In [1]:
import sys, os, re, time
import numpy as np
import platform
import notebook
import ase
from ASE_db_tools import *
import matplotlib.pyplot as plt
from IPython.display import Markdown, display
from tabulate import tabulate
%matplotlib inline

print("Date     : " + time.strftime("%d/%m/%Y  %H:%M"))
print("Python   : " + platform.python_version())
print("OS       : " + str(platform.dist()))
print("Notebook : " + notebook.__version__)
print("ASE      : " + ase.__version__)
Date     : 31/03/2018  06:04
Python   : 3.5.2
OS       : ('Ubuntu', '16.04', 'xenial')
Notebook : 5.4.1
ASE      : 3.16.0

Select database (dbname), index (row_id) and supply core_charges

In [2]:
# Database name
dbname= "IJQC.116.db"

# Index in the database
row_id= 1

# Core charges
core_charges= {"H": 1., "O": 6., "W": -2., "Al": 3., "N": 5.}        # Al(NO3)3.9H2O
#core_charges= {"H": 1., "O": 6., "W": -2., "Mg": 10., "S": 6.}      # MgSO4.11H2O, MgSO4.7H2O
#core_charges= {"H": 1., "O": 6., "W": -2., "Na":  1., "C": 4.}      # Na2CO3.10H2O

structure= db_read_row(dbname,row_id)
display(Markdown("# " + structure.row.name ))

Al(NO3)3.9H2O

In [3]:
#=============================================================
prop_H2O_wannier_dipoles(structure,core_charges)
  Origin at atom idx: 88  core_charge: 6.0
============================================
idx:  213   Chg: -2.0   dist: 0.478127
idx:  286   Chg: -2.0   dist: 0.293650
idx:    5   Chg:  1.0   dist: 1.000710
idx:  302   Chg: -2.0   dist: 0.479148
idx:  337   Chg: -2.0   dist: 0.359560
idx:    4   Chg:  1.0   dist: 0.999393
============================================
  Total Dipole= 3.9117 [Debye]

  Origin at atom idx: 89  core_charge: 6.0
============================================
idx:  216   Chg: -2.0   dist: 0.476841
idx:  321   Chg: -2.0   dist: 0.346220
idx:  362   Chg: -2.0   dist: 0.473380
idx:  385   Chg: -2.0   dist: 0.309970
idx:    6   Chg:  1.0   dist: 1.008513
idx:    7   Chg:  1.0   dist: 1.005884
============================================
  Total Dipole= 4.2434 [Debye]

  Origin at atom idx: 90  core_charge: 6.0
============================================
idx:  188   Chg: -2.0   dist: 0.481985
idx:  206   Chg: -2.0   dist: 0.471671
idx:  336   Chg: -2.0   dist: 0.292534
idx:  404   Chg: -2.0   dist: 0.363426
idx:    8   Chg:  1.0   dist: 0.994536
idx:    9   Chg:  1.0   dist: 1.014367
============================================
  Total Dipole= 3.9884 [Debye]

  Origin at atom idx: 91  core_charge: 6.0
============================================
idx:  349   Chg: -2.0   dist: 0.475838
idx:  378   Chg: -2.0   dist: 0.371750
idx:  392   Chg: -2.0   dist: 0.286843
idx:  428   Chg: -2.0   dist: 0.478127
idx:   10   Chg:  1.0   dist: 1.002876
idx:   11   Chg:  1.0   dist: 1.006199
============================================
  Total Dipole= 4.0216 [Debye]

  Origin at atom idx: 92  core_charge: 6.0
============================================
idx:  225   Chg: -2.0   dist: 0.470393
idx:  257   Chg: -2.0   dist: 0.298129
idx:  338   Chg: -2.0   dist: 0.357852
idx:  406   Chg: -2.0   dist: 0.475414
idx:   12   Chg:  1.0   dist: 1.013864
idx:   13   Chg:  1.0   dist: 1.002436
============================================
  Total Dipole= 4.2681 [Debye]

  Origin at atom idx: 93  core_charge: 6.0
============================================
idx:  318   Chg: -2.0   dist: 0.473333
idx:  330   Chg: -2.0   dist: 0.289624
idx:  394   Chg: -2.0   dist: 0.482156
idx:  414   Chg: -2.0   dist: 0.372823
idx:   14   Chg:  1.0   dist: 0.994925
idx:   15   Chg:  1.0   dist: 1.010736
============================================
  Total Dipole= 4.0674 [Debye]

  Origin at atom idx: 94  core_charge: 6.0
============================================
idx:  228   Chg: -2.0   dist: 0.351342
idx:  289   Chg: -2.0   dist: 0.484676
idx:  347   Chg: -2.0   dist: 0.489517
idx:  398   Chg: -2.0   dist: 0.348581
idx:   17   Chg:  1.0   dist: 0.993212
idx:   16   Chg:  1.0   dist: 1.002251
============================================
  Total Dipole= 3.5975 [Debye]

  Origin at atom idx: 95  core_charge: 6.0
============================================
idx:  348   Chg: -2.0   dist: 0.347244
idx:  388   Chg: -2.0   dist: 0.351838
idx:  396   Chg: -2.0   dist: 0.492783
idx:  424   Chg: -2.0   dist: 0.483724
idx:   18   Chg:  1.0   dist: 1.000119
idx:   19   Chg:  1.0   dist: 0.989474
============================================
  Total Dipole= 3.5060 [Debye]

  Origin at atom idx: 96  core_charge: 6.0
============================================
idx:  272   Chg: -2.0   dist: 0.497303
idx:  344   Chg: -2.0   dist: 0.331875
idx:  377   Chg: -2.0   dist: 0.491582
idx:  386   Chg: -2.0   dist: 0.342630
idx:   20   Chg:  1.0   dist: 0.979581
idx:   21   Chg:  1.0   dist: 0.991504
============================================
  Total Dipole= 3.2690 [Debye]

  Origin at atom idx: 106  core_charge: 6.0
============================================
idx:  204   Chg: -2.0   dist: 0.359563
idx:  229   Chg: -2.0   dist: 0.478132
idx:  335   Chg: -2.0   dist: 0.293643
idx:  352   Chg: -2.0   dist: 0.479147
idx:   22   Chg:  1.0   dist: 0.999399
idx:   23   Chg:  1.0   dist: 1.000710
============================================
  Total Dipole= 3.9116 [Debye]

  Origin at atom idx: 107  core_charge: 6.0
============================================
idx:  189   Chg: -2.0   dist: 0.309963
idx:  223   Chg: -2.0   dist: 0.473382
idx:  230   Chg: -2.0   dist: 0.476841
idx:  340   Chg: -2.0   dist: 0.346224
idx:   24   Chg:  1.0   dist: 1.008516
idx:   25   Chg:  1.0   dist: 1.005876
============================================
  Total Dipole= 4.2434 [Debye]

  Origin at atom idx: 108  core_charge: 6.0
============================================
idx:  282   Chg: -2.0   dist: 0.471667
idx:  304   Chg: -2.0   dist: 0.481988
idx:  307   Chg: -2.0   dist: 0.363427
idx:  423   Chg: -2.0   dist: 0.292535
idx:   26   Chg:  1.0   dist: 0.994548
idx:   27   Chg:  1.0   dist: 1.014367
============================================
  Total Dipole= 3.9885 [Debye]

  Origin at atom idx: 109  core_charge: 6.0
============================================
idx:  409   Chg: -2.0   dist: 0.478128
idx:  434   Chg: -2.0   dist: 0.286838
idx:   28   Chg:  1.0   dist: 1.002876
idx:   29   Chg:  1.0   dist: 1.006199
idx:  334   Chg: -2.0   dist: 0.371753
idx:  442   Chg: -2.0   dist: 0.475837
============================================
  Total Dipole= 4.0216 [Debye]

  Origin at atom idx: 110  core_charge: 6.0
============================================
idx:  200   Chg: -2.0   dist: 0.475417
idx:  278   Chg: -2.0   dist: 0.357852
idx:  315   Chg: -2.0   dist: 0.298128
idx:  441   Chg: -2.0   dist: 0.470391
idx:   30   Chg:  1.0   dist: 1.013864
idx:   31   Chg:  1.0   dist: 1.002440
============================================
  Total Dipole= 4.2680 [Debye]

  Origin at atom idx: 111  core_charge: 6.0
============================================
idx:  221   Chg: -2.0   dist: 0.482157
idx:  294   Chg: -2.0   dist: 0.473337
idx:  312   Chg: -2.0   dist: 0.289628
idx:  327   Chg: -2.0   dist: 0.372815
idx:   32   Chg:  1.0   dist: 0.994925
idx:   33   Chg:  1.0   dist: 1.010734
============================================
  Total Dipole= 4.0672 [Debye]

  Origin at atom idx: 112  core_charge: 6.0
============================================
idx:  222   Chg: -2.0   dist: 0.484679
idx:  231   Chg: -2.0   dist: 0.351337
idx:  296   Chg: -2.0   dist: 0.348584
idx:  351   Chg: -2.0   dist: 0.489516
idx:   34   Chg:  1.0   dist: 1.002256
idx:   35   Chg:  1.0   dist: 0.993213
============================================
  Total Dipole= 3.5974 [Debye]

  Origin at atom idx: 113  core_charge: 6.0
============================================
idx:  203   Chg: -2.0   dist: 0.492789
idx:  310   Chg: -2.0   dist: 0.483725
idx:  322   Chg: -2.0   dist: 0.347240
idx:  384   Chg: -2.0   dist: 0.351835
idx:   36   Chg:  1.0   dist: 1.000119
idx:   37   Chg:  1.0   dist: 0.989474
============================================
  Total Dipole= 3.5058 [Debye]

  Origin at atom idx: 114  core_charge: 6.0
============================================
idx:  214   Chg: -2.0   dist: 0.491577
idx:  305   Chg: -2.0   dist: 0.331875
idx:  346   Chg: -2.0   dist: 0.342633
idx:  373   Chg: -2.0   dist: 0.497305
idx:   38   Chg:  1.0   dist: 0.979581
idx:   39   Chg:  1.0   dist: 0.991498
============================================
  Total Dipole= 3.2690 [Debye]

  Origin at atom idx: 124  core_charge: 6.0
============================================
idx:  195   Chg: -2.0   dist: 0.293644
idx:  205   Chg: -2.0   dist: 0.478130
idx:   40   Chg:  1.0   dist: 0.999399
idx:   41   Chg:  1.0   dist: 1.000712
idx:  285   Chg: -2.0   dist: 0.479149
idx:  415   Chg: -2.0   dist: 0.359562
============================================
  Total Dipole= 3.9117 [Debye]

  Origin at atom idx: 125  core_charge: 6.0
============================================
idx:  187   Chg: -2.0   dist: 0.476837
idx:  300   Chg: -2.0   dist: 0.309967
idx:  325   Chg: -2.0   dist: 0.346225
idx:  339   Chg: -2.0   dist: 0.473382
idx:   42   Chg:  1.0   dist: 1.008516
idx:   43   Chg:  1.0   dist: 1.005876
============================================
  Total Dipole= 4.2435 [Debye]

  Origin at atom idx: 126  core_charge: 6.0
============================================
idx:  220   Chg: -2.0   dist: 0.471672
idx:  277   Chg: -2.0   dist: 0.481988
idx:  292   Chg: -2.0   dist: 0.363426
idx:  374   Chg: -2.0   dist: 0.292530
idx:   44   Chg:  1.0   dist: 0.994545
idx:   45   Chg:  1.0   dist: 1.014367
============================================
  Total Dipole= 3.9883 [Debye]

  Origin at atom idx: 127  core_charge: 6.0
============================================
idx:  190   Chg: -2.0   dist: 0.478130
idx:  219   Chg: -2.0   dist: 0.475839
idx:  332   Chg: -2.0   dist: 0.371750
idx:  361   Chg: -2.0   dist: 0.286838
idx:   46   Chg:  1.0   dist: 1.002876
idx:   47   Chg:  1.0   dist: 1.006199
============================================
  Total Dipole= 4.0215 [Debye]

  Origin at atom idx: 128  core_charge: 6.0
============================================
idx:  226   Chg: -2.0   dist: 0.475408
idx:  298   Chg: -2.0   dist: 0.470394
idx:  343   Chg: -2.0   dist: 0.298130
idx:  397   Chg: -2.0   dist: 0.357856
idx:   48   Chg:  1.0   dist: 1.013866
idx:   49   Chg:  1.0   dist: 1.002431
============================================
  Total Dipole= 4.2681 [Debye]

  Origin at atom idx: 129  core_charge: 6.0
============================================
idx:  299   Chg: -2.0   dist: 0.482157
idx:  323   Chg: -2.0   dist: 0.372819
idx:  364   Chg: -2.0   dist: 0.473333
idx:  370   Chg: -2.0   dist: 0.289627
idx:   50   Chg:  1.0   dist: 0.994925
idx:   51   Chg:  1.0   dist: 1.010734
============================================
  Total Dipole= 4.0673 [Debye]

  Origin at atom idx: 130  core_charge: 6.0
============================================
idx:  291   Chg: -2.0   dist: 0.489513
idx:  350   Chg: -2.0   dist: 0.484678
idx:  371   Chg: -2.0   dist: 0.348583
idx:  421   Chg: -2.0   dist: 0.351341
idx:   52   Chg:  1.0   dist: 1.002256
idx:   53   Chg:  1.0   dist: 0.993212
============================================
  Total Dipole= 3.5975 [Debye]

  Origin at atom idx: 131  core_charge: 6.0
============================================
idx:  163   Chg: -2.0   dist: 0.351837
idx:  202   Chg: -2.0   dist: 0.483728
idx:  319   Chg: -2.0   dist: 0.492780
idx:  342   Chg: -2.0   dist: 0.347244
idx:   54   Chg:  1.0   dist: 1.000119
idx:   55   Chg:  1.0   dist: 0.989465
============================================
  Total Dipole= 3.5060 [Debye]

  Origin at atom idx: 132  core_charge: 6.0
============================================
idx:  212   Chg: -2.0   dist: 0.491578
idx:  248   Chg: -2.0   dist: 0.497302
idx:  268   Chg: -2.0   dist: 0.342633
idx:  403   Chg: -2.0   dist: 0.331877
idx:   56   Chg:  1.0   dist: 0.979581
idx:   57   Chg:  1.0   dist: 0.991504
============================================
  Total Dipole= 3.2691 [Debye]

  Origin at atom idx: 142  core_charge: 6.0
============================================
idx:  207   Chg: -2.0   dist: 0.479151
idx:  246   Chg: -2.0   dist: 0.478130
idx:  329   Chg: -2.0   dist: 0.359556
idx:  345   Chg: -2.0   dist: 0.293650
idx:   58   Chg:  1.0   dist: 0.999393
idx:   59   Chg:  1.0   dist: 1.000715
============================================
  Total Dipole= 3.9116 [Debye]

  Origin at atom idx: 143  core_charge: 6.0
============================================
idx:  201   Chg: -2.0   dist: 0.473383
idx:  274   Chg: -2.0   dist: 0.309970
idx:  401   Chg: -2.0   dist: 0.476833
idx:  419   Chg: -2.0   dist: 0.346224
idx:   60   Chg:  1.0   dist: 1.008516
idx:   61   Chg:  1.0   dist: 1.005870
============================================
  Total Dipole= 4.2435 [Debye]

  Origin at atom idx: 144  core_charge: 6.0
============================================
idx:  301   Chg: -2.0   dist: 0.481984
idx:  320   Chg: -2.0   dist: 0.363428
idx:  333   Chg: -2.0   dist: 0.292537
idx:  413   Chg: -2.0   dist: 0.471669
idx:   62   Chg:  1.0   dist: 0.994536
idx:   63   Chg:  1.0   dist: 1.014368
============================================
  Total Dipole= 3.9885 [Debye]

  Origin at atom idx: 145  core_charge: 6.0
============================================
idx:  217   Chg: -2.0   dist: 0.286832
idx:  358   Chg: -2.0   dist: 0.478132
idx:   65   Chg:  1.0   dist: 1.006202
idx:  331   Chg: -2.0   dist: 0.371754
idx:  420   Chg: -2.0   dist: 0.475839
idx:   64   Chg:  1.0   dist: 1.002876
============================================
  Total Dipole= 4.0215 [Debye]

  Origin at atom idx: 146  core_charge: 6.0
============================================
idx:  209   Chg: -2.0   dist: 0.475410
idx:  224   Chg: -2.0   dist: 0.298125
idx:  252   Chg: -2.0   dist: 0.470393
idx:  326   Chg: -2.0   dist: 0.357859
idx:   66   Chg:  1.0   dist: 1.013864
idx:   67   Chg:  1.0   dist: 1.002427
============================================
  Total Dipole= 4.2681 [Debye]

  Origin at atom idx: 147  core_charge: 6.0
============================================
idx:  308   Chg: -2.0   dist: 0.482157
idx:  360   Chg: -2.0   dist: 0.289627
idx:  379   Chg: -2.0   dist: 0.473329
idx:  380   Chg: -2.0   dist: 0.372823
idx:   68   Chg:  1.0   dist: 0.994925
idx:   69   Chg:  1.0   dist: 1.010726
============================================
  Total Dipole= 4.0674 [Debye]

  Origin at atom idx: 148  core_charge: 6.0
============================================
idx:  208   Chg: -2.0   dist: 0.484673
idx:  287   Chg: -2.0   dist: 0.351344
idx:  324   Chg: -2.0   dist: 0.348580
idx:  425   Chg: -2.0   dist: 0.489518
idx:   71   Chg:  1.0   dist: 0.993212
idx:   70   Chg:  1.0   dist: 1.002251
============================================
  Total Dipole= 3.5975 [Debye]

  Origin at atom idx: 149  core_charge: 6.0
============================================
idx:  199   Chg: -2.0   dist: 0.492785
idx:  232   Chg: -2.0   dist: 0.483730
idx:  309   Chg: -2.0   dist: 0.351837
idx:  341   Chg: -2.0   dist: 0.347239
idx:   72   Chg:  1.0   dist: 1.000119
idx:   73   Chg:  1.0   dist: 0.989479
============================================
  Total Dipole= 3.5058 [Debye]

  Origin at atom idx: 150  core_charge: 6.0
============================================
idx:  211   Chg: -2.0   dist: 0.497308
idx:  270   Chg: -2.0   dist: 0.491579
idx:  353   Chg: -2.0   dist: 0.331870
idx:  376   Chg: -2.0   dist: 0.342634
idx:   74   Chg:  1.0   dist: 0.979581
idx:   75   Chg:  1.0   dist: 0.991498
============================================
  Total Dipole= 3.2689 [Debye]

