7037409471 +C -0.8324839325 -0.0017996534 -0.0664301616 +O -0.7298267985 -0.4880328799 1.1819644225 +N -2.0326252336 0.0821027784 -0.4752681051 +H 1.6251586103 0.6643764757 0.8734860726 +H 2.3096147349 0.4534728748 -0.7644859759 +H 1.7167640484 -0.9650606284 0.1452948923 +H -2.1997361092 0.4294177051 -1.4027337808 +H -1.7084816398 -0.5846600029 1.2701308530 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0118_xi_0.9230_qNH_1.909_qOH_0.986.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0118_xi_0.9230_qNH_1.909_qOH_0.986.xyz new file mode 100644 index 0000000000000000000000000000000000000000..69fcfafe359ce11d8f83610b0c135bb893fd2006 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0118_xi_0.9230_qNH_1.909_qOH_0.986.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=118 xi=0.92300767 q_nh=1.90949288 q_oh=0.98648521 +C 1.5542750307 0.0971186973 -0.0582484346 +O 0.2942290875 0.3109330638 -0.7052717152 +C -0.8343597652 -0.0050520479 -0.0686954372 +O -0.7278950473 -0.4889250828 1.1804879441 +N -2.0339398294 0.0858749923 -0.4768792362 +H 1.6220538401 0.6654148646 0.8729961716 +H 2.3080371959 0.4538029714 -0.7640697855 +H 1.7164491003 -0.9645442897 0.1465800612 +H -2.1943794253 0.4326496241 -1.4062904911 +H -1.7044701873 -0.5872727930 1.2793909228 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0119_xi_0.9377_qNH_1.923_qOH_0.986.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0119_xi_0.9377_qNH_1.923_qOH_0.986.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2f543b1a18c64591b011737fc4b2d6599f5e6f5e --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0119_xi_0.9377_qNH_1.923_qOH_0.986.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=119 xi=0.93772581 q_nh=1.92324984 q_oh=0.98552403 +C 1.5524152240 0.0971499485 -0.0583011594 +O 0.2927961953 0.3096843710 -0.7063770458 +C -0.8363679217 -0.0073010945 -0.0705280238 +O -0.7260327486 -0.4896309153 1.1791126651 +N -2.0348467330 0.0828858576 -0.4813578812 +H 1.6193397160 0.6657106057 0.8728718635 +H 2.3064211474 0.4542501408 -0.7636733695 +H 1.7156981582 -0.9642756134 0.1470943093 +H -2.1890258266 0.4390529948 -1.4088053013 +H -1.7003972110 -0.5875262952 1.2899639429 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0120_xi_0.9545_qNH_1.939_qOH_0.984.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0120_xi_0.9545_qNH_1.939_qOH_0.984.xyz new file mode 100644 index 0000000000000000000000000000000000000000..19063f1d246b49d067fc57e11d0815e3893bfbc2 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0120_xi_0.9545_qNH_1.939_qOH_0.984.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=120 xi=0.95452108 q_nh=1.93850796 q_oh=0.98398689 +C 1.5503698852 0.0969472403 -0.0584477518 +O 0.2910103194 0.3114895804 -0.7061645636 +C -0.8388705671 -0.0047551509 -0.0703826631 +O -0.7244449482 -0.4867423811 1.1791341265 +N -2.0364543939 0.0939414898 -0.4810165372 +H 1.6185086945 0.6647421427 0.8731434864 +H 2.3046969322 0.4535701537 -0.7636940211 +H 1.7126443482 -0.9647904857 0.1463354332 +H -2.1824429047 0.4326338915 -1.4165936781 +H -1.6950173656 -0.5970364808 1.2976861688 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0121_xi_0.9701_qNH_1.953_qOH_0.983.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0121_xi_0.9701_qNH_1.953_qOH_0.983.xyz new file mode 100644 index 0000000000000000000000000000000000000000..46e0196d1c7d3150eb103d9d514502fbdfc80f16 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0121_xi_0.9701_qNH_1.953_qOH_0.983.