frag4_nonconverged_GFN1xTB_30Mar23_info

mol.py

import numpy as np


frag_xyzs = np.array([[102.03008667, -77.33514595,  44.57485538],
        [ 99.65658985, -77.26144387,  43.65834073],
        [102.78030668, -78.90551067,  46.11687176],
        [ 99.16147968, -75.90084606,  42.40922957],
        [ 97.7082857 , -79.11715906,  44.29706687],
        [ 97.61757822, -79.23053801,  46.3549798 ],
        [ 95.08156052, -78.22898554,  43.37487894],
        [ 98.35645889, -81.78544979,  43.35031519],
        [ 94.56755626, -76.50366911,  44.380216  ],
        [ 95.17037932, -77.72632062,  41.37555139],
        [ 93.00853088, -80.24721439,  43.72448085],
        [ 99.12935757, -81.9763154 ,  40.94658134],
        [ 98.14292181, -83.57502486,  44.80918244],
        [ 93.2844307 , -81.61726285,  42.20702823],
        [ 93.26553661, -81.30356765,  45.47625692],
        [ 90.29299412, -79.26455602,  43.47881445],
        [ 99.24840979, -80.39461135,  39.87699646],
        [ 99.79075878, -84.32713355,  39.65400873],
        [ 89.98874956, -77.4844316 ,  44.47281217],
        [ 89.92449813, -78.88472069,  41.48704525],
        [ 88.45996481, -81.25065555,  44.15911696],
        [ 98.20149997, -85.62348714,  39.84676303],
        [100.11579332, -83.67706447,  36.84965678],
        [102.13779955, -85.65560925,  40.73871393],
        [ 87.65493681, -82.14260645,  42.67757103],
        [ 87.89115256, -82.07646633,  46.50048806],
        [ 98.33189153, -82.89661104,  36.16557689],
        [101.51608241, -82.17095839,  36.6890318 ],
        [100.89058069, -85.83324684,  35.07331334],
        [103.90658464, -84.17406333,  41.78751243],
        [102.28141913, -87.96863202,  40.59509435],
        [ 86.27732639, -84.00966097,  46.75560151],
        [ 88.88892765, -81.04468043,  48.59430409],
        [102.53275159, -86.85369339,  35.78574157],
        [ 99.3844674 , -87.22218938,  34.91457705],
        [101.52552585, -84.75043033,  32.48060977],
        [103.67603495, -82.27867127,  41.72893066],
        [106.1496899 , -85.07735356,  43.11598813],
        [ 85.49309558, -84.82790979,  45.22114348],
        [ 85.82379619, -84.66161154,  48.49225727],
        [ 90.09646244, -79.57447385,  48.44501484],
        [ 88.44862547, -81.71742098,  50.32529378],
        [103.79887175, -84.79956505,  31.85133067],
        [ 99.76052536, -83.83958534,  31.18992586],
        [106.92258858, -86.68361777,  42.07664028],
        [108.14524009, -82.95141182,  43.14244418],
        [105.5544216 , -86.01465459,  45.80128786],
        [107.23438789, -81.18262674,  43.68668546],
        [109.54363328, -83.28400112,  44.61643174],
        [109.47371578, -82.57913846,  40.5686383 ],
        [103.82343912, -84.70129561,  47.11653914],
        [106.65046614, -87.90249189,  46.5987539 ],
        [108.11311077, -82.67928938,  39.02284094],
        [110.27873658, -80.68562788,  40.48927016],
        [111.63556422, -84.4405125 ,  40.10565385],
        [103.01085636, -83.17062217,  46.31340343],
        [102.986289  , -85.30411866,  49.68089797],
        [111.65068093, -85.69340464,  37.91735297],
        [113.31741919, -84.70129561,  41.67790726],
        [104.65869333, -85.6461586 ,  50.83173968],
        [101.59356187, -83.01377457,  50.74670187],
        [110.24850315, -85.45341151,  36.64745543],
        [113.0717528 , -86.91416745,  37.52995929],
        [ 99.91548427, -82.55645978,  49.64121029],
        [102.8105401 , -81.35647974,  50.73536253],
        [101.00396684, -83.33880911,  52.68745127]])
frag_charge = 0
frag_atom_nums = np.array([6, 7, 8, 1, 6, 1, 6, 6, 1, 1, 6, 7, 8, 1, 1, 6, 1, 6, 1, 1, 7, 1,
        6, 6, 1, 6, 1, 1, 6, 7, 8, 7, 7, 1, 1, 6, 1, 6, 1, 1, 1, 1, 8, 8,
        1, 6, 6, 1, 1, 6, 7, 8, 1, 1, 6, 1, 6, 7, 8, 1, 6, 1, 1, 1, 1, 1])