Out[3]:
{88: [array([-3.02923381,  2.46655442,  0.20299813])],
 89: [array([-1.69659655, -2.07146666, -3.29199891])],
 90: [array([-2.49556635, -2.58701062,  1.72831028])],
 91: [array([-3.3802184 ,  2.16315416,  0.26112024])],
 92: [array([-2.33286895, -1.53507373, -3.22764346])],
 93: [array([-1.26388107, -2.5276067 ,  2.92529232])],
 94: [array([ 1.2275097 , -2.06969332, -2.67421386])],
 95: [array([ 0.51025006, -2.67201754, -2.21175154])],
 96: [array([3.17010761, 0.38071436, 0.70112757])],
 106: [array([ 3.0290667 ,  2.46667364, -0.20300877])],
 107: [array([ 1.69664852, -2.07129769,  3.29198363])],
 108: [array([ 2.4955432 , -2.58712983, -1.72828723])],
 109: [array([ 3.38012671,  2.16332132, -0.26110172])],
 110: [array([ 2.33279748, -1.53495067,  3.22766633])],
 111: [array([ 1.26369288, -2.52738941, -2.9253075 ])],
 112: [array([-1.22758098, -2.06957238,  2.67423692])],
 113: [array([-0.51010212, -2.67180005,  2.21173685])],
 114: [array([-3.17017898,  0.38087709, -0.70110461])],
 124: [array([ 3.02917626, -2.46655644, -0.20299409])],
 125: [array([1.69673152, 2.07141671, 3.29200256])],
 126: [array([ 2.49546039,  2.58696067, -1.72830625])],
 127: [array([ 3.38006489, -2.16320383, -0.26111659])],
 128: [array([2.33300325, 1.53506998, 3.2276475 ])],
 129: [array([ 1.26377549,  2.52755675, -2.9252879 ])],
 130: [array([-1.22761527,  2.06964356,  2.67421799])],
 131: [array([-0.51035563,  2.6719671 ,  2.21175596])],
 132: [array([-3.17026122, -0.38076432, -0.70112344])],
 142: [array([-3.02917199, -2.46643521,  0.20301262])],
 143: [array([-1.69680222,  2.07153593, -3.2919795 ])],
 144: [array([-2.49560103,  2.58712791,  1.72829107])],
 145: [array([-3.37994399, -2.16332257,  0.26110537])],
 146: [array([-2.33290325,  1.5351892 , -3.22766229])],
 147: [array([-1.26379874,  2.52767596,  2.92531125])],
 148: [array([ 1.22742727,  2.06981071, -2.67423336])],
 149: [array([ 0.51033277,  2.67179793, -2.211733  ])],
 150: [array([ 3.17002528, -0.38092694,  0.70110816])]}
In [4]:
#=============================================================
prop_H2O_bader_dipoles(structure,core_charges)
  Origin at atom idx: 88 core_charge: 6.0
==========================================
idx:  164   Chg: -0.3572   dist: 0.999387
idx:  248   Chg: -7.3174   dist: 0.000008
idx:    5   Chg:  1.0000   dist: 1.000710
idx:  165   Chg: -0.3630   dist: 1.000718
idx:    4   Chg:  1.0000   dist: 0.999393
==========================================
  Total Dipole=  2.8789 [Debye]
  Total Charge= -0.0375 [e]

  Origin at atom idx: 89 core_charge: 6.0
==========================================
idx:  166   Chg: -0.3560   dist: 1.008518
idx:  167   Chg: -0.3638   dist: 1.005874
idx:  249   Chg: -7.3243   dist: 0.000005
idx:    6   Chg:  1.0000   dist: 1.008513
idx:    7   Chg:  1.0000   dist: 1.005884
==========================================
  Total Dipole=  3.1690 [Debye]
  Total Charge= -0.0442 [e]

  Origin at atom idx: 90 core_charge: 6.0
==========================================
idx:  168   Chg: -0.3648   dist: 0.994530
idx:  169   Chg: -0.3543   dist: 1.014369
idx:  250   Chg: -7.3190   dist: 0.000015
idx:    8   Chg:  1.0000   dist: 0.994536
idx:    9   Chg:  1.0000   dist: 1.014367
==========================================
  Total Dipole=  2.8990 [Debye]
  Total Charge= -0.0382 [e]

  Origin at atom idx: 91 core_charge: 6.0
==========================================
idx:  170   Chg: -0.3630   dist: 1.002870
idx:  171   Chg: -0.3597   dist: 1.006198
idx:  251   Chg: -7.3219   dist: 0.000002
idx:   10   Chg:  1.0000   dist: 1.002876
idx:   11   Chg:  1.0000   dist: 1.006199
==========================================
  Total Dipole=  2.9338 [Debye]
  Total Charge= -0.0447 [e]

  Origin at atom idx: 92 core_charge: 6.0
==========================================
idx:  172   Chg: -0.3583   dist: 1.013867
idx:  173   Chg: -0.3606   dist: 1.002434
idx:  252   Chg: -7.3296   dist: 0.000011
idx:   12   Chg:  1.0000   dist: 1.013864
idx:   13   Chg:  1.0000   dist: 1.002436
==========================================
  Total Dipole=  3.1772 [Debye]
  Total Charge= -0.0485 [e]

  Origin at atom idx: 93 core_charge: 6.0
==========================================
idx:  174   Chg: -0.3654   dist: 0.994927
idx:  175   Chg: -0.3560   dist: 1.010735
idx:  253   Chg: -7.3122   dist: 0.000011
idx:   14   Chg:  1.0000   dist: 0.994925
idx:   15   Chg:  1.0000   dist: 1.010736
==========================================
  Total Dipole=  3.0269 [Debye]
  Total Charge= -0.0336 [e]

  Origin at atom idx: 94 core_charge: 6.0
==========================================
idx:  176   Chg: -0.3778   dist: 1.002244
idx:  254   Chg: -7.2094   dist: 0.000013
idx:   17   Chg:  1.0000   dist: 0.993212
idx:  177   Chg: -0.3809   dist: 0.993214
idx:   16   Chg:  1.0000   dist: 1.002251
==========================================
  Total Dipole=  2.0557 [Debye]
  Total Charge=  0.0320 [e]

  Origin at atom idx: 95 core_charge: 6.0
==========================================
idx:  178   Chg: -0.3733   dist: 1.000118
idx:  179   Chg: -0.3846   dist: 0.989477
idx:  255   Chg: -7.2021   dist: 0.000010
idx:   18   Chg:  1.0000   dist: 1.000119
idx:   19   Chg:  1.0000   dist: 0.989474
==========================================
  Total Dipole=  1.9481 [Debye]
  Total Charge=  0.0401 [e]

  Origin at atom idx: 96 core_charge: 6.0
==========================================
idx:  180   Chg: -0.3904   dist: 0.979579
idx:  181   Chg: -0.3889   dist: 0.991506
idx:  256   Chg: -7.1870   dist: 0.000002
idx:   20   Chg:  1.0000   dist: 0.979581
idx:   21   Chg:  1.0000   dist: 0.991504
==========================================
  Total Dipole=  1.9396 [Debye]
  Total Charge=  0.0336 [e]

  Origin at atom idx: 106 core_charge: 6.0
==========================================
idx:  182   Chg: -0.3572   dist: 0.999399
idx:  183   Chg: -0.3630   dist: 1.000717
idx:  266   Chg: -7.3174   dist: 0.000007
idx:   22   Chg:  1.0000   dist: 0.999399
idx:   23   Chg:  1.0000   dist: 1.000710
==========================================
  Total Dipole=  2.8786 [Debye]
  Total Charge= -0.0375 [e]

  Origin at atom idx: 107 core_charge: 6.0
==========================================
idx:  184   Chg: -0.3560   dist: 1.008524
idx:  185   Chg: -0.3638   dist: 1.005879
idx:  267   Chg: -7.3243   dist: 0.000006
idx:   24   Chg:  1.0000   dist: 1.008516
idx:   25   Chg:  1.0000   dist: 1.005876
==========================================
  Total Dipole=  3.1686 [Debye]
  Total Charge= -0.0442 [e]

  Origin at atom idx: 108 core_charge: 6.0
==========================================
idx:  186   Chg: -0.3648   dist: 0.994537
idx:  187   Chg: -0.3543   dist: 1.014365
idx:  268   Chg: -7.3190   dist: 0.000009
idx:   26   Chg:  1.0000   dist: 0.994548
idx:   27   Chg:  1.0000   dist: 1.014367
==========================================
  Total Dipole=  2.8989 [Debye]
  Total Charge= -0.0382 [e]

  Origin at atom idx: 109 core_charge: 6.0
==========================================
idx:  188   Chg: -0.3630   dist: 1.002877
idx:  269   Chg: -7.3219   dist: 0.000007
idx:   28   Chg:  1.0000   dist: 1.002876
idx:   29   Chg:  1.0000   dist: 1.006199
idx:  189   Chg: -0.3597   dist: 1.006194
==========================================
  Total Dipole=  2.9336 [Debye]
  Total Charge= -0.0447 [e]

  Origin at atom idx: 110 core_charge: 6.0
==========================================
idx:  190   Chg: -0.3583   dist: 1.013867
idx:  191   Chg: -0.3606   dist: 1.002443
idx:  270   Chg: -7.3296   dist: 0.000009
idx:   30   Chg:  1.0000   dist: 1.013864
idx:   31   Chg:  1.0000   dist: 1.002440
==========================================
  Total Dipole=  3.1769 [Debye]
  Total Charge= -0.0485 [e]

  Origin at atom idx: 111 core_charge: 6.0
==========================================
idx:  192   Chg: -0.3654   dist: 0.994924
idx:  193   Chg: -0.3560   dist: 1.010739
idx:  271   Chg: -7.3122   dist: 0.000012
idx:   32   Chg:  1.0000   dist: 0.994925
idx:   33   Chg:  1.0000   dist: 1.010734
==========================================
  Total Dipole=  3.0268 [Debye]
  Total Charge= -0.0336 [e]

  Origin at atom idx: 112 core_charge: 6.0
==========================================
idx:  194   Chg: -0.3778   dist: 1.002253
idx:  272   Chg: -7.2094   dist: 0.000005
idx:   34   Chg:  1.0000   dist: 1.002256
idx:   35   Chg:  1.0000   dist: 0.993213
idx:  195   Chg: -0.3809   dist: 0.993208
==========================================
  Total Dipole=  2.0557 [Debye]
  Total Charge=  0.0320 [e]

  Origin at atom idx: 113 core_charge: 6.0
==========================================
idx:  196   Chg: -0.3733   dist: 1.000126
idx:  197   Chg: -0.3846   dist: 0.989481
idx:  273   Chg: -7.2021   dist: 0.000006
idx:   36   Chg:  1.0000   dist: 1.000119
idx:   37   Chg:  1.0000   dist: 0.989474
==========================================
  Total Dipole=  1.9478 [Debye]
  Total Charge=  0.0401 [e]

  Origin at atom idx: 114 core_charge: 6.0
==========================================
idx:  199   Chg: -0.3889   dist: 0.991497
idx:  274   Chg: -7.1870   dist: 0.000010
idx:   38   Chg:  1.0000   dist: 0.979581
idx:   39   Chg:  1.0000   dist: 0.991498
idx:  198   Chg: -0.3904   dist: 0.979576
==========================================
  Total Dipole=  1.9399 [Debye]
  Total Charge=  0.0336 [e]

  Origin at atom idx: 124 core_charge: 6.0
==========================================
idx:  200   Chg: -0.3572   dist: 0.999396
idx:  284   Chg: -7.3174   dist: 0.000006
idx:   40   Chg:  1.0000   dist: 0.999399
idx:   41   Chg:  1.0000   dist: 1.000712
idx:  201   Chg: -0.3630   dist: 1.000714
==========================================
  Total Dipole=  2.8788 [Debye]
  Total Charge= -0.0375 [e]

  Origin at atom idx: 125 core_charge: 6.0
==========================================
idx:  202   Chg: -0.3560   dist: 1.008522
idx:  203   Chg: -0.3638   dist: 1.005876
idx:  285   Chg: -7.3243   dist: 0.000002
idx:   42   Chg:  1.0000   dist: 1.008516
idx:   43   Chg:  1.0000   dist: 1.005876
==========================================
  Total Dipole=  3.1687 [Debye]
  Total Charge= -0.0442 [e]

  Origin at atom idx: 126 core_charge: 6.0
==========================================
idx:  204   Chg: -0.3648   dist: 0.994536
idx:  205   Chg: -0.3543   dist: 1.014372
idx:  286   Chg: -7.3190   dist: 0.000009
idx:   44   Chg:  1.0000   dist: 0.994545
idx:   45   Chg:  1.0000   dist: 1.014367
==========================================
  Total Dipole=  2.8988 [Debye]
  Total Charge= -0.0382 [e]

  Origin at atom idx: 127 core_charge: 6.0
==========================================
idx:  206   Chg: -0.3630   dist: 1.002880
idx:  207   Chg: -0.3597   dist: 1.006195
idx:  287   Chg: -7.3219   dist: 0.000010
idx:   46   Chg:  1.0000   dist: 1.002876
idx:   47   Chg:  1.0000   dist: 1.006199
==========================================
  Total Dipole=  2.9336 [Debye]
  Total Charge= -0.0447 [e]

  Origin at atom idx: 128 core_charge: 6.0
==========================================
idx:  208   Chg: -0.3583   dist: 1.013871
idx:  209   Chg: -0.3606   dist: 1.002434
idx:  288   Chg: -7.3296   dist: 0.000014
idx:   48   Chg:  1.0000   dist: 1.013866
idx:   49   Chg:  1.0000   dist: 1.002431
==========================================
  Total Dipole=  3.1770 [Debye]
  Total Charge= -0.0485 [e]

  Origin at atom idx: 129 core_charge: 6.0
==========================================
idx:  210   Chg: -0.3654   dist: 0.994926
idx:  211   Chg: -0.3560   dist: 1.010737
idx:  289   Chg: -7.3122   dist: 0.000009
idx:   50   Chg:  1.0000   dist: 0.994925
idx:   51   Chg:  1.0000   dist: 1.010734
==========================================
  Total Dipole=  3.0268 [Debye]
  Total Charge= -0.0336 [e]

  Origin at atom idx: 130 core_charge: 6.0
==========================================
idx:  212   Chg: -0.3778   dist: 1.002254
idx:  290   Chg: -7.2094   dist: 0.000002
idx:   52   Chg:  1.0000   dist: 1.002256
idx:   53   Chg:  1.0000   dist: 0.993212
idx:  213   Chg: -0.3809   dist: 0.993207
==========================================
  Total Dipole=  2.0556 [Debye]
  Total Charge=  0.0320 [e]

  Origin at atom idx: 131 core_charge: 6.0
==========================================
idx:  214   Chg: -0.3733   dist: 1.000129
idx:  215   Chg: -0.3846   dist: 0.989473
idx:  291   Chg: -7.2021   dist: 0.000012
idx:   54   Chg:  1.0000   dist: 1.000119
idx:   55   Chg:  1.0000   dist: 0.989465
==========================================
  Total Dipole=  1.9479 [Debye]
  Total Charge=  0.0401 [e]

  Origin at atom idx: 132 core_charge: 6.0
==========================================
idx:  216   Chg: -0.3904   dist: 0.979573
idx:  217   Chg: -0.3889   dist: 0.991499
idx:  292   Chg: -7.1870   dist: 0.000011
idx:   56   Chg:  1.0000   dist: 0.979581
idx:   57   Chg:  1.0000   dist: 0.991504
==========================================
  Total Dipole=  1.9400 [Debye]
  Total Charge=  0.0336 [e]

  Origin at atom idx: 142 core_charge: 6.0
==========================================
idx:  218   Chg: -0.3572   dist: 0.999390
idx:  219   Chg: -0.3630   dist: 1.000721
idx:  302   Chg: -7.3174   dist: 0.000006
idx:   58   Chg:  1.0000   dist: 0.999393
idx:   59   Chg:  1.0000   dist: 1.000715
==========================================
  Total Dipole=  2.8788 [Debye]
  Total Charge= -0.0375 [e]

  Origin at atom idx: 143 core_charge: 6.0
==========================================
idx:  220   Chg: -0.3560   dist: 1.008523
idx:  221   Chg: -0.3638   dist: 1.005869
idx:  303   Chg: -7.3243   dist: 0.000009
idx:   60   Chg:  1.0000   dist: 1.008516
idx:   61   Chg:  1.0000   dist: 1.005870
==========================================
  Total Dipole=  3.1689 [Debye]
  Total Charge= -0.0442 [e]

  Origin at atom idx: 144 core_charge: 6.0
==========================================
idx:  222   Chg: -0.3648   dist: 0.994529
idx:  223   Chg: -0.3543   dist: 1.014372
idx:  304   Chg: -7.3190   dist: 0.000016
idx:   62   Chg:  1.0000   dist: 0.994536
idx:   63   Chg:  1.0000   dist: 1.014368
==========================================
  Total Dipole=  2.8989 [Debye]
  Total Charge= -0.0382 [e]

  Origin at atom idx: 145 core_charge: 6.0
==========================================
idx:  224   Chg: -0.3630   dist: 1.002874
idx:  305   Chg: -7.3219   dist: 0.000011
idx:   65   Chg:  1.0000   dist: 1.006202
idx:  225   Chg: -0.3597   dist: 1.006195
idx:   64   Chg:  1.0000   dist: 1.002876
==========================================
  Total Dipole=  2.9337 [Debye]
  Total Charge= -0.0447 [e]

  Origin at atom idx: 146 core_charge: 6.0
==========================================
idx:  226   Chg: -0.3583   dist: 1.013864
idx:  227   Chg: -0.3606   dist: 1.002433
idx:  306   Chg: -7.3296   dist: 0.000010
idx:   66   Chg:  1.0000   dist: 1.013864
idx:   67   Chg:  1.0000   dist: 1.002427
==========================================
  Total Dipole=  3.1772 [Debye]
  Total Charge= -0.0485 [e]

  Origin at atom idx: 147 core_charge: 6.0
==========================================
idx:  228   Chg: -0.3654   dist: 0.994925
idx:  229   Chg: -0.3560   dist: 1.010736
idx:  307   Chg: -7.3122   dist: 0.000010
idx:   68   Chg:  1.0000   dist: 0.994925
idx:   69   Chg:  1.0000   dist: 1.010726
==========================================
  Total Dipole=  3.0269 [Debye]
  Total Charge= -0.0336 [e]

  Origin at atom idx: 148 core_charge: 6.0
==========================================
idx:  230   Chg: -0.3778   dist: 1.002242
idx:  308   Chg: -7.2094   dist: 0.000015
idx:   71   Chg:  1.0000   dist: 0.993212
idx:  231   Chg: -0.3809   dist: 0.993216
idx:   70   Chg:  1.0000   dist: 1.002251
==========================================
  Total Dipole=  2.0557 [Debye]
  Total Charge=  0.0320 [e]

  Origin at atom idx: 149 core_charge: 6.0
==========================================
idx:  232   Chg: -0.3733   dist: 1.000127
idx:  233   Chg: -0.3846   dist: 0.989482
idx:  309   Chg: -7.2021   dist: 0.000004
idx:   72   Chg:  1.0000   dist: 1.000119
idx:   73   Chg:  1.0000   dist: 0.989479
==========================================
  Total Dipole=  1.9478 [Debye]
  Total Charge=  0.0401 [e]