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=121 xi=0.97010678 q_nh=1.95303581 q_oh=0.98292903 +C 1.5484453076 0.0969066011 -0.0585251497 +O 0.2893810838 0.3113928779 -0.7067330431 +C -0.8410798899 -0.0058022243 -0.0716456954 +O -0.7226046285 -0.4874654032 1.1777774871 +N -2.0371887882 0.0882427331 -0.4868505889 +H 1.6162295686 0.6641067942 0.8734746405 +H 2.3029120377 0.4542760028 -0.7631578160 +H 1.7112534723 -0.9648770197 0.1457199601 +H -2.1767163207 0.4392370007 -1.4193259234 +H -1.6906318428 -0.5960173625 1.3092661289 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0122_xi_0.9857_qNH_1.968_qOH_0.982.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0122_xi_0.9857_qNH_1.968_qOH_0.982.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e732e66e4a8a0595500752aa92ca27c10f3b7411 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0122_xi_0.9857_qNH_1.968_qOH_0.982.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=122 xi=0.98572957 q_nh=1.96770176 q_oh=0.98197219 +C 1.5464760176 0.0966987701 -0.0586403934 +O 0.2876705038 0.3126443297 -0.7067563238 +C -0.8434959780 -0.0035871286 -0.0715762637 +O -0.7209538789 -0.4844264308 1.1779277410 +N -2.0381595965 0.0877725155 -0.4907377603 +H 1.6152614288 0.6636971989 0.8734487759 +H 2.3011725990 0.4533461087 -0.7633368228 +H 1.7084006330 -0.9652643099 0.1454917269 +H -2.1706411818 0.4411685713 -1.4238917531 +H -1.6857305469 -0.6020496247 1.3180710734 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0123_xi_1.0023_qNH_1.983_qOH_0.981.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0123_xi_1.0023_qNH_1.983_qOH_0.981.xyz new file mode 100644 index 0000000000000000000000000000000000000000..2782434640dd5a8e5f27b926a2d0fe4489de7177 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0123_xi_1.0023_qNH_1.983_qOH_0.981.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=123 xi=1.00226887 q_nh=1.98305792 q_oh=0.98078905 +C 1.5444485029 0.0966795834 -0.0587105382 +O 0.2859477928 0.3126845399 -0.7072081117 +C -0.8458258839 -0.0045226876 -0.0727883319 +O -0.7191774363 -0.4856896438 1.1763247299 +N -2.0390575672 0.0857559932 -0.4954782835 +H 1.6128798472 0.6627501093 0.8739877146 +H 2.2992906933 0.4543024334 -0.7626896435 +H 1.7069770829 -0.9654023965 0.1445043991 +H -2.1645658467 0.4450499051 -1.4277814741 +H -1.6809171848 -0.6016078364 1.3298395394 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0124_xi_1.0190_qNH_1.999_qOH_0.980.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0124_xi_1.0190_qNH_1.999_qOH_0.980.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cbff1f38a97c5847750fbe09a86de7dc4e947dc6 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0124_xi_1.0190_qNH_1.999_qOH_0.980.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=124 xi=1.01900410 q_nh=1.99862654 q_oh=0.97962243 +C 1.5423928050 0.0966297168 -0.0587669081 +O 0.2841972964 0.3126145550 -0.7077116868 +C -0.8482366500 -0.0048837141 -0.0737715281 +O -0.7174981512 -0.4852916897 1.1753617338 +N -2.0403765215 0.0907217975 -0.4976112239 +H 1.6107507404 0.6624745880 0.8741042706 +H 2.2974529148 0.4544151410 -0.7623937000 +H 1.7052235893 -0.9654677356 0.1443235096 +H -2.1582621219 0.4448598014 -1.4333006971 +H -1.6756439012 -0.6060724602 1.3397662300 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0125_xi_1.0358_qNH_2.014_qOH_0.979.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0125_xi_1.0358_qNH_2.014_qOH_0.979.xyz new file mode 100644 index 0000000000000000000000000000000000000000..91a1613125436bbddd3a4b2c259f8f452bd64b9e --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0125_xi_1.0358_qNH_2.014_qOH_0.979.