  Origin at atom idx: 150 core_charge: 6.0
==========================================
idx:  235   Chg: -0.3889   dist: 0.991499
idx:  310   Chg: -7.1870   dist: 0.000011
idx:   74   Chg:  1.0000   dist: 0.979581
idx:  234   Chg: -0.3904   dist: 0.979586
idx:   75   Chg:  1.0000   dist: 0.991498
==========================================
  Total Dipole=  1.9396 [Debye]
  Total Charge=  0.0336 [e]

Out[4]:
({88: array([-2.20541438,  1.84832408,  0.08738486]),
  89: array([-1.29290694, -1.47568555, -2.48861482]),
  90: array([-1.76657884, -1.90533086,  1.28573377]),
  91: array([-2.42183426,  1.65013022,  0.13667826]),
  92: array([-1.74330385, -1.19268728, -2.37337498]),
  93: array([-0.96998128, -1.95057609,  2.10161152]),
  94: array([ 0.71522038, -1.11878677, -1.56933694]),
  95: array([ 0.23092409, -1.55944252, -1.14459109]),
  96: array([1.8942698 , 0.1866887 , 0.37297182]),
  106: array([ 2.20506102,  1.84837125, -0.08762802]),
  107: array([ 1.2927759 , -1.47544249,  2.48833985]),
  108: array([ 1.76634947, -1.90537804, -1.28581001]),
  109: array([ 2.42153702,  1.65022644, -0.1367498 ]),
  110: array([ 1.74300655, -1.19251073,  2.37331727]),
  111: array([ 0.96960851, -1.95030396, -2.10188523]),
  112: array([-0.71549633, -1.11859449,  1.56927981]),
  113: array([-0.2309587 , -1.55915542,  1.14431906]),
  114: array([-1.89454571,  0.18691551, -0.3730482 ]),
  124: array([ 2.20517055, -1.84845126, -0.08753199]),
  125: array([1.29283848, 1.47548974, 2.48844803]),
  126: array([ 1.76626833,  1.90513612, -1.28590044]),
  127: array([ 2.42149314, -1.65032513, -0.13684506]),
  128: array([1.74323539, 1.19255803, 2.37320901]),
  129: array([ 0.96967098,  1.95040095, -2.1017781 ]),
  130: array([-0.71551032,  1.11859377,  1.56917173]),
  131: array([-0.23123102,  1.5592497 ,  1.14442605]),
  132: array([-1.89460677, -0.18688162, -0.37313699]),
  142: array([-2.20537147, -1.8482574 ,  0.08746137]),
  143: array([-1.2931347 ,  1.47555744, -2.48850664]),
  144: array([-1.76659331,  1.90524994,  1.28564335]),
  145: array([-2.42155654, -1.6503733 ,  0.136583  ]),
  146: array([-1.74331842,  1.19260625, -2.37346551]),
  147: array([-0.96990112,  1.95044808,  2.10171958]),
  148: array([ 0.71514099,  1.11868912, -1.56944405]),
  149: array([ 0.23100435,  1.559028  , -1.1444841 ]),
  150: array([ 1.89418948, -0.18709017,  0.37288302])},
 {88: -0.037470000000000114,
  89: -0.044159999999999755,
  90: -0.03815999999999953,
  91: -0.0446800000000005,
  92: -0.04846000000000039,
  93: -0.033639999999999226,
  94: 0.03196999999999972,
  95: 0.04005000000000081,
  96: 0.03362000000000087,
  106: -0.03746999999999989,
  107: -0.044159999999999755,
  108: -0.03815999999999953,
  109: -0.04468000000000072,
  110: -0.04846000000000039,
  111: -0.033639999999999226,
  112: 0.03196999999999972,
  113: 0.04005000000000081,
  114: 0.03362000000000065,
  124: -0.037470000000000114,
  125: -0.044159999999999755,
  126: -0.03815999999999953,
  127: -0.0446800000000005,
  128: -0.04846000000000039,
  129: -0.033639999999999226,
  130: 0.03196999999999972,
  131: 0.04005000000000081,
  132: 0.03362000000000087,
  142: -0.03746999999999989,
  143: -0.044159999999999755,
  144: -0.03815999999999953,
  145: -0.04468000000000072,
  146: -0.04846000000000039,
  147: -0.033639999999999226,
  148: 0.03196999999999972,
  149: 0.04005000000000081,
  150: 0.03362000000000065})
In [5]:
#=============================================================
EF_H2O_wannier(structure,core_charges)
Running Ewald ...
Done
 Ow idx: 88
==================================================
  H4    H4    dist: 0.000000   chg4     1.0000
  H4    H5    dist: 1.661998   chg5     1.0000
  H4    W213  dist: 0.521994   chg213  -2.0000
  H4    W286  dist: 1.119922   chg286  -2.0000
  H4    W302  dist: 1.252862   chg302  -2.0000
  H4    W337  dist: 1.190344   chg337  -2.0000
--------------------------------------------------
 H4     rOH=  0.999393  EF@H_along_bisector= 0.068833 a.u.
                        EF@H_along_OH_bond=  0.104850 a.u.

  H5    H5    dist: 0.000000   chg5     1.0000
  H5    H4    dist: 1.661998   chg4     1.0000
  H5    W213  dist: 1.255014   chg213  -2.0000
  H5    W286  dist: 1.116823   chg286  -2.0000
  H5    W302  dist: 0.522386   chg302  -2.0000
  H5    W337  dist: 1.185104   chg337  -2.0000
--------------------------------------------------
 H5     rOH=  1.000710  EF@H_along_bisector= 0.112705 a.u.
                        EF@H_along_OH_bond=  0.116978 a.u.

 Ow idx: 89
==================================================
  H6    H6    dist: 0.000000   chg6     1.0000
  H6    H7    dist: 1.632131   chg7     1.0000
  H6    W216  dist: 1.241445   chg216  -2.0000
  H6    W321  dist: 1.191205   chg321  -2.0000
  H6    W362  dist: 0.535256   chg362  -2.0000
  H6    W385  dist: 1.153142   chg385  -2.0000
--------------------------------------------------
 H6     rOH=  1.008513  EF@H_along_bisector= 0.106675 a.u.
                        EF@H_along_OH_bond=  0.116253 a.u.

  H7    H7    dist: 0.000000   chg7     1.0000
  H7    H6    dist: 1.632131   chg6     1.0000
  H7    W216  dist: 0.529217   chg216  -2.0000
  H7    W321  dist: 1.182884   chg321  -2.0000
  H7    W362  dist: 1.241590   chg362  -2.0000
  H7    W385  dist: 1.140782   chg385  -2.0000
--------------------------------------------------
 H7     rOH=  1.005884  EF@H_along_bisector= 0.122974 a.u.
                        EF@H_along_OH_bond=  0.122691 a.u.

 Ow idx: 90
==================================================
  H8    H8    dist: 0.000000   chg8     1.0000
  H8    H9    dist: 1.672475   chg9     1.0000
  H8    W188  dist: 0.513496   chg188  -2.0000
  H8    W206  dist: 1.245042   chg206  -2.0000
  H8    W336  dist: 1.108959   chg336  -2.0000
  H8    W404  dist: 1.185726   chg404  -2.0000
--------------------------------------------------
 H8     rOH=  0.994536  EF@H_along_bisector= 0.078163 a.u.
                        EF@H_along_OH_bond=  0.108656 a.u.

  H9    H9    dist: 0.000000   chg9     1.0000
  H9    H8    dist: 1.672475   chg8     1.0000
  H9    W188  dist: 1.272380   chg188  -2.0000
  H9    W206  dist: 0.543411   chg206  -2.0000
  H9    W336  dist: 1.135564   chg336  -2.0000
  H9    W404  dist: 1.201781   chg404  -2.0000
--------------------------------------------------
 H9     rOH=  1.014367  EF@H_along_bisector= 0.089613 a.u.
                        EF@H_along_OH_bond=  0.131249 a.u.

 Ow idx: 91
==================================================
  H10   H10   dist: 0.000000   chg10    1.0000
  H10   H11   dist: 1.652785   chg11    1.0000
  H10   W349  dist: 1.247449   chg349  -2.0000
  H10   W378  dist: 1.201275   chg378  -2.0000
  H10   W392  dist: 1.114703   chg392  -2.0000
  H10   W428  dist: 0.525688   chg428  -2.0000
--------------------------------------------------
 H10    rOH=  1.002876  EF@H_along_bisector= 0.079714 a.u.
                        EF@H_along_OH_bond=  0.117575 a.u.

  H11   H11   dist: 0.000000   chg11    1.0000
  H11   H10   dist: 1.652785   chg10    1.0000
  H11   W349  dist: 0.531184   chg349  -2.0000
  H11   W378  dist: 1.203271   chg378  -2.0000
  H11   W392  dist: 1.119641   chg392  -2.0000
  H11   W428  dist: 1.251521   chg428  -2.0000
--------------------------------------------------
 H11    rOH=  1.006199  EF@H_along_bisector= 0.116549 a.u.
                        EF@H_along_OH_bond=  0.127440 a.u.

 Ow idx: 92
==================================================
  H12   H12   dist: 0.000000   chg12    1.0000
  H12   H13   dist: 1.635166   chg13    1.0000
  H12   W225  dist: 0.544093   chg225  -2.0000
  H12   W257  dist: 1.142426   chg257  -2.0000
  H12   W338  dist: 1.213012   chg338  -2.0000
  H12   W406  dist: 1.246268   chg406  -2.0000
--------------------------------------------------
 H12    rOH=  1.013864  EF@H_along_bisector= 0.115031 a.u.
                        EF@H_along_OH_bond=  0.131631 a.u.

  H13   H13   dist: 0.000000   chg13    1.0000
  H13   H12   dist: 1.635166   chg12    1.0000
  H13   W225  dist: 1.237598   chg225  -2.0000
  H13   W257  dist: 1.127959   chg257  -2.0000
  H13   W338  dist: 1.185442   chg338  -2.0000
  H13   W406  dist: 0.527277   chg406  -2.0000
--------------------------------------------------
 H13    rOH=  1.002436  EF@H_along_bisector= 0.126634 a.u.
                        EF@H_along_OH_bond=  0.129112 a.u.

 Ow idx: 93
==================================================
  H14   H14   dist: 0.000000   chg14    1.0000
  H14   H15   dist: 1.623866   chg15    1.0000
  H14   W318  dist: 1.223170   chg318  -2.0000
  H14   W330  dist: 1.111077   chg330  -2.0000
  H14   W394  dist: 0.513417   chg394  -2.0000
  H14   W414  dist: 1.197694   chg414  -2.0000
--------------------------------------------------
 H14    rOH=  0.994925  EF@H_along_bisector= 0.081558 a.u.
                        EF@H_along_OH_bond=  0.098089 a.u.

  H15   H15   dist: 0.000000   chg15    1.0000
  H15   H14   dist: 1.623866   chg14    1.0000
  H15   W318  dist: 0.538274   chg318  -2.0000
  H15   W330  dist: 1.123483   chg330  -2.0000
  H15   W394  dist: 1.248871   chg394  -2.0000
  H15   W414  dist: 1.211773   chg414  -2.0000
--------------------------------------------------
 H15    rOH=  1.010736  EF@H_along_bisector= 0.093430 a.u.
                        EF@H_along_OH_bond=  0.123480 a.u.

 Ow idx: 94
==================================================
  H16   H16   dist: 0.000000   chg16    1.0000
  H16   H17   dist: 1.597805   chg17    1.0000
  H16   W228  dist: 1.157856   chg228  -2.0000
  H16   W289  dist: 0.517770   chg289  -2.0000
  H16   W347  dist: 1.226942   chg347  -2.0000
  H16   W398  dist: 1.167363   chg398  -2.0000
--------------------------------------------------
 H16    rOH=  1.002251  EF@H_along_bisector= 0.077584 a.u.
                        EF@H_along_OH_bond=  0.100421 a.u.

  H17   H17   dist: 0.000000   chg17    1.0000
  H17   H16   dist: 1.597805   chg16    1.0000
  H17   W228  dist: 1.151298   chg228  -2.0000
  H17   W289  dist: 1.214673   chg289  -2.0000
  H17   W347  dist: 0.503833   chg347  -2.0000
  H17   W398  dist: 1.156405   chg398  -2.0000
--------------------------------------------------
 H17    rOH=  0.993212  EF@H_along_bisector= 0.065867 a.u.
                        EF@H_along_OH_bond=  0.079954 a.u.

 Ow idx: 95
==================================================
  H18   H18   dist: 0.000000   chg18    1.0000
  H18   H19   dist: 1.608759   chg19    1.0000
  H18   W348  dist: 1.166421   chg348  -2.0000
  H18   W388  dist: 1.154016   chg388  -2.0000
  H18   W396  dist: 1.234666   chg396  -2.0000
  H18   W424  dist: 0.516792   chg424  -2.0000
--------------------------------------------------
 H18    rOH=  1.000119  EF@H_along_bisector= 0.091437 a.u.
                        EF@H_along_OH_bond=  0.105777 a.u.

  H19   H19   dist: 0.000000   chg19    1.0000
  H19   H18   dist: 1.608759   chg18    1.0000
  H19   W348  dist: 1.164399   chg348  -2.0000
  H19   W388  dist: 1.128145   chg388  -2.0000
  H19   W396  dist: 0.497424   chg396  -2.0000
  H19   W424  dist: 1.217406   chg424  -2.0000
--------------------------------------------------
 H19    rOH=  0.989474  EF@H_along_bisector= 0.066705 a.u.
                        EF@H_along_OH_bond=  0.068783 a.u.

 Ow idx: 96
==================================================
  H20   H20   dist: 0.000000   chg20    1.0000
  H20   H21   dist: 1.573506   chg21    1.0000
  H20   W272  dist: 0.482478   chg272  -2.0000
  H20   W344  dist: 1.129552   chg344  -2.0000
  H20   W377  dist: 1.203528   chg377  -2.0000
  H20   W386  dist: 1.137923   chg386  -2.0000
--------------------------------------------------
 H20    rOH=  0.979581  EF@H_along_bisector= 0.049019 a.u.
                        EF@H_along_OH_bond=  0.037226 a.u.

  H21   H21   dist: 0.000000   chg21    1.0000
  H21   H20   dist: 1.573506   chg20    1.0000
  H21   W272  dist: 1.217976   chg272  -2.0000
  H21   W344  dist: 1.151344   chg344  -2.0000
  H21   W377  dist: 0.500206   chg377  -2.0000
  H21   W386  dist: 1.135731   chg386  -2.0000
--------------------------------------------------
 H21    rOH=  0.991504  EF@H_along_bisector= 0.041562 a.u.
                        EF@H_along_OH_bond=  0.074756 a.u.

 Ow idx: 106
==================================================
  H22   H22   dist: 0.000000   chg22    1.0000
  H22   H23   dist: 1.662002   chg23    1.0000
  H22   W204  dist: 1.190344   chg204  -2.0000
  H22   W229  dist: 0.521996   chg229  -2.0000
  H22   W335  dist: 1.119924   chg335  -2.0000
  H22   W352  dist: 1.252864   chg352  -2.0000
--------------------------------------------------
 H22    rOH=  0.999399  EF@H_along_bisector= 0.068944 a.u.
                        EF@H_along_OH_bond=  0.104717 a.u.

  H23   H23   dist: 0.000000   chg23    1.0000
  H23   H22   dist: 1.662002   chg22    1.0000
  H23   W204  dist: 1.185107   chg204  -2.0000
  H23   W229  dist: 1.255015   chg229  -2.0000
  H23   W335  dist: 1.116822   chg335  -2.0000
  H23   W352  dist: 0.522388   chg352  -2.0000
--------------------------------------------------
 H23    rOH=  1.000710  EF@H_along_bisector= 0.112758 a.u.
                        EF@H_along_OH_bond=  0.116671 a.u.

 Ow idx: 107
==================================================
  H24   H24   dist: 0.000000   chg24    1.0000
  H24   H25   dist: 1.632127   chg25    1.0000
  H24   W189  dist: 1.153145   chg189  -2.0000
  H24   W223  dist: 0.535258   chg223  -2.0000
  H24   W230  dist: 1.241447   chg230  -2.0000
  H24   W340  dist: 1.191205   chg340  -2.0000
--------------------------------------------------
 H24    rOH=  1.008516  EF@H_along_bisector= 0.106464 a.u.
                        EF@H_along_OH_bond=  0.115929 a.u.

  H25   H25   dist: 0.000000   chg25    1.0000
  H25   H24   dist: 1.632127   chg24    1.0000
  H25   W189  dist: 1.140773   chg189  -2.0000
  H25   W223  dist: 1.241583   chg223  -2.0000
  H25   W230  dist: 0.529209   chg230  -2.0000
  H25   W340  dist: 1.182877   chg340  -2.0000
--------------------------------------------------
 H25    rOH=  1.005876  EF@H_along_bisector= 0.122675 a.u.
                        EF@H_along_OH_bond=  0.122790 a.u.

 Ow idx: 108
==================================================
  H26   H26   dist: 0.000000   chg26    1.0000
  H26   H27   dist: 1.672489   chg27    1.0000
  H26   W282  dist: 1.245052   chg282  -2.0000
  H26   W304  dist: 0.513505   chg304  -2.0000
  H26   W307  dist: 1.185734   chg307  -2.0000
  H26   W423  dist: 1.108967   chg423  -2.0000
--------------------------------------------------
 H26    rOH=  0.994548  EF@H_along_bisector= 0.078951 a.u.
                        EF@H_along_OH_bond=  0.111783 a.u.

  H27   H27   dist: 0.000000   chg27    1.0000
  H27   H26   dist: 1.672489   chg26    1.0000
  H27   W282  dist: 0.543416   chg282  -2.0000
  H27   W304  dist: 1.272385   chg304  -2.0000
  H27   W307  dist: 1.201785   chg307  -2.0000
  H27   W423  dist: 1.135567   chg423  -2.0000
--------------------------------------------------
 H27    rOH=  1.014367  EF@H_along_bisector= 0.089514 a.u.
                        EF@H_along_OH_bond=  0.131012 a.u.

 Ow idx: 109
==================================================
  H28   H28   dist: 0.000000   chg28    1.0000
  H28   H29   dist: 1.652787   chg29    1.0000
  H28   W334  dist: 1.201276   chg334  -2.0000
  H28   W409  dist: 0.525687   chg409  -2.0000
  H28   W434  dist: 1.114701   chg434  -2.0000
  H28   W442  dist: 1.247448   chg442  -2.0000
--------------------------------------------------
 H28    rOH=  1.002876  EF@H_along_bisector= 0.079510 a.u.
                        EF@H_along_OH_bond=  0.117607 a.u.