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=125 xi=1.03577839 q_nh=2.01431084 q_oh=0.97853245 +C 1.5403414895 0.0965981320 -0.0587926626 +O 0.2824537471 0.3125432889 -0.7081906451 +C -0.8506122921 -0.0061140549 -0.0750873109 +O -0.7157687407 -0.4863528469 1.1738328659 +N -2.0415386605 0.0935689445 -0.5006204409 +H 1.6083301981 0.6617013686 0.8745626213 +H 2.2954866777 0.4553179586 -0.7617378152 +H 1.7038079149 -0.9655874776 0.1434939938 +H -2.1520174886 0.4458609259 -1.4383847222 +H -1.6704828454 -0.6075362389 1.3509241159 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0126_xi_1.0527_qNH_2.030_qOH_0.977.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0126_xi_1.0527_qNH_2.030_qOH_0.977.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4e76b5891b8b8bbe492a8b2513c5334bb9c5226a --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0126_xi_1.0527_qNH_2.030_qOH_0.977.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=126 xi=1.05269963 q_nh=2.03018044 q_oh=0.97748080 +C 1.5382467092 0.0965720869 -0.0588161745 +O 0.2806265403 0.3128582209 -0.7084636943 +C -0.8530834228 -0.0067015347 -0.0761259324 +O -0.7140527792 -0.4872985476 1.1723615856 +N -2.0426053522 0.0952696839 -0.5041305093 +H 1.6060791326 0.6607470921 0.8751647755 +H 2.2935175809 0.4560252323 -0.7612159304 +H 1.7021687219 -0.9657305071 0.1424929748 +H -2.1457242045 0.4471596357 -1.4435021764 +H -1.6651729263 -0.6089013624 1.3622350814 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0127_xi_1.0705_qNH_2.047_qOH_0.976.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0127_xi_1.0705_qNH_2.047_qOH_0.976.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d26e9cf2ba5023db1eec621f2e505121a26f1165 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0127_xi_1.0705_qNH_2.047_qOH_0.976.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=127 xi=1.07047113 q_nh=2.04682589 q_oh=0.97635476 +C 1.5360982021 0.0965186740 -0.0588543089 +O 0.2788536575 0.3109397286 -0.7097119160 +C -0.8556213614 -0.0077114726 -0.0773381678 +O -0.7125587184 -0.4850781827 1.1720975098 +N -2.0437195106 0.0958128103 -0.5083806302 +H 1.6034694446 0.6626491282 0.8740065902 +H 2.2916295364 0.4547036619 -0.7615732289 +H 1.7005432339 -0.9653376973 0.1447078381 +H -2.1394055776 0.4530859507 -1.4468990637 +H -1.6592889066 -0.6155826012 1.3719453773 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0128_xi_1.0884_qNH_2.064_qOH_0.975.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0128_xi_1.0884_qNH_2.064_qOH_0.975.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b294efd6cf2d20c2bc240dac26cf38b6648ae047 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0128_xi_1.0884_qNH_2.064_qOH_0.975.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=128 xi=1.08843308 q_nh=2.06366373 q_oh=0.97523065 +C 1.5373687918 0.0928898902 -0.0546456187 +O 0.2804140812 0.3074936473 -0.7058018508 +C -0.8549267020 -0.0087281240 -0.0728853529 +O -0.7077712611 -0.4844518513 1.1767844575 +N -2.0410470964 0.0894647611 -0.5098607811 +H 1.6056300475 0.6603343220 0.8773780321 +H 2.2931470782 0.4494055866 -0.7579334445 +H 1.7011093253 -0.9687994386 0.1505009919 +H -2.1292103487 0.4464249615 -1.4496466506 +H -1.6500336451 -0.6214339990 1.3876216078 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0129_xi_1.0997_qNH_2.075_qOH_0.975.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0129_xi_1.0997_qNH_2.075_qOH_0.975.xyz new file mode 100644 index 0000000000000000000000000000000000000000..244d618a4c0598f2fd4770cec6791d7e797a1e39 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0129_xi_1.0997_qNH_2.075_qOH_0.975.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=129 xi=1.09967127 q_nh=2.07457448 q_oh=0.97490320 +C 1.5315340469 0.0969154990 -0.0588935444 +O 0.2752613958 0.3112513565 -0.7107662990 +C -0.8597455725 -0.0056605588 -0.0774377263 +O -0.7088080272 -0.4842501748 1.1707689741 +N -2.0451156252 0.0984807799 -0.5146147010 +H 1.5992450380 0.6656869338 0.8724062899 +H 2.2872463092 0.4523288653 -0.7625963057 +H 1.6943342575 -0.9645954782 0.1480147262 +H -2.1251554405 0.4500308421 -1.4576027480 +H -1.6487963820 -0.6201880647 1.3907213342 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0130_xi_1.1108_qNH_2.086_qOH_0.975.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0130_xi_1.1108_qNH_2.086_qOH_0.975.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bf24a5962d537f87959bf09cab79f0e24632fec7 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0130_xi_1.1108_qNH_2.086_qOH_0.975.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=130 xi=1.11082630 q_nh=2.08557884 q_oh=0.97475254 +C 1.5291384984 0.0971430826 -0.0589865633 +O 0.2736859457 0.3081417871 -0.7127987975 +C -0.8611329860 -0.0062566113 -0.0777310924 +O -0.7065988911 -0.4829702541 1.1707923258 +N -2.0455889568 0.1021370185 -0.5158567940 +H 1.5960942980 0.6713287238 0.8690327210 +H 2.2848935390 0.4483516904 -0.7645364829 +H 1.6910656361 -0.9632742973 0.1543195696 +H -2.1178912480 0.4560440898 -1.4591703566 +H -1.6436658353 -0.6306452295 1.3949354704 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0131_xi_1.1202_qNH_2.095_qOH_0.975.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0131_xi_1.1202_qNH_2.095_qOH_0.975.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c380fdc13a6a63124b4c5906aad7a32918097bd4 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0131_xi_1.1202_qNH_2.095_qOH_0.975.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=131 xi=1.12019494 q_nh=2.09536146 q_oh=0.97516652 +C 1.5268529673 0.0975548639 -0.0590866729 +O 0.2723794039 0.3020394735 -0.7161219436 +C -0.8620825344 -0.0109904609 -0.0796535784 +O -0.7042001370 -0.4843108398 1.1698817178 +N -2.0458103293 0.0991708237 -0.5190641230 +H 1.5912514255 0.6784676731 0.8649337855 +H 2.2826275797 0.4449157482 -0.7662862729 +H 1.6896625328 -0.9611692778 0.1621992501 +H -2.1112167576 0.4704020472 -1.4573287727 +H -1.6394641509 -0.6360800509 1.4005266102 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0132_xi_1.1325_qNH_2.107_qOH_0.975.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0132_xi_1.1325_qNH_2.107_qOH_0.975.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b9f268541c2b9ffb0044dde46dce5b0bcc1d3ee5 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0132_xi_1.1325_qNH_2.107_qOH_0.975.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=132 xi=1.13251167 q_nh=2.10712758 q_oh=0.97461591 +C 1.5243715807 0.0976407059 -0.0591677346 +O 0.2706294819 0.3021954387 -0.7167862257 +C -0.8636979203 -0.0099925487 -0.0794744469 +O -0.7019737649 -0.4856877090 1.1687557893 +N -2.0462066177 0.1020295158 -0.5210775648 +H 1.5887829022 0.6802147288 0.8638739277 +H 2.2801901991 0.4433049503 -0.7669504878 +H 1.6859627839 -0.9607628295 0.1641047826 +H -2.1038993890 0.4716354441 -1.4606034808 +H -1.6341592558 -0.6405776964 1.4073254411 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0133_xi_1.1449_qNH_2.119_qOH_0.974.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0133_xi_1.1449_qNH_2.119_qOH_0.974.xyz new file mode 100644 index 0000000000000000000000000000000000000000..1c311ec8f8d0578da5132873c490b958697fe60b --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0133_xi_1.1449_qNH_2.119_qOH_0.974.