  H29   H29   dist: 0.000000   chg29    1.0000
  H29   H28   dist: 1.652787   chg28    1.0000
  H29   W334  dist: 1.203272   chg334  -2.0000
  H29   W409  dist: 1.251523   chg409  -2.0000
  H29   W434  dist: 1.119639   chg434  -2.0000
  H29   W442  dist: 0.531185   chg442  -2.0000
--------------------------------------------------
 H29    rOH=  1.006199  EF@H_along_bisector= 0.116371 a.u.
                        EF@H_along_OH_bond=  0.127451 a.u.

 Ow idx: 110
==================================================
  H30   H30   dist: 0.000000   chg30    1.0000
  H30   H31   dist: 1.635166   chg31    1.0000
  H30   W200  dist: 1.246268   chg200  -2.0000
  H30   W278  dist: 1.213021   chg278  -2.0000
  H30   W315  dist: 1.142418   chg315  -2.0000
  H30   W441  dist: 0.544095   chg441  -2.0000
--------------------------------------------------
 H30    rOH=  1.013864  EF@H_along_bisector= 0.115265 a.u.
                        EF@H_along_OH_bond=  0.131847 a.u.

  H31   H31   dist: 0.000000   chg31    1.0000
  H31   H30   dist: 1.635166   chg30    1.0000
  H31   W200  dist: 0.527277   chg200  -2.0000
  H31   W278  dist: 1.185449   chg278  -2.0000
  H31   W315  dist: 1.127951   chg315  -2.0000
  H31   W441  dist: 1.237597   chg441  -2.0000
--------------------------------------------------
 H31    rOH=  1.002440  EF@H_along_bisector= 0.126754 a.u.
                        EF@H_along_OH_bond=  0.129019 a.u.

 Ow idx: 111
==================================================
  H32   H32   dist: 0.000000   chg32    1.0000
  H32   H33   dist: 1.623862   chg33    1.0000
  H32   W221  dist: 0.513416   chg221  -2.0000
  H32   W294  dist: 1.223172   chg294  -2.0000
  H32   W312  dist: 1.111079   chg312  -2.0000
  H32   W327  dist: 1.197691   chg327  -2.0000
--------------------------------------------------
 H32    rOH=  0.994925  EF@H_along_bisector= 0.081666 a.u.
                        EF@H_along_OH_bond=  0.098225 a.u.

  H33   H33   dist: 0.000000   chg33    1.0000
  H33   H32   dist: 1.623862   chg32    1.0000
  H33   W221  dist: 1.248865   chg221  -2.0000
  H33   W294  dist: 0.538268   chg294  -2.0000
  H33   W312  dist: 1.123476   chg312  -2.0000
  H33   W327  dist: 1.211768   chg327  -2.0000
--------------------------------------------------
 H33    rOH=  1.010734  EF@H_along_bisector= 0.093487 a.u.
                        EF@H_along_OH_bond=  0.123413 a.u.

 Ow idx: 112
==================================================
  H34   H34   dist: 0.000000   chg34    1.0000
  H34   H35   dist: 1.597805   chg35    1.0000
  H34   W222  dist: 0.517772   chg222  -2.0000
  H34   W231  dist: 1.157859   chg231  -2.0000
  H34   W296  dist: 1.167363   chg296  -2.0000
  H34   W351  dist: 1.226943   chg351  -2.0000
--------------------------------------------------
 H34    rOH=  1.002256  EF@H_along_bisector= 0.077653 a.u.
                        EF@H_along_OH_bond=  0.100398 a.u.

  H35   H35   dist: 0.000000   chg35    1.0000
  H35   H34   dist: 1.597805   chg34    1.0000
  H35   W222  dist: 1.214674   chg222  -2.0000
  H35   W231  dist: 1.151302   chg231  -2.0000
  H35   W296  dist: 1.156407   chg296  -2.0000
  H35   W351  dist: 0.503835   chg351  -2.0000
--------------------------------------------------
 H35    rOH=  0.993213  EF@H_along_bisector= 0.066128 a.u.
                        EF@H_along_OH_bond=  0.080432 a.u.

 Ow idx: 113
==================================================
  H36   H36   dist: 0.000000   chg36    1.0000
  H36   H37   dist: 1.608759   chg37    1.0000
  H36   W203  dist: 1.234668   chg203  -2.0000
  H36   W310  dist: 0.516792   chg310  -2.0000
  H36   W322  dist: 1.166418   chg322  -2.0000
  H36   W384  dist: 1.154017   chg384  -2.0000
--------------------------------------------------
 H36    rOH=  1.000119  EF@H_along_bisector= 0.091147 a.u.
                        EF@H_along_OH_bond=  0.105158 a.u.

  H37   H37   dist: 0.000000   chg37    1.0000
  H37   H36   dist: 1.608759   chg36    1.0000
  H37   W203  dist: 0.497418   chg203  -2.0000
  H37   W310  dist: 1.217401   chg310  -2.0000
  H37   W322  dist: 1.164391   chg322  -2.0000
  H37   W384  dist: 1.128141   chg384  -2.0000
--------------------------------------------------
 H37    rOH=  0.989474  EF@H_along_bisector= 0.066603 a.u.
                        EF@H_along_OH_bond=  0.068887 a.u.

 Ow idx: 114
==================================================
  H38   H38   dist: 0.000000   chg38    1.0000
  H38   H39   dist: 1.573500   chg39    1.0000
  H38   W214  dist: 1.203525   chg214  -2.0000
  H38   W305  dist: 1.129552   chg305  -2.0000
  H38   W346  dist: 1.137921   chg346  -2.0000
  H38   W373  dist: 0.482477   chg373  -2.0000
--------------------------------------------------
 H38    rOH=  0.979581  EF@H_along_bisector= 0.050998 a.u.
                        EF@H_along_OH_bond=  0.040268 a.u.

  H39   H39   dist: 0.000000   chg39    1.0000
  H39   H38   dist: 1.573500   chg38    1.0000
  H39   W214  dist: 0.500205   chg214  -2.0000
  H39   W305  dist: 1.151347   chg305  -2.0000
  H39   W346  dist: 1.135727   chg346  -2.0000
  H39   W373  dist: 1.217974   chg373  -2.0000
--------------------------------------------------
 H39    rOH=  0.991498  EF@H_along_bisector= 0.041803 a.u.
                        EF@H_along_OH_bond=  0.074213 a.u.

 Ow idx: 124
==================================================
  H40   H40   dist: 0.000000   chg40    1.0000
  H40   H41   dist: 1.662001   chg41    1.0000
  H40   W195  dist: 1.119924   chg195  -2.0000
  H40   W205  dist: 0.521997   chg205  -2.0000
  H40   W285  dist: 1.252866   chg285  -2.0000
  H40   W415  dist: 1.190347   chg415  -2.0000
--------------------------------------------------
 H40    rOH=  0.999399  EF@H_along_bisector= 0.068618 a.u.
                        EF@H_along_OH_bond=  0.104680 a.u.

  H41   H41   dist: 0.000000   chg41    1.0000
  H41   H40   dist: 1.662001   chg40    1.0000
  H41   W195  dist: 1.116823   chg195  -2.0000
  H41   W205  dist: 1.255013   chg205  -2.0000
  H41   W285  dist: 0.522388   chg285  -2.0000
  H41   W415  dist: 1.185109   chg415  -2.0000
--------------------------------------------------
 H41    rOH=  1.000712  EF@H_along_bisector= 0.112574 a.u.
                        EF@H_along_OH_bond=  0.117060 a.u.

 Ow idx: 125
==================================================
  H42   H42   dist: 0.000000   chg42    1.0000
  H42   H43   dist: 1.632131   chg43    1.0000
  H42   W187  dist: 1.241448   chg187  -2.0000
  H42   W300  dist: 1.153144   chg300  -2.0000
  H42   W325  dist: 1.191205   chg325  -2.0000
  H42   W339  dist: 0.535257   chg339  -2.0000
--------------------------------------------------
 H42    rOH=  1.008516  EF@H_along_bisector= 0.106695 a.u.
                        EF@H_along_OH_bond=  0.116343 a.u.

  H43   H43   dist: 0.000000   chg43    1.0000
  H43   H42   dist: 1.632131   chg42    1.0000
  H43   W187  dist: 0.529213   chg187  -2.0000
  H43   W300  dist: 1.140779   chg300  -2.0000
  H43   W325  dist: 1.182880   chg325  -2.0000
  H43   W339  dist: 1.241586   chg339  -2.0000
--------------------------------------------------
 H43    rOH=  1.005876  EF@H_along_bisector= 0.122801 a.u.
                        EF@H_along_OH_bond=  0.122423 a.u.

 Ow idx: 126
==================================================
  H44   H44   dist: 0.000000   chg44    1.0000
  H44   H45   dist: 1.672482   chg45    1.0000
  H44   W220  dist: 1.245047   chg220  -2.0000
  H44   W277  dist: 0.513502   chg277  -2.0000
  H44   W292  dist: 1.185732   chg292  -2.0000
  H44   W374  dist: 1.108964   chg374  -2.0000
--------------------------------------------------
 H44    rOH=  0.994545  EF@H_along_bisector= 0.078169 a.u.
                        EF@H_along_OH_bond=  0.108663 a.u.

  H45   H45   dist: 0.000000   chg45    1.0000
  H45   H44   dist: 1.672482   chg44    1.0000
  H45   W220  dist: 0.543411   chg220  -2.0000
  H45   W277  dist: 1.272381   chg277  -2.0000
  H45   W292  dist: 1.201781   chg292  -2.0000
  H45   W374  dist: 1.135561   chg374  -2.0000
--------------------------------------------------
 H45    rOH=  1.014367  EF@H_along_bisector= 0.089557 a.u.
                        EF@H_along_OH_bond=  0.131278 a.u.

 Ow idx: 127
==================================================
  H46   H46   dist: 0.000000   chg46    1.0000
  H46   H47   dist: 1.652785   chg47    1.0000
  H46   W190  dist: 0.525685   chg190  -2.0000
  H46   W219  dist: 1.247447   chg219  -2.0000
  H46   W332  dist: 1.201274   chg332  -2.0000
  H46   W361  dist: 1.114698   chg361  -2.0000
--------------------------------------------------
 H46    rOH=  1.002876  EF@H_along_bisector= 0.079463 a.u.
                        EF@H_along_OH_bond=  0.117569 a.u.

  H47   H47   dist: 0.000000   chg47    1.0000
  H47   H46   dist: 1.652785   chg46    1.0000
  H47   W190  dist: 1.251521   chg190  -2.0000
  H47   W219  dist: 0.531184   chg219  -2.0000
  H47   W332  dist: 1.203271   chg332  -2.0000
  H47   W361  dist: 1.119638   chg361  -2.0000
--------------------------------------------------
 H47    rOH=  1.006199  EF@H_along_bisector= 0.116324 a.u.
                        EF@H_along_OH_bond=  0.127361 a.u.

 Ow idx: 128
==================================================
  H48   H48   dist: 0.000000   chg48    1.0000
  H48   H49   dist: 1.635168   chg49    1.0000
  H48   W226  dist: 1.246270   chg226  -2.0000
  H48   W298  dist: 0.544095   chg298  -2.0000
  H48   W343  dist: 1.142419   chg343  -2.0000
  H48   W397  dist: 1.213019   chg397  -2.0000
--------------------------------------------------
 H48    rOH=  1.013866  EF@H_along_bisector= 0.115091 a.u.
                        EF@H_along_OH_bond=  0.131717 a.u.

  H49   H49   dist: 0.000000   chg49    1.0000
  H49   H48   dist: 1.635168   chg48    1.0000
  H49   W226  dist: 0.527277   chg226  -2.0000
  H49   W298  dist: 1.237596   chg298  -2.0000
  H49   W343  dist: 1.127950   chg343  -2.0000
  H49   W397  dist: 1.185450   chg397  -2.0000
--------------------------------------------------
 H49    rOH=  1.002431  EF@H_along_bisector= 0.126684 a.u.
                        EF@H_along_OH_bond=  0.128958 a.u.

 Ow idx: 129
==================================================
  H50   H50   dist: 0.000000   chg50    1.0000
  H50   H51   dist: 1.623862   chg51    1.0000
  H50   W299  dist: 0.513415   chg299  -2.0000
  H50   W323  dist: 1.197691   chg323  -2.0000
  H50   W364  dist: 1.223169   chg364  -2.0000
  H50   W370  dist: 1.111077   chg370  -2.0000
--------------------------------------------------
 H50    rOH=  0.994925  EF@H_along_bisector= 0.081567 a.u.
                        EF@H_along_OH_bond=  0.098119 a.u.

  H51   H51   dist: 0.000000   chg51    1.0000
  H51   H50   dist: 1.623862   chg50    1.0000
  H51   W299  dist: 1.248868   chg299  -2.0000
  H51   W323  dist: 1.211772   chg323  -2.0000
  H51   W364  dist: 0.538272   chg364  -2.0000
  H51   W370  dist: 1.123479   chg370  -2.0000
--------------------------------------------------
 H51    rOH=  1.010734  EF@H_along_bisector= 0.093360 a.u.
                        EF@H_along_OH_bond=  0.123434 a.u.

 Ow idx: 130
==================================================
  H52   H52   dist: 0.000000   chg52    1.0000
  H52   H53   dist: 1.597814   chg53    1.0000
  H52   W291  dist: 1.226947   chg291  -2.0000
  H52   W350  dist: 0.517773   chg350  -2.0000
  H52   W371  dist: 1.167364   chg371  -2.0000
  H52   W421  dist: 1.157858   chg421  -2.0000
--------------------------------------------------
 H52    rOH=  1.002256  EF@H_along_bisector= 0.077380 a.u.
                        EF@H_along_OH_bond=  0.099921 a.u.

  H53   H53   dist: 0.000000   chg53    1.0000
  H53   H52   dist: 1.597814   chg52    1.0000
  H53   W291  dist: 0.503836   chg291  -2.0000
  H53   W350  dist: 1.214677   chg350  -2.0000
  H53   W371  dist: 1.156409   chg371  -2.0000
  H53   W421  dist: 1.151301   chg421  -2.0000
--------------------------------------------------
 H53    rOH=  0.993212  EF@H_along_bisector= 0.066004 a.u.
                        EF@H_along_OH_bond=  0.080519 a.u.

 Ow idx: 131
==================================================
  H54   H54   dist: 0.000000   chg54    1.0000
  H54   H55   dist: 1.608749   chg55    1.0000
  H54   W163  dist: 1.154015   chg163  -2.0000
  H54   W202  dist: 0.516788   chg202  -2.0000
  H54   W319  dist: 1.234662   chg319  -2.0000
  H54   W342  dist: 1.166417   chg342  -2.0000
--------------------------------------------------
 H54    rOH=  1.000119  EF@H_along_bisector= 0.091228 a.u.
                        EF@H_along_OH_bond=  0.105169 a.u.

  H55   H55   dist: 0.000000   chg55    1.0000
  H55   H54   dist: 1.608749   chg54    1.0000
  H55   W163  dist: 1.128140   chg163  -2.0000
  H55   W202  dist: 1.217400   chg202  -2.0000
  H55   W319  dist: 0.497418   chg319  -2.0000
  H55   W342  dist: 1.164393   chg342  -2.0000
--------------------------------------------------
 H55    rOH=  0.989465  EF@H_along_bisector= 0.066867 a.u.
                        EF@H_along_OH_bond=  0.069147 a.u.

 Ow idx: 132
==================================================
  H56   H56   dist: 0.000000   chg56    1.0000
  H56   H57   dist: 1.573506   chg57    1.0000
  H56   W212  dist: 1.203528   chg212  -2.0000
  H56   W248  dist: 0.482480   chg248  -2.0000
  H56   W268  dist: 1.137926   chg268  -2.0000
  H56   W403  dist: 1.129553   chg403  -2.0000
--------------------------------------------------
 H56    rOH=  0.979581  EF@H_along_bisector= 0.051066 a.u.
                        EF@H_along_OH_bond=  0.040354 a.u.

  H57   H57   dist: 0.000000   chg57    1.0000
  H57   H56   dist: 1.573506   chg56    1.0000
  H57   W212  dist: 0.500209   chg212  -2.0000
  H57   W248  dist: 1.217978   chg248  -2.0000
  H57   W268  dist: 1.135735   chg268  -2.0000
  H57   W403  dist: 1.151347   chg403  -2.0000
--------------------------------------------------
 H57    rOH=  0.991504  EF@H_along_bisector= 0.041881 a.u.
                        EF@H_along_OH_bond=  0.074249 a.u.

 Ow idx: 142
==================================================
  H58   H58   dist: 0.000000   chg58    1.0000
  H58   H59   dist: 1.661999   chg59    1.0000
  H58   W207  dist: 1.252861   chg207  -2.0000
  H58   W246  dist: 0.521992   chg246  -2.0000
  H58   W329  dist: 1.190341   chg329  -2.0000
  H58   W345  dist: 1.119920   chg345  -2.0000
--------------------------------------------------
 H58    rOH=  0.999393  EF@H_along_bisector= 0.068777 a.u.
                        EF@H_along_OH_bond=  0.104740 a.u.

  H59   H59   dist: 0.000000   chg59    1.0000
  H59   H58   dist: 1.661999   chg58    1.0000
  H59   W207  dist: 0.522389   chg207  -2.0000
  H59   W246  dist: 1.255015   chg246  -2.0000
  H59   W329  dist: 1.185109   chg329  -2.0000
  H59   W345  dist: 1.116825   chg345  -2.0000
--------------------------------------------------
 H59    rOH=  1.000715  EF@H_along_bisector= 0.112595 a.u.
                        EF@H_along_OH_bond=  0.116929 a.u.

 Ow idx: 143
==================================================
  H60   H60   dist: 0.000000   chg60    1.0000
  H60   H61   dist: 1.632127   chg61    1.0000
  H60   W201  dist: 0.535256   chg201  -2.0000
  H60   W274  dist: 1.153144   chg274  -2.0000
  H60   W401  dist: 1.241445   chg401  -2.0000
  H60   W419  dist: 1.191204   chg419  -2.0000
--------------------------------------------------
 H60    rOH=  1.008516  EF@H_along_bisector= 0.106488 a.u.
                        EF@H_along_OH_bond=  0.115957 a.u.

  H61   H61   dist: 0.000000   chg61    1.0000
  H61   H60   dist: 1.632127   chg60    1.0000
  H61   W201  dist: 1.241586   chg201  -2.0000
  H61   W274  dist: 1.140776   chg274  -2.0000
  H61   W401  dist: 0.529212   chg401  -2.0000
  H61   W419  dist: 1.182879   chg419  -2.0000
--------------------------------------------------
 H61    rOH=  1.005870  EF@H_along_bisector= 0.122848 a.u.
                        EF@H_along_OH_bond=  0.122645 a.u.

 Ow idx: 144
==================================================
  H62   H62   dist: 0.000000   chg62    1.0000
  H62   H63   dist: 1.672482   chg63    1.0000
  H62   W301  dist: 0.513497   chg301  -2.0000
  H62   W320  dist: 1.185728   chg320  -2.0000
  H62   W333  dist: 1.108960   chg333  -2.0000
  H62   W413  dist: 1.245042   chg413  -2.0000
--------------------------------------------------
 H62    rOH=  0.994536  EF@H_along_bisector= 0.078091 a.u.
                        EF@H_along_OH_bond=  0.108574 a.u.

  H63   H63   dist: 0.000000   chg63    1.0000
  H63   H62   dist: 1.672482   chg62    1.0000
  H63   W301  dist: 1.272386   chg301  -2.0000
  H63   W320  dist: 1.201784   chg320  -2.0000
  H63   W333  dist: 1.135566   chg333  -2.0000
  H63   W413  dist: 0.543416   chg413  -2.0000
--------------------------------------------------
 H63    rOH=  1.014368  EF@H_along_bisector= 0.089483 a.u.
                        EF@H_along_OH_bond=  0.131296 a.u.

 Ow idx: 145
==================================================
  H64   H64   dist: 0.000000   chg64    1.0000
  H64   H65   dist: 1.652788   chg65    1.0000
  H64   W217  dist: 1.114693   chg217  -2.0000
  H64   W331  dist: 1.201272   chg331  -2.0000
  H64   W358  dist: 0.525683   chg358  -2.0000
  H64   W420  dist: 1.247447   chg420  -2.0000
--------------------------------------------------
 H64    rOH=  1.002876  EF@H_along_bisector= 0.079350 a.u.
                        EF@H_along_OH_bond=  0.117710 a.u.

  H65   H65   dist: 0.000000   chg65    1.0000
  H65   H64   dist: 1.652788   chg64    1.0000
  H65   W217  dist: 1.119640   chg217  -2.0000
  H65   W331  dist: 1.203277   chg331  -2.0000
  H65   W358  dist: 1.251523   chg358  -2.0000
  H65   W420  dist: 0.531187   chg420  -2.0000
--------------------------------------------------
 H65    rOH=  1.006202  EF@H_along_bisector= 0.116139 a.u.
                        EF@H_along_OH_bond=  0.127296 a.u.

 Ow idx: 146
==================================================
  H66   H66   dist: 0.000000   chg66    1.0000
  H66   H67   dist: 1.635159   chg67    1.0000
  H66   W209  dist: 1.246267   chg209  -2.0000
  H66   W224  dist: 1.142418   chg224  -2.0000
  H66   W252  dist: 0.544094   chg252  -2.0000
  H66   W326  dist: 1.213019   chg326  -2.0000
--------------------------------------------------
 H66    rOH=  1.013864  EF@H_along_bisector= 0.115331 a.u.
                        EF@H_along_OH_bond=  0.131973 a.u.

  H67   H67   dist: 0.000000   chg67    1.0000
  H67   H66   dist: 1.635159   chg66    1.0000
  H67   W209  dist: 0.527271   chg209  -2.0000
  H67   W224  dist: 1.127946   chg224  -2.0000
  H67   W252  dist: 1.237591   chg252  -2.0000
  H67   W326  dist: 1.185443   chg326  -2.0000
--------------------------------------------------
 H67    rOH=  1.002427  EF@H_along_bisector= 0.126884 a.u.
                        EF@H_along_OH_bond=  0.128878 a.u.

 Ow idx: 147
==================================================
  H68   H68   dist: 0.000000   chg68    1.0000
  H68   H69   dist: 1.623858   chg69    1.0000
  H68   W308  dist: 0.513415   chg308  -2.0000
  H68   W360  dist: 1.111078   chg360  -2.0000
  H68   W379  dist: 1.223168   chg379  -2.0000
  H68   W380  dist: 1.197692   chg380  -2.0000
--------------------------------------------------
 H68    rOH=  0.994925  EF@H_along_bisector= 0.081773 a.u.
                        EF@H_along_OH_bond=  0.097989 a.u.

  H69   H69   dist: 0.000000   chg69    1.0000
  H69   H68   dist: 1.623858   chg68    1.0000
  H69   W308  dist: 1.248865   chg308  -2.0000
  H69   W360  dist: 1.123477   chg360  -2.0000
  H69   W379  dist: 0.538268   chg379  -2.0000
  H69   W380  dist: 1.211766   chg380  -2.0000
--------------------------------------------------
 H69    rOH=  1.010726  EF@H_along_bisector= 0.093462 a.u.
                        EF@H_along_OH_bond=  0.123566 a.u.

 Ow idx: 148
==================================================
  H70   H70   dist: 0.000000   chg70    1.0000
  H70   H71   dist: 1.597805   chg71    1.0000
  H70   W208  dist: 0.517773   chg208  -2.0000
  H70   W287  dist: 1.157860   chg287  -2.0000
  H70   W324  dist: 1.167364   chg324  -2.0000
  H70   W425  dist: 1.226945   chg425  -2.0000
--------------------------------------------------
 H70    rOH=  1.002251  EF@H_along_bisector= 0.077669 a.u.
                        EF@H_along_OH_bond=  0.100315 a.u.

  H71   H71   dist: 0.000000   chg71    1.0000
  H71   H70   dist: 1.597805   chg70    1.0000
  H71   W208  dist: 1.214671   chg208  -2.0000
  H71   W287  dist: 1.151298   chg287  -2.0000
  H71   W324  dist: 1.156403   chg324  -2.0000
  H71   W425  dist: 0.503831   chg425  -2.0000
--------------------------------------------------
 H71    rOH=  0.993212  EF@H_along_bisector= 0.066148 a.u.
                        EF@H_along_OH_bond=  0.080535 a.u.

 Ow idx: 149
==================================================
  H72   H72   dist: 0.000000   chg72    1.0000
  H72   H73   dist: 1.608759   chg73    1.0000
  H72   W199  dist: 1.234663   chg199  -2.0000
  H72   W232  dist: 0.516787   chg232  -2.0000
  H72   W309  dist: 1.154013   chg309  -2.0000
  H72   W341  dist: 1.166413   chg341  -2.0000
--------------------------------------------------
 H72    rOH=  1.000119  EF@H_along_bisector= 0.091218 a.u.
                        EF@H_along_OH_bond=  0.105146 a.u.

  H73   H73   dist: 0.000000   chg73    1.0000
  H73   H72   dist: 1.608759   chg72    1.0000
  H73   W199  dist: 0.497427   chg199  -2.0000
  H73   W232  dist: 1.217408   chg232  -2.0000
  H73   W309  dist: 1.128149   chg309  -2.0000
  H73   W341  dist: 1.164402   chg341  -2.0000
--------------------------------------------------
 H73    rOH=  0.989479  EF@H_along_bisector= 0.066656 a.u.
                        EF@H_along_OH_bond=  0.068957 a.u.

 Ow idx: 150
==================================================
  H74   H74   dist: 0.000000   chg74    1.0000
  H74   H75   dist: 1.573500   chg75    1.0000
  H74   W211  dist: 0.482474   chg211  -2.0000
  H74   W270  dist: 1.203524   chg270  -2.0000
  H74   W353  dist: 1.129546   chg353  -2.0000
  H74   W376  dist: 1.137921   chg376  -2.0000
--------------------------------------------------
 H74    rOH=  0.979581  EF@H_along_bisector= 0.051038 a.u.
                        EF@H_along_OH_bond=  0.040262 a.u.

  H75   H75   dist: 0.000000   chg75    1.0000
  H75   H74   dist: 1.573500   chg74    1.0000
  H75   W211  dist: 1.217974   chg211  -2.0000
  H75   W270  dist: 0.500202   chg270  -2.0000
  H75   W353  dist: 1.151342   chg353  -2.0000
  H75   W376  dist: 1.135727   chg376  -2.0000
--------------------------------------------------
 H75    rOH=  0.991498  EF@H_along_bisector= 0.041888 a.u.
                        EF@H_along_OH_bond=  0.074327 a.u.

In [6]:
#=============================================================
EF_H2O_bader(structure,core_charges)
Running Ewald ...
Done
 Ow idx: 88
==================================================
  H4    H4    dist: 0.000000   chg4     0.6428
  H4    O88   dist: 0.999393   chg88   -1.3174
  H4    H5    dist: 1.661998   chg5     0.6370
--------------------------------------------------
 H4     rOH=  0.999393  EF@H_along_bisector= 0.048039 a.u.
                        EF@H_along_OH_bond=  0.063004 a.u.

  H5    H5    dist: 0.000000   chg5     0.6370
  H5    O88   dist: 1.000710   chg88   -1.3174
  H5    H4    dist: 1.661998   chg4     0.6428
--------------------------------------------------
 H5     rOH=  1.000710  EF@H_along_bisector= 0.046210 a.u.
                        EF@H_along_OH_bond=  0.063271 a.u.

 Ow idx: 89
==================================================
  H6    H6    dist: 0.000000   chg6     0.6440
  H6    O89   dist: 1.008513   chg89   -1.3243
  H6    H7    dist: 1.632131   chg7     0.6362
--------------------------------------------------
 H6     rOH=  1.008513  EF@H_along_bisector= 0.083824 a.u.
                        EF@H_along_OH_bond=  0.095432 a.u.

  H7    H7    dist: 0.000000   chg7     0.6362
  H7    O89   dist: 1.005884   chg89   -1.3243
  H7    H6    dist: 1.632131   chg6     0.6440
--------------------------------------------------
 H7     rOH=  1.005884  EF@H_along_bisector= 0.061299 a.u.
                        EF@H_along_OH_bond=  0.063774 a.u.

 Ow idx: 90
==================================================
  H8    H8    dist: 0.000000   chg8     0.6352
  H8    O90   dist: 0.994536   chg90   -1.3190
  H8    H9    dist: 1.672475   chg9     0.6457
--------------------------------------------------
 H8     rOH=  0.994536  EF@H_along_bisector= 0.051897 a.u.
                        EF@H_along_OH_bond=  0.054365 a.u.

  H9    H9    dist: 0.000000   chg9     0.6457
  H9    O90   dist: 1.014367   chg90   -1.3190
  H9    H8    dist: 1.672475   chg8     0.6352
--------------------------------------------------
 H9     rOH=  1.014367  EF@H_along_bisector= 0.069973 a.u.
                        EF@H_along_OH_bond=  0.099288 a.u.

 Ow idx: 91
==================================================
  H10   H10   dist: 0.000000   chg10    0.6370
  H10   O91   dist: 1.002876   chg91   -1.3219
  H10   H11   dist: 1.652785   chg11    0.6403
--------------------------------------------------
 H10    rOH=  1.002876  EF@H_along_bisector= 0.059421 a.u.
                        EF@H_along_OH_bond=  0.066950 a.u.

  H11   H11   dist: 0.000000   chg11    0.6403
  H11   O91   dist: 1.006199   chg91   -1.3219
  H11   H10   dist: 1.652785   chg10    0.6370
--------------------------------------------------
 H11    rOH=  1.006199  EF@H_along_bisector= 0.053592 a.u.
                        EF@H_along_OH_bond=  0.067094 a.u.

 Ow idx: 92
==================================================
  H12   H12   dist: 0.000000   chg12    0.6418
  H12   O92   dist: 1.013864   chg92   -1.3296
  H12   H13   dist: 1.635166   chg13    0.6394
--------------------------------------------------
 H12    rOH=  1.013864  EF@H_along_bisector= 0.083872 a.u.
                        EF@H_along_OH_bond=  0.094820 a.u.

  H13   H13   dist: 0.000000   chg13    0.6394
  H13   O92   dist: 1.002436   chg92   -1.3296
  H13   H12   dist: 1.635166   chg12    0.6418
--------------------------------------------------
 H13    rOH=  1.002436  EF@H_along_bisector= 0.062456 a.u.
                        EF@H_along_OH_bond=  0.068858 a.u.

 Ow idx: 93
==================================================
  H14   H14   dist: 0.000000   chg14    0.6346
  H14   O93   dist: 0.994925   chg93   -1.3122
  H14   H15   dist: 1.623866   chg15    0.6440
--------------------------------------------------
 H14    rOH=  0.994925  EF@H_along_bisector= 0.064580 a.u.
                        EF@H_along_OH_bond=  0.057257 a.u.

  H15   H15   dist: 0.000000   chg15    0.6440
  H15   O93   dist: 1.010736   chg93   -1.3122
  H15   H14   dist: 1.623866   chg14    0.6346
--------------------------------------------------
 H15    rOH=  1.010736  EF@H_along_bisector= 0.081823 a.u.
                        EF@H_along_OH_bond=  0.096876 a.u.

 Ow idx: 94
==================================================
  H16   H16   dist: 0.000000   chg16    0.6222
  H16   O94   dist: 1.002251   chg94   -1.2094
  H16   H17   dist: 1.597805   chg17    0.6191
--------------------------------------------------
 H16    rOH=  1.002251  EF@H_along_bisector= 0.065034 a.u.
                        EF@H_along_OH_bond=  0.072093 a.u.

  H17   H17   dist: 0.000000   chg17    0.6191
  H17   O94   dist: 0.993212   chg94   -1.2094
  H17   H16   dist: 1.597805   chg16    0.6222
--------------------------------------------------
 H17    rOH=  0.993212  EF@H_along_bisector= 0.058109 a.u.
                        EF@H_along_OH_bond=  0.064351 a.u.

 Ow idx: 95
==================================================
  H18   H18   dist: 0.000000   chg18    0.6267
  H18   O95   dist: 1.000119   chg95   -1.2021
  H18   H19   dist: 1.608759   chg19    0.6154
--------------------------------------------------
 H18    rOH=  1.000119  EF@H_along_bisector= 0.037965 a.u.
                        EF@H_along_OH_bond=  0.055437 a.u.

  H19   H19   dist: 0.000000   chg19    0.6154
  H19   O95   dist: 0.989474   chg95   -1.2021
  H19   H18   dist: 1.608759   chg18    0.6267
--------------------------------------------------
 H19    rOH=  0.989474  EF@H_along_bisector= 0.036389 a.u.
                        EF@H_along_OH_bond=  0.045720 a.u.

 Ow idx: 96
==================================================
  H20   H20   dist: 0.000000   chg20    0.6096
  H20   O96   dist: 0.979581   chg96   -1.1870
  H20   H21   dist: 1.573506   chg21    0.6111
--------------------------------------------------
 H20    rOH=  0.979581  EF@H_along_bisector= 0.033998 a.u.
                        EF@H_along_OH_bond=  0.039209 a.u.

  H21   H21   dist: 0.000000   chg21    0.6111
  H21   O96   dist: 0.991504   chg96   -1.1870
  H21   H20   dist: 1.573506   chg20    0.6096
--------------------------------------------------
 H21    rOH=  0.991504  EF@H_along_bisector= 0.043982 a.u.
                        EF@H_along_OH_bond=  0.043819 a.u.

 Ow idx: 106
==================================================
  H22   H22   dist: 0.000000   chg22    0.6428
  H22   O106  dist: 0.999399   chg106  -1.3174
  H22   H23   dist: 1.662002   chg23    0.6370
--------------------------------------------------
 H22    rOH=  0.999399  EF@H_along_bisector= 0.048029 a.u.
                        EF@H_along_OH_bond=  0.063016 a.u.

  H23   H23   dist: 0.000000   chg23    0.6370
  H23   O106  dist: 1.000710   chg106  -1.3174
  H23   H22   dist: 1.662002   chg22    0.6428
--------------------------------------------------
 H23    rOH=  1.000710  EF@H_along_bisector= 0.046205 a.u.
                        EF@H_along_OH_bond=  0.063299 a.u.

 Ow idx: 107
==================================================
  H24   H24   dist: 0.000000   chg24    0.6440
  H24   O107  dist: 1.008516   chg107  -1.3243
  H24   H25   dist: 1.632127   chg25    0.6362
--------------------------------------------------
 H24    rOH=  1.008516  EF@H_along_bisector= 0.083843 a.u.
                        EF@H_along_OH_bond=  0.095462 a.u.

  H25   H25   dist: 0.000000   chg25    0.6362
  H25   O107  dist: 1.005876   chg107  -1.3243
  H25   H24   dist: 1.632127   chg24    0.6440
--------------------------------------------------
 H25    rOH=  1.005876  EF@H_along_bisector= 0.061326 a.u.
                        EF@H_along_OH_bond=  0.063764 a.u.

 Ow idx: 108
==================================================
  H26   H26   dist: 0.000000   chg26    0.6352
  H26   O108  dist: 0.994548   chg108  -1.3190
  H26   H27   dist: 1.672489   chg27    0.6457
--------------------------------------------------
 H26    rOH=  0.994548  EF@H_along_bisector= 0.051824 a.u.
                        EF@H_along_OH_bond=  0.054078 a.u.

  H27   H27   dist: 0.000000   chg27    0.6457
  H27   O108  dist: 1.014367   chg108  -1.3190
  H27   H26   dist: 1.672489   chg26    0.6352
--------------------------------------------------
 H27    rOH=  1.014367  EF@H_along_bisector= 0.069981 a.u.
                        EF@H_along_OH_bond=  0.099310 a.u.

 Ow idx: 109
==================================================
  H28   H28   dist: 0.000000   chg28    0.6370
  H28   O109  dist: 1.002876   chg109  -1.3219
  H28   H29   dist: 1.652787   chg29    0.6403
--------------------------------------------------
 H28    rOH=  1.002876  EF@H_along_bisector= 0.059439 a.u.
                        EF@H_along_OH_bond=  0.066947 a.u.

  H29   H29   dist: 0.000000   chg29    0.6403
  H29   O109  dist: 1.006199   chg109  -1.3219
  H29   H28   dist: 1.652787   chg28    0.6370
--------------------------------------------------
 H29    rOH=  1.006199  EF@H_along_bisector= 0.053608 a.u.
                        EF@H_along_OH_bond=  0.067093 a.u.

 Ow idx: 110
==================================================
  H30   H30   dist: 0.000000   chg30    0.6418
  H30   O110  dist: 1.013864   chg110  -1.3296
  H30   H31   dist: 1.635166   chg31    0.6394
--------------------------------------------------
 H30    rOH=  1.013864  EF@H_along_bisector= 0.083850 a.u.
                        EF@H_along_OH_bond=  0.094800 a.u.

  H31   H31   dist: 0.000000   chg31    0.6394
  H31   O110  dist: 1.002440   chg110  -1.3296
  H31   H30   dist: 1.635166   chg30    0.6418
--------------------------------------------------
 H31    rOH=  1.002440  EF@H_along_bisector= 0.062444 a.u.
                        EF@H_along_OH_bond=  0.068867 a.u.

 Ow idx: 111
==================================================
  H32   H32   dist: 0.000000   chg32    0.6346
  H32   O111  dist: 0.994925   chg111  -1.3122
  H32   H33   dist: 1.623862   chg33    0.6440
--------------------------------------------------
 H32    rOH=  0.994925  EF@H_along_bisector= 0.064570 a.u.
                        EF@H_along_OH_bond=  0.057245 a.u.