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=133 xi=1.14491302 q_nh=2.11884631 q_oh=0.97393330 +C 1.5219497919 0.0977194306 -0.0592645994 +O 0.2688595981 0.3033589654 -0.7170356474 +C -0.8653636398 -0.0074629753 -0.0787452069 +O -0.7000244268 -0.4855592242 1.1681645255 +N -2.0465767627 0.1033993856 -0.5236203588 +H 1.5871430079 0.6813519734 0.8630089608 +H 2.2778318079 0.4414353737 -0.7676991877 +H 1.6816417339 -0.9606921714 0.1655156197 +H -2.0967275299 0.4724712454 -1.4640432512 +H -1.6287335804 -0.6460220031 1.4137191454 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0134_xi_1.1577_qNH_2.131_qOH_0.973.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0134_xi_1.1577_qNH_2.131_qOH_0.973.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0875c7bb1b5abf29bfe23122a6ccb1d30713f268 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0134_xi_1.1577_qNH_2.131_qOH_0.973.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=134 xi=1.15768299 q_nh=2.13092621 q_oh=0.97324322 +C 1.5194963251 0.0977689863 -0.0593480299 +O 0.2670427121 0.3049280140 -0.7170966613 +C -0.8670247403 -0.0062985959 -0.0785140186 +O -0.6979777824 -0.4877809822 1.1666234533 +N -2.0469551873 0.1063737764 -0.5256826501 +H 1.5850293689 0.6813973403 0.8630059775 +H 2.2753659630 0.4410053353 -0.7678291773 +H 1.6778655790 -0.9607888466 0.1654381033 +H -2.0894233642 0.4715243228 -1.4682685841 +H -1.6234188738 -0.6481293503 1.4216715872 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0135_xi_1.1697_qNH_2.143_qOH_0.973.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0135_xi_1.1697_qNH_2.143_qOH_0.973.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a877263c389d781d68e654db2292b9aacd1a29b1 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0135_xi_1.1697_qNH_2.143_qOH_0.973.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=135 xi=1.16969493 q_nh=2.14251619 q_oh=0.97282125 +C 1.5170956557 0.0979430671 -0.0593849299 +O 0.2653224191 0.3053864052 -0.7175901466 +C -0.8685848070 -0.0063328946 -0.0787074203 +O -0.6958568738 -0.4904322174 1.1649410265 +N -2.0474092043 0.1092324245 -0.5276318010 +H 1.5824689186 0.6821362810 0.8626502649 +H 2.2729489024 0.4405101273 -0.7679742007 +H 1.6746536043 -0.9606050461 0.1660527206 +H -2.0822792515 0.4720346977 -1.4717753292 +H -1.6183593634 -0.6498728447 1.4294198158 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0136_xi_1.1817_qNH_2.154_qOH_0.972.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0136_xi_1.1817_qNH_2.154_qOH_0.972.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c87eeb62eef580bf5afe71be67e795f95cfc3a9f --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0136_xi_1.1817_qNH_2.154_qOH_0.972.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=136 xi=1.18174959 q_nh=2.15423399 q_oh=0.97248440 +C 1.5146770418 0.0979819676 -0.0594675799 +O 0.2635524239 0.3061687163 -0.7179884862 +C -0.8702477733 -0.0048140665 -0.0783123189 +O -0.6938502108 -0.4903431029 1.1643540338 +N -2.0477613580 0.1107882317 -0.5301448861 +H 1.5805919823 0.6834131137 0.8617576631 +H 2.2705502601 0.4387904848 -0.7686735949 +H 1.6707433759 -0.9604261221 0.1676113267 +H -2.0752297106 0.4734188587 -1.4750358318 +H -1.6130260313 -0.6549780813 1.4358996743 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0137_xi_1.1938_qNH_2.166_qOH_0.972.