  H33   H33   dist: 0.000000   chg33    0.6440
  H33   O111  dist: 1.010734   chg111  -1.3122
  H33   H32   dist: 1.623862   chg32    0.6346
--------------------------------------------------
 H33    rOH=  1.010734  EF@H_along_bisector= 0.081818 a.u.
                        EF@H_along_OH_bond=  0.096882 a.u.

 Ow idx: 112
==================================================
  H34   H34   dist: 0.000000   chg34    0.6222
  H34   O112  dist: 1.002256   chg112  -1.2094
  H34   H35   dist: 1.597805   chg35    0.6191
--------------------------------------------------
 H34    rOH=  1.002256  EF@H_along_bisector= 0.065027 a.u.
                        EF@H_along_OH_bond=  0.072095 a.u.

  H35   H35   dist: 0.000000   chg35    0.6191
  H35   O112  dist: 0.993213   chg112  -1.2094
  H35   H34   dist: 1.597805   chg34    0.6222
--------------------------------------------------
 H35    rOH=  0.993213  EF@H_along_bisector= 0.058085 a.u.
                        EF@H_along_OH_bond=  0.064307 a.u.

 Ow idx: 113
==================================================
  H36   H36   dist: 0.000000   chg36    0.6267
  H36   O113  dist: 1.000119   chg113  -1.2021
  H36   H37   dist: 1.608759   chg37    0.6154
--------------------------------------------------
 H36    rOH=  1.000119  EF@H_along_bisector= 0.037991 a.u.
                        EF@H_along_OH_bond=  0.055494 a.u.

  H37   H37   dist: 0.000000   chg37    0.6154
  H37   O113  dist: 0.989474   chg113  -1.2021
  H37   H36   dist: 1.608759   chg36    0.6267
--------------------------------------------------
 H37    rOH=  0.989474  EF@H_along_bisector= 0.036398 a.u.
                        EF@H_along_OH_bond=  0.045710 a.u.

 Ow idx: 114
==================================================
  H38   H38   dist: 0.000000   chg38    0.6096
  H38   O114  dist: 0.979581   chg114  -1.1870
  H38   H39   dist: 1.573500   chg39    0.6111
--------------------------------------------------
 H38    rOH=  0.979581  EF@H_along_bisector= 0.033816 a.u.
                        EF@H_along_OH_bond=  0.038929 a.u.

  H39   H39   dist: 0.000000   chg39    0.6111
  H39   O114  dist: 0.991498   chg114  -1.1870
  H39   H38   dist: 1.573500   chg38    0.6096
--------------------------------------------------
 H39    rOH=  0.991498  EF@H_along_bisector= 0.043960 a.u.
                        EF@H_along_OH_bond=  0.043869 a.u.

 Ow idx: 124
==================================================
  H40   H40   dist: 0.000000   chg40    0.6428
  H40   O124  dist: 0.999399   chg124  -1.3174
  H40   H41   dist: 1.662001   chg41    0.6370
--------------------------------------------------
 H40    rOH=  0.999399  EF@H_along_bisector= 0.048058 a.u.
                        EF@H_along_OH_bond=  0.063019 a.u.

  H41   H41   dist: 0.000000   chg41    0.6370
  H41   O124  dist: 1.000712   chg124  -1.3174
  H41   H40   dist: 1.662001   chg40    0.6428
--------------------------------------------------
 H41    rOH=  1.000712  EF@H_along_bisector= 0.046221 a.u.
                        EF@H_along_OH_bond=  0.063263 a.u.

 Ow idx: 125
==================================================
  H42   H42   dist: 0.000000   chg42    0.6440
  H42   O125  dist: 1.008516   chg125  -1.3243
  H42   H43   dist: 1.632131   chg43    0.6362
--------------------------------------------------
 H42    rOH=  1.008516  EF@H_along_bisector= 0.083822 a.u.
                        EF@H_along_OH_bond=  0.095423 a.u.

  H43   H43   dist: 0.000000   chg43    0.6362
  H43   O125  dist: 1.005876   chg125  -1.3243
  H43   H42   dist: 1.632131   chg42    0.6440
--------------------------------------------------
 H43    rOH=  1.005876  EF@H_along_bisector= 0.061314 a.u.
                        EF@H_along_OH_bond=  0.063798 a.u.

 Ow idx: 126
==================================================
  H44   H44   dist: 0.000000   chg44    0.6352
  H44   O126  dist: 0.994545   chg126  -1.3190
  H44   H45   dist: 1.672482   chg45    0.6457
--------------------------------------------------
 H44    rOH=  0.994545  EF@H_along_bisector= 0.051896 a.u.
                        EF@H_along_OH_bond=  0.054364 a.u.

  H45   H45   dist: 0.000000   chg45    0.6457
  H45   O126  dist: 1.014367   chg126  -1.3190
  H45   H44   dist: 1.672482   chg44    0.6352
--------------------------------------------------
 H45    rOH=  1.014367  EF@H_along_bisector= 0.069978 a.u.
                        EF@H_along_OH_bond=  0.099285 a.u.

 Ow idx: 127
==================================================
  H46   H46   dist: 0.000000   chg46    0.6370
  H46   O127  dist: 1.002876   chg127  -1.3219
  H46   H47   dist: 1.652785   chg47    0.6403
--------------------------------------------------
 H46    rOH=  1.002876  EF@H_along_bisector= 0.059444 a.u.
                        EF@H_along_OH_bond=  0.066951 a.u.

  H47   H47   dist: 0.000000   chg47    0.6403
  H47   O127  dist: 1.006199   chg127  -1.3219
  H47   H46   dist: 1.652785   chg46    0.6370
--------------------------------------------------
 H47    rOH=  1.006199  EF@H_along_bisector= 0.053613 a.u.
                        EF@H_along_OH_bond=  0.067101 a.u.

 Ow idx: 128
==================================================
  H48   H48   dist: 0.000000   chg48    0.6418
  H48   O128  dist: 1.013866   chg128  -1.3296
  H48   H49   dist: 1.635168   chg49    0.6394
--------------------------------------------------
 H48    rOH=  1.013866  EF@H_along_bisector= 0.083867 a.u.
                        EF@H_along_OH_bond=  0.094812 a.u.

  H49   H49   dist: 0.000000   chg49    0.6394
  H49   O128  dist: 1.002431   chg128  -1.3296
  H49   H48   dist: 1.635168   chg48    0.6418
--------------------------------------------------
 H49    rOH=  1.002431  EF@H_along_bisector= 0.062451 a.u.
                        EF@H_along_OH_bond=  0.068872 a.u.

 Ow idx: 129
==================================================
  H50   H50   dist: 0.000000   chg50    0.6346
  H50   O129  dist: 0.994925   chg129  -1.3122
  H50   H51   dist: 1.623862   chg51    0.6440
--------------------------------------------------
 H50    rOH=  0.994925  EF@H_along_bisector= 0.064580 a.u.
                        EF@H_along_OH_bond=  0.057255 a.u.

  H51   H51   dist: 0.000000   chg51    0.6440
  H51   O129  dist: 1.010734   chg129  -1.3122
  H51   H50   dist: 1.623862   chg50    0.6346
--------------------------------------------------
 H51    rOH=  1.010734  EF@H_along_bisector= 0.081830 a.u.
                        EF@H_along_OH_bond=  0.096881 a.u.

 Ow idx: 130
==================================================
  H52   H52   dist: 0.000000   chg52    0.6222
  H52   O130  dist: 1.002256   chg130  -1.2094
  H52   H53   dist: 1.597814   chg53    0.6191
--------------------------------------------------
 H52    rOH=  1.002256  EF@H_along_bisector= 0.065053 a.u.
                        EF@H_along_OH_bond=  0.072139 a.u.

  H53   H53   dist: 0.000000   chg53    0.6191
  H53   O130  dist: 0.993212   chg130  -1.2094
  H53   H52   dist: 1.597814   chg52    0.6222
--------------------------------------------------
 H53    rOH=  0.993212  EF@H_along_bisector= 0.058096 a.u.
                        EF@H_along_OH_bond=  0.064299 a.u.

 Ow idx: 131
==================================================
  H54   H54   dist: 0.000000   chg54    0.6267
  H54   O131  dist: 1.000119   chg131  -1.2021
  H54   H55   dist: 1.608749   chg55    0.6154
--------------------------------------------------
 H54    rOH=  1.000119  EF@H_along_bisector= 0.037984 a.u.
                        EF@H_along_OH_bond=  0.055493 a.u.

  H55   H55   dist: 0.000000   chg55    0.6154
  H55   O131  dist: 0.989465   chg131  -1.2021
  H55   H54   dist: 1.608749   chg54    0.6267
--------------------------------------------------
 H55    rOH=  0.989465  EF@H_along_bisector= 0.036374 a.u.
                        EF@H_along_OH_bond=  0.045686 a.u.

 Ow idx: 132
==================================================
  H56   H56   dist: 0.000000   chg56    0.6096
  H56   O132  dist: 0.979581   chg132  -1.1870
  H56   H57   dist: 1.573506   chg57    0.6111
--------------------------------------------------
 H56    rOH=  0.979581  EF@H_along_bisector= 0.033810 a.u.
                        EF@H_along_OH_bond=  0.038921 a.u.

  H57   H57   dist: 0.000000   chg57    0.6111
  H57   O132  dist: 0.991504   chg132  -1.1870
  H57   H56   dist: 1.573506   chg56    0.6096
--------------------------------------------------
 H57    rOH=  0.991504  EF@H_along_bisector= 0.043953 a.u.
                        EF@H_along_OH_bond=  0.043866 a.u.

 Ow idx: 142
==================================================
  H58   H58   dist: 0.000000   chg58    0.6428
  H58   O142  dist: 0.999393   chg142  -1.3174
  H58   H59   dist: 1.661999   chg59    0.6370
--------------------------------------------------
 H58    rOH=  0.999393  EF@H_along_bisector= 0.048044 a.u.
                        EF@H_along_OH_bond=  0.063014 a.u.

  H59   H59   dist: 0.000000   chg59    0.6370
  H59   O142  dist: 1.000715   chg142  -1.3174
  H59   H58   dist: 1.661999   chg58    0.6428
--------------------------------------------------
 H59    rOH=  1.000715  EF@H_along_bisector= 0.046219 a.u.
                        EF@H_along_OH_bond=  0.063275 a.u.

 Ow idx: 143
==================================================
  H60   H60   dist: 0.000000   chg60    0.6440
  H60   O143  dist: 1.008516   chg143  -1.3243
  H60   H61   dist: 1.632127   chg61    0.6362
--------------------------------------------------
 H60    rOH=  1.008516  EF@H_along_bisector= 0.083841 a.u.
                        EF@H_along_OH_bond=  0.095460 a.u.

  H61   H61   dist: 0.000000   chg61    0.6362
  H61   O143  dist: 1.005870   chg143  -1.3243
  H61   H60   dist: 1.632127   chg60    0.6440
--------------------------------------------------
 H61    rOH=  1.005870  EF@H_along_bisector= 0.061311 a.u.
                        EF@H_along_OH_bond=  0.063778 a.u.

 Ow idx: 144
==================================================
  H62   H62   dist: 0.000000   chg62    0.6352
  H62   O144  dist: 0.994536   chg144  -1.3190
  H62   H63   dist: 1.672482   chg63    0.6457
--------------------------------------------------
 H62    rOH=  0.994536  EF@H_along_bisector= 0.051903 a.u.
                        EF@H_along_OH_bond=  0.054372 a.u.

  H63   H63   dist: 0.000000   chg63    0.6457
  H63   O144  dist: 1.014368   chg144  -1.3190
  H63   H62   dist: 1.672482   chg62    0.6352
--------------------------------------------------
 H63    rOH=  1.014368  EF@H_along_bisector= 0.069985 a.u.
                        EF@H_along_OH_bond=  0.099284 a.u.

 Ow idx: 145
==================================================
  H64   H64   dist: 0.000000   chg64    0.6370
  H64   O145  dist: 1.002876   chg145  -1.3219
  H64   H65   dist: 1.652788   chg65    0.6403
--------------------------------------------------
 H64    rOH=  1.002876  EF@H_along_bisector= 0.059455 a.u.
                        EF@H_along_OH_bond=  0.066938 a.u.

  H65   H65   dist: 0.000000   chg65    0.6403
  H65   O145  dist: 1.006202   chg145  -1.3219
  H65   H64   dist: 1.652788   chg64    0.6370
--------------------------------------------------
 H65    rOH=  1.006202  EF@H_along_bisector= 0.053629 a.u.
                        EF@H_along_OH_bond=  0.067108 a.u.

 Ow idx: 146
==================================================
  H66   H66   dist: 0.000000   chg66    0.6418
  H66   O146  dist: 1.013864   chg146  -1.3296
  H66   H67   dist: 1.635159   chg67    0.6394
--------------------------------------------------
 H66    rOH=  1.013864  EF@H_along_bisector= 0.083845 a.u.
                        EF@H_along_OH_bond=  0.094789 a.u.

  H67   H67   dist: 0.000000   chg67    0.6394
  H67   O146  dist: 1.002427   chg146  -1.3296
  H67   H66   dist: 1.635159   chg66    0.6418
--------------------------------------------------
 H67    rOH=  1.002427  EF@H_along_bisector= 0.062434 a.u.
                        EF@H_along_OH_bond=  0.068880 a.u.

 Ow idx: 147
==================================================
  H68   H68   dist: 0.000000   chg68    0.6346
  H68   O147  dist: 0.994925   chg147  -1.3122
  H68   H69   dist: 1.623858   chg69    0.6440
--------------------------------------------------
 H68    rOH=  0.994925  EF@H_along_bisector= 0.064561 a.u.
                        EF@H_along_OH_bond=  0.057267 a.u.

  H69   H69   dist: 0.000000   chg69    0.6440
  H69   O147  dist: 1.010726   chg147  -1.3122
  H69   H68   dist: 1.623858   chg68    0.6346
--------------------------------------------------
 H69    rOH=  1.010726  EF@H_along_bisector= 0.081821 a.u.
                        EF@H_along_OH_bond=  0.096869 a.u.

 Ow idx: 148
==================================================
  H70   H70   dist: 0.000000   chg70    0.6222
  H70   O148  dist: 1.002251   chg148  -1.2094
  H70   H71   dist: 1.597805   chg71    0.6191
--------------------------------------------------
 H70    rOH=  1.002251  EF@H_along_bisector= 0.065026 a.u.
                        EF@H_along_OH_bond=  0.072103 a.u.

  H71   H71   dist: 0.000000   chg71    0.6191
  H71   O148  dist: 0.993212   chg148  -1.2094
  H71   H70   dist: 1.597805   chg70    0.6222
--------------------------------------------------
 H71    rOH=  0.993212  EF@H_along_bisector= 0.058083 a.u.
                        EF@H_along_OH_bond=  0.064297 a.u.

 Ow idx: 149
==================================================
  H72   H72   dist: 0.000000   chg72    0.6267
  H72   O149  dist: 1.000119   chg149  -1.2021
  H72   H73   dist: 1.608759   chg73    0.6154
--------------------------------------------------
 H72    rOH=  1.000119  EF@H_along_bisector= 0.037985 a.u.
                        EF@H_along_OH_bond=  0.055495 a.u.

  H73   H73   dist: 0.000000   chg73    0.6154
  H73   O149  dist: 0.989479   chg149  -1.2021
  H73   H72   dist: 1.608759   chg72    0.6267
--------------------------------------------------
 H73    rOH=  0.989479  EF@H_along_bisector= 0.036393 a.u.
                        EF@H_along_OH_bond=  0.045704 a.u.

 Ow idx: 150
==================================================
  H74   H74   dist: 0.000000   chg74    0.6096
  H74   O150  dist: 0.979581   chg150  -1.1870
  H74   H75   dist: 1.573500   chg75    0.6111
--------------------------------------------------
 H74    rOH=  0.979581  EF@H_along_bisector= 0.033812 a.u.
                        EF@H_along_OH_bond=  0.038930 a.u.

  H75   H75   dist: 0.000000   chg75    0.6111
  H75   O150  dist: 0.991498   chg150  -1.1870
  H75   H74   dist: 1.573500   chg74    0.6096
--------------------------------------------------
 H75    rOH=  0.991498  EF@H_along_bisector= 0.043952 a.u.
                        EF@H_along_OH_bond=  0.043859 a.u.

Results from the DVR calculations for the OH stretches

In [7]:
# Take only the rows that contain data
DVR_data= structure.row.data.DVR_data[ ~np.all(structure.row.data.DVR_data == 0, axis=1) ]

# Calculate the anharmonic frequency E1-E2, then add it to the DVR_data
def calc_anhfreq(x):
    return np.append(x,x[2]-x[1])
DVR_data= np.apply_along_axis(calc_anhfreq, axis=1, arr=DVR_data)

# Print extracted and calculated data
print(tabulate(DVR_data, headers=["Harmonic [cm-1]", "E0 [eV]","E1 [eV]","E2 [eV]", "Anharmonic [cm-1]"]))
  Harmonic [cm-1]    E0 [eV]    E1 [eV]    E2 [eV]    Anharmonic [cm-1]
-----------------  ---------  ---------  ---------  -------------------
          3179.2     1550.78    4414.91    6933.87              2864.13
          3137.25    1527.16    4330.91    6770.09              2803.75
          3022.41    1469.35    4154.44    6474.03              2685.09
          3060.48    1487.08    4202.43    6543.59              2715.34
          3278.03    1604.6     4597.52    7285.14              2992.91
          2926.6     1418.18    3984.3     6165.43              2566.12
          3115.3     1516.64    4301.4     6721.81              2784.76
          3057.02    1485.43    4197.83    6533.89              2712.4
          2937.51    1423.5     4001.69    6208.73              2578.19
          3114.22    1516.41    4302.9     6736.06              2786.49
          3268.95    1599.41    4578.67    7244.98              2979.26
          2997.85    1456.58    4114.13    6404.96              2657.55
          3167.22    1547.77    4419.71    6976.39              2871.95
          3336.44    1637.7     4715.44    7520.78              3077.74
          3192.08    1558.6     4445.61    7002.42              2887.01
          3391.72    1666.18    4804.79    7677.14              3138.6
          3616.24    1788.05    5213.32    8447.18              3425.27
          3360.2     1648.92    4746.1     7563.39              3097.17

PES data example

In [8]:
# Collect all PES data
print ("=== Labels for OH_PES associated with the structure ===")
all_PES_keys= ([key for key, value in structure.row.data.items() if 'OH_PES' in key])
print(all_PES_keys)
all_PES= [{key:value} for key, value in structure.row.data.items() if 'OH_PES' in key]
all_PES
=== Labels for OH_PES associated with the structure ===
['OH_PES_O91.H11', 'OH_PES_O89.H07', 'OH_PES_O89.H06', 'OH_PES_O95.H18', 'OH_PES_O90.H09', 'OH_PES_O91.H10', 'OH_PES_O90.H08', 'OH_PES_O93.H14', 'OH_PES_O92.H13', 'OH_PES_O88.H04', 'OH_PES_O95.H19', 'OH_PES_O93.H15', 'OH_PES_O92.H12', 'OH_PES_O94.H16', 'OH_PES_O94.H17', 'OH_PES_O88.H05', 'OH_PES_O96.H21', 'OH_PES_O96.H20']
Out[8]:
[{'OH_PES_O91.H11': array([[ 6.31203000e-01, -8.74305181e+02],
         [ 6.46203000e-01, -8.75330831e+02],
         [ 6.61203000e-01, -8.76242815e+02],
         [ 6.76203000e-01, -8.77052612e+02],
         [ 6.91203000e-01, -8.77770556e+02],
         [ 7.06203000e-01, -8.78405950e+02],
         [ 7.21203000e-01, -8.78967191e+02],
         [ 7.36203000e-01, -8.79461842e+02],
         [ 7.51203000e-01, -8.79896708e+02],
         [ 7.66203000e-01, -8.80277924e+02],
         [ 7.81203000e-01, -8.80611022e+02],
         [ 7.96203000e-01, -8.80900985e+02],
         [ 8.11203000e-01, -8.81152313e+02],
         [ 8.26203000e-01, -8.81369058e+02],
         [ 8.41203000e-01, -8.81554858e+02],
         [ 8.56203000e-01, -8.81712994e+02],
         [ 8.71203000e-01, -8.81846418e+02],
         [ 8.86203000e-01, -8.81957788e+02],
         [ 9.01203000e-01, -8.82049496e+02],
         [ 9.16203000e-01, -8.82123709e+02],
         [ 9.31203000e-01, -8.82182376e+02],
         [ 9.46203000e-01, -8.82227247e+02],
         [ 9.61203000e-01, -8.82259877e+02],
         [ 9.76203000e-01, -8.82281681e+02],
         [ 9.91203000e-01, -8.82293947e+02],
         [ 1.00620000e+00, -8.82297821e+02],
         [ 1.02120000e+00, -8.82294348e+02],
         [ 1.03620000e+00, -8.82284460e+02],
         [ 1.05120000e+00, -8.82269014e+02],
         [ 1.06620000e+00, -8.82248783e+02],
         [ 1.08120000e+00, -8.82224463e+02],
         [ 1.09620000e+00, -8.82196684e+02],
         [ 1.11120000e+00, -8.82166005e+02],
         [ 1.12620000e+00, -8.82132939e+02],
         [ 1.14120000e+00, -8.82097953e+02],
         [ 1.15620000e+00, -8.82061460e+02],
         [ 1.17120000e+00, -8.82023845e+02],
         [ 1.18620000e+00, -8.81985430e+02],
         [ 1.20120000e+00, -8.81946519e+02],
         [ 1.21620000e+00, -8.81907388e+02],
         [ 1.23120000e+00, -8.81868268e+02],
         [ 1.24620000e+00, -8.81829366e+02],
         [ 1.26120000e+00, -8.81790875e+02],
         [ 1.27620000e+00, -8.81752935e+02],
         [ 1.29120000e+00, -8.81715683e+02],
         [ 1.30620000e+00, -8.81679230e+02],
         [ 1.32120000e+00, -8.81643660e+02],
         [ 1.33620000e+00, -8.81609050e+02],
         [ 1.35120000e+00, -8.81575452e+02],
         [ 1.36620000e+00, -8.81542893e+02],
         [ 1.38120000e+00, -8.81511394e+02],
         [ 1.39620000e+00, -8.81480942e+02],
         [ 1.41120000e+00, -8.81451512e+02],
         [ 1.42620000e+00, -8.81423051e+02],
         [ 1.44120000e+00, -8.81395501e+02],
         [ 1.45620000e+00, -8.81368786e+02],
         [ 1.47120000e+00, -8.81342803e+02],
         [ 1.48620000e+00, -8.81317440e+02],
         [ 1.50120000e+00, -8.81292554e+02],
         [ 1.51620000e+00, -8.81267976e+02],
         [ 1.53120000e+00, -8.81243515e+02],
         [ 1.54620000e+00, -8.81218963e+02],
         [ 1.56120000e+00, -8.81194055e+02],
         [ 1.57620000e+00, -8.81168521e+02],
         [ 1.59120000e+00, -8.81142061e+02],
         [ 1.60620000e+00, -8.81114327e+02],
         [ 1.62120000e+00, -8.81084929e+02],
         [ 1.63620000e+00, -8.81053445e+02],
         [ 1.65120000e+00, -8.81019395e+02],
         [ 1.66620000e+00, -8.80982251e+02],
         [ 1.68120000e+00, -8.80941429e+02]])},
 {'OH_PES_O89.H07': array([[ 6.30877000e-01, -8.74288218e+02],
         [ 6.45877000e-01, -8.75316308e+02],
         [ 6.60877000e-01, -8.76230454e+02],
         [ 6.75877000e-01, -8.77042155e+02],
         [ 6.90877000e-01, -8.77761762e+02],
         [ 7.05877000e-01, -8.78398619e+02],
         [ 7.20877000e-01, -8.78961133e+02],
         [ 7.35877000e-01, -8.79456884e+02],
         [ 7.50877000e-01, -8.79892700e+02],
         [ 7.65877000e-01, -8.80274740e+02],
         [ 7.80877000e-01, -8.80608547e+02],
         [ 7.95877000e-01, -8.80899109e+02],
         [ 8.10877000e-01, -8.81150937e+02],
         [ 8.25877000e-01, -8.81368089e+02],
         [ 8.40877000e-01, -8.81554217e+02],
         [ 8.55877000e-01, -8.81712609e+02],
         [ 8.70877000e-01, -8.81846229e+02],
         [ 8.85877000e-01, -8.81957749e+02],
         [ 9.00877000e-01, -8.82049582e+02],
         [ 9.15877000e-01, -8.82123876e+02],
         [ 9.30877000e-01, -8.82182576e+02],
         [ 9.45877000e-01, -8.82227433e+02],
         [ 9.60877000e-01, -8.82260039e+02],
         [ 9.75877000e-01, -8.82281802e+02],
         [ 9.90877000e-01, -8.82294015e+02],
         [ 1.00588000e+00, -8.82297821e+02],
         [ 1.02088000e+00, -8.82294274e+02],
         [ 1.03588000e+00, -8.82284314e+02],
         [ 1.05088000e+00, -8.82268797e+02],
         [ 1.06588000e+00, -8.82248496e+02],
         [ 1.08088000e+00, -8.82224095e+02],
         [ 1.09588000e+00, -8.82196230e+02],
         [ 1.11088000e+00, -8.82165476e+02],
         [ 1.12588000e+00, -8.82132334e+02],
         [ 1.14088000e+00, -8.82097279e+02],
         [ 1.15588000e+00, -8.82060727e+02],
         [ 1.17088000e+00, -8.82023049e+02],
         [ 1.18588000e+00, -8.81984579e+02],
         [ 1.20088000e+00, -8.81945620e+02],
         [ 1.21588000e+00, -8.81906440e+02],
         [ 1.23088000e+00, -8.81867266e+02],
         [ 1.24588000e+00, -8.81828301e+02],
         [ 1.26088000e+00, -8.81789738e+02],
         [ 1.27588000e+00, -8.81751720e+02],
         [ 1.29088000e+00, -8.81714383e+02],
         [ 1.30588000e+00, -8.81677831e+02],
         [ 1.32088000e+00, -8.81642148e+02],
         [ 1.33588000e+00, -8.81607405e+02],
         [ 1.35088000e+00, -8.81573641e+02],
         [ 1.36588000e+00, -8.81540882e+02],
         [ 1.38088000e+00, -8.81509132e+02],
         [ 1.39588000e+00, -8.81478371e+02],
         [ 1.41088000e+00, -8.81448565e+02],
         [ 1.42588000e+00, -8.81419661e+02],
         [ 1.44088000e+00, -8.81391582e+02],
         [ 1.45588000e+00, -8.81364220e+02],
         [ 1.47088000e+00, -8.81337461e+02],
         [ 1.48588000e+00, -8.81311165e+02],
         [ 1.50088000e+00, -8.81285166e+02],
         [ 1.51588000e+00, -8.81259266e+02],
         [ 1.53088000e+00, -8.81233243e+02],
         [ 1.54588000e+00, -8.81206842e+02],
         [ 1.56088000e+00, -8.81179772e+02],
         [ 1.57588000e+00, -8.81151717e+02],
         [ 1.59088000e+00, -8.81122300e+02],
         [ 1.60588000e+00, -8.81091134e+02],
         [ 1.62088000e+00, -8.81057733e+02],
         [ 1.63588000e+00, -8.81021612e+02],
         [ 1.65088000e+00, -8.80982209e+02],
         [ 1.66588000e+00, -8.80938891e+02],
         [ 1.68088000e+00, -8.80890954e+02]])},
 {'OH_PES_O89.H06': array([[ 6.33519000e-01, -8.74451732e+02],
         [ 6.48519000e-01, -8.75459286e+02],
         [ 6.63519000e-01, -8.76355079e+02],
         [ 6.78519000e-01, -8.77150400e+02],
         [ 6.93519000e-01, -8.77855411e+02],
         [ 7.08519000e-01, -8.78479277e+02],
         [ 7.23519000e-01, -8.79030251e+02],
         [ 7.38519000e-01, -8.79515773e+02],
         [ 7.53519000e-01, -8.79942555e+02],
         [ 7.68519000e-01, -8.80316636e+02],
         [ 7.83519000e-01, -8.80643456e+02],
         [ 7.98519000e-01, -8.80927919e+02],
         [ 8.13519000e-01, -8.81174438e+02],
         [ 8.28519000e-01, -8.81386993e+02],
         [ 8.43519000e-01, -8.81569166e+02],
         [ 8.58519000e-01, -8.81724200e+02],
         [ 8.73519000e-01, -8.81855009e+02],
         [ 8.88519000e-01, -8.81964193e+02],
         [ 9.03519000e-01, -8.82054120e+02],
         [ 9.18519000e-01, -8.82126901e+02],
         [ 9.33519000e-01, -8.82184430e+02],
         [ 9.48519000e-01, -8.82228433e+02],
         [ 9.63519000e-01, -8.82260440e+02],
         [ 9.78519000e-01, -8.82281862e+02],
         [ 9.93519000e-01, -8.82293945e+02],
         [ 1.00852000e+00, -8.82297821e+02],
         [ 1.02352000e+00, -8.82294506e+02],
         [ 1.03852000e+00, -8.82284912e+02],
         [ 1.05352000e+00, -8.82269872e+02],
         [ 1.06852000e+00, -8.82250130e+02],
         [ 1.08352000e+00, -8.82226363e+02],
         [ 1.09852000e+00, -8.82199186e+02],
         [ 1.11352000e+00, -8.82169149e+02],
         [ 1.12852000e+00, -8.82136756e+02],
         [ 1.14352000e+00, -8.82102454e+02],
         [ 1.15852000e+00, -8.82066647e+02],
         [ 1.17352000e+00, -8.82029685e+02],
         [ 1.18852000e+00, -8.81991893e+02],
         [ 1.20352000e+00, -8.81953563e+02],
         [ 1.21852000e+00, -8.81914950e+02],
         [ 1.23352000e+00, -8.81876305e+02],
         [ 1.24852000e+00, -8.81837824e+02],
         [ 1.26352000e+00, -8.81799685e+02],
         [ 1.27852000e+00, -8.81762046e+02],
         [ 1.29352000e+00, -8.81725034e+02],
         [ 1.30852000e+00, -8.81688758e+02],
         [ 1.32352000e+00, -8.81653310e+02],
         [ 1.33852000e+00, -8.81618772e+02],
         [ 1.35352000e+00, -8.81585211e+02],
         [ 1.36852000e+00, -8.81552653e+02],
         [ 1.38352000e+00, -8.81521122e+02],
         [ 1.39852000e+00, -8.81490617e+02],
         [ 1.41352000e+00, -8.81461098e+02],
         [ 1.42852000e+00, -8.81432538e+02],
         [ 1.44352000e+00, -8.81404870e+02],
         [ 1.45852000e+00, -8.81378030e+02],
         [ 1.47352000e+00, -8.81351922e+02],
         [ 1.48852000e+00, -8.81326427e+02],
         [ 1.50352000e+00, -8.81301415e+02],
         [ 1.51852000e+00, -8.81276722e+02],
         [ 1.53352000e+00, -8.81252155e+02],
         [ 1.54852000e+00, -8.81227506e+02],
         [ 1.56352000e+00, -8.81202546e+02],
         [ 1.57852000e+00, -8.81177012e+02],
         [ 1.59352000e+00, -8.81150613e+02],
         [ 1.60852000e+00, -8.81123028e+02],
         [ 1.62352000e+00, -8.81093893e+02],
         [ 1.63852000e+00, -8.81062824e+02],
         [ 1.65352000e+00, -8.81029371e+02],
         [ 1.66852000e+00, -8.80993048e+02],
         [ 1.68352000e+00, -8.80953334e+02]])},
 {'OH_PES_O95.H18': array([[ 6.25121000e-01, -8.73848802e+02],
         [ 6.40121000e-01, -8.74927356e+02],
         [ 6.55121000e-01, -8.75886996e+02],
         [ 6.70121000e-01, -8.76739680e+02],
         [ 6.85121000e-01, -8.77496192e+02],
         [ 7.00121000e-01, -8.78166253e+02],
         [ 7.15121000e-01, -8.78758611e+02],
         [ 7.30121000e-01, -8.79281158e+02],
         [ 7.45121000e-01, -8.79741001e+02],
         [ 7.60121000e-01, -8.80144537e+02],
         [ 7.75121000e-01, -8.80497526e+02],
         [ 7.90121000e-01, -8.80805185e+02],
         [ 8.05121000e-01, -8.81072197e+02],
         [ 8.20121000e-01, -8.81302782e+02],
         [ 8.35121000e-01, -8.81500731e+02],
         [ 8.50121000e-01, -8.81669457e+02],
         [ 8.65121000e-01, -8.81812060e+02],
         [ 8.80121000e-01, -8.81931310e+02],
         [ 8.95121000e-01, -8.82029703e+02],
         [ 9.10121000e-01, -8.82109487e+02],
         [ 9.25121000e-01, -8.82172699e+02],
         [ 9.40121000e-01, -8.82221150e+02],
         [ 9.55121000e-01, -8.82256483e+02],
         [ 9.70121000e-01, -8.82280166e+02],
         [ 9.85121000e-01, -8.82293543e+02],
         [ 1.00012000e+00, -8.82297821e+02],
         [ 1.01512000e+00, -8.82294077e+02],
         [ 1.03012000e+00, -8.82283291e+02],
         [ 1.04512000e+00, -8.82266366e+02],
         [ 1.06012000e+00, -8.82244109e+02],
         [ 1.07512000e+00, -8.82217243e+02],
         [ 1.09012000e+00, -8.82186437e+02],
         [ 1.10512000e+00, -8.82152282e+02],
         [ 1.12012000e+00, -8.82115333e+02],
         [ 1.13512000e+00, -8.82076082e+02],
         [ 1.15012000e+00, -8.82034983e+02],
         [ 1.16512000e+00, -8.81992425e+02],
         [ 1.18012000e+00, -8.81948784e+02],
         [ 1.19512000e+00, -8.81904384e+02],
         [ 1.21012000e+00, -8.81859521e+02],
         [ 1.22512000e+00, -8.81814455e+02],
         [ 1.24012000e+00, -8.81769425e+02],
         [ 1.25512000e+00, -8.81724649e+02],
         [ 1.27012000e+00, -8.81680297e+02],
         [ 1.28512000e+00, -8.81636528e+02],
         [ 1.30012000e+00, -8.81593489e+02],
         [ 1.31512000e+00, -8.81551309e+02],
         [ 1.33012000e+00, -8.81510078e+02],
         [ 1.34512000e+00, -8.81469873e+02],
         [ 1.36012000e+00, -8.81430760e+02],
         [ 1.37512000e+00, -8.81392792e+02],
         [ 1.39012000e+00, -8.81355994e+02],
         [ 1.40512000e+00, -8.81320363e+02],
         [ 1.42012000e+00, -8.81285902e+02],
         [ 1.43512000e+00, -8.81252599e+02],
         [ 1.45012000e+00, -8.81220405e+02],
         [ 1.46512000e+00, -8.81189263e+02],
         [ 1.48012000e+00, -8.81159105e+02],
         [ 1.49512000e+00, -8.81129845e+02],
         [ 1.51012000e+00, -8.81101371e+02],
         [ 1.52512000e+00, -8.81073559e+02],
         [ 1.54012000e+00, -8.81046244e+02],
         [ 1.55512000e+00, -8.81019265e+02],
         [ 1.57012000e+00, -8.80992429e+02],
         [ 1.58512000e+00, -8.80965510e+02],
         [ 1.60012000e+00, -8.80938253e+02],
         [ 1.61512000e+00, -8.80910370e+02],
         [ 1.63012000e+00, -8.80881550e+02],
         [ 1.64512000e+00, -8.80851427e+02],
         [ 1.66012000e+00, -8.80819605e+02],
         [ 1.67512000e+00, -8.80785638e+02]])},
 {'OH_PES_O90.H09': array([[ 6.39369000e-01, -8.74826447e+02],
         [ 6.54369000e-01, -8.75789361e+02],
         [ 6.69369000e-01, -8.76645112e+02],
         [ 6.84369000e-01, -8.77404538e+02],
         [ 6.99369000e-01, -8.78077405e+02],
         [ 7.14369000e-01, -8.78672521e+02],
         [ 7.29369000e-01, -8.79197801e+02],
         [ 7.44369000e-01, -8.79660392e+02],
         [ 7.59369000e-01, -8.80066741e+02],
         [ 7.74369000e-01, -8.80422655e+02],
         [ 7.89369000e-01, -8.80733364e+02],
         [ 8.04369000e-01, -8.81003575e+02],
         [ 8.19369000e-01, -8.81237536e+02],
         [ 8.34369000e-01, -8.81439069e+02],
         [ 8.49369000e-01, -8.81611614e+02],
         [ 8.64369000e-01, -8.81758286e+02],
         [ 8.79369000e-01, -8.81881888e+02],
         [ 8.94369000e-01, -8.81984925e+02],
         [ 9.09369000e-01, -8.82069660e+02],
         [ 9.24369000e-01, -8.82138126e+02],
         [ 9.39369000e-01, -8.82192152e+02],
         [ 9.54369000e-01, -8.82233377e+02],
         [ 9.69369000e-01, -8.82263283e+02],
         [ 9.84369000e-01, -8.82283207e+02],
         [ 9.99369000e-01, -8.82294363e+02],
         [ 1.01437000e+00, -8.82297821e+02],
         [ 1.02937000e+00, -8.82294560e+02],
         [ 1.04437000e+00, -8.82285462e+02],
         [ 1.05937000e+00, -8.82271306e+02],
         [ 1.07437000e+00, -8.82252808e+02],
         [ 1.08937000e+00, -8.82230613e+02],
         [ 1.10437000e+00, -8.82205318e+02],
         [ 1.11937000e+00, -8.82177443e+02],
         [ 1.13437000e+00, -8.82147456e+02],
         [ 1.14937000e+00, -8.82115783e+02],
         [ 1.16437000e+00, -8.82082800e+02],
         [ 1.17937000e+00, -8.82048844e+02],
         [ 1.19437000e+00, -8.82014215e+02],
         [ 1.20937000e+00, -8.81979199e+02],
         [ 1.22437000e+00, -8.81944042e+02],
         [ 1.23937000e+00, -8.81908949e+02],
         [ 1.25437000e+00, -8.81874100e+02],
         [ 1.26937000e+00, -8.81839650e+02],
         [ 1.28437000e+00, -8.81805738e+02],
         [ 1.29937000e+00, -8.81772461e+02],
         [ 1.31437000e+00, -8.81739917e+02],
         [ 1.32937000e+00, -8.81708175e+02],
         [ 1.34437000e+00, -8.81677276e+02],
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         [ 9.78210000e-01, -8.82292130e+02],
         [ 9.93211000e-01, -8.82296848e+02],
         [ 1.00821000e+00, -8.82292798e+02],
         [ 1.02321000e+00, -8.82281005e+02],
         [ 1.03821000e+00, -8.82262408e+02],
         [ 1.05321000e+00, -8.82237836e+02],
         [ 1.06821000e+00, -8.82208049e+02],
         [ 1.08321000e+00, -8.82173730e+02],
         [ 1.09821000e+00, -8.82135513e+02],
         [ 1.11321000e+00, -8.82093962e+02],
         [ 1.12821000e+00, -8.82049596e+02],
         [ 1.14321000e+00, -8.82002897e+02],
         [ 1.15821000e+00, -8.81954282e+02],
         [ 1.17321000e+00, -8.81904140e+02],
         [ 1.18821000e+00, -8.81852823e+02],
         [ 1.20321000e+00, -8.81800653e+02],
         [ 1.21821000e+00, -8.81747910e+02],
         [ 1.23321000e+00, -8.81694860e+02],
         [ 1.24821000e+00, -8.81641736e+02],
         [ 1.26321000e+00, -8.81588755e+02],
         [ 1.27821000e+00, -8.81536106e+02],
         [ 1.29321000e+00, -8.81483965e+02],
         [ 1.30821000e+00, -8.81432475e+02],
         [ 1.32321000e+00, -8.81381771e+02],
         [ 1.33821000e+00, -8.81331968e+02],
         [ 1.35321000e+00, -8.81283167e+02],
         [ 1.36821000e+00, -8.81235471e+02],
         [ 1.38321000e+00, -8.81188959e+02],
         [ 1.39821000e+00, -8.81143686e+02],
         [ 1.41321000e+00, -8.81099704e+02],
         [ 1.42821000e+00, -8.81057062e+02],
         [ 1.44321000e+00, -8.81015784e+02],
         [ 1.45821000e+00, -8.80975896e+02],
         [ 1.47321000e+00, -8.80937424e+02],
         [ 1.48821000e+00, -8.80900376e+02],
         [ 1.50321000e+00, -8.80864744e+02],
         [ 1.51821000e+00, -8.80830511e+02],
         [ 1.53321000e+00, -8.80797668e+02],
         [ 1.54821000e+00, -8.80766174e+02],
         [ 1.56321000e+00, -8.80736010e+02],
         [ 1.57821000e+00, -8.80707132e+02],
         [ 1.59321000e+00, -8.80679481e+02],
         [ 1.60821000e+00, -8.80652991e+02],
         [ 1.62321000e+00, -8.80627583e+02],
         [ 1.63821000e+00, -8.80603165e+02],
         [ 1.65321000e+00, -8.80579648e+02],
         [ 1.66821000e+00, -8.80556920e+02]])},
 {'OH_PES_O88.H05': array([[ 6.25716000e-01, -8.73955408e+02],
         [ 6.40716000e-01, -8.75023856e+02],
         [ 6.55716000e-01, -8.75974133e+02],
         [ 6.70716000e-01, -8.76818149e+02],
         [ 6.85716000e-01, -8.77566626e+02],
         [ 7.00716000e-01, -8.78229227e+02],
         [ 7.15716000e-01, -8.78814686e+02],
         [ 7.30716000e-01, -8.79330845e+02],
         [ 7.45716000e-01, -8.79784779e+02],
         [ 7.60716000e-01, -8.80182862e+02],
         [ 7.75716000e-01, -8.80530836e+02],
         [ 7.90716000e-01, -8.80833880e+02],
         [ 8.05716000e-01, -8.81096658e+02],
         [ 8.20716000e-01, -8.81323368e+02],
         [ 8.35716000e-01, -8.81517798e+02],
         [ 8.50716000e-01, -8.81683362e+02],
         [ 8.65716000e-01, -8.81823113e+02],
         [ 8.80716000e-01, -8.81939827e+02],
         [ 8.95716000e-01, -8.82036001e+02],
         [ 9.10716000e-01, -8.82113870e+02],
         [ 9.25716000e-01, -8.82175458e+02],
         [ 9.40716000e-01, -8.82222586e+02],
         [ 9.55716000e-01, -8.82256888e+02],
         [ 9.70716000e-01, -8.82279826e+02],
         [ 9.85716000e-01, -8.82292736e+02],
         [ 1.00072000e+00, -8.82296831e+02],
         [ 1.01572000e+00, -8.82293181e+02],
         [ 1.03072000e+00, -8.82282767e+02],
         [ 1.04572000e+00, -8.82266481e+02],
         [ 1.06072000e+00, -8.82245120e+02],
         [ 1.07572000e+00, -8.82219413e+02],
         [ 1.09072000e+00, -8.82190023e+02],
         [ 1.10572000e+00, -8.82157537e+02],
         [ 1.12072000e+00, -8.82122486e+02],
         [ 1.13572000e+00, -8.82085351e+02],
         [ 1.15072000e+00, -8.82046572e+02],
         [ 1.16572000e+00, -8.82006543e+02],
         [ 1.18072000e+00, -8.81965620e+02],
         [ 1.19572000e+00, -8.81924129e+02],
         [ 1.21072000e+00, -8.81882352e+02],
         [ 1.22572000e+00, -8.81840529e+02],
         [ 1.24072000e+00, -8.81798891e+02],
         [ 1.25572000e+00, -8.81757637e+02],
         [ 1.27072000e+00, -8.81716927e+02],
         [ 1.28572000e+00, -8.81676912e+02],
         [ 1.30072000e+00, -8.81637709e+02],
         [ 1.31572000e+00, -8.81599426e+02],
         [ 1.33072000e+00, -8.81562158e+02],
         [ 1.34572000e+00, -8.81525954e+02],
         [ 1.36072000e+00, -8.81490875e+02],
         [ 1.37572000e+00, -8.81456940e+02],
         [ 1.39072000e+00, -8.81424165e+02],
         [ 1.40572000e+00, -8.81392529e+02],
         [ 1.42072000e+00, -8.81362006e+02],
         [ 1.43572000e+00, -8.81332560e+02],
         [ 1.45072000e+00, -8.81304128e+02],
         [ 1.46572000e+00, -8.81276641e+02],
         [ 1.48072000e+00, -8.81250001e+02],
         [ 1.49572000e+00, -8.81224091e+02],
         [ 1.51072000e+00, -8.81198772e+02],
         [ 1.52572000e+00, -8.81173890e+02],
         [ 1.54072000e+00, -8.81149249e+02],
         [ 1.55572000e+00, -8.81124643e+02],
         [ 1.57072000e+00, -8.81099837e+02],
         [ 1.58572000e+00, -8.81074573e+02],
         [ 1.60072000e+00, -8.81048532e+02],
         [ 1.61572000e+00, -8.81021395e+02],
         [ 1.63072000e+00, -8.80992785e+02],
         [ 1.64572000e+00, -8.80962288e+02],
         [ 1.66072000e+00, -8.80929430e+02],
         [ 1.67572000e+00, -8.80893698e+02]])},
 {'OH_PES_O96.H21': array([[ 6.16500000e-01, -8.73241702e+02],
         [ 6.31500000e-01, -8.74393189e+02],
         [ 6.46500000e-01, -8.75418202e+02],
         [ 6.61500000e-01, -8.76329432e+02],
         [ 6.76500000e-01, -8.77138317e+02],
         [ 6.91500000e-01, -8.77855183e+02],
         [ 7.06500000e-01, -8.78489328e+02],
         [ 7.21500000e-01, -8.79049118e+02],
         [ 7.36500000e-01, -8.79542109e+02],
         [ 7.51500000e-01, -8.79975085e+02],
         [ 7.66500000e-01, -8.80354171e+02],
         [ 7.81500000e-01, -8.80684884e+02],
         [ 7.96500000e-01, -8.80972192e+02],
         [ 8.11500000e-01, -8.81220561e+02],
         [ 8.26500000e-01, -8.81434035e+02],
         [ 8.41500000e-01, -8.81616237e+02],
         [ 8.56500000e-01, -8.81770430e+02],
         [ 8.71500000e-01, -8.81899546e+02],
         [ 8.86500000e-01, -8.82006236e+02],
         [ 9.01500000e-01, -8.82092882e+02],
         [ 9.16500000e-01, -8.82161629e+02],
         [ 9.31500000e-01, -8.82214391e+02],
         [ 9.46500000e-01, -8.82252903e+02],
         [ 9.61500000e-01, -8.82278730e+02],
         [ 9.76500000e-01, -8.82293279e+02],
         [ 9.91500000e-01, -8.82297821e+02],
         [ 1.00650000e+00, -8.82293503e+02],
         [ 1.02150000e+00, -8.82281355e+02],
         [ 1.03650000e+00, -8.82262328e+02],
         [ 1.05150000e+00, -8.82237269e+02],
         [ 1.06650000e+00, -8.82206945e+02],
         [ 1.08150000e+00, -8.82172063e+02],
         [ 1.09650000e+00, -8.82133265e+02],
         [ 1.11150000e+00, -8.82091135e+02],
         [ 1.12650000e+00, -8.82046206e+02],
         [ 1.14150000e+00, -8.81998935e+02],
         [ 1.15650000e+00, -8.81949766e+02],
         [ 1.17150000e+00, -8.81899104e+02],
         [ 1.18650000e+00, -8.81847304e+02],
         [ 1.20150000e+00, -8.81794699e+02],
         [ 1.21650000e+00, -8.81741569e+02],
         [ 1.23150000e+00, -8.81688199e+02],
         [ 1.24650000e+00, -8.81634823e+02],
         [ 1.26150000e+00, -8.81581666e+02],
         [ 1.27650000e+00, -8.81528914e+02],
         [ 1.29150000e+00, -8.81476745e+02],
         [ 1.30650000e+00, -8.81425328e+02],
         [ 1.32150000e+00, -8.81374796e+02],
         [ 1.33650000e+00, -8.81325267e+02],
         [ 1.35150000e+00, -8.81276842e+02],
         [ 1.36650000e+00, -8.81229621e+02],
         [ 1.38150000e+00, -8.81183674e+02],
         [ 1.39650000e+00, -8.81139069e+02],
         [ 1.41150000e+00, -8.81095854e+02],
         [ 1.42650000e+00, -8.81054069e+02],
         [ 1.44150000e+00, -8.81013744e+02],
         [ 1.45650000e+00, -8.80974895e+02],
         [ 1.47150000e+00, -8.80937523e+02],
         [ 1.48650000e+00, -8.80901618e+02],
         [ 1.50150000e+00, -8.80867179e+02],
         [ 1.51650000e+00, -8.80834177e+02],
         [ 1.53150000e+00, -8.80802578e+02],
         [ 1.54650000e+00, -8.80772338e+02],
         [ 1.56150000e+00, -8.80743395e+02],
         [ 1.57650000e+00, -8.80715681e+02],
         [ 1.59150000e+00, -8.80689129e+02],
         [ 1.60650000e+00, -8.80663652e+02],
         [ 1.62150000e+00, -8.80639137e+02],
         [ 1.63650000e+00, -8.80615475e+02],
         [ 1.65150000e+00, -8.80592544e+02],
         [ 1.66650000e+00, -8.80570194e+02]])},
 {'OH_PES_O96.H20': array([[ 6.04582000e-01, -8.72300216e+02],
         [ 6.19582000e-01, -8.73561937e+02],
         [ 6.34582000e-01, -8.74686005e+02],
         [ 6.49582000e-01, -8.75686189e+02],
         [ 6.64582000e-01, -8.76574900e+02],
         [ 6.79582000e-01, -8.77363332e+02],
         [ 6.94582000e-01, -8.78061576e+02],
         [ 7.09582000e-01, -8.78678711e+02],
         [ 7.24582000e-01, -8.79222927e+02],
         [ 7.39582000e-01, -8.79701603e+02],
         [ 7.54582000e-01, -8.80121375e+02],
         [ 7.69582000e-01, -8.80488219e+02],
         [ 7.84582000e-01, -8.80807516e+02],
         [ 7.99582000e-01, -8.81084108e+02],
         [ 8.14582000e-01, -8.81322357e+02],
         [ 8.29582000e-01, -8.81526199e+02],
         [ 8.44582000e-01, -8.81699160e+02],
         [ 8.59582000e-01, -8.81844412e+02],
         [ 8.74582000e-01, -8.81964818e+02],
         [ 8.89582000e-01, -8.82062939e+02],
         [ 9.04582000e-01, -8.82141090e+02],
         [ 9.19582000e-01, -8.82201340e+02],
         [ 9.34582000e-01, -8.82245547e+02],
         [ 9.49582000e-01, -8.82275383e+02],
         [ 9.64582000e-01, -8.82292355e+02],
         [ 9.79582000e-01, -8.82297821e+02],
         [ 9.94582000e-01, -8.82292998e+02],
         [ 1.00958000e+00, -8.82278994e+02],
         [ 1.02458000e+00, -8.82256803e+02],
         [ 1.03958000e+00, -8.82227319e+02],
         [ 1.05458000e+00, -8.82191372e+02],
         [ 1.06958000e+00, -8.82149703e+02],
         [ 1.08458000e+00, -8.82102985e+02],
         [ 1.09958000e+00, -8.82051837e+02],
         [ 1.11458000e+00, -8.81996795e+02],
         [ 1.12958000e+00, -8.81938369e+02],
         [ 1.14458000e+00, -8.81877040e+02],
         [ 1.15958000e+00, -8.81813220e+02],
         [ 1.17458000e+00, -8.81747295e+02],
         [ 1.18958000e+00, -8.81679613e+02],
         [ 1.20458000e+00, -8.81610504e+02],
         [ 1.21958000e+00, -8.81540257e+02],
         [ 1.23458000e+00, -8.81469129e+02],
         [ 1.24958000e+00, -8.81397378e+02],
         [ 1.26458000e+00, -8.81325227e+02],
         [ 1.27958000e+00, -8.81252876e+02],
         [ 1.29458000e+00, -8.81180500e+02],
         [ 1.30958000e+00, -8.81108262e+02],
         [ 1.32458000e+00, -8.81036324e+02],
         [ 1.33958000e+00, -8.80964820e+02],
         [ 1.35458000e+00, -8.80893870e+02],
         [ 1.36958000e+00, -8.80823581e+02],
         [ 1.38458000e+00, -8.80754061e+02],
         [ 1.39958000e+00, -8.80685394e+02],
         [ 1.41458000e+00, -8.80617652e+02],
         [ 1.42958000e+00, -8.80550899e+02],
         [ 1.44458000e+00, -8.80485199e+02],
         [ 1.45958000e+00, -8.80420602e+02],
         [ 1.47458000e+00, -8.80357146e+02],
         [ 1.48958000e+00, -8.80294858e+02],
         [ 1.50458000e+00, -8.80233776e+02],
         [ 1.51958000e+00, -8.80173931e+02],
         [ 1.53458000e+00, -8.80115341e+02],
         [ 1.54958000e+00, -8.80058018e+02],
         [ 1.56458000e+00, -8.80001976e+02],
         [ 1.57958000e+00, -8.79947223e+02],
         [ 1.59458000e+00, -8.79893766e+02],
         [ 1.60958000e+00, -8.79841603e+02],
         [ 1.62458000e+00, -8.79790732e+02],
         [ 1.63958000e+00, -8.79741158e+02],
         [ 1.65458000e+00, -8.79692874e+02]])}]
In [9]:
# Make plot of all PES in the row
plt.rcParams['figure.figsize'] = (10,7)
plt.xlabel("$R_{OH}$ [Å]")
plt.ylabel("$E_{total}$ [eV]")
for i in range(len(all_PES)):
    D=[value for key,value in all_PES[i].items()]
    plt.plot(D[0][:,0],D[0][:,1])
In [10]:
# Plot for selected OH_PES 
PES= structure.row.data[all_PES_keys[0]]
plt.xlabel("$R_{OH}$ [Å]")
plt.ylabel("$E_{total}$ [eV]")
plt.title(all_PES_keys[0])
plt.plot(PES[:,0],PES[:,1])
Out[10]:
[<matplotlib.lines.Line2D at 0x7f40ee986cf8>]
In [11]:
# Take only the rows that contain data
DVR_data= structure.row.data.DVR_data[ ~np.all(structure.row.data.DVR_data == 0, axis=1) ]