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0137_xi_1.1938_qNH_2.166_qOH_0.972.xyz new file mode 100644 index 0000000000000000000000000000000000000000..be5256afdaa6816693091126883c638c9b9a7a4d --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0137_xi_1.1938_qNH_2.166_qOH_0.972.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=137 xi=1.19382775 q_nh=2.16598732 q_oh=0.97215957 +C 1.5122199234 0.0981669503 -0.0595630429 +O 0.2617441667 0.3075721399 -0.7180838902 +C -0.8718335974 -0.0045127899 -0.0783861820 +O -0.6917944091 -0.4929741993 1.1626551512 +N -2.0482010120 0.1151805753 -0.5315458675 +H 1.5783399838 0.6833689359 0.8618331251 +H 2.2680863774 0.4386066771 -0.7687176998 +H 1.6672869107 -0.9604450152 0.1674763912 +H -2.0679407201 0.4717676005 -1.4794184339 +H -1.6079076235 -0.6567308747 1.4437504488 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0138_xi_1.2057_qNH_2.178_qOH_0.972.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0138_xi_1.2057_qNH_2.178_qOH_0.972.xyz new file mode 100644 index 0000000000000000000000000000000000000000..22f0a72f8fc7aeefde1e07281604250ccee21d3d --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0138_xi_1.2057_qNH_2.178_qOH_0.972.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=138 xi=1.20571241 q_nh=2.17759610 q_oh=0.97188369 +C 1.5098657318 0.0982726755 -0.0596001532 +O 0.2602383749 0.3036500954 -0.7202642033 +C -0.8732525003 -0.0065412281 -0.0793810265 +O -0.6900902697 -0.4899783679 1.1632148489 +N -2.0485945469 0.1150058651 -0.5346892156 +H 1.5750147732 0.6889446166 0.8583581787 +H 2.2657435411 0.4345669989 -0.7705359247 +H 1.6647194014 -0.9588971160 0.1740336211 +H -2.0613261676 0.4814628839 -1.4793821416 +H -1.6023183379 -0.6664864234 1.4482460162 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0139_xi_1.2186_qNH_2.190_qOH_0.971.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0139_xi_1.2186_qNH_2.190_qOH_0.971.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4a35b3c95ccf4334397933316e20d3d4aa4503f0 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0139_xi_1.2186_qNH_2.190_qOH_0.971.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=139 xi=1.21855101 q_nh=2.18998523 q_oh=0.97143423 +C 1.5073822816 0.0984792333 -0.0596716114 +O 0.2584236929 0.3038756895 -0.7208182533 +C -0.8748865519 -0.0077149958 -0.0800987193 +O -0.6880923442 -0.4924659479 1.1615033026 +N -2.0488940828 0.1160813504 -0.5376753423 +H 1.5721663372 0.6897823557 0.8579596293 +H 2.2632599304 0.4339771771 -0.7707684466 +H 1.6617808751 -0.9585467183 0.1750697146 +H -2.0542773505 0.4841800417 -1.4821847381 +H -1.5968627877 -0.6676481856 1.4566844645 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0140_xi_1.2311_qNH_2.202_qOH_0.971.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0140_xi_1.2311_qNH_2.202_qOH_0.971.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3e82887bbf0d3bba86453be74084ced7a5ec4ee3 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0140_xi_1.2311_qNH_2.202_qOH_0.971.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=140 xi=1.23112712 q_nh=2.20221896 q_oh=0.97109184 +C 1.5049370917 0.0986374525 -0.0597162993 +O 0.2567181318 0.3031122436 -0.7217759729 +C -0.8764791107 -0.0087447230 -0.0808060294 +O -0.6861988788 -0.4930819377 1.1605299687 +N -2.0491129488 0.1144908488 -0.5416851063 +H 1.5693665587 0.6920353000 0.8566274540 +H 2.2609084122 0.4320950875 -0.7714559520 +H 1.6587642489 -0.9578741858 0.1777256447 +H -2.0476015957 0.4903054115 -1.4835552038 +H -1.5913019093 -0.6709754975 1.4641114962 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0141_xi_1.2428_qNH_2.214_qOH_0.971.