# Calculate harmonic frequecies from the energy levels
def calc_harm(x):
    return [3*(x[2]-x[1])-(x[3]-x[1])]

harmonic= np.apply_along_axis(calc_harm, axis=1, arr=DVR_data)
print (harmonic)
[[3209.298]
 [3168.328]
 [3050.583]
 [3089.524]
 [3298.198]
 [2951.102]
 [3149.124]
 [3088.742]
 [2949.342]
 [3139.833]
 [3292.214]
 [3024.27 ]
 [3187.219]
 [3350.137]
 [3217.215]
 [3404.848]
 [3616.687]
 [3377.052]]
In [12]:
# Take only the rows that contain data
DVR_data= structure.row.data.DVR_data[ ~np.all(structure.row.data.DVR_data == 0, axis=1) ]

# Calculate anharmonicity
def anharm_corr(x):
    w01= x[2]-x[1]
    w02= x[3]-x[1]
    return [(2*w01-w02)/2.]

anharmonicity= np.apply_along_axis(anharm_corr, axis=1, arr=DVR_data)
print (anharmonicity)
[[172.5855]
 [182.288 ]
 [182.748 ]
 [187.091 ]
 [152.6435]
 [192.493 ]
 [182.18  ]
 [188.171 ]
 [185.575 ]
 [176.6705]
 [156.4765]
 [183.36  ]
 [157.636 ]
 [136.1995]
 [165.103 ]
 [133.123 ]
 [ 95.708 ]
 [139.94  ]]