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0141_xi_1.2428_qNH_2.214_qOH_0.971.xyz new file mode 100644 index 0000000000000000000000000000000000000000..adad175e7b8e783fbd56c89f61e8dbaaed7da8c8 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0141_xi_1.2428_qNH_2.214_qOH_0.971.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=141 xi=1.24280910 q_nh=2.21383506 q_oh=0.97102597 +C 1.5025302371 0.0989614956 -0.0597400061 +O 0.2551156022 0.3008172926 -0.7234071868 +C -0.8779119577 -0.0113137522 -0.0820932616 +O -0.6842061648 -0.4944090128 1.1593332163 +N -2.0497009136 0.1199793141 -0.5424715016 +H 1.5657644034 0.6955186709 0.8546639079 +H 2.2585717255 0.4300548425 -0.7723110093 +H 1.6563563618 -0.9566602857 0.1817514139 +H -2.0406582035 0.4936154783 -1.4860722426 +H -1.5858610904 -0.6765640433 1.4703466699 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0142_xi_1.2562_qNH_2.227_qOH_0.971.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0142_xi_1.2562_qNH_2.227_qOH_0.971.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e54d36420de55cd6e8b2faf8c9ab53d9b08ab765 --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0142_xi_1.2562_qNH_2.227_qOH_0.971.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=142 xi=1.25620015 q_nh=2.22675449 q_oh=0.97055434 +C 1.4999920409 0.0990212889 -0.0597872091 +O 0.2532866245 0.3008770866 -0.7239390536 +C -0.8797003761 -0.0115039748 -0.0824411088 +O -0.6824693153 -0.4948371074 1.1583612165 +N -2.0500229282 0.1208538401 -0.5458436376 +H 1.5632849325 0.6968516533 0.8538372184 +H 2.2560999915 0.4286805734 -0.7727747470 +H 1.6531490407 -0.9563048462 0.1833627722 +H -2.0336763464 0.4966794086 -1.4886869449 +H -1.5799436641 -0.6803179226 1.4779114940 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0143_xi_1.2692_qNH_2.239_qOH_0.970.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0143_xi_1.2692_qNH_2.239_qOH_0.970.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d7857481304a9881ea9a3ea7d16994a722060a6e --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0143_xi_1.2692_qNH_2.239_qOH_0.970.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=143 xi=1.26921856 q_nh=2.23934924 q_oh=0.97013068 +C 1.4975593498 0.0991284428 -0.0597942657 +O 0.2515303921 0.3015453825 -0.7242638170 +C -0.8813990391 -0.0118059226 -0.0829145201 +O -0.6806767009 -0.4966734741 1.1567959743 +N -2.0502162569 0.1196422753 -0.5499788825 +H 1.5607975639 0.6971503536 0.8536950803 +H 2.2536277238 0.4280977675 -0.7728456188 +H 1.6501334829 -0.9561728165 0.1838735259 +H -2.0270981067 0.5001291816 -1.4910205515 +H -1.5742584087 -0.6810411901 1.4864530752 diff --git a/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0144_xi_1.2824_qNH_2.252_qOH_0.970.xyz b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0144_xi_1.2824_qNH_2.252_qOH_0.970.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0b5b3bfe65e7e98271bba75f8275d071640c866f --- /dev/null +++ b/orca_wb97x_631gd_glycine_pt_mep_145/xyz/mep_0144_xi_1.2824_qNH_2.252_qOH_0.970.xyz @@ -0,0 +1,12 @@ +10 +split=test sample_id=5 rxn=rxn1961 frame_id=144 xi=1.28240075 q_nh=2.25210097 q_oh=0.96970022 +C 1.4998320562 0.0921722223 -0.0531897044 +O 0.2522920898 0.3056666513 -0.7106258723 +C -0.8786242198 -0.0155590614 -0.0694112838 +O -0.6704853985 -0.5188881528 1.1617716198 +N -2.0474610641 0.1220663174 -0.5342583429 +H 1.5671856352 0.6781290902 0.8678050208 +H 2.2537580165 0.4288616720 -0.7647143908 +H 1.6512059200 -0.9664593222 0.1763540111 +H -2.0201441097 0.5145914244 -1.4706180072 +H -1.5590393216 -0.7038651467 1.5032009130